From 4826f92aed32ad494bfd872818864fcdca3c3c7f Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Sat, 19 Oct 2024 12:00:06 +0300 Subject: [PATCH 01/27] Minor: Improvements to Species --- arc/species/species.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/arc/species/species.py b/arc/species/species.py index 7c0df39d7c..d3cc1e5d03 100644 --- a/arc/species/species.py +++ b/arc/species/species.py @@ -963,9 +963,9 @@ def from_yml_file(self, label: str = None) -> bool: try: self.mol = Molecule().from_adjacency_list(adjlist=arkane_spc.adjacency_list, raise_atomtype_exception=False) - except ValueError: + except ValueError as e: print(f'Could not read adjlist:\n{arkane_spc.adjacency_list}') # should *not* be logging - raise + raise e elif arkane_spc.inchi is not None: self.mol = Molecule().from_inchi(inchistr=arkane_spc.inchi, raise_atomtype_exception=False) elif arkane_spc.smiles is not None: @@ -1598,7 +1598,7 @@ def mol_from_xyz(self, charge=self.charge) perceived_mol = mol_b or mol_s if perceived_mol is not None: - allow_nonisomorphic_2d = (self.charge is not None and self.charge) \ + allow_nonisomorphic_2d = self.charge \ or self.mol.has_charge() or perceived_mol.has_charge() \ or (self.multiplicity is not None and self.multiplicity >= 3) \ or self.mol.multiplicity >= 3 or perceived_mol.multiplicity >= 3 @@ -1755,7 +1755,7 @@ def set_transport_data(self, dipoleMoment=(dipole_moment, 'De'), polarizability=polar, rotrelaxcollnum=2, # rotational relaxation collision number at 298 K - comment=comment + comment=comment, ) def check_xyz_isomorphism(self, From 6bb899435e92d7bdd99f0a8438b825193aff44c3 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Sat, 19 Oct 2024 12:01:02 +0300 Subject: [PATCH 02/27] Minor: Style modifications to AM driver --- arc/mapping/driver.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/arc/mapping/driver.py b/arc/mapping/driver.py index e378eedd69..ff8eac38ce 100644 --- a/arc/mapping/driver.py +++ b/arc/mapping/driver.py @@ -245,7 +245,7 @@ def map_rxn(rxn: 'ARCReaction', # step 2: assign_labels_to_products(rxn, p_label_dict) - #step 3: + # step 3: reactants, products = copy_species_list_for_mapping(rxn.r_species), copy_species_list_for_mapping(rxn.p_species) label_species_atoms(reactants), label_species_atoms(products) @@ -261,7 +261,7 @@ def map_rxn(rxn: 'ARCReaction', r_cuts, p_cuts = update_xyz(r_cuts), update_xyz(p_cuts) - #step 4: + # step 4: pairs_of_reactant_and_products = pairing_reactants_and_products_for_mapping(r_cuts, p_cuts) if len(p_cuts): logger.error(f"Could not find isomorphism for scissored species: {[cut.mol.smiles for cut in p_cuts]}") @@ -269,5 +269,5 @@ def map_rxn(rxn: 'ARCReaction', # step 5: maps = map_pairs(pairs_of_reactant_and_products) - #step 6: + # step 6: return glue_maps(maps, pairs_of_reactant_and_products) From 4e7a4fb39a0a37cf97733a0c0636d22b74046a5a Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Sat, 19 Oct 2024 12:01:45 +0300 Subject: [PATCH 03/27] Minor: Style modifications to AM engine --- arc/mapping/engine.py | 21 +++++++++------------ 1 file changed, 9 insertions(+), 12 deletions(-) diff --git a/arc/mapping/engine.py b/arc/mapping/engine.py index 45d97ce724..4cdbc22b33 100644 --- a/arc/mapping/engine.py +++ b/arc/mapping/engine.py @@ -1148,7 +1148,7 @@ def pairing_reactants_and_products_for_mapping(r_cuts: List[ARCSpecies], def map_pairs(pairs): """ - A function that maps the mached species together + A function that maps the matched species together Args: pairs: A list of the pairs of reactants and species @@ -1156,38 +1156,36 @@ def map_pairs(pairs): Returns: A list of the mapped species """ - maps = list() for pair in pairs: maps.append(map_two_species(pair[0], pair[1])) - return maps def label_species_atoms(spcs): """ - Adds the labels to the ``.mol.atoms`` properties of the species obect. + Adds the labels to the ``.mol.atoms`` properties of the species object instance. Args: spcs: ARCSpecies object to be labeled. """ - index=0 + index = 0 for spc in spcs: for atom in spc.mol.atoms: atom.label = str(index) - index+=1 + index += 1 -def glue_maps(maps, pairs_of_reactant_and_products): +def glue_maps(maps, pairs_of_reactant_and_products) -> List[int]: """ a function that joins together the maps from the parts of the reaction. Args: - rxn: ARCReaction that requires atom mapping maps: The list of all maps of the isomorphic cuts. + pairs_of_reactant_and_products: The pairs of the reactants and the products. Returns: - an Atom Map of the compleate reaction. + List[int]: An atom map of the complete reaction. """ am_dict = dict() for _map, pair in zip(maps, pairs_of_reactant_and_products): @@ -1200,16 +1198,15 @@ def glue_maps(maps, pairs_of_reactant_and_products): def determine_bdes_on_spc_based_on_atom_labels(spc: "ARCSpecies", bde: Tuple[int, int]) -> bool: """ - A function for determining whether or not the species in question containt the bond specified by the bond dissociation indices. + A function for determining whether the species in question contains the bond specified by the bond dissociation indices. Also, assigns the correct BDE to the species. Args: spc (ARCSpecies): The species in question, with labels atom indices. bde (Tuple[int, int]): The bde in question. - add_bdes (bool): Whether or not to add the bde to the species. Returns: - bool: Whether or not the bde is based on the atom labels. + bool: Whether the bde is based on the atom labels. """ bde = convert_list_index_0_to_1(bde, direction=-1) index1, index2 = bde[0], bde[1] From 76adf82db85f59f3d5ebfd6f8147814d8758bd1a Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Mon, 14 Oct 2024 09:36:24 +0300 Subject: [PATCH 04/27] Parse standard orientation geometry from Gaussian log files --- arc/parser.py | 18 ++++++++++-------- 1 file changed, 10 insertions(+), 8 deletions(-) diff --git a/arc/parser.py b/arc/parser.py index 028d5e9405..593c33b62a 100644 --- a/arc/parser.py +++ b/arc/parser.py @@ -254,13 +254,7 @@ def parse_geometry(path: str) -> Optional[Dict[str, tuple]]: if 'final structure:' in line: final_structure = True return str_to_xyz(xyz_str) - - log = ess_factory(fullpath=path, check_for_errors=False) - try: - coords, number, _ = log.load_geometry() - except LogError: - logger.debug(f'Could not parse xyz from {path}') - + if software == 'gaussian': # Try parsing Gaussian standard orientation instead of the input orientation parsed by Arkane. lines = _get_lines_from_file(path) for i in range(len(lines)): @@ -274,9 +268,14 @@ def parse_geometry(path: str) -> Optional[Dict[str, tuple]]: xyz_str += f'{qcel.periodictable.to_E(int(splits[1]))} {splits[3]} {splits[4]} {splits[5]}\n' j += 1 break - if xyz_str: return str_to_xyz(xyz_str) + + log = ess_factory(fullpath=path, check_for_errors=False) + try: + coords, number, _ = log.load_geometry() + except LogError: + logger.debug(f'Could not parse xyz from {path}') return None return xyz_from_data(coords=coords, numbers=number) @@ -367,6 +366,9 @@ def identify_ess(path: str) -> Optional[str]: if 'x T B' in line: software = 'xtb' break + if 'Gaussian' in line: + software = 'gaussian' + break return software From 89c04cec9b38911bc175b42641b65e094084c5dc Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Mon, 14 Oct 2024 09:37:14 +0300 Subject: [PATCH 05/27] Tests: Parse Gaussian standard orientation and identify Gaussian log files --- arc/parser_test.py | 10 ++++++++++ 1 file changed, 10 insertions(+) diff --git a/arc/parser_test.py b/arc/parser_test.py index 2643cb2e9d..6e7ee23f39 100644 --- a/arc/parser_test.py +++ b/arc/parser_test.py @@ -383,6 +383,14 @@ def test_parse_geometry(self): 'coords': ((0.0, 0.0, 1.0), (0.0, 0.0, 0.0), (1.0, 0.0, 0.0))} self.assertTrue(almost_equal_coords(xyz_4, expected_xyz_4)) + path_5 = os.path.join(ARC_PATH, 'arc', 'testing', 'freq', 'TS_NH3+H=NH2+H2.out') + xyz_5 = parser.parse_geometry(path=path_5) + expected_xyz_5 = {'symbols': ('N', 'H', 'H', 'H', 'H'), 'isotopes': (14, 1, 1, 1, 1), + 'coords': ((-0.0, 0.317177, 0.0), (-0.624513, 0.203027, 0.807493), + (-0.624513, 0.203027, -0.807493), (0.59, -0.871703, -0.0), + (0.659027, -1.754591, -0.0))} + self.assertTrue(almost_equal_coords(xyz_5, expected_xyz_5)) + def test_parse_trajectory(self): """Test parsing trajectories""" path = os.path.join(ARC_PATH, 'arc', 'testing', 'xyz', 'scan_optim.xyz') @@ -488,6 +496,8 @@ def test_identify_ess(self): self.assertEqual(ess, 'xtb') ess = parser.identify_ess(os.path.join(ARC_PATH, 'arc', 'testing', 'mockter.yml')) self.assertEqual(ess, 'mockter') + ess = parser.identify_ess(os.path.join(ARC_PATH, 'arc', 'testing', 'freq', 'TS_NH3+H=NH2+H2.out')) + self.assertEqual(ess, 'gaussian') def test_parse_zpe(self): """Test the parse_zpe() function for parsing zero point energies""" From 382fcc2f7de3c21e5ff964b4d0d6494c1809e514 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Sun, 2 Jun 2024 09:52:14 +0300 Subject: [PATCH 06/27] Added the species get_bonds() method --- arc/species/species.py | 13 +++++++++++++ 1 file changed, 13 insertions(+) diff --git a/arc/species/species.py b/arc/species/species.py index d3cc1e5d03..91db9f9ab8 100644 --- a/arc/species/species.py +++ b/arc/species/species.py @@ -2019,6 +2019,19 @@ def populate_ts_checks(self): self.ts_checks = {key: None for key in keys} self.ts_checks['warnings'] = '' + def get_bonds(self) -> List[tuple]: + """ + Generate a list of length-2 tuples indicating the bonding atoms in the molecule. + + Returns: + list: A list of length-2 tuples indicating the bonding atoms. + """ + bonds = list() + for atom1 in self.mol.atoms: + for atom2, bond12 in atom1.edges.items(): + bonds.append(tuple(sorted((self.mol.atoms.index(atom1), self.mol.atoms.index(atom2))))) + return list(set(bonds)) + class TSGuess(object): """ From 42ba68f2948e216085b0acab75401923d266e9cf Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Sun, 2 Jun 2024 09:52:24 +0300 Subject: [PATCH 07/27] Tests: species get_bonds() --- arc/species/species_test.py | 15 +++++++++++++++ 1 file changed, 15 insertions(+) diff --git a/arc/species/species_test.py b/arc/species/species_test.py index 7a0b1a5658..6881c88071 100644 --- a/arc/species/species_test.py +++ b/arc/species/species_test.py @@ -2624,6 +2624,21 @@ def test_split_mol(self): self.assertEqual(m.to_smiles(), 'O') self.assertEqual(fragments, [[0, 3, 4], [1, 5, 6], [2, 7, 8]]) + def test_get_bonds(self): + """Test the get_bonds() function.""" + bonds = self.spc1.get_bonds() + self.assertEqual(bonds, [(0, 1), (1, 2), (1, 5), (0, 4), (0, 3)]) + + bonds = self.spc2.get_bonds() + self.assertEqual(bonds, [(0, 1)]) + + bonds = self.spc12.get_bonds() + self.assertEqual(bonds, [(9, 26), (10, 11), (14, 30), (5, 6), (1, 17), (15, 31), (3, 21), (8, 9), + (10, 15), (0, 16), (0, 10), (1, 2), (2, 19), (4, 9), (6, 7), (12, 13), (7, 24), + (11, 27), (13, 29), (5, 22), (3, 4), (12, 28), (8, 25), (4, 5), (2, 20), (2, 3), + (6, 23), (14, 15), (11, 12), (0, 1), (13, 14), (1, 18), (7, 8)]) + + @classmethod def tearDownClass(cls): """ From cf1005584b279f1affbd6a6598d5621aadb8b0bc Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Tue, 18 Jun 2024 08:46:35 +0300 Subject: [PATCH 08/27] Added Reaction.get_formed_and_broken_bonds() --- arc/reaction.py | 12 ++++++++++++ 1 file changed, 12 insertions(+) diff --git a/arc/reaction.py b/arc/reaction.py index 84fffc6b6c..85f676953f 100644 --- a/arc/reaction.py +++ b/arc/reaction.py @@ -963,6 +963,18 @@ def get_bonds(self) -> Tuple[list, list]: len_atoms += spc.number_of_atoms return r_bonds, p_bonds + def get_formed_and_broken_bonds(self) -> Tuple[List[Tuple[int, int]], List[Tuple[int, int]]]: + """ + Get all bonds that were formed or broken in the reaction. + + Returns: + Tuple[List[Tuple[int, int]], List[Tuple[int, int]]]: The formed and broken bonds. + """ + r_bonds, p_bonds = self.get_bonds() + r_bonds, p_bonds = set(r_bonds), set(p_bonds) + formed_bonds, broken_bonds = p_bonds - r_bonds, r_bonds - p_bonds + return list(formed_bonds), list(broken_bonds) + def copy_e0_values(self, other_rxn: Optional['ARCReaction']): """ Copy the E0 values from another reaction object instance for the TS From a63bcc7ee355d1d63c561091d846733ff16c950d Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Tue, 18 Jun 2024 08:51:10 +0300 Subject: [PATCH 09/27] Modified Reaction.get_bonds() Added r_bonds_only to Reaction.get_bonds() --- arc/reaction.py | 43 +++++++++++++++++++++++++++++++------------ 1 file changed, 31 insertions(+), 12 deletions(-) diff --git a/arc/reaction.py b/arc/reaction.py index 85f676953f..76cae3a404 100644 --- a/arc/reaction.py +++ b/arc/reaction.py @@ -942,25 +942,44 @@ def get_element_mass(self) -> List[float]: masses.append(get_element_mass(atom.element.symbol)[0]) return masses - def get_bonds(self) -> Tuple[list, list]: + def get_bonds(self, + r_bonds_only: bool = False, + ) -> Tuple[List[Tuple[int, int]], List[Tuple[int, int]]]: """ - Get the connectivity of the reactants and products. + Get the connectivity of the reactants and products, all mapped to the atom indices of the reactants. + + Args: + r_bonds_only (bool, optional): Whether to return only the reactant bonds. Returns: - Tuple[List[Tuple[int, int]]]: + Tuple[List[Tuple[int, int]], List[Tuple[int, int]]] A length-2 tuple is which entries represent reactants and product information, respectively. Each entry is a list of tuples, each represents a bond and contains sorted atom indices. """ + reactants, products = self.get_reactants_and_products() r_bonds, p_bonds = list(), list() - for bonds, spc_list in zip([r_bonds, p_bonds], [self.r_species, self.p_species]): - len_atoms = 0 - for spc in spc_list: - for i, atom_1 in enumerate(spc.mol.atoms): - for atom2, bond12 in atom_1.edges.items(): - bond = tuple(sorted([i + len_atoms, spc.mol.atoms.index(atom2) + len_atoms])) - if bond not in bonds: - bonds.append(bond) - len_atoms += spc.number_of_atoms + len_atoms = 0 + for spc in reactants: + for i, atom_1 in enumerate(spc.mol.atoms): + for atom2, bond12 in atom_1.edges.items(): + bond = tuple(sorted([i + len_atoms, spc.mol.atoms.index(atom2) + len_atoms])) + if bond not in r_bonds: + r_bonds.append(bond) + len_atoms += spc.number_of_atoms + len_atoms = 0 + if r_bonds_only: + return r_bonds, p_bonds + for spc in products: + for i, atom_1 in enumerate(spc.mol.atoms): + for atom2, bond12 in atom_1.edges.items(): + bond = [i + len_atoms, spc.mol.atoms.index(atom2) + len_atoms] + bond = tuple(sorted([self.atom_map.index(bond[0]), self.atom_map.index(bond[1])])) + if bond not in p_bonds: + p_bonds.append(bond) + len_atoms += spc.number_of_atoms + mapped_p_bonds = list() + for p_bond in p_bonds: + mapped_p_bonds.append(tuple([self.atom_map.index(p_bond[0]), self.atom_map.index(p_bond[1])])) return r_bonds, p_bonds def get_formed_and_broken_bonds(self) -> Tuple[List[Tuple[int, int]], List[Tuple[int, int]]]: From 0e8e1ad12e128ce2788719740700a4a8b02b44e6 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Tue, 18 Jun 2024 08:51:59 +0300 Subject: [PATCH 10/27] Tests: Reaction get_bonds() and get_formed_and_broken_bonds() --- arc/reaction_test.py | 48 ++++++++++++++++++++++++++++++++++++++++++-- 1 file changed, 46 insertions(+), 2 deletions(-) diff --git a/arc/reaction_test.py b/arc/reaction_test.py index 51b87cb4a3..951f0137ad 100644 --- a/arc/reaction_test.py +++ b/arc/reaction_test.py @@ -99,11 +99,33 @@ def setUpClass(cls): H -0.36439762 -1.57761595 -0.41622918 H -1.43807526 1.62776079 0.73816131 H -1.28677889 1.04716138 -1.01532486""" + cls.ho2_xyz = """O 1.00509800 -0.18331500 -0.00000000 + O -0.16548400 0.44416100 0.00000000 + H -0.83961400 -0.26084600 0.00000000""" + cls.n2h4_xyz = """N -0.66510800 -0.10671700 -0.25444200 + N 0.63033400 0.04211900 0.34557500 + H -1.16070500 0.76768900 -0.12511600 + H -1.21272700 -0.83945300 0.19196500 + H 1.26568700 -0.57247200 -0.14993500 + H 0.63393800 -0.23649100 1.32457000""" + cls.h2o2_xyz = """O 0.60045000 -0.40342400 0.24724100 + O -0.59754500 0.41963800 0.22641300 + H 1.20401100 0.16350100 -0.25009400 + H -1.20691600 -0.17971500 -0.22356000""" + cls.n2h3_xyz = """N 0.74263400 -0.29604200 0.40916100 + N -0.39213800 -0.13735700 -0.31177100 + H 1.49348100 0.07315400 -0.18245700 + H -1.18274100 -0.63578900 0.07132400 + H -0.36438800 -0.12591900 -1.32684600""" cls.rxn1 = ARCReaction(reactants=['CH4', 'OH'], products=['CH3', 'H2O'], rmg_reaction=Reaction(reactants=[Species(label='CH4', smiles='C'), Species(label='OH', smiles='[OH]')], products=[Species(label='CH3', smiles='[CH3]'), Species(label='H2O', smiles='O')])) + cls.rxn_1_w_xyz = ARCReaction(r_species=[ARCSpecies(label='CH4', smiles='C', xyz=cls.ch4_xyz), + ARCSpecies(label='OH', smiles='[OH]', xyz=cls.oh_xyz)], + p_species=[ARCSpecies(label='CH3', smiles='[CH3]', xyz=cls.ch3_xyz), + ARCSpecies(label='H2O', smiles='O', xyz=cls.h2o_xyz)]) cls.rxn2 = ARCReaction(reactants=['C2H5', 'OH'], products=['C2H4', 'H2O'], rmg_reaction=Reaction(reactants=[Species(label='C2H5', smiles='C[CH2]'), Species(label='OH', smiles='[OH]')], @@ -152,6 +174,10 @@ def setUpClass(cls): Species(label='NO', smiles='[N]=O')])) cls.rxn11 = ARCReaction(r_species=[ARCSpecies(label='C[CH]C', smiles='C[CH]C', xyz=cls.ch3chch3_xyz)], p_species=[ARCSpecies(label='[CH2]CC', smiles='[CH2]CC', xyz=cls.ch3ch2ch2_xyz)]) + cls.rxn_12_w_xyz = ARCReaction(r_species=[ARCSpecies(label='HO2', smiles='O[O]', xyz=cls.ho2_xyz), + ARCSpecies(label='N2H4', smiles='NN', xyz=cls.n2h4_xyz)], + p_species=[ARCSpecies(label='H2O2', smiles='OO', xyz=cls.h2o2_xyz), + ARCSpecies(label='N2H3', smiles='N[NH]', xyz=cls.n2h3_xyz)]) def test_str(self): """Test the string representation of the object""" @@ -1878,9 +1904,27 @@ def test_get_element_masses(self): def test_get_bonds(self): """Test the get_bonds() method.""" - r_bonds, p_bonds = self.rxn1.get_bonds() + r_bonds, p_bonds = self.rxn_1_w_xyz.get_bonds() self.assertEqual(r_bonds, [(0, 1), (0, 2), (0, 3), (0, 4), (5, 6)]) # CH4 + OH - self.assertEqual(p_bonds, [(0, 1), (0, 2), (0, 3), (4, 5), (4, 6)]) # CH3 + H2O + self.assertEqual(p_bonds, [(0, 2), (0, 3), (0, 4), (5, 6), (1, 5)]) # CH3 + H2O + + r_bonds, p_bonds = self.rxn_12_w_xyz.get_bonds() + self.assertEqual(r_bonds, [(0, 1), (1, 2), (3, 4), (3, 5), (3, 6), (4, 7), (4, 8)]) # HO2 + N2H4 + self.assertEqual(p_bonds, [(0, 1), (1, 2), (0, 5), (3, 4), (3, 6), (4, 7), (4, 8)]) # H2O2 + N2H3 + + r_bonds, p_bonds = self.rxn_12_w_xyz.get_bonds(r_bonds_only=True) + self.assertEqual(r_bonds, [(0, 1), (1, 2), (3, 4), (3, 5), (3, 6), (4, 7), (4, 8)]) + self.assertEqual(p_bonds, []) + + def test_get_formed_and_broken_bonds(self): + """Test the get_formed_and_broken_bonds() function.""" + formed_bonds, broken_bonds = self.rxn_1_w_xyz.get_formed_and_broken_bonds() + self.assertEqual(formed_bonds, [(1, 5)]) + self.assertEqual(broken_bonds, [(0, 1)]) + + formed_bonds, broken_bonds = self.rxn_12_w_xyz.get_formed_and_broken_bonds() + self.assertEqual(formed_bonds, [(0, 5)]) + self.assertEqual(broken_bonds, [(3, 5)]) def test_multi_reactants(self): """Test that a reaction can be defined with many (>3) reactants or products given ts_xyz_guess.""" From bae2666208c3fa40015760448bb6740f4889689b Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Fri, 11 Oct 2024 11:14:44 +0300 Subject: [PATCH 11/27] Added Reaction.get_changed_bonds() --- arc/reaction.py | 47 ++++++++++++++++++++++++++++++++++++++++++++++- 1 file changed, 46 insertions(+), 1 deletion(-) diff --git a/arc/reaction.py b/arc/reaction.py index 76cae3a404..c81112c8db 100644 --- a/arc/reaction.py +++ b/arc/reaction.py @@ -9,7 +9,7 @@ from rmgpy.species import Species import arc.rmgdb as rmgdb -from arc.common import get_logger +from arc.common import generate_resonance_structures, get_logger from arc.exceptions import ReactionError, InputError from arc.species.converter import (check_xyz_dict, sort_xyz_using_indices, @@ -994,6 +994,51 @@ def get_formed_and_broken_bonds(self) -> Tuple[List[Tuple[int, int]], List[Tuple formed_bonds, broken_bonds = p_bonds - r_bonds, r_bonds - p_bonds return list(formed_bonds), list(broken_bonds) + def get_changed_bonds(self) -> List[Tuple[int, int]]: + """ + Get all bonds that change their bond order in the reaction. + + Returns: + List[Tuple[int, int]]: The bonds that change their bond order. + """ + r_bonds, p_bonds = self.get_bonds() + r_bonds, p_bonds = set(r_bonds), set(p_bonds) + shared_bonds = p_bonds.intersection(r_bonds) + reactants, products = self.get_reactants_and_products(arc=True, return_copies=True) + changed_bonds = list() + for bond in shared_bonds: + r_bos, p_bos = list(), list() + len_atoms = 0 + for reactant in reactants: + if bond[0] - len_atoms < len(reactant.mol.atoms) and bond[1] - len_atoms < len(reactant.mol.atoms): + mol_list = generate_resonance_structures(reactant.mol, + keep_isomorphic=True, + filter_structures=True, + save_order=True, + ) + for mol in mol_list: + atom1, atom2 = mol.atoms[bond[0] - len_atoms], mol.atoms[bond[1] - len_atoms] + r_bos.append(mol.get_bond(atom1, atom2).order) + len_atoms += reactant.number_of_atoms + break + len_atoms = 0 + for product in products: + mapped_bond = (self.atom_map[bond[0]], self.atom_map[bond[1]]) + if mapped_bond[0] - len_atoms < len(product.mol.atoms) and mapped_bond[1] - len_atoms < len(product.mol.atoms): + mol_list = generate_resonance_structures(product.mol, + keep_isomorphic=True, + filter_structures=True, + save_order=True, + ) + for mol in mol_list: + atom1, atom2 = mol.atoms[mapped_bond[0] - len_atoms], mol.atoms[mapped_bond[1] - len_atoms] + p_bos.append(mol.get_bond(atom1, atom2).order) + len_atoms += product.number_of_atoms + break + if len(r_bos) and len(p_bos) and sum(r_bos) / len(r_bos) != sum(p_bos) / len(p_bos): + changed_bonds.append(bond) + return changed_bonds + def copy_e0_values(self, other_rxn: Optional['ARCReaction']): """ Copy the E0 values from another reaction object instance for the TS From f9da9f2823119a17bfb3b6f3b0e1d2b60df6e599 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Fri, 11 Oct 2024 11:15:08 +0300 Subject: [PATCH 12/27] Tests: Reaction.get_changed_bonds() --- arc/reaction_test.py | 30 ++++++++++++++++++++++++++++++ 1 file changed, 30 insertions(+) diff --git a/arc/reaction_test.py b/arc/reaction_test.py index 951f0137ad..0337cd4a4a 100644 --- a/arc/reaction_test.py +++ b/arc/reaction_test.py @@ -1926,6 +1926,36 @@ def test_get_formed_and_broken_bonds(self): self.assertEqual(formed_bonds, [(0, 5)]) self.assertEqual(broken_bonds, [(3, 5)]) + def test_get_changed_bonds(self): + """Test the get_changed_bonds() function.""" + rxn_7 = ARCReaction(r_species=[ARCSpecies(label='C2H5NO2', smiles='[O-][N+](=O)CC', + xyz=""" O 0.62193295 1.59121319 -0.58381518 + N 0.43574593 0.41740669 0.07732982 + O 1.34135576 -0.35713755 0.18815532 + C -0.87783860 0.10001361 0.65582554 + C -1.73002357 -0.64880063 -0.38564362 + H -1.37248469 1.00642547 0.93625873 + H -0.74723653 -0.51714586 1.52009245 + H -1.23537748 -1.55521250 -0.66607681 + H -2.68617014 -0.87982825 0.03543830 + H -1.86062564 -0.03164117 -1.24991054""")], + p_species=[ARCSpecies(label='C2H5ONO', smiles='CCON=O', + xyz=""" O 0.17295033 0.86074746 -0.26735563 + N 0.91672790 -0.24436868 -0.54142357 + O 1.79483464 -0.57413163 0.20189010 + C -0.95986462 0.48910558 0.52227250 + C -1.81700256 -0.52654731 -0.25577875 + H -1.54504256 1.35857196 0.73789948 + H -0.62677356 0.04723842 1.43808021 + H -1.23182462 -1.39601368 -0.47140573 + H -2.66463333 -0.80462899 0.33506188 + H -2.15009363 -0.08468014 -1.17158646""")]) + changed_bonds = rxn_7.get_changed_bonds() + self.assertEqual(changed_bonds, [(0, 1), (1, 2)]) + + changed_bonds = self.rxn_1_w_xyz.get_changed_bonds() + self.assertEqual(changed_bonds, []) + def test_multi_reactants(self): """Test that a reaction can be defined with many (>3) reactants or products given ts_xyz_guess.""" with self.assertRaises(ReactionError): From fb728c4c5f539b420cc3eb3316b2b3351d39af86 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Mon, 7 Oct 2024 05:02:34 +0300 Subject: [PATCH 13/27] Added nmd check --- arc/checks/nmd.py | 493 ++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 493 insertions(+) create mode 100644 arc/checks/nmd.py diff --git a/arc/checks/nmd.py b/arc/checks/nmd.py new file mode 100644 index 0000000000..8781c15688 --- /dev/null +++ b/arc/checks/nmd.py @@ -0,0 +1,493 @@ +""" +A module for checking the normal mode displacement of a TS. +""" + +import numpy as np +from collections import Counter +from itertools import product +from typing import TYPE_CHECKING, Dict, List, Optional, Set, Tuple, Union + +import qcelemental as qcel + +import arc.rmgdb as rmgdb +from arc import parser +from arc.common import get_logger +from arc.species.converter import get_most_common_isotope_for_element, xyz_from_data, xyz_to_np_array +from arc.species.vectors import calculate_distance, VectorsError + +if TYPE_CHECKING: + from arc.job.adapter import JobAdapter + from arc.reaction import ARCReaction + from rmgpy.molecule.molecule import Molecule + +logger = get_logger() + + +def analyze_ts_normal_mode_displacement(reaction: 'ARCReaction', + job: Optional['JobAdapter'], + amplitude: Union[float, list] = 0.25, + weights: Union[bool, np.array] = True, + ) -> Optional[bool]: + """ + Analyze the normal mode displacement by identifying bonds that break and form + and comparing them to the expected given reaction. + Note that the TS geometry must be in the standard orientation for the normal mode displacement to be relevant. + + Args: + reaction (ARCReaction): The reaction for which the TS is checked. + job (JobAdapter): The frequency job object instance that points to the respective log file. + amplitude (Union[float, list]): The amplitude of the normal mode displacement motion to check. + If a list, all possible results are returned. + weights (Union[bool, np.array]): Whether to use weights for the displacement. + If ``False``, use ones as weights. If ``True``, use sqrt of atom masses. + If an array, use the array values it as individual weights per atom. + + Returns: + Optional[bool]: Whether the TS normal mode displacement is consistent with the desired reaction. + """ + if job is None: + return None + if reaction.family is None: + rmgdb.determine_family(reaction) + + ts_xyz = reaction.ts_species.get_xyz() + try: + freqs, normal_mode_disp = parser.parse_normal_mode_displacement(path=job.local_path_to_output_file) + except NotImplementedError: + logger.warning(f'Could not parse frequencies (and cannot compute NMD) for TS {reaction.ts_species.label}.') + return None + + amplitude = [amplitude] if isinstance(amplitude, (float, int)) else amplitude + weights = get_weights_from_xyz(xyz=ts_xyz, weights=weights) + r_eq_atoms, _ = find_equivalent_atoms(reaction=reaction, reactant_only=True) + formed_bonds, broken_bonds = reaction.get_formed_and_broken_bonds() + changed_bonds = reaction.get_changed_bonds() + for amp in amplitude: + if not amp: + continue + xyzs = get_displaced_xyzs(xyz=ts_xyz, amplitude=amp, normal_mode_disp=normal_mode_disp[0], weights=weights) + if is_nmd_correct_for_any_mapping(reaction=reaction, + xyzs=xyzs, + formed_bonds=formed_bonds, + broken_bonds=broken_bonds, + changed_bonds=changed_bonds, + r_eq_atoms=r_eq_atoms, + weights=weights, + amplitude=amp, + ): + return True + return False + + +def is_nmd_correct_for_any_mapping(reaction: 'ARCReaction', + xyzs: Tuple[dict, dict], + formed_bonds: List[Tuple[int, int]], + broken_bonds: List[Tuple[int, int]], + changed_bonds: List[Tuple[int, int]], + r_eq_atoms: List[List[int]], + weights: np.array, + amplitude: float, + ) -> bool: + """ + Check if the normal mode displacement is consistent with the desired reaction for any atom mapping. + + Args: + reaction (ARCReaction): The reaction for which the TS is checked. + xyzs (Tuple[dict, dict]): The Cartesian coordinates of the TS displaced along the normal mode. + formed_bonds (List[Tuple[int, int]]): The bonds that are formed in the reaction. + broken_bonds (List[Tuple[int, int]]): The bonds that are broken in the reaction. + changed_bonds (List[Tuple[int, int]]): The bonds that are changed in the reaction. + r_eq_atoms (List[List[int]]): A list of equivalent atoms in the reactants. + weights (np.array): The weights for the atoms. + amplitude (float): The motion amplitude. + + Returns: + bool: Whether the TS normal mode displacement is consistent with the desired reaction for any atom mapping. + """ + modified_bond_grand_list = get_eq_formed_and_broken_bonds(formed_bonds=formed_bonds, + broken_bonds=broken_bonds, + changed_bonds=changed_bonds, + r_eq_atoms=r_eq_atoms, + ) + for eq_formed_bonds, eq_broken_bonds, eq_changed_bonds in modified_bond_grand_list: + reactive_bonds_diffs, report = get_bond_length_changes(bonds=eq_formed_bonds + eq_broken_bonds + eq_changed_bonds, + xyzs=xyzs, + weights=weights, + amplitude=amplitude, + return_none_if_change_is_insignificant=True, + considered_reacttive=True, + ) + if reactive_bonds_diffs is None: + continue + r_bonds, _ = reaction.get_bonds(r_bonds_only=True) + non_reactive_bonds = list() + for bond in r_bonds: + if bond not in eq_formed_bonds and bond not in eq_broken_bonds and bond not in eq_changed_bonds: + non_reactive_bonds.append(bond) + baseline, std = get_bond_length_changes_baseline_and_std(non_reactive_bonds=non_reactive_bonds, + xyzs=xyzs, + weights=weights, + ) + if baseline is None: + continue + + min_reactive_bond_diff = np.min(reactive_bonds_diffs) + std = std or max(min_reactive_bond_diff * 1e-2, 1e-8) + sigma = (min_reactive_bond_diff - baseline) / std + if sigma > 2.5: + # print(f'V {report} {baseline[0]:.2e} {std:.2e} {sigma[0]:.2e}') + return True + return False + + +def get_eq_formed_and_broken_bonds(formed_bonds: List[Tuple[int, int]], + broken_bonds: List[Tuple[int, int]], + changed_bonds: List[Tuple[int, int]], + r_eq_atoms: List[List[int]], + ) -> List[Tuple[List[Tuple[int, int]], List[Tuple[int, int]], List[Tuple[int, int]]]]: + """ + Get the equivalent formed and broken bonds. + + Args: + formed_bonds (List[Tuple[int, int]]): The bonds that are formed in the reaction. + broken_bonds (List[Tuple[int, int]]): The bonds that are broken in the reaction. + changed_bonds (List[Tuple[int, int]]): The bonds that are changed in the reaction. + r_eq_atoms (List[List[int]]): A list of equivalent atoms in the reactants. + + Returns: + List[Tuple[List[Tuple[int, int]], List[Tuple[int, int]], List[Tuple[int, int]]]]: The equivalent formed and broken bonds. + """ + all_changing_indices = list() + for bond in formed_bonds + broken_bonds: + all_changing_indices.extend([bond[0], bond[1]]) + all_changing_indices = list(set(all_changing_indices)) + r_eq_atoms = [eq for eq in r_eq_atoms if any(i in eq for i in all_changing_indices)] + modified_bond_grand_list = translate_all_tuples_simultaneously(list_1=formed_bonds, + list_2=broken_bonds, + list_3=changed_bonds, + equivalences=r_eq_atoms) + return modified_bond_grand_list + + +def translate_all_tuples_simultaneously(list_1: List[Tuple[int, int]], + list_2: List[Tuple[int, int]], + list_3: List[Tuple[int, int]], + equivalences: List[List[int]], + ) -> List[Tuple[List[Tuple[int, int]], List[Tuple[int, int]], List[Tuple[int, int]]]]: + """ + Translate all tuples simultaneously using a mapping. + + Args: + list_1 (List[Tuple[int, int]]): The first list of tuples. + list_2 (List[Tuple[int, int]]): The second list of tuples. + list_3 (List[Tuple[int, int]]): The third list of tuples. + equivalences (List[List[int]]): A list of equivalent atoms. + + Returns: + List[Tuple[List[Tuple[int, int]], List[Tuple[int, int]], List[Tuple[int, int]]]]: The translated tuples. + """ + mapping = create_equivalence_mapping(equivalences) + all_indices = {i for tup in list_1 + list_2 + list_3 for i in tup} + translated_options = {i: mapping.get(i, [i]) for i in all_indices} + translated_combinations = list(product(*(translated_options[i] for i in all_indices))) + index_to_pos = {val: idx for idx, val in enumerate(all_indices)} + all_translated_tuples = list() + for combo in translated_combinations: + combo_dict = {i: combo[index_to_pos[i]] for i in all_indices} + translated_list_1 = [(combo_dict[a], combo_dict[b]) for (a, b) in list_1] + translated_list_2 = [(combo_dict[a], combo_dict[b]) for (a, b) in list_2] + translated_list_3 = [(combo_dict[a], combo_dict[b]) for (a, b) in list_3] + if len(translated_list_1) != len(set(translated_list_1)): + continue + if len(translated_list_2) != len(set(translated_list_2)): + continue + if len(translated_list_3) != len(set(translated_list_3)): + continue + all_translated_tuples.append((translated_list_1, translated_list_2, translated_list_3)) + return all_translated_tuples + + +def create_equivalence_mapping(equivalences: List[List[int]]) -> Dict[int, List[int]]: + """ + Create a mapping of atom indices to equivalence groups. + + Args: + equivalences (List[List[int]]): A list of equivalent atoms. + + Returns: + Dict[int, List[int]]: The mapping of atom indices to equivalence groups + """ + mapping = dict() + for group in equivalences: + for item in group: + mapping[item] = group + return mapping + + +def get_weights_from_xyz(xyz: dict, + weights: Union[bool, np.array] = True, + ) -> np.array: + """ + Get weights for atoms in a molecule. + + Args: + xyz (dict): The Cartesian coordinates. + weights (Union[bool, np.array]): Whether to use weights for the displacement. + If ``False``, use ones as weights. If ``True``, use sqrt of atom masses. + If an array, use it as weights. + + Returns: + np.array: The weights for the atoms. + """ + if isinstance(weights, bool): + if weights: + symbols = list() + for i, symbol in enumerate(xyz['symbols']): + if 'isotopes' in xyz.keys() and xyz['isotopes'][i] != get_most_common_isotope_for_element(symbol): + symbols.append(symbol + str(xyz['isotopes'][i])) + else: + symbols.append(symbol) + atom_masses = np.array([qcel.periodictable.to_mass(symbol) for symbol in symbols]).reshape(-1, 1) + weights = np.sqrt(atom_masses) + else: + weights = np.ones((len(xyz['symbols']), 1)) + return weights + + +def get_displaced_xyzs(xyz: dict, + amplitude: float, + normal_mode_disp: np.array, + weights: np.array, + ) -> Tuple[dict, dict]: + """ + Get the Cartesian coordinates of the TS displaced along a normal mode. + + Args: + xyz (dict): The Cartesian coordinates. + amplitude (float): The amplitude of the displacement. + normal_mode_disp (np.array): The normal mode displacement matrix corresponding to the imaginary frequency. + weights (np.array): The weights for the atoms. + + Returns: + Tuple[dict, dict]: The Cartesian coordinates of the TS displaced along the normal mode. + """ + np_coords = xyz_to_np_array(xyz) + xyz_1 = xyz_from_data(coords=np_coords - amplitude * normal_mode_disp * weights, + symbols=xyz['symbols'], isotopes=xyz['isotopes']) + xyz_2 = xyz_from_data(coords=np_coords + amplitude * normal_mode_disp * weights, + symbols=xyz['symbols'], isotopes=xyz['isotopes']) + return xyz_1, xyz_2 + + +def get_bond_length_changes_baseline_and_std(non_reactive_bonds: List[Tuple[int, int]], + xyzs: Tuple[dict, dict], + weights: Optional[np.array] = None, + ) -> Tuple[Optional[float], Optional[float]]: + """ + Get the baseline for bond length change of all non-reactive bonds. + + Todo: + When we have a comprehensive list of atom maps, we can pass the reaction and the atom map number to use, and do: + non_reactive_bonds = set(r_bonds) & set(p_bonds) + + Args: + non_reactive_bonds (Set[Tuple[int, int]]): The non-reactive bonds. + xyzs (Tuple[dict, dict]): The Cartesian coordinates of the TS displaced along the normal mode. + weights (np.array): The weights for the atoms. + + Returns: + Tuple[float, float]: + - The max baseline of bond length differences for non-reactive bonds. + - The standard deviation of bond length differences for non-reactive bonds. + """ + diffs, _ = get_bond_length_changes(bonds=non_reactive_bonds, xyzs=xyzs, weights=weights) + if diffs is None: + return None, None + baseline = sum(diffs) / len(diffs) + std = np.std(diffs) + return baseline, std + + +def get_bond_length_changes(bonds: Union[List[Tuple[int, int]], Set[Tuple[int, int]]], + xyzs: Tuple[dict, dict], + weights: Optional[np.array] = None, + amplitude: Optional[float] = None, + return_none_if_change_is_insignificant: bool = False, + considered_reacttive: bool = False, + ) -> Optional[np.array]: + """ + Get the bond length changes of specific bonds. + + Args: + bonds (Union[list, tuple]): The bonds to check. + xyzs (Tuple[dict, dict]): The Cartesian coordinates of the TS displaced along the normal mode. + weights (np.array, optional): The weights for the atoms. + amplitude (Optional[float]): The motion amplitude. + return_none_if_change_is_insignificant (bool, optional): Whether to check for significant motion + and return None if motion is insignificant. + Relevant for bonds that change during a reaction, + not for the background. + + Returns: + Optional[np.array]: The bond length changes of the specified bonds. + """ + diffs = list() + report = None + + amplitude = amplitude or 1 + + for bond in bonds: + r_bond_length = get_bond_length_in_reaction(bond=bond, xyz=xyzs[0], weights=weights) + p_bond_length = get_bond_length_in_reaction(bond=bond, xyz=xyzs[1], weights=weights) + if r_bond_length is None or p_bond_length is None: + continue + diff = abs(r_bond_length - p_bond_length) + if amplitude is not None and return_none_if_change_is_insignificant \ + and abs(diff * amplitude / r_bond_length) < 0.05 and abs(diff * amplitude / p_bond_length) < 0.05: + return None, None + diffs.append(diff) + if considered_reacttive: + report = f'{float(r_bond_length):.2f} {float(p_bond_length):.2f} {float(diff):.2f} {amplitude}' + diffs = np.array(diffs) + return diffs, report + + +def get_bond_length_in_reaction(bond: Union[Tuple[int, int], List[int]], + xyz: dict, + weights: Optional[np.array] = None, + ) -> Optional[float]: + """ + Get the length of a bond in either the reactants or the products of a reaction. + + Args: + bond (Tuple[int, int]): The bond to check. + xyz (dict): The Cartesian coordinates mapped to the indices of the reactants. + weights (np.array): The weights for the atoms. + + Returns: + float: The bond length. + """ + try: + distance = calculate_distance(coords=xyz, atoms=bond, index=0) + except (VectorsError, TypeError, IndexError): + return None + if weights is not None: + distance *= np.sqrt(weights[bond[0]] * weights[bond[1]]) + return distance + + +def find_equivalent_atoms(reaction: 'ARCReaction', + reactant_only: bool = True, + ) -> Tuple[List[List[int]], List[List[int]]]: + """ + Find equivalent atoms in the reactants and products of a reaction. + This is a tentative function that should be replaced when atom mapping returns a list. + It is meant to suggest additional atoms that can move instead of the ones selected by the atom map. + + Args: + reaction (ARCReaction): The reaction for which equivalent atoms are searched. + reactant_only (bool): Whether to search for equivalent atoms in the reactants only. + + Returns: + Tuple[List[List[int]], List[List[int]]]: + - A list of equivalent atoms in the reactants. + - A list of equivalent atoms in the products, indices are atom mapped to the reactants. + """ + reactants, products = reaction.get_reactants_and_products(arc=False, return_copies=True) + r_eq_atoms, p_eq_atoms = list(), list() + for i, reactant in enumerate(reactants): + r_eq_atoms.extend(identify_equivalent_atoms_in_molecule(molecule=reactant.molecule[0], + inc=sum([len(r.molecule[0].atoms) for r in reactants[:i]]), + atom_map=None, + )) + if not reactant_only: + for i, product in enumerate(products): + p_eq_atoms.extend(identify_equivalent_atoms_in_molecule(molecule=product.molecule[0], + inc=sum([len(p.molecule[0].atoms) for p in products[:i]]), + atom_map=reaction.atom_map, + )) + return r_eq_atoms, p_eq_atoms + + +def identify_equivalent_atoms_in_molecule(molecule: 'Molecule', + inc: int = 0, + atom_map: Optional[List[int]] = None, + ) -> List[List[int]]: + """ + Identify equivalent atoms in a molecule. + + Args: + molecule (Molecule): The molecule to check. + inc (int): The increment to be added. + atom_map (Optional[List[int]]): The atom map. + + Returns: + List[List[int]]: A list of equivalent atoms. + """ + element_counts = Counter([atom.element.number for atom in molecule.atoms]) + repeated_elements = [element for element, count in element_counts.items() if count > 1] + eq_atoms = list() + for element_number in repeated_elements: + fingerprint_dict = dict() + for i, atom in enumerate(molecule.atoms): + if atom.element.number != element_number: + continue + index = i + inc if atom_map is None else atom_map.index(i + inc) + fingerprint_dict[index] = fingerprint_atom(atom_index=i, molecule=molecule) + for index, fp in fingerprint_dict.items(): + for i in range(len(eq_atoms)): + if index in eq_atoms[i]: + break + else: + eq_atoms.append([index]) + for other_index, other_fp in fingerprint_dict.items(): + if index == other_index: + continue + if fp == other_fp: + for i in range(len(eq_atoms)): + if index in eq_atoms[i] and other_index not in eq_atoms[i]: + eq_atoms[i].append(other_index) + eq_atoms = [eq for eq in eq_atoms if len(eq) > 1] + return eq_atoms + + +def fingerprint_atom(atom_index: int, + molecule: 'Molecule', + excluded_atom_indices: Optional[List[int]] = None, + depth: int = 3, + ) -> list: + """ + Fingerprint an atom in a molecule. + + Args: + atom_index (int): The index of the atom to map. + molecule (Molecule): The molecule to which the atom belongs. + excluded_atom_indices (Optional[List[int]]): Atom indices to exclude from the mapping. + depth (int): The depth of the atom map. + + Returns: + List[int]: The atom map. + """ + atom_0 = molecule.atoms[atom_index] + fingerprint = [atom_0.element.number] + if depth == 0: + return fingerprint + excluded_atom_indices = excluded_atom_indices or list() + excluded_atom_indices = excluded_atom_indices + [atom_index] + neighbors = list() + for atom_1 in sorted(atom_0.edges.keys(), key=lambda x: x.element.number): + atom_1_index = molecule.atoms.index(atom_1) + if atom_1_index in excluded_atom_indices: + continue + if depth == 1 or len(atom_1.edges) == 1: + neighbors.append(atom_1.element.number) + else: + sub_fingerprint = fingerprint_atom(atom_index=atom_1_index, + molecule=molecule, + excluded_atom_indices=excluded_atom_indices, + depth=depth - 1) + neighbors.append(sub_fingerprint) + sorted_neighbors = sorted([([n] if isinstance(n, int) else n) for n in neighbors], + key=lambda x: x[0] if isinstance(x, list) else x) + fingerprint.extend(sorted_neighbors) + return fingerprint From 4f2a226c307de6014e04e86b78af6107b08ead13 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Mon, 7 Oct 2024 05:02:54 +0300 Subject: [PATCH 14/27] Tests: NMD check --- arc/checks/nmd_test.py | 779 + arc/testing/composite/C3H7/TS1.log | 810 + arc/testing/composite/C3H7/TS2.log | 1006 + arc/testing/composite/C3H7/TS3.log | 797 + arc/testing/composite/C3H7/TS4.log | 925 + arc/testing/composite/C3H7/TS5.log | 1256 + arc/testing/composite/C3H7/TS6.log | 806 + arc/testing/composite/C3H7/TS7.log | 688 + arc/testing/composite/C3H7/iC3H7.gjf | 21 + arc/testing/composite/C3H7/nC3H7.log | 703 + arc/testing/composite/TS_C3_intraH_2.out | 6796 --- arc/testing/composite/TS_C3_intraH_3.out | 6673 --- arc/testing/composite/TS_C3_intraH_4.out | 37217 ----------------- arc/testing/composite/TS_C3_intraH_5.out | 6006 --- arc/testing/composite/TS_C3_intraH_6.out | 6336 --- arc/testing/composite/TS_C3_intraH_7.out | 7279 ---- arc/testing/freq/HO2+N2H4_H2O2+N2H3_freq.out | 1977 + arc/testing/freq/TS_CH4_OH.log | 1713 + 18 files changed, 11481 insertions(+), 70307 deletions(-) create mode 100644 arc/checks/nmd_test.py create mode 100755 arc/testing/composite/C3H7/TS1.log create mode 100755 arc/testing/composite/C3H7/TS2.log create mode 100755 arc/testing/composite/C3H7/TS3.log create mode 100755 arc/testing/composite/C3H7/TS4.log create mode 100755 arc/testing/composite/C3H7/TS5.log create mode 100755 arc/testing/composite/C3H7/TS6.log create mode 100755 arc/testing/composite/C3H7/TS7.log create mode 100755 arc/testing/composite/C3H7/iC3H7.gjf create mode 100755 arc/testing/composite/C3H7/nC3H7.log delete mode 100644 arc/testing/composite/TS_C3_intraH_2.out delete mode 100644 arc/testing/composite/TS_C3_intraH_3.out delete mode 100644 arc/testing/composite/TS_C3_intraH_4.out delete mode 100644 arc/testing/composite/TS_C3_intraH_5.out delete mode 100644 arc/testing/composite/TS_C3_intraH_6.out delete mode 100644 arc/testing/composite/TS_C3_intraH_7.out create mode 100644 arc/testing/freq/HO2+N2H4_H2O2+N2H3_freq.out create mode 100644 arc/testing/freq/TS_CH4_OH.log diff --git a/arc/checks/nmd_test.py b/arc/checks/nmd_test.py new file mode 100644 index 0000000000..25e3818f73 --- /dev/null +++ b/arc/checks/nmd_test.py @@ -0,0 +1,779 @@ +#!/usr/bin/env python3 +# encoding: utf-8 + +""" +This module contains unit tests for the arc.checks.nmd module +""" + +import unittest +import os +import shutil + +import numpy as np + +import arc.checks.nmd as nmd +from arc.common import ARC_PATH +from arc.job.factory import job_factory +from arc.level import Level +from arc.parser import parse_normal_mode_displacement +from arc.reaction import ARCReaction +from arc.species.species import ARCSpecies +from arc.species.converter import check_xyz_dict +from rmgpy.molecule import Molecule + + +class TestNMD(unittest.TestCase): + """ + Contains unit tests for the nmd module. + """ + @classmethod + def setUpClass(cls): + """ + A method that is run before all unit tests in this class. + """ + cls.maxDiff = None + cls.generic_job = job_factory(job_adapter='gaussian', + species=[ARCSpecies(label='SPC', smiles='C')], + job_type='composite', + level=Level(method='CBS-QB3'), + project='test_project', + project_directory=os.path.join(ARC_PATH, 'Projects', 'tmp_nmd_project'), + ) + cls.xyz_1 = {'symbols': ('C', 'N', 'H', 'H', 'H', 'H'), + 'isotopes': (13, 14, 1, 1, 1, 1), + 'coords': ((0.6616514836, 0.4027481525, -0.4847382281), + (-0.6039793084, 0.6637270105, 0.0671637135), + (-1.4226865648, -0.4973210697, -0.2238712255), + (-0.4993010635, 0.6531020442, 1.0853092315), + (-2.2115796924, -0.4529256762, 0.4144516252), + (-1.8113671395, -0.3268900681, -1.1468957003))} + cls.weights_1 = np.array([[3.60601648], [3.74206815], [1.00390489], [1.00390489], [1.00390489], [1.00390489]]) + cls.nmd_1 = np.array([[-0.5, 0.0, -0.09], [-0.0, 0.0, -0.1], [0.0, 0.0, -0.01], + [0.0, 0.0, -0.07], [0.0, 0.0, -0.2], [-0.0, -0.0, 0.28]], np.float64) + + cls.ch4_xyz = """C -0.00000000 0.00000000 0.00000000 + H -0.65055201 -0.77428020 -0.41251879 + H -0.34927558 0.98159583 -0.32768232 + H -0.02233792 -0.04887375 1.09087665 + H 1.02216551 -0.15844188 -0.35067554""" + oh_xyz = """O 0.48890387 0.00000000 0.00000000 + H -0.48890387 0.00000000 0.00000000""" + ch3_xyz = """C 0.00000000 0.00000001 -0.00000000 + H 1.06690511 -0.17519582 0.05416493 + H -0.68531716 -0.83753536 -0.02808565 + H -0.38158795 1.01273118 -0.02607927""" + h2o_xyz = """O -0.00032832 0.39781490 0.00000000 + H -0.76330345 -0.19953755 0.00000000 + H 0.76363177 -0.19827735 0.00000000""" + cls.rxn_1 = ARCReaction(r_species=[ARCSpecies(label='CH4', smiles='C', xyz=cls.ch4_xyz), + ARCSpecies(label='OH', smiles='[OH]', xyz=oh_xyz)], + p_species=[ARCSpecies(label='CH3', smiles='[CH3]', xyz=ch3_xyz), + ARCSpecies(label='H2O', smiles='O', xyz=h2o_xyz)]) + cls.ts_1_xyz = check_xyz_dict("""C -1.212192 -0.010161 0.000000 + H 0.010122 0.150115 0.000001 + H -1.460491 -0.555461 -0.907884 + H -1.460499 -0.555391 0.907924 + H -1.600535 1.006984 -0.000041 + O 1.295714 0.108618 -0.000000 + H 1.418838 -0.854225 0.000000""") + cls.rxn_1.ts_species = ARCSpecies(label='TS1', is_ts=True, xyz=cls.ts_1_xyz) + + cls.ho2_xyz = """O 1.00509800 -0.18331500 -0.00000000 + O -0.16548400 0.44416100 0.00000000 + H -0.83961400 -0.26084600 0.00000000""" + cls.n2h4_xyz = """N -0.66510800 -0.10671700 -0.25444200 + N 0.63033400 0.04211900 0.34557500 + H -1.16070500 0.76768900 -0.12511600 + H -1.21272700 -0.83945300 0.19196500 + H 1.26568700 -0.57247200 -0.14993500 + H 0.63393800 -0.23649100 1.32457000""" + cls.h2o2_xyz = """O 0.60045000 -0.40342400 0.24724100 + O -0.59754500 0.41963800 0.22641300 + H 1.20401100 0.16350100 -0.25009400 + H -1.20691600 -0.17971500 -0.22356000""" + cls.n2h3_xyz = """N 0.74263400 -0.29604200 0.40916100 + N -0.39213800 -0.13735700 -0.31177100 + H 1.49348100 0.07315400 -0.18245700 + H -1.18274100 -0.63578900 0.07132400 + H -0.36438800 -0.12591900 -1.32684600""" + cls.rxn_2 = ARCReaction(r_species=[ARCSpecies(label='HO2', smiles='O[O]', xyz=cls.ho2_xyz), + ARCSpecies(label='N2H4', smiles='NN', xyz=cls.n2h4_xyz)], + p_species=[ARCSpecies(label='H2O2', smiles='OO', xyz=cls.h2o2_xyz), + ARCSpecies(label='N2H3', smiles='N[NH]', xyz=cls.n2h3_xyz)]) + cls.ts_2_xyz = check_xyz_dict("""O -1.275006 -0.656458 -0.217271 + O -1.463976 0.650010 0.244741 + H -1.239724 1.193859 -0.524436 + N 1.456296 0.587219 -0.119103 + N 1.134258 -0.749491 0.081665 + H 1.953072 0.715591 -0.992228 + H 1.926641 1.040462 0.653661 + H -0.004455 -0.848273 -0.183117 + H 1.142454 -0.914148 1.088425""") + cls.rxn_2.ts_species = ARCSpecies(label='TS2', is_ts=True, xyz=cls.ts_2_xyz) + cls.freq_log_path_2 = os.path.join(ARC_PATH, 'arc', 'testing', 'freq', 'HO2+N2H4_H2O2+N2H3_freq.out') + + cls.displaced_xyz_3 = ({'symbols': ('C', 'N', 'H', 'H', 'H', 'H'), 'isotopes': (13, 14, 1, 1, 1, 1), + 'coords': ((1.1124035436000002, 0.4027481525, -0.4036028573), + (-0.6039793084, 0.6637270105, 0.16071541725), + (-1.4226865648, -0.4973210697, -0.221361463275), + (-0.4993010635, 0.6531020442, 1.102877567075), + (-2.2115796924, -0.4529256762, 0.4646468697), + (-1.8113671395, -0.3268900681, -1.2171690426))}, + {'symbols': ('C', 'N', 'H', 'H', 'H', 'H'), 'isotopes': (13, 14, 1, 1, 1, 1), + 'coords': ((0.21089942360000002, 0.4027481525, -0.5658735989), + (-0.6039793084, 0.6637270105, -0.026387990250000007), + (-1.4226865648, -0.4973210697, -0.22638098772499998), + (-0.4993010635, 0.6531020442, 1.0677408959249999), + (-2.2115796924, -0.4529256762, 0.3642563807), + (-1.8113671395, -0.3268900681, -1.076622358))}) + + cls.ts_xyz_2 = """C -1.278012 -0.190724 -0.025183 + C 0.041522 0.515907 0.026225 + C 1.316457 -0.254613 -0.035061 + H 0.091907 1.563260 -0.285810 + H -2.097896 0.442595 0.343854 + H -1.263271 -1.109504 0.583429 + H 0.818808 0.292397 1.041458 + H -1.528388 -0.498101 -1.058573 + H 2.225721 0.232255 -0.392262 + H 1.273321 -1.346321 -0.027982""" # C[CH]C <=> [CH2]CC + cls.r_xyz_2a = """C 0.50180491 -0.93942231 -0.57086745 + C 0.01278145 0.13148427 0.42191407 + C -0.86874485 1.29377369 -0.07163907 + H 0.28549447 0.06799101 1.45462711 + H 1.44553946 -1.32386345 -0.24456986 + H 0.61096295 -0.50262210 -1.54153222 + H -0.24653265 2.11136864 -0.37045418 + H -0.21131163 -1.73585284 -0.61629002 + H -1.51770930 1.60958621 0.71830245 + H -1.45448167 0.96793094 -0.90568876""" + cls.r_xyz_2b = """C 0.50180491 -0.93942231 -0.57086745 + C 0.01278145 0.13148427 0.42191407 + H 0.28549447 0.06799101 1.45462711 + H 1.44553946 -1.32386345 -0.24456986 + H 0.61096295 -0.50262210 -1.54153222 + H -0.24653265 2.11136864 -0.37045418 + C -0.86874485 1.29377369 -0.07163907 + H -0.21131163 -1.73585284 -0.61629002 + H -1.51770930 1.60958621 0.71830245 + H -1.45448167 0.96793094 -0.90568876""" + cls.r_xyz_2c = """C 1.09338094 0.27531747 -0.57096575 + C -0.04640070 0.39437846 0.45778217 + C -1.28106359 -0.51952520 0.34829392 + H 1.14957877 -0.73250497 -0.92598088 + H 2.02052140 0.54282736 -0.10863577 + H 0.01952328 1.11208766 1.24863458 + H 0.90196885 0.93290581 -1.39306002 + H -1.11162616 -1.41634994 0.90677072 + H -2.13694812 -0.01127740 0.74078066 + H -1.45246666 -0.76593325 -0.67874262""" + cls.p_xyz_2 = """C 0.48818717 -0.94549701 -0.55196729 + C 0.35993708 0.29146456 0.35637075 + C -0.91834764 1.06777042 -0.01096751 + H 0.30640232 -0.02058840 1.37845537 + H 1.37634603 -1.48487836 -0.29673876 + H 0.54172192 -0.63344406 -1.57405191 + H 1.21252186 0.92358349 0.22063264 + H -0.36439762 -1.57761595 -0.41622918 + H -1.43807526 1.62776079 0.73816131 + H -1.28677889 1.04716138 -1.01532486""" + cls.ts_spc_2 = ARCSpecies(label='TS2', is_ts=True, xyz=cls.ts_xyz_2) + cls.ts_spc_2.mol_from_xyz() + cls.reactant_2a = ARCSpecies(label='C[CH]C', smiles='C[CH]C', xyz=cls.r_xyz_2a) + cls.reactant_2b = ARCSpecies(label='C[CH]C', smiles='C[CH]C', xyz=cls.r_xyz_2b) # Shuffled order, != ts_xyz_2 + cls.product_2 = ARCSpecies(label='[CH2]CC', smiles='[CH2]CC', xyz=cls.p_xyz_2) + cls.rxn_2a = ARCReaction(r_species=[cls.reactant_2a], p_species=[cls.product_2]) + cls.rxn_2a.ts_species = cls.ts_spc_2 + cls.rxn_2b = ARCReaction(r_species=[cls.reactant_2b], p_species=[cls.product_2]) + cls.rxn_2b.ts_species = cls.ts_spc_2 + + c2h5no2_xyz = {'coords': ((1.8953828083622057, 0.8695975650550358, 0.6461465212661076), + (1.3601473931706598, -0.04212583715410005, 0.0034200061443233247), + (1.8529583069008781, -0.6310931351538215, -0.9666668585141432), + (-0.010154355673379136, -0.4652844276756663, 0.43320585211058743), + (-1.0281604639422022, 0.36855062612122236, -0.3158851121891869), + (-0.11071296591935365, -1.5314728469286516, 0.20909234121344752), + (-0.07635985361458197, -0.31625218083177237, 1.5151037167736001), + (-2.042322710601489, 0.08102183703582924, -0.021667016484293297), + (-0.9033569412063314, 1.436005790671757, -0.10388682333330314), + (-0.937421217476434, 0.23105260886017234, -1.3988626269871478)), + 'isotopes': (16, 14, 16, 12, 12, 1, 1, 1, 1, 1), + 'symbols': ('O', 'N', 'O', 'C', 'C', 'H', 'H', 'H', 'H', 'H')} + c2h5ono_xyz = {'coords': ((-1.3334725178745668, 0.2849178019354427, 0.4149005134933577), + (-0.08765353373275289, 0.24941420749682627, -0.4497882845360618), + (1.0488580188184402, 0.3986394744609146, 0.39515448276833964), + (2.2292240798482883, 0.36629637181188207, -0.4124684043339001), + (3.2413605054484185, 0.4928521621538312, 0.283008378837631), + (-1.3088339518827734, -0.5173661350567303, 1.1597967522753032), + (-2.23462275856269, 0.17332354052924734, -0.19455307765792382), + (-1.393828440234405, 1.2294860794610234, 0.9656140588162426), + (-0.12370667081323389, 1.0672740524773998, -1.1795070012935482), + (-0.037324731014725374, -0.7080479312151163, -0.9821574183694773)), + 'isotopes': (12, 12, 16, 14, 16, 1, 1, 1, 1, 1), + 'symbols': ('C', 'C', 'O', 'N', 'O', 'H', 'H', 'H', 'H', 'H')} + cls.rxn_3 = ARCReaction(r_species=[ARCSpecies(label='C2H5NO2', smiles='[O-][N+](=O)CC', xyz=c2h5no2_xyz)], + p_species=[ARCSpecies(label='C2H5ONO', smiles='CCON=O', xyz=c2h5ono_xyz)], ) + cls.ts_3_xyz = check_xyz_dict("""O 0.520045 1.026544 -0.223307 + N 0.818877 -0.207900 -0.075436 + O 1.964221 -0.523711 -0.014266 + C -0.968581 0.050866 0.695117 + C -1.903603 -0.321292 -0.395596 + H -1.145584 1.019535 1.170709 + H -0.740906 -0.730110 1.427000 + H -1.628826 -1.274421 -0.863423 + H -2.906412 -0.425097 0.055493 + H -1.951439 0.465285 -1.158262""") + cls.rxn_3.ts_species = ARCSpecies(label='TS3', is_ts=True, xyz=cls.ts_3_xyz) + + def test_analyze_ts_normal_mode_displacement_simple_rxns(self): + """Test the analyze_ts_normal_mode_displacement() function with simple reactions.""" + # CH4 + OH <=> CH3 + H2O + self.generic_job.local_path_to_output_file = os.path.join(ARC_PATH, 'arc', 'testing', 'freq', 'TS_CH4_OH.log') + valid = nmd.analyze_ts_normal_mode_displacement(reaction=self.rxn_1, + job=self.generic_job, + amplitude=0.25, + weights=True) + self.assertTrue(valid) + valid = nmd.analyze_ts_normal_mode_displacement(reaction=self.rxn_1, + job=self.generic_job, + amplitude=[0, 0.001, 0.5], + weights=True) + self.assertTrue(valid) + + # N2H4 + HO2 <=> N2H3 + H2O2 + self.generic_job.local_path_to_output_file = self.freq_log_path_2 + valid = nmd.analyze_ts_normal_mode_displacement(reaction=self.rxn_2, job=self.generic_job, amplitude=0.25) + self.assertTrue(valid) + + # NH2 + N2H3 <=> NH + N2H4: + self.generic_job.local_path_to_output_file = os.path.join(ARC_PATH, 'arc', 'testing', 'freq', 'TS_NH2+N2H3.out') + rxn_3 = ARCReaction(r_species=[ARCSpecies(label='NH2', xyz="""N 0.00000000 -0.00000000 0.14115400 + H -0.80516800 0.00000000 -0.49355600 + H 0.80516800 -0.00000000 -0.49355600"""), + ARCSpecies(label='N2H3', xyz="""N 0.59115400 0.02582600 -0.07080800 + H 1.01637000 0.90287000 0.19448100 + H 1.13108000 -0.79351700 0.15181600 + N -0.73445800 -0.15245400 0.02565700 + H -1.14969800 0.77790100 -0.02540800""")], + p_species=[ARCSpecies(label='NH', xyz="""N 0.00000000 0.00000000 0.13025700 + H 0.00000000 0.00000000 -0.90825700"""), + ARCSpecies(label='N2H4', xyz="""N 0.70348300 0.09755100 -0.07212500 + N -0.70348300 -0.09755100 -0.07212500 + H 1.05603900 0.38865300 0.83168200 + H -1.05603900 -0.38865300 0.83168200 + H 1.14245100 -0.77661300 -0.32127200 + H -1.14245100 0.77661300 -0.32127200""")]) + rxn_3.ts_species = ARCSpecies(label='TS3', is_ts=True, xyz="""N -0.44734500 0.68033000 -0.09191900 + H -0.45257300 1.14463200 0.81251500 + H 0.67532500 0.38185200 -0.23044400 + N -1.22777700 -0.47121500 -0.00284000 + H -1.81516400 -0.50310400 0.81640600 + H -1.78119500 -0.57249600 -0.84071000 + N 1.91083300 -0.14543600 -0.06636000 + H 1.73701100 -0.85419700 0.66460600""") + rxn_3.ts_species.mol_from_xyz() + rxn_3.ts_species.populate_ts_checks() + valid = nmd.analyze_ts_normal_mode_displacement(reaction=rxn_3, job=self.generic_job, amplitude=0.25) + self.assertTrue(valid) + + # [CH2]CC=C <=> CCC=[CH] butylene intra H migration: + self.generic_job.local_path_to_output_file = os.path.join(ARC_PATH, 'arc', 'testing', 'composite', + 'TS_butylene_intra_H_migration.out') + rxn_4 = ARCReaction(r_species=[ + ARCSpecies(label='butylene', + xyz={'symbols': ('C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H'), + 'isotopes': (12, 12, 12, 12, 1, 1, 1, 1, 1, 1, 1), + 'coords': ((-1.5025309111564664, -0.534274223668814, -0.8036222996901808), + (-0.7174177387201146, -0.023936112728414158, 0.35370258735369786), + (-1.5230462996626752, -0.05695435961481443, 1.6163349692848272), + (-1.8634470313869078, 1.0277715224421244, 2.324841919574016), + (-0.984024423978003, -0.9539130636653048, -1.6577859414775906), + (-2.550807526086091, -0.2789561000296545, -0.9131030981780086), + (-0.3724512697624012, 0.9914237465990766, 0.12894489304781925), + (0.1738420368001901, -0.6466414881716757, 0.48830614688365104), + (-1.8352343593831375, -1.0368501719961523, 1.9724902744574715), + (-1.57401834878684, 2.026695960278519, 2.0137658090390858), + (-2.446426657980167, 0.9347672870076474, 3.235948559430434))})], + p_species=[ARCSpecies(label='CCC=[CH]', smiles='CCC=[CH]')]) + rxn_4.ts_species = ARCSpecies(label='TS4', is_ts=True, + xyz="""C -1.21222600 -0.64083500 0.00000300 + C -0.63380200 0.77863500 -0.00000300 + C 0.87097000 0.58302100 0.00000400 + C 1.24629100 -0.68545200 -0.00000300 + H -1.72740700 -0.95796100 0.90446200 + H -1.72743700 -0.95796100 -0.90443900 + H -0.95478600 1.35296500 0.87649200 + H -0.95477600 1.35295100 -0.87651200 + H 1.55506600 1.42902600 0.00001400 + H 2.20977700 -1.17852900 -0.00000300 + H -0.02783300 -1.25271100 -0.00001000""") + rxn_4.ts_species.mol_from_xyz() + rxn_4.ts_species.populate_ts_checks() + valid = nmd.analyze_ts_normal_mode_displacement(reaction=rxn_4, job=self.generic_job, amplitude=0.25) + self.assertTrue(valid) + + # NCC + H <=> CH3CHNH2 + H2: + self.generic_job.local_path_to_output_file = os.path.join(ARC_PATH, 'arc', 'testing', 'composite', + 'TS0_composite_2044.out') + ea_xyz = """N 1.27511929 -0.21413688 -0.09829069 + C 0.04568411 0.51479456 0.24529057 + C -1.17314611 -0.39875221 0.01838707 + H 1.35437220 -1.02559828 0.48071654 + H 1.24076865 -0.49175940 -1.05836661 + H -0.03911651 1.38305825 -0.37424716 + H 0.08243929 0.81185065 1.27257181 + H -1.08834550 -1.26701591 0.63792481 + H -2.06804111 0.13183054 0.26847684 + H -1.20990129 -0.69580830 -1.00889416""" + ch3chnh2_xyz = {'symbols': ('C', 'C', 'N', 'H', 'H', 'H', 'H', 'H', 'H'), 'isotopes': (12, 12, 14, 1, 1, 1, 1, 1, 1), + 'coords': ((-1.126885721359211, 0.0525078449047029, 0.16096122288992248), + (0.3110254709748632, 0.43198882113724923, 0.25317384633324647), + (0.8353039548590167, 1.612144179849946, -0.43980881000393546), + (-1.2280793873408098, -0.9063788436936245, -0.3556390245681601), + (-1.5506369749373963, -0.04972561706616586, 1.1642482560565997), + (-1.7098257757667992, 0.801238249703059, -0.3836181889319467), + (0.9893789736981147, -0.22608070229597396, 0.7909844523882721), + (1.6782473720416846, 1.9880253918558228, -0.007820540824533973), + (0.15476721028478654, 2.3655991320212193, -0.527262390251838))} + ea = ARCSpecies(label='EA', smiles='NCC', xyz=ea_xyz) + ch3chnh2 = ARCSpecies(label='CH3CHNH2', smiles='C[CH]N', xyz=ch3chnh2_xyz) + rxn_5 = ARCReaction(r_species=[ea, ARCSpecies(label='H', smiles='[H]')], + p_species=[ch3chnh2, ARCSpecies(label='H2', smiles='[H][H]')]) + rxn_5.ts_species = ARCSpecies(label='TS5', is_ts=True, xyz=self.generic_job.local_path_to_output_file) + rxn_5.ts_species.populate_ts_checks() + valid = nmd.analyze_ts_normal_mode_displacement(reaction=rxn_5, job=self.generic_job, amplitude=0.25) + self.assertTrue(valid) + + # NH3 + H <=> NH2 + H2 + self.generic_job.local_path_to_output_file = os.path.join(ARC_PATH, 'arc', 'testing', 'freq', 'TS_NH3+H=NH2+H2.out') + + rxn_6 = ARCReaction(r_species=[ARCSpecies(label='NH3', smiles='N'), ARCSpecies(label='H', smiles='[H]')], + p_species=[ARCSpecies(label='NH2', smiles='[NH2]'), ARCSpecies(label='H2', smiles='[H][H]')]) + rxn_6.ts_species = ARCSpecies(label='TS3', is_ts=True, xyz=self.generic_job.local_path_to_output_file) + rxn_6.ts_species.populate_ts_checks() + valid = nmd.analyze_ts_normal_mode_displacement(reaction=rxn_6, job=self.generic_job, amplitude=1) + self.assertTrue(valid) + + def test_analyze_ts_normal_mode_displacement_correct_and_incorrect_data(self): + """Test the analyze_ts_normal_mode_displacement() function with correct and incorrect TSs for iC3H7 <=> nC3H7.""" + base_path = os.path.join(ARC_PATH, 'arc', 'testing', 'composite', 'C3H7') + log_file_paths = {'iC3H7': os.path.join(base_path, 'iC3H7.gjf'), + 'nC3H7': os.path.join(base_path, 'nC3H7.log'), + 'TS1': os.path.join(base_path, 'TS1.log'), # an iC3H7-like saddle point + 'TS2': os.path.join(base_path, 'TS2.log'), # an nC3H7-like saddle point + 'TS3': os.path.join(base_path, 'TS3.log'), # the correct TS for iC3H7 <=> nC3H7 + 'TS4': os.path.join(base_path, 'TS4.log'), # a structure with one H far away + 'TS5': os.path.join(base_path, 'TS5.log'), # a TS for a wrong reaction of nC3H7 <=> nC3H7 (shifting sides in a 4 member ring TS) + 'TS6': os.path.join(base_path, 'TS6.log'), # a TS for another rxn on this PES: CH3CH=CH2 + H <=> CH3CH=CH + H2 + 'TS7': os.path.join(base_path, 'TS7.log'), # a strange zwitterion saddle point with 4 H's on one side + } + + amplitude = 0.25 + + rxn = ARCReaction(r_species=[ARCSpecies(label='iC3H7', smiles='C[CH]C', xyz=log_file_paths['iC3H7'])], + p_species=[ARCSpecies(label='nC3H7', smiles='[CH2]CC', xyz=log_file_paths['nC3H7'])]) + + self.generic_job.local_path_to_output_file = log_file_paths['TS1'] + rxn.ts_species = ARCSpecies(label='TS', is_ts=True, xyz=log_file_paths['TS1']) + valid = nmd.analyze_ts_normal_mode_displacement(reaction=rxn, job=self.generic_job, amplitude=amplitude) + self.assertFalse(valid) + + self.generic_job.local_path_to_output_file = log_file_paths['TS2'] + rxn.ts_species = ARCSpecies(label='TS', is_ts=True, xyz=log_file_paths['TS2']) + valid = nmd.analyze_ts_normal_mode_displacement(reaction=rxn, job=self.generic_job, amplitude=amplitude) + self.assertFalse(valid) + + self.generic_job.local_path_to_output_file = log_file_paths['TS3'] + rxn.ts_species = ARCSpecies(label='TS', is_ts=True, xyz=log_file_paths['TS3']) + valid = nmd.analyze_ts_normal_mode_displacement(reaction=rxn, job=self.generic_job, amplitude=amplitude) + self.assertTrue(valid) # the correct TS + + self.generic_job.local_path_to_output_file = log_file_paths['TS4'] + rxn.ts_species = ARCSpecies(label='TS', is_ts=True, xyz=log_file_paths['TS4']) + valid = nmd.analyze_ts_normal_mode_displacement(reaction=rxn, job=self.generic_job, amplitude=amplitude) + self.assertFalse(valid) + + self.generic_job.local_path_to_output_file = log_file_paths['TS5'] + rxn.ts_species = ARCSpecies(label='TS', is_ts=True, xyz=log_file_paths['TS5']) + valid = nmd.analyze_ts_normal_mode_displacement(reaction=rxn, job=self.generic_job, amplitude=amplitude) + self.assertFalse(valid) + + self.generic_job.local_path_to_output_file = log_file_paths['TS6'] + rxn.ts_species = ARCSpecies(label='TS', is_ts=True, xyz=log_file_paths['TS6']) + valid = nmd.analyze_ts_normal_mode_displacement(reaction=rxn, job=self.generic_job, amplitude=amplitude) + self.assertFalse(valid) + + self.generic_job.local_path_to_output_file = log_file_paths['TS7'] + rxn.ts_species = ARCSpecies(label='TS', is_ts=True, xyz=log_file_paths['TS7']) + valid = nmd.analyze_ts_normal_mode_displacement(reaction=rxn, job=self.generic_job, amplitude=amplitude) + self.assertFalse(valid) + + def test_analyze_ts_normal_mode_displacement_for_hypervalence_nitrogen(self): + """Test the analyze_ts_normal_mode_displacement() function for a hypervalence nitrogen.""" + # C2H5NO2 <=> C2H5ONO + self.generic_job.local_path_to_output_file = os.path.join(ARC_PATH, 'arc', 'testing', 'composite', 'C2H5NO2__C2H5ONO.out') + valid = nmd.analyze_ts_normal_mode_displacement(reaction=self.rxn_3, + job=self.generic_job, + amplitude=0.25, + weights=True) + self.assertTrue(valid) + + def test_translate_all_tuples_simultaneously(self): + """Test the translate_all_tuples_simultaneously() function.""" + translated_tuples = nmd.translate_all_tuples_simultaneously(list_1=[(0, 1)], + list_2=[], + list_3=[], + equivalences=[]) + self.assertEqual(translated_tuples, [([(0, 1)], [], [])]) + + translated_tuples = nmd.translate_all_tuples_simultaneously(list_1=[(0, 1)], + list_2=[], + list_3=[], + equivalences=[[0, 3, 4]]) + self.assertEqual(translated_tuples, [([(0, 1)], [], []), ([(3, 1)], [], []), ([(4, 1)], [], [])]) + + translated_tuples = nmd.translate_all_tuples_simultaneously(list_1=[(0, 1)], + list_2=[(1, 5)], + list_3=[], + equivalences=[[1, 2, 3, 4]]) + self.assertEqual(translated_tuples, [([(0, 1)], [(1, 5)], []), + ([(0, 2)], [(2, 5)], []), + ([(0, 3)], [(3, 5)], []), + ([(0, 4)], [(4, 5)], [])]) + + translated_tuples = nmd.translate_all_tuples_simultaneously(list_1=[(0, 1)], + list_2=[(1, 5)], + list_3=[(2, 7)], + equivalences=[[1, 2, 3, 4], [5, 6]]) + self.assertEqual(translated_tuples, [([(0, 1)], [(1, 5)], [(1, 7)]), + ([(0, 1)], [(1, 6)], [(1, 7)]), + ([(0, 1)], [(1, 5)], [(2, 7)]), + ([(0, 1)], [(1, 6)], [(2, 7)]), + ([(0, 1)], [(1, 5)], [(3, 7)]), + ([(0, 1)], [(1, 6)], [(3, 7)]), + ([(0, 1)], [(1, 5)], [(4, 7)]), + ([(0, 1)], [(1, 6)], [(4, 7)]), + ([(0, 2)], [(2, 5)], [(1, 7)]), + ([(0, 2)], [(2, 6)], [(1, 7)]), + ([(0, 2)], [(2, 5)], [(2, 7)]), + ([(0, 2)], [(2, 6)], [(2, 7)]), + ([(0, 2)], [(2, 5)], [(3, 7)]), + ([(0, 2)], [(2, 6)], [(3, 7)]), + ([(0, 2)], [(2, 5)], [(4, 7)]), + ([(0, 2)], [(2, 6)], [(4, 7)]), + ([(0, 3)], [(3, 5)], [(1, 7)]), + ([(0, 3)], [(3, 6)], [(1, 7)]), + ([(0, 3)], [(3, 5)], [(2, 7)]), + ([(0, 3)], [(3, 6)], [(2, 7)]), + ([(0, 3)], [(3, 5)], [(3, 7)]), + ([(0, 3)], [(3, 6)], [(3, 7)]), + ([(0, 3)], [(3, 5)], [(4, 7)]), + ([(0, 3)], [(3, 6)], [(4, 7)]), + ([(0, 4)], [(4, 5)], [(1, 7)]), + ([(0, 4)], [(4, 6)], [(1, 7)]), + ([(0, 4)], [(4, 5)], [(2, 7)]), + ([(0, 4)], [(4, 6)], [(2, 7)]), + ([(0, 4)], [(4, 5)], [(3, 7)]), + ([(0, 4)], [(4, 6)], [(3, 7)]), + ([(0, 4)], [(4, 5)], [(4, 7)]), + ([(0, 4)], [(4, 6)], [(4, 7)])]) + + translated_tuples = nmd.translate_all_tuples_simultaneously(list_1=[(0, 1), (0, 2)], + list_2=[(1, 5)], + list_3=[(2, 7)], + equivalences=[[1, 2, 3, 4], [5, 6]]) + self.assertEqual(translated_tuples, [([(0, 1), (0, 2)], [(1, 5)], [(2, 7)]), + ([(0, 1), (0, 2)], [(1, 6)], [(2, 7)]), + ([(0, 1), (0, 3)], [(1, 5)], [(3, 7)]), + ([(0, 1), (0, 3)], [(1, 6)], [(3, 7)]), + ([(0, 1), (0, 4)], [(1, 5)], [(4, 7)]), + ([(0, 1), (0, 4)], [(1, 6)], [(4, 7)]), + ([(0, 2), (0, 1)], [(2, 5)], [(1, 7)]), + ([(0, 2), (0, 1)], [(2, 6)], [(1, 7)]), + ([(0, 2), (0, 3)], [(2, 5)], [(3, 7)]), + ([(0, 2), (0, 3)], [(2, 6)], [(3, 7)]), + ([(0, 2), (0, 4)], [(2, 5)], [(4, 7)]), + ([(0, 2), (0, 4)], [(2, 6)], [(4, 7)]), + ([(0, 3), (0, 1)], [(3, 5)], [(1, 7)]), + ([(0, 3), (0, 1)], [(3, 6)], [(1, 7)]), + ([(0, 3), (0, 2)], [(3, 5)], [(2, 7)]), + ([(0, 3), (0, 2)], [(3, 6)], [(2, 7)]), + ([(0, 3), (0, 4)], [(3, 5)], [(4, 7)]), + ([(0, 3), (0, 4)], [(3, 6)], [(4, 7)]), + ([(0, 4), (0, 1)], [(4, 5)], [(1, 7)]), + ([(0, 4), (0, 1)], [(4, 6)], [(1, 7)]), + ([(0, 4), (0, 2)], [(4, 5)], [(2, 7)]), + ([(0, 4), (0, 2)], [(4, 6)], [(2, 7)]), + ([(0, 4), (0, 3)], [(4, 5)], [(3, 7)]), + ([(0, 4), (0, 3)], [(4, 6)], [(3, 7)])]) + + def test_create_equivalence_mapping(self): + """Test the create_equivalence_mapping() function.""" + mapping = nmd.create_equivalence_mapping(equivalences=[[1, 2, 3, 4]]) + self.assertEqual(mapping, {1: [1, 2, 3, 4], 2: [1, 2, 3, 4], 3: [1, 2, 3, 4], 4: [1, 2, 3, 4]}) + mapping = nmd.create_equivalence_mapping(equivalences=[[1, 2, 3, 4], [5, 6]]) + self.assertEqual(mapping, {1: [1, 2, 3, 4], + 2: [1, 2, 3, 4], + 3: [1, 2, 3, 4], + 4: [1, 2, 3, 4], + 5: [5, 6], + 6: [5, 6]}) + + def test_get_weights_from_xyz(self): + """Test the get_weights_from_xyz() function.""" + weights = nmd.get_weights_from_xyz(xyz=self.xyz_1, weights=False) + np.testing.assert_array_equal(weights, np.array([[1], [1], [1], [1], [1], [1]])) + + weights = nmd.get_weights_from_xyz(xyz=self.xyz_1, weights=True) + np.testing.assert_almost_equal(weights, self.weights_1) + + weights = nmd.get_weights_from_xyz(xyz=self.ts_2_xyz, weights=True) + expected_w = np.array([[3.99936428], [3.99936428], [1.00390489], [3.74206815], [3.74206815], + [1.00390489], [1.00390489], [1.00390489], [1.00390489]]) + np.testing.assert_almost_equal(weights, expected_w, decimal=7) + + w_array = np.array([[10], [1], [1], [3], [1], [1]]) + weights = nmd.get_weights_from_xyz(xyz=self.xyz_1, weights=w_array) + np.testing.assert_equal(weights, w_array) + + def test_get_bond_length_changes_baseline_and_std(self): + """Test the get_bond_length_changes_baseline_and_std() function.""" + weights = nmd.get_weights_from_xyz(xyz=self.ts_2_xyz, weights=False) + freqs, normal_mode_disp = parse_normal_mode_displacement(path=self.freq_log_path_2) + np.testing.assert_array_almost_equal(freqs[0], -1350.1119) + xyzs = nmd.get_displaced_xyzs(xyz=self.ts_2_xyz, + amplitude=0.25, + normal_mode_disp=normal_mode_disp[0], + weights=weights, + ) + baseline_max, std = nmd.get_bond_length_changes_baseline_and_std( + non_reactive_bonds=[(0, 1), (1, 2), (4, 7), (4, 8), (3, 6), (3, 4)], + xyzs=xyzs) + self.assertAlmostEqual(baseline_max, 0.0913286, 4) + self.assertAlmostEqual(std, 0.1657833, 4) + + def test_get_bond_length_in_reaction(self): + """Test the get_bond_length_in_reaction() function.""" + bond_length = nmd.get_bond_length_in_reaction(bond=(0, 1), xyz=self.rxn_1.r_species[0].get_xyz()) + self.assertAlmostEqual(bond_length, 1.0922, 4) + bond_length = nmd.get_bond_length_in_reaction(bond=(0, 1), xyz=self.rxn_1.r_species[1].get_xyz()) + self.assertAlmostEqual(bond_length, 0.9778, 4) + + def test_classic_intra_h_migration_through_all_major_functions(self): + """Test the intermediate stages the nmd module takes for processing the classic intra H migration reaction.""" + xyz_path = os.path.join(ARC_PATH, 'arc', 'testing', 'composite', 'C3H7', 'TS3.log') + standard_ts_orientation_xyz = check_xyz_dict(xyz_path) + freqs, nmd_array = parse_normal_mode_displacement(xyz_path) + self.assertEqual(freqs[0], -1927.8629) + self.assertTrue(np.allclose(nmd_array[0], np.array([[0., 0., -0.], + [0., -0., 0.01], + [-0.02, -0.02, -0.], + [-0., -0., -0.], + [-0.04, 0.01, -0.06], + [-0.01, 0.03, 0.03], + [-0.02, 0.03, 0.07], + [-0.02, 0.02, -0.03], + [-0.03, -0., -0.03], + [0.85, -0.51, -0.06]]))) + weights = nmd.get_weights_from_xyz(standard_ts_orientation_xyz) + self.assertTrue(np.allclose(weights, np.array([[3.46410162], + [1.00390489], + [1.00390489], + [1.00390489], + [3.46410162], + [1.00390489], + [3.46410162], + [1.00390489], + [1.00390489], + [1.00390489]]))) + xyzs = nmd.get_displaced_xyzs(xyz=standard_ts_orientation_xyz, + amplitude=0.50, + normal_mode_disp=nmd_array[0], + weights=weights, + ) + expected_xyz_0 = {'symbols': ('C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H'), + 'isotopes': (12, 1, 1, 1, 12, 1, 12, 1, 1, 1), + 'coords': ((-1.279906, -0.191149, -0.024558), (-1.269506, -1.096592, 0.5866444755398793), + (-1.5148619510797587, -0.5003619510797586, -1.049451), + (-2.096169, 0.442456, 0.330967), + (0.1099180323027551, 0.49975249192431126, 0.12895004845413263), + (0.0968305244601207, 1.541163426619638, -0.2957935733803621), + (1.3528900161513775, -0.3071185242270663, -0.1597255565298214), + (1.2893590489202413, -1.3465650489202414, -0.0030494266196379027), + (2.237492573380362, 0.228642, -0.3672204266196379), + (0.3964784208897406, 0.5475917474661557, 1.0661361467607242))} + expected_xyz_1 = {'symbols': ('C', 'H', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'H'), + 'isotopes': (12, 1, 1, 1, 12, 1, 12, 1, 1, 1), + 'coords': ((-1.279906, -0.191149, -0.024558), (-1.269506, -1.096592, 0.5966835244601206), + (-1.5349400489202414, -0.5204400489202414, -1.049451), + (-2.096169, 0.442456, 0.330967), + (-0.028646032302755094, 0.5343935080756888, -0.07889604845413262), + (0.0867914755398793, 1.571280573380362, -0.2656764266196379), + (1.2836079838486225, -0.2031954757729337, 0.08276155652982141), + (1.2692809510797587, -1.3264869510797588, -0.033166573380362094), + (2.2073754266196377, 0.228642, -0.3973375733803621), + (1.2497975791102593, 0.035600252533844357, 1.0059018532392758))} + self.assertEqual(xyzs[0], expected_xyz_0) + self.assertEqual(xyzs[1], expected_xyz_1) + reactive_bonds = [(4, 9), (6, 9)] + reactive_bonds_diffs, report = nmd.get_bond_length_changes(bonds=reactive_bonds, + xyzs=xyzs, + weights=weights, + amplitude=0.50, + return_none_if_change_is_insignificant=True, + considered_reacttive=True, + ) + self.assertTrue(np.allclose(reactive_bonds_diffs, np.array([[1.43238515], [1.52941596]]))) + + rxn = ARCReaction(r_species=[ARCSpecies(label='iC3H7', smiles='C[CH]C', + xyz=os.path.join(ARC_PATH, 'arc', 'testing', 'composite', 'C3H7', 'iC3H7.gjf'))], + p_species=[ARCSpecies(label='nC3H7', smiles='[CH2]CC', + xyz=os.path.join(ARC_PATH, 'arc', 'testing', 'composite', 'C3H7', 'nC3H7.log'))]) + rxn.ts_species = ARCSpecies(label='TS', is_ts=True, xyz=xyz_path) + r_bonds, _ = rxn.get_bonds(r_bonds_only=True) + non_reactive_bonds = list() + for bond in r_bonds: + if bond not in reactive_bonds: + non_reactive_bonds.append(bond) + baseline, std = nmd.get_bond_length_changes_baseline_and_std(non_reactive_bonds=non_reactive_bonds, + xyzs=xyzs, + weights=weights, + ) + self.assertAlmostEqual(baseline[0], 0.10390012) + self.assertAlmostEqual(std, 0.1217205) + min_reactive_bond_diff = np.min(reactive_bonds_diffs) + sigma = (min_reactive_bond_diff - baseline) / std + self.assertAlmostEqual(float(sigma), 10.914223252) + + def test_get_displaced_xyzs(self): + """Test the get_displaced_xyzs() function.""" + xyzs = nmd.get_displaced_xyzs(xyz=self.xyz_1, + amplitude=0.25, + normal_mode_disp=self.nmd_1, + weights=self.weights_1, + ) + self.assertEqual(xyzs[0], self.displaced_xyz_3[0]) + self.assertEqual(xyzs[1], self.displaced_xyz_3[1]) + + normal_mode_disp = np.array([[-0.06, 0.04, 0.01], [-0., -0.03, -0.01], [0.08, 0., 0.02], + [-0.02, 0.04, -0.02], [-0., -0.03, 0.01], [0.14, -0.05, 0.06], + [0.04, -0.07, 0.01], [0.96, -0.16, 0.02], [0.04, -0.06, -0.01]]) + weights = np.array([[1.], [1.], [1.], [1.], [1.], [1.], [1.], [1.], [1.]]) + xyzs = nmd.get_displaced_xyzs(xyz=self.ts_2_xyz, + amplitude=0.3, + normal_mode_disp=normal_mode_disp, + weights=weights, + ) + expected_xyzs = ({'symbols': ('O', 'O', 'H', 'N', 'N', 'H', 'H', 'H', 'H'), + 'isotopes': (16, 16, 1, 14, 14, 1, 1, 1, 1), + 'coords': ((-1.257006, -0.668458, -0.220271), (-1.463976, 0.65901, 0.247741), + (-1.263724, 1.193859, -0.530436), (1.462296, 0.575219, -0.113103), + (1.134258, -0.740491, 0.078665), (1.9110719999999999, 0.730591, -1.010228), + (1.914641, 1.061462, 0.650661), (-0.29245499999999996, -0.800273, -0.189117), + (1.130454, -0.896148, 1.0914249999999999))}, + {'symbols': ('O', 'O', 'H', 'N', 'N', 'H', 'H', 'H', 'H'), + 'isotopes': (16, 16, 1, 14, 14, 1, 1, 1, 1), + 'coords': ((-1.293006, -0.644458, -0.214271), (-1.463976, 0.64101, 0.24174099999999998), + (-1.215724, 1.193859, -0.518436), (1.450296, 0.5992190000000001, -0.125103), + (1.134258, -0.758491, 0.084665), (1.995072, 0.700591, -0.974228), + (1.938641, 1.019462, 0.656661), (0.283545, -0.8962730000000001, -0.177117), + (1.154454, -0.932148, 1.085425))}) + self.assertEqual(xyzs[0], expected_xyzs[0]) + self.assertEqual(xyzs[1], expected_xyzs[1]) + + def test_find_equivalent_atoms(self): + """Test the find_equivalent_atoms() function.""" + r_eq_atoms, p_eq_atoms = nmd.find_equivalent_atoms(reaction=self.rxn_1, reactant_only=False) + self.assertEqual(r_eq_atoms, [[1, 2, 3, 4]]) + self.assertEqual(p_eq_atoms, [[2, 3, 4], [6, 1]]) + + r_eq_atoms, p_eq_atoms = nmd.find_equivalent_atoms(reaction=self.rxn_1, reactant_only=True) + self.assertEqual(r_eq_atoms, [[1, 2, 3, 4]]) + self.assertEqual(p_eq_atoms, []) + + r_eq_atoms, _ = nmd.find_equivalent_atoms(reaction=self.rxn_2, reactant_only=True) + self.assertEqual(r_eq_atoms, [[3, 4], [5, 6, 7, 8]]) + + def test_identify_equivalent_atoms_in_molecule(self): + """Test the identify_equivalent_atoms_in_molecule() function.""" + equivalent_atoms = nmd.identify_equivalent_atoms_in_molecule(molecule=Molecule(smiles='C')) + self.assertEqual(equivalent_atoms, [[1, 2, 3, 4]]) + + equivalent_atoms = nmd.identify_equivalent_atoms_in_molecule(molecule=Molecule(smiles='OO')) + self.assertEqual(equivalent_atoms, [[0, 1], [2, 3]]) + + equivalent_atoms = nmd.identify_equivalent_atoms_in_molecule(molecule=Molecule(smiles='CC')) + self.assertEqual(equivalent_atoms, [[0, 1], [2, 3, 4, 5, 6, 7]]) + + equivalent_atoms = nmd.identify_equivalent_atoms_in_molecule(molecule=Molecule(smiles='NCC(CN)CN')) + self.assertEqual(equivalent_atoms, [[0, 4, 6], [1, 3, 5], [7, 8, 14, 15, 18, 19], [9, 10, 12, 13, 16, 17]]) + + equivalent_atoms = nmd.identify_equivalent_atoms_in_molecule(molecule=Molecule(smiles='OO'), atom_map=[3, 2, 1, 0]) + self.assertEqual(equivalent_atoms, [[3, 2], [1, 0]]) + + def test_fingerprint_atom(self): + """Test the fingerprint_atom() function.""" + fp = nmd.fingerprint_atom(atom_index=0, molecule=Molecule(smiles='[H]')) + self.assertEqual(fp, [1]) + + fp = nmd.fingerprint_atom(atom_index=0, molecule=Molecule(smiles='[H][H]')) + self.assertEqual(fp, [1, [1]]) + + fp = nmd.fingerprint_atom(atom_index=0, molecule=ARCSpecies(label='CH4', smiles='C', xyz=self.ch4_xyz).mol) + self.assertEqual(fp, [6, [1], [1], [1], [1]]) + + fp = nmd.fingerprint_atom(atom_index=1, molecule=ARCSpecies(label='CH4', smiles='C', xyz=self.ch4_xyz).mol) + self.assertEqual(fp, [1, [6, [1], [1], [1]]]) + + fp = nmd.fingerprint_atom(atom_index=0, molecule=ARCSpecies(label='H2O2', smiles='OO', xyz=self.h2o2_xyz).mol) + self.assertEqual(fp, [8, [1], [8, [1]]]) + + fp = nmd.fingerprint_atom(atom_index=0, molecule=Molecule(smiles='CCCCCCCCCCCC')) + self.assertEqual(fp, [6, [1], [1], [1], [6, [1], [1], [6, [1], [1], [6]]]]) + + fp = nmd.fingerprint_atom(atom_index=1, molecule=Molecule(smiles='CCCCCCCCCCCC')) + self.assertEqual(fp, [6, [1], [1], [6, [1], [1], [1]], [6, [1], [1], [6, [1], [1], [6]]]]) + + fp = nmd.fingerprint_atom(atom_index=15, molecule=Molecule(smiles='CCCCCCCCCCCC')) + self.assertEqual(fp, [1, [6, [1], [6, [1], [1], [1]], [6, [1], [1], [6]]]]) + + c2h5no2_xyz = """O 0.62193295 1.59121319 -0.58381518 + N 0.43574593 0.41740669 0.07732982 + O 1.34135576 -0.35713755 0.18815532 + C -0.87783860 0.10001361 0.65582554 + C -1.73002357 -0.64880063 -0.38564362 + H -1.37248469 1.00642547 0.93625873 + H -0.74723653 -0.51714586 1.52009245 + H -1.23537748 -1.55521250 -0.66607681 + H -2.68617014 -0.87982825 0.03543830 + H -1.86062564 -0.03164117 -1.24991054""" + c2h5no2_mol = ARCSpecies(label='S', smiles='CC[N+](=O)[O-]', xyz=c2h5no2_xyz).mol + fp = nmd.fingerprint_atom(atom_index=0, molecule=c2h5no2_mol) + self.assertEqual(fp, [8, [7, [6, [1], [1], [6]], [8]]]) + fp = nmd.fingerprint_atom(atom_index=2, molecule=c2h5no2_mol) + self.assertEqual(fp, [8, [7, [6, [1], [1], [6]], [8]]]) + fp = nmd.fingerprint_atom(atom_index=2, molecule=c2h5no2_mol, depth=0) + self.assertEqual(fp, [8]) + fp = nmd.fingerprint_atom(atom_index=2, molecule=c2h5no2_mol, depth=1) + self.assertEqual(fp, [8, [7]]) + fp = nmd.fingerprint_atom(atom_index=2, molecule=c2h5no2_mol, depth=5) + self.assertEqual(fp, [8, [7, [6, [1], [1], [6, [1], [1], [1]]], [8]]]) + + @classmethod + def tearDownClass(cls): + """ + A function that is run ONCE after all unit tests in this class. + Delete all project directories created during these unit tests + """ + projects = ['tmp_nmd_project'] + for project in projects: + project_directory = os.path.join(ARC_PATH, 'Projects', project) + shutil.rmtree(project_directory, ignore_errors=True) + file_paths = [os.path.join(ARC_PATH, 'arc', 'checks', 'nul'), os.path.join(ARC_PATH, 'arc', 'checks', 'run.out')] + for file_path in file_paths: + if os.path.isfile(file_path): + os.remove(file_path) + + +if __name__ == '__main__': + unittest.main(testRunner=unittest.TextTestRunner(verbosity=2)) diff --git a/arc/testing/composite/C3H7/TS1.log b/arc/testing/composite/C3H7/TS1.log new file mode 100755 index 0000000000..c45fce1f37 --- /dev/null +++ b/arc/testing/composite/C3H7/TS1.log @@ -0,0 +1,810 @@ + Entering Gaussian System, Link 0=g16 + Initial command: + /usr/local/g16/l1.exe "/gtmp/674014.zeus-master/Gau-3039850.inp" -scrdir="/gtmp/674014.zeus-master/" + Entering Link 1 = /usr/local/g16/l1.exe PID= 3039861. + + Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision C.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. + + ****************************************** + Gaussian 16: EM64L-G16RevC.01 3-Jul-2019 + 12-Oct-2024 + ****************************************** + %chk=check.chk + %mem=25600mb + %NProcShared=16 + Will use up to 16 processors via shared memory. + ---------------------------------------------------------------------- + #P opt=(calcfc,maxcycle=100,maxstep=5,noeigentest,tight,ts) guess=mix + cbs-qb3 integral=(grid=ultrafine, Acc2E=12) IOp(2/9=2000) scf=(direct, + tight) + ---------------------------------------------------------------------- + 1/5=1,6=100,7=10,8=5,10=4,11=1,18=20,26=4,38=1/1,3; + 2/9=2000,12=2,17=6,18=5,40=1/2; + 3/5=4,6=6,7=700,11=2,25=1,27=12,30=1,71=2,74=-5,75=-5,140=1/1,2,3; + 4/13=-1/1; + 5/5=2,32=2,38=5,87=12/2; + 8/6=4,10=90,11=11,87=12/1; + 11/6=1,8=1,9=11,15=111,16=1,87=12/1,2,10; + 10/6=1,13=1,87=12/2; + 6/7=2,8=2,9=2,10=2,28=1,87=12/1; + 7/10=1,25=1,87=12/1,2,3,16; + 1/5=1,6=100,7=10,8=5,10=4,11=1,18=20,26=4/3(2); + 2/9=2000/2; + 99//99; + 2/9=2000/2; + 3/5=4,6=6,7=700,11=2,25=1,27=12,30=1,71=1,74=-5,75=-5/1,2,3; + 4/5=5,16=3,69=1/1; + 5/5=2,32=2,38=5,87=12/2; + 7/87=12/1,2,3,16; + 1/5=1,6=100,7=10,8=5,11=1,18=20,26=4/3(-5); + 2/9=2000/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1,87=12/1; + 99/9=1/99; + Leave Link 1 at Sat Oct 12 10:08:18 2024, MaxMem= 3355443200 cpu: 0.6 elap: 0.0 + (Enter /usr/local/g16/l101.exe) + --- + TS1 + --- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + C -4.3518 0.04737 -0.09252 + H -4.18628 -0.97812 -0.34921 + H -3.91541 0.67695 -0.83958 + H -5.4036 0.2359 -0.03719 + C -3.70429 0.34582 1.27249 + H -4.26857 0.21561 2.17222 + C -2.24462 0.8317 1.34255 + H -2.01038 1.38603 0.45782 + H -2.11823 1.45877 2.20028 + H -1.59108 -0.01213 1.41823 + + ITRead= 0 0 0 0 0 0 0 0 0 0 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 1 1 1 12 1 12 1 1 1 + AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 + NucSpn= 0 1 1 1 0 1 0 1 1 1 + AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Sat Oct 12 10:08:18 2024, MaxMem= 3355443200 cpu: 1.8 elap: 0.1 + (Enter /usr/local/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! + ! R2 R(1,3) 1.07 calculate D2E/DX2 analytically ! + ! R3 R(1,4) 1.07 calculate D2E/DX2 analytically ! + ! R4 R(1,5) 1.54 calculate D2E/DX2 analytically ! + ! R5 R(5,6) 1.07 calculate D2E/DX2 analytically ! + ! R6 R(5,7) 1.54 calculate D2E/DX2 analytically ! + ! R7 R(7,8) 1.07 calculate D2E/DX2 analytically ! + ! R8 R(7,9) 1.07 calculate D2E/DX2 analytically ! + ! R9 R(7,10) 1.07 calculate D2E/DX2 analytically ! + ! A1 A(2,1,3) 109.4712 calculate D2E/DX2 analytically ! + ! A2 A(2,1,4) 109.4712 calculate D2E/DX2 analytically ! + ! A3 A(2,1,5) 109.4712 calculate D2E/DX2 analytically ! + ! A4 A(3,1,4) 109.4712 calculate D2E/DX2 analytically ! + ! A5 A(3,1,5) 109.4712 calculate D2E/DX2 analytically ! + ! A6 A(4,1,5) 109.4712 calculate D2E/DX2 analytically ! + ! A7 A(1,5,6) 120.0 calculate D2E/DX2 analytically ! + ! A8 A(1,5,7) 120.0 calculate D2E/DX2 analytically ! + ! A9 A(6,5,7) 120.0 calculate D2E/DX2 analytically ! + ! A10 A(5,7,8) 109.4712 calculate D2E/DX2 analytically ! + ! A11 A(5,7,9) 109.4712 calculate D2E/DX2 analytically ! + ! A12 A(5,7,10) 109.4712 calculate D2E/DX2 analytically ! + ! A13 A(8,7,9) 109.4712 calculate D2E/DX2 analytically ! + ! A14 A(8,7,10) 109.4712 calculate D2E/DX2 analytically ! + ! A15 A(9,7,10) 109.4712 calculate D2E/DX2 analytically ! + ! D1 D(2,1,5,6) -90.0 calculate D2E/DX2 analytically ! + ! D2 D(2,1,5,7) 90.0 calculate D2E/DX2 analytically ! + ! D3 D(3,1,5,6) 150.0 calculate D2E/DX2 analytically ! + ! D4 D(3,1,5,7) -30.0 calculate D2E/DX2 analytically ! + ! D5 D(4,1,5,6) 30.0 calculate D2E/DX2 analytically ! + ! D6 D(4,1,5,7) -150.0 calculate D2E/DX2 analytically ! + ! D7 D(1,5,7,8) 30.0 calculate D2E/DX2 analytically ! + ! D8 D(1,5,7,9) 150.0 calculate D2E/DX2 analytically ! + ! D9 D(1,5,7,10) -90.0 calculate D2E/DX2 analytically ! + ! D10 D(6,5,7,8) -150.0 calculate D2E/DX2 analytically ! + ! D11 D(6,5,7,9) -30.0 calculate D2E/DX2 analytically ! + ! D12 D(6,5,7,10) 90.0 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=5.00D-02 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 100 maximum allowed number of steps= 100. + Search for a saddle point of order 1. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sat Oct 12 10:08:18 2024, MaxMem= 3355443200 cpu: 0.0 elap: 0.0 + (Enter /usr/local/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -4.351799 0.047365 -0.092522 + 2 1 0 -4.186278 -0.978118 -0.349209 + 3 1 0 -3.915409 0.676946 -0.839577 + 4 1 0 -5.403604 0.235897 -0.037195 + 5 6 0 -3.704286 0.345823 1.272487 + 6 1 0 -4.268573 0.215606 2.172223 + 7 6 0 -2.244622 0.831696 1.342550 + 8 1 0 -2.010380 1.386034 0.457824 + 9 1 0 -2.118229 1.458775 2.200278 + 10 1 0 -1.591075 -0.012135 1.418228 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.070000 0.000000 + 3 H 1.070000 1.747303 0.000000 + 4 H 1.070000 1.747303 1.747303 0.000000 + 5 C 1.540000 2.148263 2.148263 2.148263 0.000000 + 6 H 2.272510 2.790944 3.067328 2.483995 1.070000 + 7 C 2.667358 3.147618 2.752664 3.498263 1.540000 + 8 H 2.752664 3.312861 2.411472 3.616882 2.148263 + 9 H 3.498263 4.088417 3.616882 4.158774 2.148263 + 10 H 3.147618 3.285123 3.312861 4.088417 2.148263 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 2.272510 0.000000 + 8 H 3.067328 1.070000 0.000000 + 9 H 2.483995 1.070000 1.747303 0.000000 + 10 H 2.790944 1.070000 1.747303 1.747303 0.000000 + Stoichiometry C3H7(2) + Framework group CS[SG(CH),X(C2H6)] + Deg. of freedom 13 + Full point group CS NOp 2 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.000000 -0.215600 1.333679 + 2 1 0 1.008806 -0.393933 1.642562 + 3 1 0 -0.504403 -1.150538 1.205736 + 4 1 0 -0.504403 0.362671 2.079387 + 5 6 0 -0.000000 0.554400 -0.000000 + 6 1 0 0.000000 1.624400 -0.000000 + 7 6 0 -0.000000 -0.215600 -1.333679 + 8 1 0 -0.504403 -1.150538 -1.205736 + 9 1 0 -0.504403 0.362671 -2.079387 + 10 1 0 1.008806 -0.393933 -1.642562 + --------------------------------------------------------------------- + Rotational constants (GHZ): 36.6913164 8.0410704 7.1715881 + Leave Link 202 at Sat Oct 12 10:08:18 2024, MaxMem= 3355443200 cpu: 0.0 elap: 0.0 + (Enter /usr/local/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 56 symmetry adapted cartesian basis functions of A' symmetry. + There are 43 symmetry adapted cartesian basis functions of A" symmetry. + There are 54 symmetry adapted basis functions of A' symmetry. + There are 42 symmetry adapted basis functions of A" symmetry. + 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 74.8020900754 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Sat Oct 12 10:08:18 2024, MaxMem= 3355443200 cpu: 0.3 elap: 0.0 + (Enter /usr/local/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 96 RedAO= T EigKep= 3.73D-03 NBF= 54 42 + NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 54 42 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. + Leave Link 302 at Sat Oct 12 10:08:18 2024, MaxMem= 3355443200 cpu: 1.1 elap: 0.1 + (Enter /usr/local/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sat Oct 12 10:08:18 2024, MaxMem= 3355443200 cpu: 0.2 elap: 0.0 + (Enter /usr/local/g16/l401.exe) + ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -118.550133080366 + JPrj=0 DoOrth=F DoCkMO=T. + Mixing orbitals, IMix= 1 IMixAn= 0 NRI=1 NE= 13 Coef= 7.07106781D-01 7.07106781D-01 + Mixing orbitals, IMix= 1 IMixAn= 0 NRI=1 NE= 12 Coef= -7.07106781D-01 7.07106781D-01 + Initial guess orbital symmetries: + Alpha Orbitals: + Occupied (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") + (A") (A') (A') + Virtual (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') + (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') + (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') + (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") + (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') + (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") + (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') + (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") + (A') (A') (A") + Beta Orbitals: + Occupied (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") + (A") (A') + Virtual (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") + (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') + (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") + (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') + (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") + (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') + (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") + (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') + (A") (A') (A') (A") + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Sat Oct 12 10:10:42 2024, MaxMem= 3355443200 cpu: 2.6 elap: 0.2 + (Enter /usr/local/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral second derivatives. + Leave Link 701 at Sat Oct 12 10:10:43 2024, MaxMem= 3355443200 cpu: 4.3 elap: 0.3 + (Enter /usr/local/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sat Oct 12 10:10:43 2024, MaxMem= 3355443200 cpu: 0.1 elap: 0.0 + (Enter /usr/local/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Sat Oct 12 10:10:55 2024, MaxMem= 3355443200 cpu: 201.6 elap: 12.7 + (Enter /usr/local/g16/l716.exe) + Dipole =-1.27914076D-02-3.88021262D-02-7.77821584D-07 + Polarizability= 4.18175586D+01-6.99326116D-01 3.48652486D+01 + -1.57592708D-05 5.32081711D-06 2.96932169D+01 + Full mass-weighted force constant matrix: + Low frequencies --- -120.4060 -3.6011 -0.0005 0.0006 0.0007 3.7296 + Low frequencies --- 4.8214 67.9887 363.8013 + ****** 1 imaginary frequencies (negative Signs) ****** + Diagonal vibrational polarizability: + 0.4596862 0.5053768 10.8195388 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A A A + Frequencies -- -120.4055 67.9806 363.8013 + Red. masses -- 1.1139 1.1099 1.2740 + Frc consts -- 0.0095 0.0030 0.0993 + IR Inten -- 1.7514 0.3507 25.2399 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 0.01 + 2 1 -0.00 -0.00 0.11 -0.00 -0.00 0.53 -0.00 0.00 0.19 + 3 1 0.03 0.19 -0.19 0.27 0.34 -0.20 0.15 0.03 0.02 + 4 1 -0.03 -0.19 -0.19 -0.27 -0.34 -0.20 -0.15 -0.03 0.02 + 5 6 0.00 -0.00 0.08 0.00 -0.00 -0.08 -0.00 -0.00 -0.15 + 6 1 0.00 -0.00 -0.02 0.00 -0.00 -0.41 -0.00 -0.00 0.89 + 7 6 -0.00 0.00 -0.00 -0.00 0.00 0.05 -0.00 0.00 0.03 + 8 1 -0.00 0.00 0.49 -0.00 0.00 -0.02 -0.00 0.00 0.19 + 9 1 -0.26 0.38 -0.30 0.12 -0.05 0.15 0.08 0.16 0.03 + 10 1 0.26 -0.38 -0.30 -0.12 0.05 0.15 -0.08 -0.16 0.03 + 4 5 6 + A A A + Frequencies -- 375.8998 873.8182 946.8947 + Red. masses -- 2.0745 2.5590 1.2165 + Frc consts -- 0.1727 1.1512 0.6426 + IR Inten -- 0.0868 2.2200 0.0002 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.16 -0.06 0.00 -0.22 0.06 0.00 0.00 0.00 -0.10 + 2 1 0.07 -0.34 0.00 -0.43 0.31 -0.00 0.00 -0.00 0.20 + 3 1 -0.39 -0.10 0.01 -0.04 0.09 -0.01 0.38 -0.24 0.14 + 4 1 -0.39 -0.10 -0.01 -0.04 0.09 0.01 -0.38 0.24 0.14 + 5 6 0.00 0.19 -0.00 0.00 -0.18 -0.00 0.00 0.00 -0.00 + 6 1 0.01 0.19 0.00 -0.10 -0.19 0.00 -0.00 0.00 0.01 + 7 6 0.16 -0.06 0.00 0.24 0.03 0.00 0.00 -0.00 0.10 + 8 1 0.51 -0.02 0.00 -0.20 -0.02 0.00 -0.00 -0.00 -0.22 + 9 1 0.09 -0.27 0.00 0.32 0.37 -0.03 -0.41 -0.19 -0.14 + 10 1 0.09 -0.27 -0.00 0.32 0.37 0.03 0.41 0.19 -0.14 + 7 8 9 + A A A + Frequencies -- 948.7361 1010.8203 1143.5940 + Red. masses -- 1.1817 1.3948 2.0618 + Frc consts -- 0.6267 0.8397 1.5887 + IR Inten -- 0.8614 0.4687 0.6156 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.05 -0.07 -0.00 -0.00 -0.00 -0.10 -0.11 0.14 -0.00 + 2 1 -0.38 0.34 0.00 -0.00 0.00 0.23 -0.02 0.02 0.00 + 3 1 0.31 0.04 -0.04 0.35 -0.27 0.15 -0.26 0.04 0.04 + 4 1 0.31 0.04 0.04 -0.35 0.27 0.15 -0.26 0.04 -0.04 + 5 6 -0.03 -0.02 -0.00 -0.00 -0.00 0.12 0.22 -0.05 0.00 + 6 1 0.35 -0.01 0.00 0.00 -0.00 -0.04 0.83 -0.05 0.00 + 7 6 -0.00 0.09 0.00 0.00 0.00 -0.10 -0.11 -0.06 0.00 + 8 1 0.49 0.15 -0.00 0.00 0.00 0.21 -0.11 -0.07 -0.00 + 9 1 -0.09 -0.25 0.04 0.41 0.16 0.15 -0.09 -0.13 0.02 + 10 1 -0.09 -0.25 -0.04 -0.41 -0.16 0.15 -0.09 -0.13 -0.02 + 10 11 12 + A A A + Frequencies -- 1173.3680 1373.4630 1406.0482 + Red. masses -- 1.9189 1.3407 1.3500 + Frc consts -- 1.5565 1.4901 1.5725 + IR Inten -- 3.7323 3.4749 6.8188 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.05 -0.12 -0.00 -0.01 0.05 -0.00 0.05 -0.00 -0.00 + 2 1 -0.34 0.26 -0.00 0.27 -0.27 0.00 -0.01 0.07 0.00 + 3 1 0.33 0.08 -0.09 0.21 -0.16 0.16 -0.14 0.01 -0.02 + 4 1 0.33 0.08 0.09 0.21 -0.16 -0.16 -0.14 0.01 0.02 + 5 6 0.06 0.20 -0.00 -0.16 0.01 0.00 -0.09 -0.00 -0.00 + 6 1 0.16 0.21 0.00 0.65 0.01 0.00 0.33 -0.00 0.00 + 7 6 -0.01 -0.15 0.00 0.01 -0.05 -0.00 0.14 0.03 0.00 + 8 1 -0.51 -0.21 -0.00 0.17 -0.02 0.00 -0.44 -0.05 0.00 + 9 1 0.03 0.23 -0.08 0.15 0.27 -0.00 -0.44 -0.15 -0.32 + 10 1 0.03 0.23 0.08 0.15 0.27 0.00 -0.44 -0.15 0.32 + 13 14 15 + A A A + Frequencies -- 1415.5506 1469.4388 1474.7269 + Red. masses -- 1.2683 1.0471 1.0483 + Frc consts -- 1.4973 1.3321 1.3433 + IR Inten -- 4.4020 12.0887 0.0005 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.12 0.06 0.00 -0.00 0.00 -0.05 0.00 -0.00 0.04 + 2 1 0.21 -0.33 -0.00 -0.00 -0.00 0.56 -0.00 0.00 -0.47 + 3 1 0.43 -0.20 0.23 -0.34 -0.13 0.04 0.29 0.12 -0.03 + 4 1 0.43 -0.20 -0.23 0.34 0.13 0.04 -0.29 -0.12 -0.03 + 5 6 0.07 -0.00 0.00 0.00 -0.00 -0.02 -0.00 0.00 -0.00 + 6 1 -0.27 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 + 7 6 0.03 0.04 -0.00 -0.00 0.00 -0.03 -0.00 -0.00 -0.05 + 8 1 -0.21 0.00 0.00 -0.00 0.00 0.47 0.00 -0.00 0.56 + 9 1 -0.17 -0.19 -0.06 -0.06 -0.31 0.03 -0.05 -0.36 0.04 + 10 1 -0.17 -0.19 0.06 0.06 0.31 0.03 0.05 0.36 0.04 + 16 17 18 + A A A + Frequencies -- 1486.1300 1494.3868 2956.3621 + Red. masses -- 1.0521 1.0782 1.0420 + Frc consts -- 1.3691 1.4186 5.3656 + IR Inten -- 5.1019 3.8265 43.5545 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.05 -0.02 0.00 -0.00 0.01 0.00 0.02 -0.05 -0.00 + 2 1 0.28 -0.39 -0.00 -0.09 0.11 0.00 -0.17 -0.15 -0.00 + 3 1 0.13 0.47 -0.33 -0.04 -0.13 0.09 -0.05 0.38 0.55 + 4 1 0.13 0.47 0.33 -0.04 -0.13 -0.09 -0.05 0.38 -0.55 + 5 6 0.01 -0.03 -0.00 0.06 -0.01 -0.00 0.00 0.00 0.00 + 6 1 0.02 -0.03 0.00 -0.18 -0.01 -0.00 0.00 -0.02 -0.00 + 7 6 0.00 -0.01 -0.00 -0.02 -0.05 0.00 0.01 0.00 -0.00 + 8 1 0.13 0.02 0.00 0.50 0.04 -0.00 0.01 -0.07 -0.00 + 9 1 -0.11 0.08 -0.10 -0.32 0.35 -0.31 -0.07 0.03 0.11 + 10 1 -0.11 0.08 0.10 -0.32 0.35 0.31 -0.07 0.03 -0.11 + 19 20 21 + A A A + Frequencies -- 2971.8529 2977.0652 2996.0096 + Red. masses -- 1.0402 1.0973 1.0977 + Frc consts -- 5.4129 5.7298 5.8053 + IR Inten -- 28.1835 45.5917 30.9050 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.01 0.00 -0.00 0.00 -0.09 0.00 -0.00 0.00 + 2 1 0.04 0.03 0.00 0.00 0.00 -0.02 -0.00 -0.00 0.00 + 3 1 0.01 -0.08 -0.11 -0.06 0.43 0.55 0.00 -0.02 -0.03 + 4 1 0.01 -0.08 0.11 0.06 -0.43 0.55 -0.00 0.02 -0.03 + 5 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 + 6 1 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 + 7 6 0.05 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.09 + 8 1 0.05 -0.29 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 + 9 1 -0.35 0.15 0.54 -0.02 0.01 0.03 -0.40 0.18 0.55 + 10 1 -0.35 0.15 -0.54 0.02 -0.01 0.03 0.40 -0.18 0.55 + 22 23 24 + A A A + Frequencies -- 3071.4788 3087.9378 3163.6859 + Red. masses -- 1.0948 1.0917 1.0882 + Frc consts -- 6.0854 6.1331 6.4174 + IR Inten -- 24.4595 26.6741 31.2732 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.00 -0.06 -0.06 -0.00 -0.01 -0.01 -0.00 + 2 1 -0.02 -0.02 -0.00 0.74 0.62 0.00 0.09 0.07 0.00 + 3 1 -0.00 0.00 0.00 -0.02 0.07 0.12 -0.01 0.02 0.02 + 4 1 -0.00 0.00 -0.00 -0.02 0.07 -0.12 -0.01 0.02 -0.02 + 5 6 0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.08 0.00 + 6 1 0.00 -0.08 0.00 -0.00 -0.12 0.00 -0.01 0.99 -0.00 + 7 6 0.03 -0.08 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 + 8 1 -0.13 0.94 -0.00 -0.00 0.02 0.00 -0.01 0.08 -0.00 + 9 1 -0.10 0.03 0.17 -0.00 0.00 0.00 -0.01 0.00 0.02 + 10 1 -0.10 0.03 -0.17 -0.00 0.00 -0.00 -0.01 0.00 -0.02 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 6 and mass 12.00000 + Atom 2 has atomic number 1 and mass 1.00783 + Atom 3 has atomic number 1 and mass 1.00783 + Atom 4 has atomic number 1 and mass 1.00783 + Atom 5 has atomic number 6 and mass 12.00000 + Atom 6 has atomic number 1 and mass 1.00783 + Atom 7 has atomic number 6 and mass 12.00000 + Atom 8 has atomic number 1 and mass 1.00783 + Atom 9 has atomic number 1 and mass 1.00783 + Alpha virt. eigenvalues -- 0.57920 0.59009 0.62877 0.66566 0.66592 + Alpha virt. eigenvalues -- 0.68484 0.71005 0.73335 0.73615 0.73925 + Alpha virt. eigenvalues -- 0.76343 0.78446 0.80274 0.80818 0.84510 + Alpha virt. eigenvalues -- 0.85115 0.86261 0.88845 0.96422 1.01894 + Alpha virt. eigenvalues -- 1.04547 1.07381 1.07906 1.10337 1.12482 + Alpha virt. eigenvalues -- 1.16059 1.21955 1.24873 1.31422 1.33814 + Alpha virt. eigenvalues -- 1.34665 1.35870 1.40075 1.41138 1.42177 + Alpha virt. eigenvalues -- 1.48755 1.48914 1.51722 1.53861 1.56845 + Alpha virt. eigenvalues -- 1.58340 1.65521 1.65550 1.67253 1.69136 + Alpha virt. eigenvalues -- 1.72318 1.72428 1.73804 1.74440 1.80626 + Alpha virt. eigenvalues -- 1.83263 1.93150 1.97053 2.72001 2.72323 + Alpha virt. eigenvalues -- 2.72348 2.76164 2.85481 2.90629 2.94761 + Alpha virt. eigenvalues -- 3.07344 3.11773 3.13626 3.14490 3.15024 + Alpha virt. eigenvalues -- 3.20195 3.23833 3.27148 3.34951 3.41925 + Alpha virt. eigenvalues -- 3.44162 3.45875 3.48184 3.49963 3.52273 + Alpha virt. eigenvalues -- 3.52397 3.53480 3.54499 3.61758 3.64161 + Alpha virt. eigenvalues -- 3.71421 3.73271 3.77671 3.81068 3.81301 + Alpha virt. eigenvalues -- 3.86533 3.91106 3.91735 3.95818 4.00644 + Alpha virt. eigenvalues -- 4.13139 4.16500 4.20691 4.25693 4.26234 + Alpha virt. eigenvalues -- 4.26729 4.27126 4.37657 4.43629 4.43910 + Alpha virt. eigenvalues -- 4.46315 4.48368 4.53016 4.55313 4.63511 + Alpha virt. eigenvalues -- 4.65490 4.65753 4.67865 4.74048 4.76627 + Alpha virt. eigenvalues -- 4.79928 4.79945 4.86208 4.95061 4.96457 + Alpha virt. eigenvalues -- 5.02442 5.06072 5.22687 5.44575 5.58253 + Alpha virt. eigenvalues -- 5.96293 6.01023 6.05689 6.07938 6.10444 + Alpha virt. eigenvalues -- 6.15674 25.24861 25.47311 25.59528 + Beta occ. eigenvalues -- -11.21685 -11.21595 -11.19837 -1.02206 -0.93500 + Beta occ. eigenvalues -- -0.74054 -0.60871 -0.55457 -0.55356 -0.52702 + Beta occ. eigenvalues -- -0.49255 -0.48467 + Beta virt. eigenvalues -- 0.04232 0.05809 0.06111 0.06780 0.08785 + Beta virt. eigenvalues -- 0.09261 0.09325 0.11447 0.13615 0.15778 + Beta virt. eigenvalues -- 0.16820 0.17705 0.18125 0.18931 0.19247 + Beta virt. eigenvalues -- 0.20920 0.21336 0.22808 0.22958 0.25270 + Beta virt. eigenvalues -- 0.29848 0.30591 0.32137 0.32680 0.35347 + Beta virt. eigenvalues -- 0.38650 0.40166 0.45339 0.48015 0.57024 + Beta virt. eigenvalues -- 0.57999 0.58897 0.60056 0.63066 0.66920 + Beta virt. eigenvalues -- 0.68383 0.71781 0.73703 0.73709 0.74124 + Beta virt. eigenvalues -- 0.77462 0.78264 0.80795 0.81327 0.82801 + Beta virt. eigenvalues -- 0.85121 0.86197 0.87328 0.90121 0.96841 + Beta virt. eigenvalues -- 1.02567 1.04906 1.07877 1.08494 1.11593 + Beta virt. eigenvalues -- 1.14277 1.16523 1.23135 1.25244 1.31670 + Beta virt. eigenvalues -- 1.34406 1.34958 1.36578 1.40319 1.42606 + Beta virt. eigenvalues -- 1.42790 1.49047 1.51353 1.52259 1.55095 + Beta virt. eigenvalues -- 1.57073 1.58886 1.66061 1.66626 1.67968 + Beta virt. eigenvalues -- 1.69216 1.72619 1.73272 1.74771 1.75070 + Beta virt. eigenvalues -- 1.80854 1.83486 1.93706 1.97722 2.72855 + Beta virt. eigenvalues -- 2.73030 2.73591 2.76835 2.85717 2.91316 + Beta virt. eigenvalues -- 2.95130 3.09206 3.12244 3.15573 3.15624 + Beta virt. eigenvalues -- 3.21642 3.22409 3.24995 3.27190 3.37030 + Beta virt. eigenvalues -- 3.42774 3.45110 3.47405 3.49175 3.50639 + Beta virt. eigenvalues -- 3.52688 3.53302 3.53723 3.55662 3.62425 + Beta virt. eigenvalues -- 3.64616 3.72891 3.74743 3.78752 3.81533 + Beta virt. eigenvalues -- 3.82636 3.87864 3.91985 3.93333 3.98857 + Beta virt. eigenvalues -- 4.00855 4.13573 4.16634 4.20948 4.25799 + Beta virt. eigenvalues -- 4.26498 4.26835 4.27530 4.37454 4.44399 + Beta virt. eigenvalues -- 4.44559 4.46830 4.49193 4.53731 4.55733 + Beta virt. eigenvalues -- 4.64152 4.65815 4.66381 4.68108 4.74366 + Beta virt. eigenvalues -- 4.76984 4.80418 4.80535 4.86882 4.96129 + Beta virt. eigenvalues -- 4.96858 5.03512 5.06860 5.23097 5.44891 + Beta virt. eigenvalues -- 5.58542 5.96648 6.01293 6.05904 6.08141 + Beta virt. eigenvalues -- 6.10496 6.15817 25.25925 25.47082 25.59911 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.782111 0.413937 0.435892 0.435893 0.281618 -0.054404 + 2 H 0.413937 0.617501 -0.030888 -0.030888 -0.025821 -0.004151 + 3 H 0.435892 -0.030888 0.657679 -0.062629 -0.057273 0.002803 + 4 H 0.435893 -0.030888 -0.062629 0.657678 -0.057273 0.002803 + 5 C 0.281618 -0.025821 -0.057273 -0.057273 5.172414 0.425125 + 6 H -0.054404 -0.004151 0.002803 0.002803 0.425125 0.585619 + 7 C 0.036132 0.001061 0.000656 0.000655 0.256233 -0.049200 + 8 H -0.006575 0.000412 -0.000130 -0.000130 -0.060647 0.004679 + 9 H 0.005912 -0.000610 -0.003321 0.004385 -0.038200 -0.002456 + 10 H 0.005911 -0.000610 0.004385 -0.003321 -0.038200 -0.002456 + 7 8 9 10 + 1 C 0.036132 -0.006575 0.005912 0.005911 + 2 H 0.001061 0.000412 -0.000610 -0.000610 + 3 H 0.000656 -0.000130 -0.003321 0.004385 + 4 H 0.000655 -0.000130 0.004385 -0.003321 + 5 C 0.256233 -0.060647 -0.038200 -0.038200 + 6 H -0.049200 0.004679 -0.002456 -0.002456 + 7 C 4.682345 0.435474 0.429701 0.429701 + 8 H 0.435474 0.616764 -0.031420 -0.031420 + 9 H 0.429701 -0.031420 0.645296 -0.052695 + 10 H 0.429701 -0.031420 -0.052695 0.645296 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C -0.118845 0.001742 0.013159 0.013159 -0.036385 0.002787 + 2 H 0.001742 0.006676 -0.000577 -0.000577 -0.003275 0.001027 + 3 H 0.013159 -0.000577 0.094114 -0.025344 -0.034282 -0.000644 + 4 H 0.013159 -0.000577 -0.025344 0.094112 -0.034282 -0.000644 + 5 C -0.036385 -0.003275 -0.034282 -0.034282 1.347659 0.017926 + 6 H 0.002787 0.001027 -0.000644 -0.000644 0.017926 -0.099646 + 7 C -0.000325 0.000681 0.002068 0.002068 -0.061863 -0.006691 + 8 H 0.000059 -0.000035 0.000065 0.000065 -0.001185 0.000262 + 9 H 0.002885 -0.000130 -0.002945 0.004740 -0.033035 0.000436 + 10 H 0.002885 -0.000130 0.004740 -0.002945 -0.033034 0.000436 + 7 8 9 10 + 1 C -0.000325 0.000059 0.002885 0.002885 + 2 H 0.000681 -0.000035 -0.000130 -0.000130 + 3 H 0.002068 0.000065 -0.002945 0.004740 + 4 H 0.002068 0.000065 0.004740 -0.002945 + 5 C -0.061863 -0.001185 -0.033035 -0.033034 + 6 H -0.006691 0.000262 0.000436 0.000436 + 7 C -0.094558 0.001133 0.017100 0.017100 + 8 H 0.001133 0.006640 -0.001469 -0.001469 + 9 H 0.017100 -0.001469 0.077085 -0.020417 + 10 H 0.017100 -0.001469 -0.020417 0.077085 + Mulliken charges and spin densities: + 1 2 + 1 C -0.336427 -0.118880 + 2 H 0.060056 0.005403 + 3 H 0.052827 0.050353 + 4 H 0.052827 0.050352 + 5 C 0.142025 1.128243 + 6 H 0.091638 -0.084752 + 7 C -0.222758 -0.123286 + 8 H 0.072995 0.004066 + 9 H 0.043409 0.044251 + 10 H 0.043409 0.044251 + Sum of Mulliken charges = -0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C -0.170717 -0.012772 + 5 C 0.233663 1.043491 + 7 C -0.062945 -0.030719 + Electronic spatial extent (au): = 221.9154 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.0104 Y= -0.0561 Z= -0.0000 Tot= 0.0570 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -21.0713 YY= -20.7549 ZZ= -21.7146 + XY= 0.0200 XZ= 0.0000 YZ= -0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.1090 YY= 0.4253 ZZ= -0.5343 + XY= 0.0200 XZ= 0.0000 YZ= -0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.3088 YYY= 0.6180 ZZZ= -0.0000 XYY= 0.3153 + XXY= 1.1220 XXZ= 0.0000 XZZ= -0.5530 YZZ= -0.8956 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -214.1194 YYYY= -58.4131 ZZZZ= -37.8795 XXXY= 1.4333 + XXXZ= 0.0000 YYYX= 0.8788 YYYZ= -0.0000 ZZZX= -0.0000 + ZZZY= -0.0000 XXYY= -45.9973 XXZZ= -40.6731 YYZZ= -17.2579 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.4204 + N-N= 7.525527071251D+01 E-N=-4.238350199909D+02 KE= 1.175853296499D+02 + Leave Link 601 at Sat Oct 12 10:11:45 2024, MaxMem= 3355443200 cpu: 0.5 elap: 0.1 + (Enter /usr/local/g16/l9999.exe) + + Test job not archived. + 1\1\GINC-N132\SP\UMP2-FC\CBSB3\C3H7(2)\ALON\12-Oct-2024\0\\#P Geom=All + Check Guess=TCheck SCRF=Check Test MP2/CBSB3 CBSExtrap=(NMin=10,MinPop + )\\TS1\\0,2\C,0,-4.3392679186,0.0323286891,-0.0567480356\H,0,-5.158053 + 0562,-0.6884214767,-0.0029777391\H,0,-3.7305559516,-0.2232688531,-0.93 + 77380929\H,0,-4.7793172368,1.0175881285,-0.2749767563\C,0,-3.527676059 + 8,0.0506035386,1.1933116022\H,0,-3.793989026,-0.6109312089,2.010427311 + 1\C,0,-2.351993494,0.9532010399,1.3638641593\H,0,-2.1839204585,1.56955 + 51527,0.4758757302\H,0,-2.4742345179,1.6342384354,2.2182883219\H,0,-1. + 4253886243,0.3933038454,1.55547284\\Version=EM64L-G16RevC.01\State=2-A + \HF=-117.6746198\MP2=-118.1678722\E2(CBS)=-0.5425972\CBS-Int=-0.525083 + 9\OIii=4.6673196\PUHF=-117.678485\PMP2-0=-118.1703411\S2=0.765248\S2-1 + =0.754157\S2A=0.750172\RMSD=8.270e-09\PG=C01 [X(C3H7)]\\@ + + + THE LARGE PRINT GIVETH, + AND THE SMALL PRINT TAKETH AWAY. + + -- TOM WAITS + Diagonal vibrational polarizability: + 0.0000000 0.0000000 0.0000000 + 1 imaginary frequencies ignored. + + Complete Basis Set (CBS) Extrapolation: + M. R. Nyden and G. A. Petersson, JCP 75, 1843 (1981) + G. A. Petersson and M. A. Al-Laham, JCP 94, 6081 (1991) + G. A. Petersson, T. Tensfeldt, and J. A. Montgomery, JCP 94, 6091 (1991) + J. A. Montgomery, J. W. Ochterski, and G. A. Petersson, JCP 101, 5900 (1994) + + Temperature= 298.150000 Pressure= 1.000000 + E(ZPE)= 0.086266 E(Thermal)= 0.090865 + E(SCF)= -117.674620 DE(MP2)= -0.493252 + DE(CBS)= -0.049345 DE(MP34)= -0.047337 + DE(CCSD)= -0.012875 DE(Int)= 0.017513 + DE(Empirical)= -0.027169 + CBS-QB3 (0 K)= -118.200819 CBS-QB3 Energy= -118.196220 + CBS-QB3 Enthalpy= -118.195276 CBS-QB3 Free Energy= -118.227669 + + Test job not archived. + 1\1\GINC-N132\Mixed\CBS-QB3\CBS-QB3\C3H7(2)\ALON\12-Oct-2024\0\\#P opt + =(calcfc,maxcycle=100,maxstep=5,noeigentest,tight,ts) guess=mix cbs-qb + 3 integral=(grid=ultrafine, Acc2E=12) IOp(2/9=2000) scf=(direct,tight) + \\TS1\\0,2\C,0,-4.3392679186,0.0323286891,-0.0567480356\H,0,-5.1580530 + 562,-0.6884214767,-0.0029777391\H,0,-3.7305559516,-0.2232688531,-0.937 + 7380929\H,0,-4.7793172368,1.0175881285,-0.2749767563\C,0,-3.5276760598 + ,0.0506035386,1.1933116022\H,0,-3.793989026,-0.6109312089,2.0104273111 + \C,0,-2.351993494,0.9532010399,1.3638641593\H,0,-2.1839204585,1.569555 + 1527,0.4758757302\H,0,-2.4742345179,1.6342384354,2.2182883219\H,0,-1.4 + 253886243,0.3933038454,1.55547284\\Version=EM64L-G16RevC.01\State=2-A\ + HF/CbsB3=-117.6746198\E2(CBS)/CbsB3=-0.5425972\CBS-Int/CbsB3=0.0175133 + \OIii/CbsB3=4.6673196\MP2/CbsB4=-118.068242\MP4(SDQ)/CbsB4=-118.115579 + 4\MP4(SDQ)/6-31+G(d')=-118.0575494\QCISD(T)/6-31+G(d')=-118.0704245\CB + SQB3=-118.2008192\FreqCoord=-8.2000279472,0.0610923683,-0.1072382454,- + 9.7473076121,-1.3009280492,-0.0056271115,-7.0497290409,-0.4219169844,- + 1.7720681721,-9.03160064,1.9229628705,-0.51963076,-6.6663416092,0.0956 + 268289,2.2550321094,-7.1696001788,-1.1544926658,3.7991570113,-4.444623 + 5505,1.8012889071,2.5773297323,-4.1270115445,2.9660293761,0.8992747994 + ,-4.6756256067,3.0882630652,4.1919573938,-2.6935941211,0.7432365515,2. + 9394176618\PG=C01 [X(C3H7)]\NImag=1\\0.51769704,0.04385183,0.51837638, + -0.01591204,-0.01019096,0.46976818,-0.19302320,-0.12961519,0.01096949, + 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00011996,0.23607567,-0.00111047,-0.00108104,0.00022463,-0.00018831,-0. + 00021608,-0.00056283,0.00013956,-0.00016553,-0.00039208,-0.00016286,-0 + .00007882,-0.00009050,-0.01770003,0.01137448,-0.00558269,0.00090429,0. + 00037992,0.00030432,0.10323899,-0.10978964,0.02580167,0.01411019,-0.00 + 987833,0.00180908,0.01745113,-0.01202284,0.00284399,-0.11668251,0.1214 + 7788,-0.00089031,-0.00125231,0.00033139,-0.00015403,-0.00031228,-0.000 + 29887,0.00001394,0.00004993,-0.00019772,0.00059070,0.00003628,0.000285 + 63,-0.00632206,0.00033304,-0.00136827,0.00004512,-0.00014174,0.0002436 + 4,-0.03238568,0.02675081,-0.05039596,-0.02291026,0.01392867,-0.0041629 + 7,0.02155473,-0.01503681,0.00353588,0.04045786,-0.02435559,0.05202724\ + \0.00000002,0.,0.00000007,-0.00000002,0.00000004,-0.00000012,0.0000000 + 4,0.00000003,-0.00000002,0.00000007,0.00000003,0.00000003,0.00000003,0 + .00000010,-0.00000011,-0.00000006,0.,-0.00000008,-0.00000004,-0.000000 + 12,0.00000008,0.00000003,0.,0.00000005,-0.00000003,-0.00000004,0.00000 + 006,-0.00000004,-0.00000002,0.00000005\\\@ + Job cpu time: 0 days 0 hours 2 minutes 52.9 seconds. + Elapsed time: 0 days 0 hours 0 minutes 12.5 seconds. + File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 4 Scr= 1 + Normal termination of Gaussian 16 at Sat Oct 12 10:11:45 2024. diff --git a/arc/testing/composite/C3H7/TS2.log b/arc/testing/composite/C3H7/TS2.log new file mode 100755 index 0000000000..63993abdc5 --- /dev/null +++ b/arc/testing/composite/C3H7/TS2.log @@ -0,0 +1,1006 @@ + Entering Gaussian System, Link 0=g16 + Initial command: + /usr/local/g16/l1.exe "/gtmp/674015.zeus-master/Gau-3039845.inp" -scrdir="/gtmp/674015.zeus-master/" + Entering Link 1 = /usr/local/g16/l1.exe PID= 3039858. + + Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision C.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. + + ****************************************** + Gaussian 16: EM64L-G16RevC.01 3-Jul-2019 + 12-Oct-2024 + ****************************************** + %chk=check.chk + %mem=25600mb + %NProcShared=16 + Will use up to 16 processors via shared memory. + ---------------------------------------------------------------------- + #P opt=(calcfc,maxcycle=100,maxstep=5,noeigentest,tight,ts) guess=mix + cbs-qb3 integral=(grid=ultrafine, Acc2E=12) IOp(2/9=2000) scf=(direct, + tight) + ---------------------------------------------------------------------- + 1/5=1,6=100,7=10,8=5,10=4,11=1,18=20,26=4,38=1/1,3; + 2/9=2000,12=2,17=6,18=5,40=1/2; + 3/5=4,6=6,7=700,11=2,25=1,27=12,30=1,71=2,74=-5,75=-5,140=1/1,2,3; + 4/13=-1/1; + 5/5=2,32=2,38=5,87=12/2; + 8/6=4,10=90,11=11,87=12/1; + 11/6=1,8=1,9=11,15=111,16=1,87=12/1,2,10; + 10/6=1,13=1,87=12/2; + 6/7=2,8=2,9=2,10=2,28=1,87=12/1; + 7/10=1,25=1,87=12/1,2,3,16; + 1/5=1,6=100,7=10,8=5,10=4,11=1,18=20,26=4/3(2); + 2/9=2000/2; + 99//99; + 2/9=2000/2; + 3/5=4,6=6,7=700,11=2,25=1,27=12,30=1,71=1,74=-5,75=-5/1,2,3; + 4/5=5,16=3,69=1/1; + 5/5=2,32=2,38=5,87=12/2; + 7/87=12/1,2,3,16; + 1/5=1,6=100,7=10,8=5,11=1,18=20,26=4/3(-5); + 2/9=2000/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1,87=12/1; + 99/9=1/99; + Leave Link 1 at Sat Oct 12 10:08:18 2024, MaxMem= 3355443200 cpu: 1.0 elap: 0.1 + (Enter /usr/local/g16/l101.exe) + --- + TS2 + --- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + C -1.22112 -0.27627 0.04352 + H -1.26661 -0.80929 0.99664 + H -1.26835 -1.01927 -0.75734 + H -2.10652 0.36185 -0.03411 + C 0.07224 0.56501 -0.05932 + H 0.04177 1.11583 -1.00973 + C 1.31758 -0.25113 0.01082 + H 1.57915 -0.92251 -0.79953 + H 0.07161 1.31803 0.73494 + H 1.9367 -0.27034 0.89899 + + ITRead= 0 0 0 0 0 0 0 0 0 0 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 1 1 1 12 1 12 1 1 1 + AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 + NucSpn= 0 1 1 1 0 1 0 1 1 1 + AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Sat Oct 12 10:08:18 2024, MaxMem= 3355443200 cpu: 1.7 elap: 0.1 + (Enter /usr/local/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.093 calculate D2E/DX2 analytically ! + ! R2 R(1,3) 1.0935 calculate D2E/DX2 analytically ! + ! R3 R(1,4) 1.0941 calculate D2E/DX2 analytically ! + ! R4 R(1,5) 1.5463 calculate D2E/DX2 analytically ! + ! R5 R(5,6) 1.0989 calculate D2E/DX2 analytically ! + ! R6 R(5,7) 1.4906 calculate D2E/DX2 analytically ! + ! R7 R(5,9) 1.0945 calculate D2E/DX2 analytically ! + ! R8 R(7,8) 1.0844 calculate D2E/DX2 analytically ! + ! R9 R(7,10) 1.0828 calculate D2E/DX2 analytically ! + ! A1 A(2,1,3) 107.7892 calculate D2E/DX2 analytically ! + ! A2 A(2,1,4) 108.2161 calculate D2E/DX2 analytically ! + ! A3 A(2,1,5) 110.9854 calculate D2E/DX2 analytically ! + ! A4 A(3,1,4) 108.0212 calculate D2E/DX2 analytically ! + ! A5 A(3,1,5) 110.9219 calculate D2E/DX2 analytically ! + ! A6 A(4,1,5) 110.783 calculate D2E/DX2 analytically ! + ! A7 A(1,5,6) 107.8801 calculate D2E/DX2 analytically ! + ! A8 A(1,5,7) 113.4396 calculate D2E/DX2 analytically ! + ! A9 A(1,5,9) 109.0 calculate D2E/DX2 analytically ! + ! A10 A(6,5,7) 109.7739 calculate D2E/DX2 analytically ! + ! A11 A(6,5,9) 106.4244 calculate D2E/DX2 analytically ! + ! A12 A(7,5,9) 110.0621 calculate D2E/DX2 analytically ! + ! A13 A(5,7,8) 120.3554 calculate D2E/DX2 analytically ! + ! A14 A(5,7,10) 121.7356 calculate D2E/DX2 analytically ! + ! A15 A(8,7,10) 117.6493 calculate D2E/DX2 analytically ! + ! D1 D(2,1,5,6) -177.2085 calculate D2E/DX2 analytically ! + ! D2 D(2,1,5,7) 60.9669 calculate D2E/DX2 analytically ! + ! D3 D(2,1,5,9) -62.0388 calculate D2E/DX2 analytically ! + ! D4 D(3,1,5,6) 62.9926 calculate D2E/DX2 analytically ! + ! D5 D(3,1,5,7) -58.832 calculate D2E/DX2 analytically ! + ! D6 D(3,1,5,9) 178.1623 calculate D2E/DX2 analytically ! + ! D7 D(4,1,5,6) -56.9643 calculate D2E/DX2 analytically ! + ! D8 D(4,1,5,7) -178.7889 calculate D2E/DX2 analytically ! + ! D9 D(4,1,5,9) 58.2054 calculate D2E/DX2 analytically ! + ! D10 D(1,5,7,8) 68.7914 calculate D2E/DX2 analytically ! + ! D11 D(1,5,7,10) -105.216 calculate D2E/DX2 analytically ! + ! D12 D(6,5,7,8) -51.9709 calculate D2E/DX2 analytically ! + ! D13 D(6,5,7,10) 134.0217 calculate D2E/DX2 analytically ! + ! D14 D(9,5,7,8) -168.7895 calculate D2E/DX2 analytically ! + ! D15 D(9,5,7,10) 17.203 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=5.00D-02 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 100 maximum allowed number of steps= 100. + Search for a saddle point of order 1. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sat Oct 12 10:08:18 2024, MaxMem= 3355443200 cpu: 0.1 elap: 0.0 + (Enter /usr/local/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.221116 -0.276266 0.043521 + 2 1 0 -1.266610 -0.809286 0.996637 + 3 1 0 -1.268346 -1.019266 -0.757341 + 4 1 0 -2.106518 0.361845 -0.034107 + 5 6 0 0.072244 0.565009 -0.059320 + 6 1 0 0.041770 1.115833 -1.009733 + 7 6 0 1.317579 -0.251128 0.010824 + 8 1 0 1.579149 -0.922506 -0.799531 + 9 1 0 0.071612 1.318027 0.734940 + 10 1 0 1.936704 -0.270336 0.898987 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.092982 0.000000 + 3 H 1.093462 1.766503 0.000000 + 4 H 1.094143 1.771843 1.770047 0.000000 + 5 C 1.546318 2.190037 2.189599 2.188359 0.000000 + 6 H 2.154568 3.073022 2.517688 2.476991 1.098918 + 7 C 2.539030 2.821595 2.804839 3.478821 1.490590 + 8 H 2.994970 3.367103 2.849451 3.977383 2.243073 + 9 H 2.165866 2.526813 3.079826 2.499994 1.094480 + 10 H 3.271649 3.249804 3.684653 4.197376 2.256627 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 2.130213 0.000000 + 8 H 2.561746 1.084363 0.000000 + 9 H 1.756604 2.130499 3.106003 0.000000 + 10 H 3.025798 1.082829 1.854221 2.455275 0.000000 + Stoichiometry C3H7(2) + Framework group C1[X(C3H7)] + Deg. of freedom 24 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.221116 -0.276266 0.043521 + 2 1 0 -1.266610 -0.809286 0.996637 + 3 1 0 -1.268346 -1.019266 -0.757341 + 4 1 0 -2.106518 0.361845 -0.034107 + 5 6 0 0.072244 0.565009 -0.059320 + 6 1 0 0.041770 1.115833 -1.009733 + 7 6 0 1.317579 -0.251128 0.010824 + 8 1 0 1.579149 -0.922506 -0.799531 + 9 1 0 0.071612 1.318027 0.734940 + 10 1 0 1.936704 -0.270336 0.898987 + --------------------------------------------------------------------- + Rotational constants (GHZ): 31.6804909 8.7980320 7.8882275 + Leave Link 202 at Sat Oct 12 10:08:18 2024, MaxMem= 3355443200 cpu: 0.0 elap: 0.0 + (Enter /usr/local/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 99 symmetry adapted cartesian basis functions of A symmetry. + There are 96 symmetry adapted basis functions of A symmetry. + 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 75.6069872842 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Sat Oct 12 10:08:18 2024, MaxMem= 3355443200 cpu: 0.4 elap: 0.0 + (Enter /usr/local/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 96 RedAO= T EigKep= 3.19D-03 NBF= 96 + NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. + Leave Link 302 at Sat Oct 12 10:08:18 2024, MaxMem= 3355443200 cpu: 1.2 elap: 0.1 + (Enter /usr/local/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sat Oct 12 10:08:18 2024, MaxMem= 3355443200 cpu: 0.2 elap: 0.0 + (Enter /usr/local/g16/l401.exe) + ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -118.535013906084 + JPrj=0 DoOrth=F DoCkMO=T. + Mixing orbitals, IMix= 1 IMixAn= 0 NRI=1 NE= 13 Coef= 7.07106781D-01 7.07106781D-01 + Mixing orbitals, IMix= 1 IMixAn= 0 NRI=1 NE= 12 Coef= -7.07106781D-01 7.07106781D-01 + Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0000 S= 0.6180 + Leave Link 401 at Sat Oct 12 10:08:19 2024, MaxMem= 3355443200 cpu: 3.2 elap: 0.2 + (Enter /usr/local/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=36446671. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 3355443200 LenX= 3333737583 LenY= 3333727341 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -118.204870067591 + DIIS: error= 3.97D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -118.204870067591 IErMin= 1 ErrMin= 3.97D-02 + ErrMax= 3.97D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-01 BMatP= 4.62D-01 + IDIUse=3 WtCom= 6.03D-01 WtEn= 3.97D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.072 Goal= None Shift= 0.000 + Gap= 0.050 Goal= None Shift= 0.000 + GapD= 0.050 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. + Damping current iteration by 2.50D-01 + RMSDP=1.66D-02 MaxDP=4.24D-01 OVMax= 5.99D-01 + + Cycle 2 Pass 0 IDiag 1: + E= -118.276861605560 Delta-E= -0.071991537969 Rises=F Damp=T + DIIS: error= 3.23D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -118.276861605560 IErMin= 2 ErrMin= 3.23D-02 + ErrMax= 3.23D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-01 BMatP= 4.62D-01 + IDIUse=3 WtCom= 6.77D-01 WtEn= 3.23D-01 + Coeff-Com: -0.944D+00 0.194D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.639D+00 0.164D+01 + Gap= 0.188 Goal= None Shift= 0.000 + Gap= 0.216 Goal= None Shift= 0.000 + RMSDP=1.46D-02 MaxDP=4.28D-01 DE=-7.20D-02 OVMax= 1.44D-01 + + Cycle 3 Pass 0 IDiag 1: + E= -118.499357941380 Delta-E= -0.222496335820 Rises=F Damp=F + DIIS: error= 7.66D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -118.499357941380 IErMin= 3 ErrMin= 7.66D-03 + ErrMax= 7.66D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-02 BMatP= 1.38D-01 + IDIUse=3 WtCom= 9.23D-01 WtEn= 7.66D-02 + Coeff-Com: 0.182D+00-0.208D+00 0.103D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.168D+00-0.192D+00 0.102D+01 + Gap= 0.245 Goal= None Shift= 0.000 + Gap= 0.266 Goal= None Shift= 0.000 + RMSDP=1.84D-03 MaxDP=4.48D-02 DE=-2.22D-01 OVMax= 8.90D-02 + + Cycle 4 Pass 0 IDiag 1: + E= -118.506617331401 Delta-E= -0.007259390021 Rises=F Damp=F + DIIS: error= 2.44D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -118.506617331401 IErMin= 4 ErrMin= 2.44D-03 + ErrMax= 2.44D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-03 BMatP= 1.01D-02 + IDIUse=3 WtCom= 9.76D-01 WtEn= 2.44D-02 + Coeff-Com: 0.872D-01-0.151D+00 0.188D+00 0.875D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.850D-01-0.147D+00 0.184D+00 0.878D+00 + Gap= 0.250 Goal= None Shift= 0.000 + Gap= 0.286 Goal= None Shift= 0.000 + RMSDP=4.02D-04 MaxDP=1.02D-02 DE=-7.26D-03 OVMax= 2.15D-02 + + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Sat Oct 12 10:09:13 2024, MaxMem= 3355443200 cpu: 112.3 elap: 7.1 + (Enter /usr/local/g16/l716.exe) + Dipole =-8.22167193D-02 3.05058088D-02 6.27172639D-03 + Polarizability= 4.04178681D+01-1.80879857D+00 3.30638073D+01 + 8.40151677D-01 8.29075102D-01 3.29251745D+01 + Full mass-weighted force constant matrix: + Low frequencies --- -76.0219 -6.8190 -2.0788 0.0005 0.0007 0.0010 + Low frequencies --- 5.2468 250.0395 344.7962 + ****** 1 imaginary frequencies (negative Signs) ****** + Diagonal vibrational polarizability: + 6.6405807 9.8857162 1.4285809 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A A A + Frequencies -- -76.0214 250.0395 344.7962 + Red. masses -- 1.0549 1.0811 1.6827 + Frc consts -- 0.0036 0.0398 0.1179 + IR Inten -- 2.3143 0.0862 7.0603 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.00 -0.04 0.00 0.00 0.01 -0.14 0.05 0.00 + 2 1 -0.04 -0.04 -0.07 0.30 -0.40 -0.20 -0.28 0.06 0.00 + 3 1 0.03 0.04 -0.08 -0.30 0.34 -0.29 -0.33 0.07 -0.01 + 4 1 -0.00 0.00 -0.05 0.00 0.07 0.57 0.02 0.27 -0.00 + 5 6 -0.00 -0.00 0.05 -0.00 -0.00 -0.06 0.00 -0.15 0.01 + 6 1 0.01 0.07 0.08 0.00 -0.08 -0.11 0.01 -0.14 0.01 + 7 6 -0.01 -0.01 -0.00 0.00 0.01 0.05 0.13 0.03 0.01 + 8 1 -0.33 -0.40 0.22 0.03 -0.10 0.14 0.51 0.38 -0.15 + 9 1 0.00 -0.04 0.08 -0.01 0.06 -0.12 -0.01 -0.12 -0.01 + 10 1 0.46 0.57 -0.32 -0.06 0.08 0.09 0.28 0.35 -0.09 + 4 5 6 + A A A + Frequencies -- 517.2345 747.0125 890.6873 + Red. masses -- 1.6944 1.0840 1.8952 + Frc consts -- 0.2671 0.3564 0.8859 + IR Inten -- 45.0419 2.5818 0.3818 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.07 0.01 0.00 0.01 0.01 -0.02 0.18 0.06 0.03 + 2 1 0.22 -0.01 -0.00 0.23 0.20 0.11 -0.25 -0.06 -0.06 + 3 1 0.16 -0.01 0.01 -0.18 -0.16 0.16 0.17 0.24 -0.14 + 4 1 -0.03 -0.13 0.05 -0.01 -0.00 0.12 0.41 0.35 -0.18 + 5 6 -0.00 0.06 -0.03 -0.01 -0.01 -0.08 -0.05 -0.14 0.03 + 6 1 0.08 0.02 -0.06 0.02 0.49 0.22 -0.35 -0.18 0.02 + 7 6 -0.16 -0.15 0.07 -0.01 -0.02 -0.01 -0.12 0.04 -0.05 + 8 1 0.35 0.56 -0.34 0.26 -0.13 0.17 0.16 -0.03 0.11 + 9 1 0.01 0.08 -0.04 -0.00 -0.42 0.32 0.09 -0.10 -0.01 + 10 1 0.28 0.37 -0.23 -0.21 0.22 0.13 -0.35 0.28 0.11 + 7 8 9 + A A A + Frequencies -- 899.9246 1026.0569 1090.6250 + Red. masses -- 1.2509 2.3470 1.9256 + Frc consts -- 0.5969 1.4558 1.3495 + IR Inten -- 1.0465 1.4961 0.6540 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.08 0.01 0.05 -0.06 -0.20 0.04 -0.07 0.04 -0.03 + 2 1 -0.17 -0.26 -0.10 -0.55 -0.12 0.05 0.29 0.01 -0.02 + 3 1 0.38 0.15 -0.11 -0.43 -0.05 -0.07 0.15 -0.10 0.08 + 4 1 -0.26 -0.27 -0.14 0.34 0.36 -0.09 -0.28 -0.25 0.08 + 5 6 0.01 0.07 0.00 0.22 0.12 -0.04 0.15 -0.13 0.05 + 6 1 -0.20 0.05 0.00 -0.09 0.16 -0.01 0.54 -0.21 -0.01 + 7 6 0.04 -0.06 -0.05 -0.11 0.03 0.01 -0.14 0.13 -0.03 + 8 1 0.40 -0.18 0.17 -0.07 0.09 -0.02 -0.15 0.10 -0.01 + 9 1 0.39 0.09 -0.01 0.19 0.01 0.05 0.42 -0.08 -0.01 + 10 1 -0.20 0.22 0.13 -0.11 0.14 0.00 -0.25 0.19 0.03 + 10 11 12 + A A A + Frequencies -- 1191.4955 1298.2785 1336.2560 + Red. masses -- 1.6765 1.1565 1.3041 + Frc consts -- 1.4023 1.1485 1.3720 + IR Inten -- 0.5267 0.4741 0.7120 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.01 -0.04 -0.11 0.02 -0.02 0.08 0.04 -0.05 -0.03 + 2 1 0.17 0.27 0.08 -0.24 -0.13 0.00 -0.08 0.11 0.05 + 3 1 -0.34 -0.24 0.11 0.03 0.15 -0.08 -0.18 -0.03 -0.03 + 4 1 0.08 0.09 0.21 0.07 0.03 -0.11 0.12 0.07 0.04 + 5 6 -0.01 0.07 0.17 -0.06 0.02 -0.01 -0.14 0.01 -0.00 + 6 1 0.05 -0.32 -0.06 0.85 0.07 -0.01 0.25 0.10 0.03 + 7 6 0.00 -0.05 -0.10 0.00 -0.01 -0.05 0.01 0.02 0.03 + 8 1 0.35 -0.18 0.12 0.12 -0.08 0.04 0.01 0.02 0.03 + 9 1 -0.10 0.39 -0.14 -0.32 0.02 -0.01 0.87 0.08 -0.07 + 10 1 -0.26 0.23 0.10 -0.09 0.08 0.02 0.15 -0.15 -0.06 + 13 14 15 + A A A + Frequencies -- 1400.2093 1465.0504 1485.6377 + Red. masses -- 1.1976 1.1563 1.0791 + Frc consts -- 1.3834 1.4622 1.4033 + IR Inten -- 0.9182 1.1506 0.9413 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.11 -0.07 0.01 0.02 0.02 -0.00 -0.02 0.02 -0.00 + 2 1 0.49 0.19 0.16 -0.08 -0.04 -0.04 0.03 -0.28 -0.16 + 3 1 0.50 0.15 -0.21 -0.05 -0.03 0.05 0.08 -0.24 0.23 + 4 1 0.31 0.47 -0.06 -0.06 -0.08 0.03 0.09 0.15 0.02 + 5 6 -0.01 0.01 -0.00 0.03 0.02 -0.00 0.02 -0.07 0.01 + 6 1 0.04 -0.01 -0.01 -0.02 -0.18 -0.10 -0.01 0.49 0.31 + 7 6 -0.01 0.01 -0.00 -0.09 0.06 -0.01 -0.03 0.01 -0.00 + 8 1 0.10 -0.05 0.07 0.51 -0.19 0.38 0.12 -0.04 0.08 + 9 1 -0.01 -0.01 0.02 -0.07 -0.15 0.14 -0.06 0.42 -0.43 + 10 1 0.07 -0.08 -0.05 0.36 -0.44 -0.32 0.07 -0.10 -0.07 + 16 17 18 + A A A + Frequencies -- 1496.1333 1506.7745 2983.9835 + Red. masses -- 1.0409 1.0817 1.0678 + Frc consts -- 1.3728 1.4470 5.6019 + IR Inten -- 6.6412 4.4588 32.4599 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.01 -0.05 0.02 -0.04 0.00 0.00 -0.00 0.00 + 2 1 -0.47 0.15 0.04 -0.10 0.49 0.28 0.00 0.03 -0.05 + 3 1 0.47 -0.13 0.07 -0.08 0.41 -0.39 0.00 -0.01 -0.01 + 4 1 -0.00 0.08 0.70 -0.19 -0.29 0.05 -0.04 0.04 -0.00 + 5 6 -0.00 0.00 -0.02 0.03 -0.05 0.01 -0.00 0.05 -0.05 + 6 1 0.03 0.00 -0.02 -0.07 0.25 0.17 0.03 -0.47 0.84 + 7 6 0.00 -0.00 0.00 -0.02 0.01 -0.00 -0.00 0.00 0.00 + 8 1 -0.03 0.01 -0.02 0.07 -0.02 0.05 -0.00 -0.01 -0.00 + 9 1 -0.03 -0.05 0.03 -0.09 0.21 -0.23 0.00 -0.17 -0.20 + 10 1 -0.01 0.02 0.01 0.04 -0.06 -0.04 -0.00 0.01 -0.01 + 19 20 21 + A A A + Frequencies -- 3021.2112 3046.4598 3086.2431 + Red. masses -- 1.0339 1.0927 1.1015 + Frc consts -- 5.5603 5.9748 6.1817 + IR Inten -- 34.1432 15.4059 43.4725 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.04 -0.02 0.00 -0.01 0.01 0.02 -0.05 0.08 0.00 + 2 1 0.01 0.25 -0.47 0.00 0.06 -0.11 -0.02 -0.16 0.32 + 3 1 0.01 0.38 0.41 -0.01 -0.14 -0.15 -0.03 -0.34 -0.40 + 4 1 0.50 -0.38 0.05 0.07 -0.05 0.01 0.61 -0.44 0.06 + 5 6 0.00 0.00 -0.00 0.00 -0.04 -0.07 -0.00 0.01 0.01 + 6 1 -0.00 -0.01 0.01 0.01 -0.13 0.19 -0.00 -0.01 0.02 + 7 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 + 8 1 0.00 -0.01 -0.01 0.01 -0.03 -0.03 -0.00 0.01 0.02 + 9 1 -0.00 -0.01 -0.01 -0.00 0.64 0.68 -0.00 -0.10 -0.11 + 10 1 0.00 0.00 0.01 -0.02 0.00 -0.03 -0.00 -0.00 -0.00 + 22 23 24 + A A A + Frequencies -- 3094.1111 3131.1640 3232.9339 + Red. masses -- 1.1031 1.0510 1.1182 + Frc consts -- 6.2223 6.0711 6.8860 + IR Inten -- 45.2677 17.0575 18.2307 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.01 0.00 -0.09 -0.00 -0.00 0.00 0.00 -0.00 -0.00 + 2 1 -0.02 -0.37 0.66 0.00 0.01 -0.01 -0.00 -0.00 0.00 + 3 1 0.02 0.42 0.43 0.00 0.01 0.01 0.00 0.01 0.01 + 4 1 0.08 -0.06 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 + 5 6 -0.00 -0.01 -0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.01 + 6 1 0.00 -0.06 0.10 0.00 0.00 -0.00 0.00 -0.01 0.02 + 7 6 0.00 0.00 0.00 0.05 -0.04 -0.00 -0.02 -0.03 -0.09 + 8 1 0.00 -0.01 -0.01 -0.17 0.46 0.57 -0.16 0.40 0.48 + 9 1 0.00 0.13 0.14 0.00 0.00 0.01 -0.00 0.04 0.04 + 10 1 -0.01 0.00 -0.01 -0.36 -0.00 -0.54 0.44 -0.01 0.62 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 6 and mass 12.00000 + Atom 2 has atomic number 1 and mass 1.00783 + Atom 3 has atomic number 1 and mass 1.00783 + Atom 4 has atomic number 1 and mass 1.00783 + Atom 5 has atomic number 6 and mass 12.00000 + Atom 6 has atomic number 1 and mass 1.00783 + Atom 7 has atomic number 6 and mass 12.00000 + Atom 8 has atomic number 1 and mass 1.00783 + Atom 9 has atomic number 1 and mass 1.00783 + Atom 10 has atomic number 1 and mass 1.00783 + Molecular mass: 43.05478 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 56.96696 205.13010 228.78919 + X 0.99996 -0.00692 0.00507 + Y 0.00669 0.99905 0.04315 + Z -0.00537 -0.04312 0.99906 + This molecule is an asymmetric top. + Rotational symmetry number 1. + Rotational temperatures (Kelvin) 1.52042 0.42224 0.37858 + Rotational constants (GHZ): 31.68049 8.79803 7.88823 + 1 imaginary frequencies ignored. + Zero-point vibrational energy 230534.3 (Joules/Mol) + 55.09901 (Kcal/Mol) + Warning -- explicit consideration of 3 degrees of freedom as + vibrations may cause significant error + Vibrational temperatures: 359.75 496.08 744.19 1074.78 1281.50 + (Kelvin) 1294.79 1476.27 1569.17 1714.30 1867.93 + 1922.57 2014.59 2107.88 2137.50 2152.60 + 2167.91 4293.29 4346.85 4383.18 4440.42 + 4451.74 4505.05 4651.47 + + Zero-point correction= 0.087806 (Hartree/Particle) + Thermal correction to Energy= 0.092034 + Thermal correction to Enthalpy= 0.092978 + Thermal correction to Gibbs Free Energy= 0.061868 + Sum of electronic and zero-point Energies= -118.419647 + Sum of electronic and thermal Energies= -118.415419 + Sum of electronic and thermal Enthalpies= -118.414475 + Sum of electronic and thermal Free Energies= -118.445585 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 57.752 13.825 65.477 + Electronic 0.000 0.000 1.377 + Translational 0.889 2.981 37.206 + Rotational 0.889 2.981 22.507 + Vibrational 55.975 7.863 4.387 + Vibration 1 0.663 1.763 1.730 + Vibration 2 0.723 1.586 1.190 + Vibration 3 0.872 1.212 0.616 + Q Log10(Q) Ln(Q) + Total Bot 0.348880D-28 -28.457324 -65.525409 + Total V=0 0.852184D+12 11.930533 27.471068 + Vib (Bot) 0.848733D-40 -40.071229 -92.267415 + Vib (Bot) 1 0.780548D+00 -0.107600 -0.247759 + Vib (Bot) 2 0.536895D+00 -0.270111 -0.621954 + Vib (Bot) 3 0.312861D+00 -0.504649 -1.161996 + Vib (V=0) 0.207314D+01 0.316628 0.729063 + Vib (V=0) 1 0.142696D+01 0.154412 0.355546 + Vib (V=0) 2 0.123366D+01 0.091195 0.209985 + Vib (V=0) 3 0.108982D+01 0.037353 0.086008 + Electronic 0.200000D+01 0.301030 0.693147 + Translational 0.111042D+08 7.045486 16.222831 + Rotational 0.185093D+05 4.267390 9.826028 + Range of M.O.s used for correlation: 4 172 + NBasis= 172 NAE= 13 NBE= 12 NFC= 3 NFV= 0 + NROrb= 169 NOA= 10 NOB= 9 NVA= 159 NVB= 160 + + **** Warning!!: The largest alpha MO coefficient is 0.38514753D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.37497465D+02 + + Leave Link 801 at Sat Oct 12 10:09:44 2024, MaxMem= 3355443200 cpu: 0.6 elap: 0.1 + (Enter /usr/local/g16/l906.exe) + FulOut=F Deriv=F AODrv=F NAtomX= 10 + MMem= 0 MDisk= 10 MDiskD= 10 + W3Min= 598400 MinDsk= 603330 NBas6D= 187 + NBas2D= 17917 NTT= 17578 LW2= 2000000 + MDV= 3355207020 MDiskM= 89657 NBas2p= 17892 + Disk-based method using OVN memory for 10 occupieds at a time. + Permanent disk used for amplitudes and integrals= 6625530 words. + Estimated scratch disk usage= 95731968 words. + IMap= 1 2 3 4 5 6 7 8 9 10 + Actual scratch disk usage= 71886360 words. + JobTyp=2 Pass 1: I= 1 to 10 NPSUse= 16 ParTrn=T ParDer=T DoDerP=F. + (rs|ai) integrals will be sorted in core. + IMap= 1 2 3 4 5 6 7 8 9 + Actual scratch disk usage= 72323328 words. + JobTyp=3 Pass 1: I= 1 to 9 NPSUse= 16 ParTrn=T ParDer=T DoDerP=F. + (rs|ai) integrals will be sorted in core. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2054270619D-01 E2= -0.6047995001D-01 + alpha-beta T2 = 0.1190062817D+00 E2= -0.3865484215D+00 + beta-beta T2 = 0.1565422412D-01 E2= -0.4597486343D-01 + The integrals were generated 2 times. + (S**2,0)= 0.76345D+00 (S**2,1)= 0.75362D+00 + E(PUHF)= -0.11767489060D+03 E(PMP2)= -0.11816663013D+03 + ANorm= 0.1074803802D+01 + E2 = -0.4930032349D+00 EUMP2 = -0.11816441939514D+03 + Leave Link 906 at Sat Oct 12 10:09:48 2024, MaxMem= 3355443200 cpu: 65.6 elap: 4.1 + (Enter /usr/local/g16/l904.exe) + + Complete Basis Set (CBS) Extrapolation: + M. R. Nyden and G. A. Petersson, JCP 75, 1843 (1981) + G. A. Petersson and M. A. Al-Laham, JCP 94, 6081 (1991) + G. A. Petersson, T. Tensfeldt, and J. A. Montgomery, JCP 94, 6091 (1991) + J. A. Montgomery, J. W. Ochterski, and G. A. Petersson, JCP 101, 5900 (1994) + + + Available Memory in CBS = 3355443200 + Minimum Number of PNO for Extrapolation = 10 + Absolute Overlaps: IRadAn = 5 + LocTrn: ILocal=3 LocCor=F DoCore=F. + GSVD: LWork= -660 too small for GESVD, short by 2750 words or 2750 for optimal perf. + LocMO: Using population method + Initial Trace= 0.90000000D+01 Initial TraceA= 0.34765686D+01 + RMSG= 0.14195780D-08 + LocMO: Using population method + Initial Trace= 0.90000000D+01 Initial TraceA= 0.33453858D+01 + RMSG= 0.19367423D-09 + = 0.0000 = 0.0000 = 0.5000 = 0.7635 S= 0.5067 S2Cor= 0.0144 + There are a total of 228470 grid points. + ElSum from orbitals= 24.9999991141 + E2(CBS)= -0.541793 CBS-Int= 0.017431 OIii= 4.660959 + Leave Link 904 at Sat Oct 12 10:09:51 2024, MaxMem= 3355443200 cpu: 55.5 elap: 3.5 + (Enter /usr/local/g16/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Alpha Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + Beta Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) + The electronic state is 2-A. + Alpha occ. eigenvalues -- -11.22592 -11.22170 -11.21392 -1.05956 -0.92816 + Alpha occ. eigenvalues -- -0.79973 -0.63365 -0.59395 -0.55325 -0.52716 + Alpha occ. eigenvalues -- -0.49687 -0.47710 -0.34765 + Alpha virt. eigenvalues -- 0.04535 0.05959 0.06053 0.06250 0.08699 + Alpha virt. eigenvalues -- 0.08945 0.09572 0.13883 0.14035 0.16487 + Alpha virt. eigenvalues -- 0.17491 0.17846 0.18308 0.19844 0.20486 + Alpha virt. eigenvalues -- 0.20915 0.21797 0.22277 0.24159 0.28748 + Alpha virt. eigenvalues -- 0.30103 0.30929 0.32404 0.36740 0.37564 + Alpha virt. eigenvalues -- 0.41008 0.44017 0.44779 0.55403 0.56403 + Alpha virt. eigenvalues -- 0.57609 0.60203 0.63017 0.66990 0.68510 + Alpha virt. eigenvalues -- 0.70471 0.71632 0.72461 0.73591 0.76189 + Alpha virt. eigenvalues -- 0.77514 0.78524 0.78768 0.79944 0.81148 + Alpha virt. eigenvalues -- 0.84174 0.85850 0.92346 0.95235 0.97468 + Alpha virt. eigenvalues -- 0.98701 1.03812 1.08056 1.12416 1.15094 + Alpha virt. eigenvalues -- 1.18465 1.21905 1.26737 1.30361 1.33225 + Alpha virt. eigenvalues -- 1.35299 1.36658 1.39527 1.40520 1.43590 + Alpha virt. eigenvalues -- 1.47185 1.49735 1.49959 1.53194 1.59718 + Alpha virt. eigenvalues -- 1.62000 1.63315 1.65779 1.67784 1.69230 + Alpha virt. eigenvalues -- 1.71032 1.73420 1.75562 1.77892 1.82436 + Alpha virt. eigenvalues -- 1.86722 1.87474 1.93482 2.71366 2.74868 + Alpha virt. eigenvalues -- 2.79254 2.84709 2.87194 2.90108 2.95158 + Alpha virt. eigenvalues -- 3.01615 3.09491 3.14687 3.15576 3.19193 + Alpha virt. eigenvalues -- 3.23564 3.26912 3.27707 3.29785 3.32843 + Alpha virt. eigenvalues -- 3.38362 3.40793 3.42416 3.45942 3.50046 + Alpha virt. eigenvalues -- 3.53184 3.56140 3.59622 3.61617 3.65675 + Alpha virt. eigenvalues -- 3.69717 3.71373 3.71435 3.77580 3.80789 + Alpha virt. eigenvalues -- 3.88443 3.91016 3.95883 4.02612 4.03680 + Alpha virt. eigenvalues -- 4.08134 4.15250 4.20669 4.21892 4.28341 + Alpha virt. eigenvalues -- 4.33262 4.34327 4.35778 4.39357 4.40258 + Alpha virt. eigenvalues -- 4.49299 4.50795 4.54430 4.55919 4.56395 + Alpha virt. eigenvalues -- 4.62377 4.65565 4.70638 4.71457 4.75071 + Alpha virt. eigenvalues -- 4.83339 4.84306 4.90708 4.93951 4.95099 + Alpha virt. eigenvalues -- 4.98233 5.08138 5.38030 5.40133 5.64289 + Alpha virt. eigenvalues -- 5.83882 5.99007 6.04775 6.06897 6.13618 + Alpha virt. eigenvalues -- 6.16749 25.29564 25.44283 25.54745 + Beta occ. eigenvalues -- -11.22494 -11.21149 -11.20205 -1.03813 -0.88677 + Beta occ. eigenvalues -- -0.76904 -0.62648 -0.58376 -0.54501 -0.50424 + Beta occ. eigenvalues -- -0.48835 -0.47391 + Beta virt. eigenvalues -- 0.04472 0.05830 0.06117 0.06140 0.08695 + Beta virt. eigenvalues -- 0.08929 0.09597 0.10165 0.14153 0.15940 + Beta virt. eigenvalues -- 0.17159 0.17924 0.18308 0.19013 0.20126 + Beta virt. eigenvalues -- 0.20966 0.21968 0.22712 0.23154 0.24962 + Beta virt. eigenvalues -- 0.29720 0.30561 0.31220 0.33233 0.36890 + Beta virt. eigenvalues -- 0.38213 0.41198 0.44422 0.45876 0.56026 + Beta virt. eigenvalues -- 0.56651 0.57800 0.60553 0.64305 0.68624 + Beta virt. eigenvalues -- 0.70531 0.71477 0.72061 0.74722 0.76693 + Beta virt. eigenvalues -- 0.78378 0.79517 0.80048 0.80876 0.81587 + Beta virt. eigenvalues -- 0.82938 0.84675 0.87049 0.92897 0.95832 + Beta virt. eigenvalues -- 0.97681 0.99331 1.05269 1.08227 1.13118 + Beta virt. eigenvalues -- 1.16002 1.19776 1.22381 1.28035 1.30628 + Beta virt. eigenvalues -- 1.33645 1.35494 1.37060 1.40026 1.42220 + Beta virt. eigenvalues -- 1.44414 1.47718 1.50409 1.50961 1.54268 + Beta virt. eigenvalues -- 1.60242 1.62794 1.63468 1.66285 1.68212 + Beta virt. eigenvalues -- 1.69810 1.71452 1.73786 1.75868 1.78949 + Beta virt. eigenvalues -- 1.82704 1.87278 1.87946 1.93715 2.72038 + Beta virt. eigenvalues -- 2.75106 2.79767 2.85599 2.87763 2.90387 + Beta virt. eigenvalues -- 2.96178 3.02894 3.11942 3.15825 3.19046 + Beta virt. eigenvalues -- 3.20663 3.24222 3.27677 3.29999 3.31841 + Beta virt. eigenvalues -- 3.34708 3.39547 3.42085 3.43973 3.47210 + Beta virt. eigenvalues -- 3.50886 3.54158 3.57890 3.60976 3.64163 + Beta virt. eigenvalues -- 3.66233 3.70440 3.71811 3.73357 3.78808 + Beta virt. eigenvalues -- 3.82386 3.89567 3.92956 3.97510 4.02661 + Beta virt. eigenvalues -- 4.03901 4.08565 4.15529 4.20759 4.22427 + Beta virt. eigenvalues -- 4.28778 4.33518 4.34645 4.36063 4.39527 + Beta virt. eigenvalues -- 4.40626 4.49753 4.51261 4.54811 4.56429 + Beta virt. eigenvalues -- 4.56644 4.62504 4.65704 4.71021 4.71781 + Beta virt. eigenvalues -- 4.75584 4.83683 4.84778 4.91089 4.94239 + Beta virt. eigenvalues -- 4.95360 4.98448 5.08492 5.38255 5.40531 + Beta virt. eigenvalues -- 5.64780 5.84039 5.99412 6.05081 6.06964 + Beta virt. eigenvalues -- 6.13747 6.16811 25.30458 25.44682 25.55029 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.730768 0.430809 0.437226 0.404326 0.251970 -0.050282 + 2 H 0.430809 0.624905 -0.037512 -0.033553 -0.029105 0.004925 + 3 H 0.437226 -0.037512 0.626277 -0.033754 -0.031621 -0.007531 + 4 H 0.404326 -0.033553 -0.033754 0.637070 -0.016635 -0.001569 + 5 C 0.251970 -0.029105 -0.031621 -0.016635 4.632174 0.468454 + 6 H -0.050282 0.004925 -0.007531 -0.001569 0.468454 0.656033 + 7 C 0.049197 -0.004137 -0.011921 -0.003584 0.197016 -0.052070 + 8 H -0.000839 0.000082 -0.000676 0.000209 -0.021859 -0.006733 + 9 H -0.032895 -0.006091 0.004176 -0.003343 0.460156 -0.044049 + 10 H -0.000334 -0.000235 0.000821 -0.000274 -0.021563 0.005066 + 7 8 9 10 + 1 C 0.049197 -0.000839 -0.032895 -0.000334 + 2 H -0.004137 0.000082 -0.006091 -0.000235 + 3 H -0.011921 -0.000676 0.004176 0.000821 + 4 H -0.003584 0.000209 -0.003343 -0.000274 + 5 C 0.197016 -0.021859 0.460156 -0.021563 + 6 H -0.052070 -0.006733 -0.044049 0.005066 + 7 C 5.293229 0.405945 -0.047590 0.422449 + 8 H 0.405945 0.580382 0.005856 -0.030737 + 9 H -0.047590 0.005856 0.636475 -0.008522 + 10 H 0.422449 -0.030737 -0.008522 0.563353 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.083908 -0.000170 0.001589 -0.004636 0.007732 -0.016241 + 2 H -0.000170 -0.006500 -0.000265 0.000099 0.000787 -0.000483 + 3 H 0.001589 -0.000265 -0.005549 -0.000815 0.002859 -0.001562 + 4 H -0.004636 0.000099 -0.000815 0.005794 0.000674 0.003860 + 5 C 0.007732 0.000787 0.002859 0.000674 -0.062384 0.008131 + 6 H -0.016241 -0.000483 -0.001562 0.003860 0.008131 0.055099 + 7 C -0.021526 0.001431 -0.002343 0.002251 -0.087352 -0.020617 + 8 H 0.002650 0.000072 -0.000620 -0.000328 -0.017995 0.003675 + 9 H -0.002903 -0.000002 -0.000194 0.000159 0.002672 0.002467 + 10 H -0.002720 -0.000564 0.000291 0.000087 -0.004063 -0.001407 + 7 8 9 10 + 1 C -0.021526 0.002650 -0.002903 -0.002720 + 2 H 0.001431 0.000072 -0.000002 -0.000564 + 3 H -0.002343 -0.000620 -0.000194 0.000291 + 4 H 0.002251 -0.000328 0.000159 0.000087 + 5 C -0.087352 -0.017995 0.002672 -0.004063 + 6 H -0.020617 0.003675 0.002467 -0.001407 + 7 C 1.325086 0.021814 -0.003226 0.014944 + 8 H 0.021814 -0.094631 -0.000376 0.005230 + 9 H -0.003226 -0.000376 0.006542 0.002140 + 10 H 0.014944 0.005230 0.002140 -0.097785 + Mulliken charges and spin densities: + 1 2 + 1 C -0.219946 0.047682 + 2 H 0.049913 -0.005595 + 3 H 0.054515 -0.006608 + 4 H 0.051107 0.007146 + 5 C 0.111014 -0.148938 + 6 H 0.027757 0.032924 + 7 C -0.248534 1.230464 + 8 H 0.068370 -0.080509 + 9 H 0.035827 0.007280 + 10 H 0.069976 -0.083846 + Sum of Mulliken charges = -0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C -0.064411 0.042625 + 5 C 0.174599 -0.108734 + 7 C -0.110188 1.066109 + Electronic spatial extent (au): = 213.3801 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.1940 Y= 0.0666 Z= 0.0230 Tot= 0.2064 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -22.0658 YY= -21.5927 ZZ= -20.5380 + XY= -0.5904 XZ= 0.3885 YZ= 0.5017 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.6670 YY= -0.1939 ZZ= 0.8608 + XY= -0.5904 XZ= 0.3885 YZ= 0.5017 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -2.0405 YYY= 0.8554 ZZZ= 0.1620 XYY= -0.7704 + XXY= -0.4462 XXZ= 1.1672 XZZ= 0.5876 YZZ= -0.1949 + YYZ= -0.5674 XYZ= 0.6688 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -198.8255 YYYY= -66.9751 ZZZZ= -42.5143 XXXY= -5.0498 + XXXZ= 3.8494 YYYX= -0.0776 YYYZ= 1.7955 ZZZX= 0.6379 + ZZZY= 0.4133 XXYY= -43.5369 XXZZ= -38.2666 YYZZ= -16.4646 + XXYZ= 0.9466 YYXZ= -0.6721 ZZXY= -0.0854 + N-N= 7.560698728423D+01 E-N=-4.244900143185D+02 KE= 1.175660237852D+02 + Leave Link 601 at Sat Oct 12 10:09:51 2024, MaxMem= 3355443200 cpu: 0.3 elap: 0.0 + (Enter /usr/local/g16/l9999.exe) + + Test job not archived. + 1\1\GINC-N132\SP\UMP2-FC\CBSB3\C3H7(2)\ALON\12-Oct-2024\0\\#P Geom=All + Check Guess=TCheck SCRF=Check Test MP2/CBSB3 CBSExtrap=(NMin=10,MinPop + )\\TS2\\0,2\C,0,-1.221116,-0.276266,0.043521\H,0,-1.26661,-0.809286,0. + 996637\H,0,-1.268346,-1.019266,-0.757341\H,0,-2.106518,0.361845,-0.034 + 107\C,0,0.072244,0.565009,-0.05932\H,0,0.04177,1.115833,-1.009733\C,0, + 1.317579,-0.251128,0.010824\H,0,1.579149,-0.922506,-0.799531\H,0,0.071 + 612,1.318027,0.73494\H,0,1.936704,-0.270336,0.898987\\Version=EM64L-G1 + 6RevC.01\State=2-A\HF=-117.6714162\MP2=-118.1644194\E2(CBS)=-0.5417928 + \CBS-Int=-0.5243622\OIii=4.6609589\PUHF=-117.6748906\PMP2-0=-118.16663 + 01\S2=0.763453\S2-1=0.753615\S2A=0.750119\RMSD=4.268e-09\PG=C01 [X(C3H + 7)]\\@ + + + A SLIP OF THE FOOT YOU MAY SOON RECOVER, BUT A SLIP OF THE TONGUE + YOU MAY NEVER GET OVER. -- BEN FRANKLIN + Diagonal vibrational polarizability: + 0.0000000 0.0000000 0.0000000 + 1 imaginary frequencies ignored. + + Complete Basis Set (CBS) Extrapolation: + M. R. Nyden and G. A. Petersson, JCP 75, 1843 (1981) + G. A. Petersson and M. A. Al-Laham, JCP 94, 6081 (1991) + G. A. Petersson, T. Tensfeldt, and J. A. Montgomery, JCP 94, 6091 (1991) + J. A. Montgomery, J. W. Ochterski, and G. A. Petersson, JCP 101, 5900 (1994) + + Temperature= 298.150000 Pressure= 1.000000 + E(ZPE)= 0.086928 E(Thermal)= 0.091180 + E(SCF)= -117.671416 DE(MP2)= -0.493003 + DE(CBS)= -0.048790 DE(MP34)= -0.047043 + DE(CCSD)= -0.012868 DE(Int)= 0.017431 + DE(Empirical)= -0.027115 + CBS-QB3 (0 K)= -118.195877 CBS-QB3 Energy= -118.191625 + CBS-QB3 Enthalpy= -118.190681 CBS-QB3 Free Energy= -118.221829 + + Test job not archived. + 1\1\GINC-N132\Mixed\CBS-QB3\CBS-QB3\C3H7(2)\ALON\12-Oct-2024\0\\#P opt + =(calcfc,maxcycle=100,maxstep=5,noeigentest,tight,ts) guess=mix cbs-qb + 3 integral=(grid=ultrafine, Acc2E=12) IOp(2/9=2000) scf=(direct,tight) + \\TS2\\0,2\C,0,-1.221116,-0.276266,0.043521\H,0,-1.26661,-0.809286,0.9 + 96637\H,0,-1.268346,-1.019266,-0.757341\H,0,-2.106518,0.361845,-0.0341 + 07\C,0,0.072244,0.565009,-0.05932\H,0,0.04177,1.115833,-1.009733\C,0,1 + .317579,-0.251128,0.010824\H,0,1.579149,-0.922506,-0.799531\H,0,0.0716 + 12,1.318027,0.73494\H,0,1.936704,-0.270336,0.898987\\Version=EM64L-G16 + RevC.01\State=2-A\HF/CbsB3=-117.6714162\E2(CBS)/CbsB3=-0.5417928\CBS-I + nt/CbsB3=0.0174305\OIii/CbsB3=4.6609589\MP2/CbsB4=-118.0649992\MP4(SDQ + )/CbsB4=-118.1120425\MP4(SDQ)/6-31+G(d')=-118.0537485\QCISD(T)/6-31+G( + d')=-118.0666165\CBSQB3=-118.1958771\FreqCoord=-2.3075748063,-0.522067 + 0775,0.0822427707,-2.3935460066,-1.5293288964,1.8833709756,-2.39682657 + 12,-1.9261335881,-1.4311670729,-3.9807420965,0.6837879495,-0.064452888 + 9,0.1365213741,1.0677122679,-0.1120985537,0.0789338602,2.1086187708,-1 + .9081188289,2.4898634575,-0.4745631422,0.0204543956,2.9841591199,-1.74 + 32836883,-1.5108946181,0.1353270672,2.4907100548,1.388835318,3.6598401 + 443,-0.5108610016,1.6988392195\PG=C01 [X(C3H7)]\NImag=1\\0.46855510,-0 + .05763492,0.52539696,0.00648388,0.00347188,0.56166071,-0.04649053,-0.0 + 0198493,0.00567227,0.05040652,-0.00225488,-0.10711401,0.10943863,0.006 + 27274,0.11451235,0.00645634,0.10947237,-0.24853087,-0.00707127,-0.1210 + 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0.00047010,0.00005295,0.00858531,0.00336584,0.01078788,0.00272813,-0.0 + 0205900,0.00163129,0.02064162,-0.02857478,-0.01097078,-0.00965682,0.00 + 327228,-0.01424028,-0.00097546,0.00073922,0.00067639,-0.02181778,0.024 + 52901,0.00032394,0.00051402,-0.00039406,-0.00001570,0.00004448,-0.0000 + 8252,0.00016823,-0.00000424,0.00003241,0.00004094,-0.00006602,-0.00003 + 466,0.00345410,-0.00184621,0.00420289,-0.00003921,0.00005610,0.0005032 + 6,-0.14627574,-0.01249779,-0.24507148,-0.01231944,0.00219202,-0.011754 + 00,-0.00014252,0.00057359,0.00088907,0.15480541,0.01103406,0.25170906\ + \0.00000033,-0.00000075,0.00000035,0.00000010,0.00000030,-0.00000024,0 + .00000009,-0.00000002,0.00000021,-0.00000031,0.00000014,-0.00000006,-0 + .00000044,0.00000051,-0.00000038,-0.00000009,-0.00000034,0.00000022,0. + 00000022,0.00000024,0.00000049,0.00000014,-0.00000021,-0.00000015,-0.0 + 0000002,-0.00000010,-0.00000033,-0.00000002,0.00000021,-0.00000012\\\@ + Job cpu time: 0 days 0 hours 2 minutes 30.9 seconds. + Elapsed time: 0 days 0 hours 0 minutes 11.8 seconds. + File lengths (MBytes): RWF= 611 Int= 0 D2E= 0 Chk= 4 Scr= 1 + Normal termination of Gaussian 16 at Sat Oct 12 10:09:52 2024. diff --git a/arc/testing/composite/C3H7/TS3.log b/arc/testing/composite/C3H7/TS3.log new file mode 100755 index 0000000000..3a0c9b8830 --- /dev/null +++ b/arc/testing/composite/C3H7/TS3.log @@ -0,0 +1,797 @@ + Entering Gaussian System, Link 0=g16 + Initial command: + /usr/local/g16/l1.exe "/gtmp/674016.zeus-master/Gau-3039855.inp" -scrdir="/gtmp/674016.zeus-master/" + Entering Link 1 = /usr/local/g16/l1.exe PID= 3039863. + + Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision C.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. + + ****************************************** + Gaussian 16: EM64L-G16RevC.01 3-Jul-2019 + 12-Oct-2024 + ****************************************** + %chk=check.chk + %mem=25600mb + %NProcShared=16 + Will use up to 16 processors via shared memory. + ---------------------------------------------------------------------- + #P opt=(calcfc,maxcycle=100,maxstep=5,noeigentest,tight,ts) guess=mix + cbs-qb3 integral=(grid=ultrafine, Acc2E=12) IOp(2/9=2000) scf=(direct, + tight) + ---------------------------------------------------------------------- + 1/5=1,6=100,7=10,8=5,10=4,11=1,18=20,26=4,38=1/1,3; + 2/9=2000,12=2,17=6,18=5,40=1/2; + 3/5=4,6=6,7=700,11=2,25=1,27=12,30=1,71=2,74=-5,75=-5,140=1/1,2,3; + 4/13=-1/1; + 5/5=2,32=2,38=5,87=12/2; + 8/6=4,10=90,11=11,87=12/1; + 11/6=1,8=1,9=11,15=111,16=1,87=12/1,2,10; + 10/6=1,13=1,87=12/2; + 6/7=2,8=2,9=2,10=2,28=1,87=12/1; + 7/10=1,25=1,87=12/1,2,3,16; + 1/5=1,6=100,7=10,8=5,10=4,11=1,18=20,26=4/3(2); + 2/9=2000/2; + 99//99; + 2/9=2000/2; + 3/5=4,6=6,7=700,11=2,25=1,27=12,30=1,71=1,74=-5,75=-5/1,2,3; + 4/5=5,16=3,69=1/1; + 5/5=2,32=2,38=5,87=12/2; + 7/87=12/1,2,3,16; + 1/5=1,6=100,7=10,8=5,11=1,18=20,26=4/3(-5); + 2/9=2000/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1,87=12/1; + 99/9=1/99; + Leave Link 1 at Sat Oct 12 10:08:18 2024, MaxMem= 3355443200 cpu: 0.6 elap: 0.0 + (Enter /usr/local/g16/l101.exe) + --- + TS3 + --- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + C -1.27991 -0.19115 -0.02456 + H -1.26951 -1.09659 0.59166 + H -1.5249 -0.5104 -1.04945 + H -2.09617 0.44246 0.33097 + C 0.04064 0.51707 0.02503 + H 0.09181 1.55622 -0.28074 + C 1.31825 -0.25516 -0.03848 + H 1.27932 -1.33653 -0.01811 + H 2.22243 0.22864 -0.38228 + H 0.82314 0.2916 1.03602 + + ITRead= 0 0 0 0 0 0 0 0 0 0 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 1 1 1 12 1 12 1 1 1 + AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 + NucSpn= 0 1 1 1 0 1 0 1 1 1 + AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Sat Oct 12 10:08:18 2024, MaxMem= 3355443200 cpu: 2.2 elap: 0.2 + (Enter /usr/local/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.0953 calculate D2E/DX2 analytically ! + ! R2 R(1,3) 1.1011 calculate D2E/DX2 analytically ! + ! R3 R(1,4) 1.0928 calculate D2E/DX2 analytically ! + ! R4 R(1,5) 1.4993 calculate D2E/DX2 analytically ! + ! R5 R(5,6) 1.0844 calculate D2E/DX2 analytically ! + ! R6 R(5,7) 1.4942 calculate D2E/DX2 analytically ! + ! R7 R(5,10) 1.2982 calculate D2E/DX2 analytically ! + ! R8 R(7,8) 1.0823 calculate D2E/DX2 analytically ! + ! R9 R(7,9) 1.0816 calculate D2E/DX2 analytically ! + ! A1 A(2,1,3) 106.6252 calculate D2E/DX2 analytically ! + ! A2 A(2,1,4) 107.66 calculate D2E/DX2 analytically ! + ! A3 A(2,1,5) 111.3168 calculate D2E/DX2 analytically ! + ! A4 A(3,1,4) 107.7429 calculate D2E/DX2 analytically ! + ! A5 A(3,1,5) 111.3292 calculate D2E/DX2 analytically ! + ! A6 A(4,1,5) 111.9171 calculate D2E/DX2 analytically ! + ! A7 A(1,5,6) 119.0057 calculate D2E/DX2 analytically ! + ! A8 A(1,5,7) 120.502 calculate D2E/DX2 analytically ! + ! A9 A(1,5,10) 118.3346 calculate D2E/DX2 analytically ! + ! A10 A(6,5,7) 116.2897 calculate D2E/DX2 analytically ! + ! A11 A(6,5,10) 110.9516 calculate D2E/DX2 analytically ! + ! A12 A(7,5,10) 55.1061 calculate D2E/DX2 analytically ! + ! A13 A(5,7,8) 119.0015 calculate D2E/DX2 analytically ! + ! A14 A(5,7,9) 119.8109 calculate D2E/DX2 analytically ! + ! A15 A(8,7,9) 118.8812 calculate D2E/DX2 analytically ! + ! D1 D(2,1,5,6) -161.8233 calculate D2E/DX2 analytically ! + ! D2 D(2,1,5,7) 42.0578 calculate D2E/DX2 analytically ! + ! D3 D(2,1,5,10) -22.0511 calculate D2E/DX2 analytically ! + ! D4 D(3,1,5,6) 79.3557 calculate D2E/DX2 analytically ! + ! D5 D(3,1,5,7) -76.7632 calculate D2E/DX2 analytically ! + ! D6 D(3,1,5,10) -140.8721 calculate D2E/DX2 analytically ! + ! D7 D(4,1,5,6) -41.2913 calculate D2E/DX2 analytically ! + ! D8 D(4,1,5,7) 162.5898 calculate D2E/DX2 analytically ! + ! D9 D(4,1,5,10) 98.4809 calculate D2E/DX2 analytically ! + ! D10 D(1,5,7,8) -6.226 calculate D2E/DX2 analytically ! + ! D11 D(1,5,7,9) 156.3433 calculate D2E/DX2 analytically ! + ! D12 D(6,5,7,8) -162.9658 calculate D2E/DX2 analytically ! + ! D13 D(6,5,7,9) -0.3965 calculate D2E/DX2 analytically ! + ! D14 D(10,5,7,8) 98.8875 calculate D2E/DX2 analytically ! + ! D15 D(10,5,7,9) -98.5432 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=5.00D-02 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 100 maximum allowed number of steps= 100. + Search for a saddle point of order 1. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sat Oct 12 10:08:18 2024, MaxMem= 3355443200 cpu: 0.1 elap: 0.0 + (Enter /usr/local/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.279906 -0.191149 -0.024558 + 2 1 0 -1.269506 -1.096592 0.591664 + 3 1 0 -1.524901 -0.510401 -1.049451 + 4 1 0 -2.096169 0.442456 0.330967 + 5 6 0 0.040636 0.517073 0.025027 + 6 1 0 0.091811 1.556222 -0.280735 + 7 6 0 1.318249 -0.255157 -0.038482 + 8 1 0 1.279320 -1.336526 -0.018108 + 9 1 0 2.222434 0.228642 -0.382279 + 10 1 0 0.823138 0.291596 1.036019 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.095292 0.000000 + 3 H 1.101068 1.761279 0.000000 + 4 H 1.092766 1.766353 1.771959 0.000000 + 5 C 1.499289 2.154406 2.158961 2.159885 0.000000 + 6 H 2.236189 3.106716 2.734157 2.530200 1.084408 + 7 C 2.598981 2.793130 3.028318 3.504484 1.494211 + 8 H 2.803849 2.631711 3.099969 3.831521 2.229804 + 9 H 3.545501 3.859852 3.877347 4.382325 2.238154 + 10 H 2.404300 2.550231 3.241245 3.007027 1.298173 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 2.200893 0.000000 + 8 H 3.138016 1.082261 0.000000 + 9 H 2.512436 1.081577 1.863286 0.000000 + 10 H 1.966713 1.303314 1.992503 1.993379 0.000000 + Stoichiometry C3H7(2) + Framework group C1[X(C3H7)] + Deg. of freedom 24 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.279906 -0.191149 -0.024558 + 2 1 0 -1.269506 -1.096592 0.591664 + 3 1 0 -1.524901 -0.510401 -1.049451 + 4 1 0 -2.096169 0.442456 0.330967 + 5 6 0 0.040636 0.517073 0.025027 + 6 1 0 0.091811 1.556222 -0.280735 + 7 6 0 1.318249 -0.255157 -0.038482 + 8 1 0 1.279320 -1.336526 -0.018108 + 9 1 0 2.222434 0.228642 -0.382279 + 10 1 0 0.823138 0.291596 1.036019 + --------------------------------------------------------------------- + Rotational constants (GHZ): 37.7591509 8.5433928 7.5746592 + Leave Link 202 at Sat Oct 12 10:08:18 2024, MaxMem= 3355443200 cpu: 0.1 elap: 0.0 + (Enter /usr/local/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 99 symmetry adapted cartesian basis functions of A symmetry. + There are 96 symmetry adapted basis functions of A symmetry. + 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 76.0979852019 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Sat Oct 12 10:08:18 2024, MaxMem= 3355443200 cpu: 0.4 elap: 0.0 + (Enter /usr/local/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 96 RedAO= T EigKep= 3.07D-03 NBF= 96 + NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. + Leave Link 302 at Sat Oct 12 10:08:18 2024, MaxMem= 3355443200 cpu: 1.0 elap: 0.1 + (Enter /usr/local/g16/l303.exe) + DipDrv: MaxL=1. + + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Sat Oct 12 10:09:08 2024, MaxMem= 3355443200 cpu: 2.4 elap: 0.2 + (Enter /usr/local/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral second derivatives. + Leave Link 701 at Sat Oct 12 10:09:08 2024, MaxMem= 3355443200 cpu: 3.8 elap: 0.3 + (Enter /usr/local/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sat Oct 12 10:09:08 2024, MaxMem= 3355443200 cpu: 0.3 elap: 0.0 + (Enter /usr/local/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Sat Oct 12 10:09:15 2024, MaxMem= 3355443200 cpu: 114.1 elap: 7.2 + (Enter /usr/local/g16/l716.exe) + Dipole =-5.55382940D-02 3.95191045D-02 3.15772827D-02 + Polarizability= 4.64695345D+01-2.21739425D+00 3.54215707D+01 + 6.08835238D-01 6.84999052D-01 3.12645971D+01 + Full mass-weighted force constant matrix: + Low frequencies ----1927.8629 -4.4480 -0.0007 -0.0007 -0.0004 5.7167 + Low frequencies --- 6.9210 205.5667 364.5380 + ****** 1 imaginary frequencies (negative Signs) ****** + Diagonal vibrational polarizability: + 2.4372699 0.8744504 4.9713934 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A A A + Frequencies -- -1927.8629 205.5666 364.5380 + Red. masses -- 1.1386 1.1143 2.1168 + Frc consts -- 2.4933 0.0277 0.1657 + IR Inten -- 54.3683 0.3250 0.8163 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 -0.00 -0.01 0.00 0.01 0.16 -0.06 0.01 + 2 1 0.00 -0.00 0.01 0.21 -0.26 -0.39 0.47 -0.08 -0.03 + 3 1 -0.02 -0.02 -0.00 -0.32 0.45 -0.06 0.25 -0.12 0.00 + 4 1 -0.00 -0.00 -0.00 0.08 -0.17 0.53 -0.04 -0.34 0.05 + 5 6 -0.04 0.01 -0.06 -0.00 -0.01 -0.08 0.00 0.19 -0.00 + 6 1 -0.01 0.03 0.03 -0.00 -0.04 -0.19 0.01 0.17 -0.09 + 7 6 -0.02 0.03 0.07 0.01 -0.00 0.06 -0.17 -0.07 0.00 + 8 1 -0.02 0.02 -0.03 0.02 -0.00 0.20 -0.52 -0.06 -0.16 + 9 1 -0.03 -0.00 -0.03 0.01 -0.04 0.01 0.01 -0.31 0.15 + 10 1 0.85 -0.51 -0.06 -0.02 0.12 -0.03 -0.06 0.00 0.01 + 4 5 6 + A A A + Frequencies -- 368.8066 700.8816 725.1368 + Red. masses -- 1.1933 1.0949 1.2796 + Frc consts -- 0.0956 0.3169 0.3964 + IR Inten -- 2.8892 56.7998 44.2634 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.01 0.01 0.04 -0.01 -0.01 -0.01 -0.00 0.01 0.01 + 2 1 0.05 0.07 0.14 0.09 0.04 0.08 -0.03 -0.03 -0.05 + 3 1 -0.18 -0.09 0.12 -0.15 -0.13 0.06 0.11 0.07 -0.04 + 4 1 0.06 0.07 0.10 0.03 -0.01 0.07 -0.05 -0.02 -0.04 + 5 6 0.00 -0.01 -0.12 -0.01 0.01 -0.07 -0.02 0.02 0.07 + 6 1 -0.01 0.03 0.01 0.00 0.23 0.69 0.00 -0.11 -0.37 + 7 6 0.02 -0.01 0.03 0.02 0.01 -0.05 -0.04 -0.03 -0.13 + 8 1 0.06 -0.02 -0.53 -0.05 0.03 0.53 0.27 -0.02 0.44 + 9 1 0.13 0.21 0.63 0.19 -0.18 0.15 0.16 0.15 0.66 + 10 1 -0.27 -0.25 0.02 -0.09 -0.11 -0.06 0.20 -0.06 -0.07 + 7 8 9 + A A A + Frequencies -- 895.1469 924.5415 1037.4539 + Red. masses -- 2.1196 1.2443 1.3928 + Frc consts -- 1.0007 0.6267 0.8832 + IR Inten -- 6.5833 2.4684 9.4139 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.20 0.08 -0.01 -0.09 0.05 -0.02 0.01 0.04 0.13 + 2 1 0.21 0.10 0.03 0.44 0.08 0.02 -0.17 -0.22 -0.25 + 3 1 0.08 0.03 0.03 0.02 -0.24 0.05 0.63 0.30 -0.11 + 4 1 0.29 0.16 0.05 -0.38 -0.37 0.05 -0.29 -0.12 -0.28 + 5 6 -0.04 -0.14 -0.04 -0.01 0.06 0.01 -0.04 -0.01 -0.11 + 6 1 0.10 -0.09 0.20 0.41 0.05 0.05 -0.19 0.10 0.24 + 7 6 -0.18 0.01 0.01 0.04 -0.08 0.02 0.03 -0.04 0.01 + 8 1 0.37 -0.00 0.19 0.40 -0.09 -0.02 0.12 -0.05 -0.02 + 9 1 -0.48 0.46 -0.11 -0.18 0.22 -0.14 -0.02 0.05 0.02 + 10 1 -0.17 -0.09 0.03 -0.02 -0.04 -0.01 -0.04 0.10 -0.09 + 10 11 12 + A A A + Frequencies -- 1160.4947 1188.5969 1271.1644 + Red. masses -- 1.8470 1.9331 1.1041 + Frc consts -- 1.4656 1.6090 1.0511 + IR Inten -- 0.6433 3.1392 10.1801 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.04 0.16 -0.03 -0.07 0.03 0.05 -0.02 0.02 -0.03 + 2 1 0.54 0.18 0.01 0.08 -0.09 -0.13 0.10 0.04 0.00 + 3 1 0.16 -0.17 0.04 0.22 -0.06 0.00 -0.06 -0.11 0.01 + 4 1 -0.15 -0.16 0.09 -0.28 -0.20 -0.05 -0.01 -0.03 0.06 + 5 6 -0.14 -0.13 0.04 0.14 -0.15 -0.03 0.04 -0.05 0.00 + 6 1 -0.48 -0.18 -0.14 0.63 -0.18 -0.04 -0.13 0.03 0.27 + 7 6 0.09 0.03 -0.01 -0.09 0.16 -0.02 -0.04 -0.02 0.01 + 8 1 -0.24 0.03 -0.03 -0.45 0.18 0.06 -0.05 -0.02 -0.20 + 9 1 0.26 -0.27 0.02 0.08 -0.07 0.13 -0.02 0.10 0.25 + 10 1 -0.05 -0.08 0.01 -0.02 -0.10 0.07 0.45 0.73 -0.13 + 13 14 15 + A A A + Frequencies -- 1364.1131 1418.0527 1427.7295 + Red. masses -- 1.4036 1.3570 1.1552 + Frc consts -- 1.5388 1.6077 1.3874 + IR Inten -- 4.2085 1.4148 6.9885 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.02 -0.05 0.01 -0.14 -0.05 -0.01 0.03 0.03 0.01 + 2 1 0.12 0.04 0.11 0.50 0.08 0.15 -0.14 -0.09 -0.15 + 3 1 0.15 0.23 -0.10 0.47 0.13 -0.18 -0.17 -0.16 0.10 + 4 1 0.22 0.23 -0.02 0.29 0.37 0.16 -0.12 -0.11 -0.07 + 5 6 -0.18 -0.01 0.01 0.08 0.00 -0.01 0.03 -0.01 0.00 + 6 1 0.71 -0.04 0.06 -0.26 0.03 -0.00 -0.08 -0.00 0.00 + 7 6 0.03 0.02 -0.00 -0.05 0.02 0.01 -0.09 0.05 0.01 + 8 1 0.10 0.00 -0.17 0.25 0.00 -0.02 0.63 0.01 -0.18 + 9 1 0.22 -0.28 0.05 0.03 -0.16 -0.03 0.24 -0.58 -0.04 + 10 1 0.06 0.24 -0.12 -0.02 -0.09 0.08 -0.01 0.03 0.10 + 16 17 18 + A A A + Frequencies -- 1484.4551 1493.9174 2196.2585 + Red. masses -- 1.0466 1.0491 1.0657 + Frc consts -- 1.3588 1.3795 3.0288 + IR Inten -- 7.7843 4.0520 1.2639 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.01 0.01 -0.05 0.02 -0.04 0.00 0.00 -0.00 0.00 + 2 1 -0.44 0.27 0.36 0.18 0.27 0.42 -0.01 0.00 0.00 + 3 1 0.33 0.07 -0.12 -0.29 0.60 -0.12 0.01 0.00 -0.01 + 4 1 -0.02 -0.38 0.57 -0.28 -0.20 -0.34 0.01 -0.00 0.01 + 5 6 -0.00 -0.01 -0.02 0.03 -0.02 -0.00 -0.03 0.00 -0.04 + 6 1 0.01 -0.00 0.01 -0.09 -0.02 0.02 0.04 0.03 0.00 + 7 6 -0.01 0.01 0.00 -0.02 0.01 -0.00 0.01 -0.02 -0.04 + 8 1 0.06 0.00 -0.02 0.04 0.01 -0.00 -0.03 -0.03 0.02 + 9 1 0.03 -0.05 0.00 0.01 -0.04 0.01 0.02 0.05 0.00 + 10 1 -0.01 -0.00 -0.01 0.01 -0.00 0.03 0.14 0.13 0.97 + 19 20 21 + A A A + Frequencies -- 2959.4618 3036.6810 3084.1562 + Red. masses -- 1.0574 1.0774 1.0982 + Frc consts -- 5.4567 5.8536 6.1548 + IR Inten -- 67.9178 31.8221 25.5719 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.03 -0.03 -0.06 -0.02 -0.03 0.07 -0.05 0.07 0.01 + 2 1 -0.01 0.16 -0.14 -0.02 0.73 -0.49 -0.00 -0.34 0.25 + 3 1 0.20 0.27 0.89 -0.06 -0.08 -0.23 -0.03 -0.00 -0.08 + 4 1 0.14 -0.12 -0.08 0.30 -0.25 -0.12 0.66 -0.52 -0.30 + 5 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 + 6 1 -0.00 0.00 0.00 -0.00 -0.02 0.01 0.00 0.09 -0.03 + 7 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 + 8 1 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 + 9 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 10 1 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 22 23 24 + A A A + Frequencies -- 3135.8584 3156.6691 3250.6941 + Red. masses -- 1.0490 1.0884 1.1208 + Frc consts -- 6.0779 6.3901 6.9778 + IR Inten -- 8.4013 16.4622 10.9021 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 + 2 1 0.00 0.02 -0.01 0.00 0.05 -0.03 0.00 0.01 -0.01 + 3 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 + 4 1 -0.00 0.00 0.00 -0.06 0.04 0.02 -0.00 0.00 0.00 + 5 6 -0.00 -0.00 -0.00 -0.00 -0.08 0.02 -0.00 -0.01 0.00 + 6 1 0.00 0.06 -0.02 0.05 0.95 -0.27 0.00 0.09 -0.03 + 7 6 0.05 -0.03 -0.02 0.00 0.01 0.00 -0.05 -0.08 0.02 + 8 1 0.04 0.72 -0.03 -0.01 -0.11 0.01 0.02 0.68 -0.01 + 9 1 -0.57 -0.32 0.21 -0.02 -0.01 0.01 0.60 0.32 -0.23 + 10 1 0.01 -0.00 0.03 0.00 -0.01 -0.02 -0.00 -0.00 -0.00 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 6 and mass 12.00000 + Atom 2 has atomic number 1 and mass 1.00783 + Atom 3 has atomic number 1 and mass 1.00783 + Atom 4 has atomic number 1 and mass 1.00783 + Atom 5 has atomic number 6 and mass 12.00000 + Atom 6 has atomic number 1 and mass 1.00783 + Atom 7 has atomic number 6 and mass 12.00000 + Atom 8 has atomic number 1 and mass 1.00783 + Atom 9 has atomic number 1 and mass 1.00783 + Atom 10 has atomic number 1 and mass 1.00783 + Molecular mass: 43.05478 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 47.79613 211.24409 238.26038 + X 0.99995 0.00934 0.00182 + Y -0.00930 0.99972 -0.02179 + Z -0.00202 0.02177 0.99976 + This molecule is an asymmetric top. + Rotational symmetry number 1. + Rotational temperatures (Kelvin) 1.81215 0.41002 0.36353 + Rotational constants (GHZ): 37.75915 8.54339 7.57466 + 1 imaginary frequencies ignored. + Zero-point vibrational energy 220414.2 (Joules/Mol) + 52.68026 (Kcal/Mol) + Warning -- explicit consideration of 3 degrees of freedom as + vibrations may cause significant error + Vibrational temperatures: 295.76 524.49 530.63 1008.41 1043.31 + (Kelvin) 1287.92 1330.21 1492.66 1669.69 1710.13 + 1828.92 1962.65 2040.26 2054.18 2135.80 + 2149.41 3159.93 4258.01 4369.11 4437.41 + 4511.80 4541.74 4677.02 + + Zero-point correction= 0.083951 (Hartree/Particle) + Thermal correction to Energy= 0.088456 + Thermal correction to Enthalpy= 0.089400 + Thermal correction to Gibbs Free Energy= 0.057857 + Sum of electronic and zero-point Energies= -118.360046 + Sum of electronic and thermal Energies= -118.355541 + Sum of electronic and thermal Enthalpies= -118.354597 + Sum of electronic and thermal Free Energies= -118.386140 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 55.507 14.881 66.390 + Electronic 0.000 0.000 1.377 + Translational 0.889 2.981 37.206 + Rotational 0.889 2.981 22.402 + Vibrational 53.730 8.920 5.404 + Vibration 1 0.640 1.832 2.083 + Vibration 2 0.738 1.545 1.103 + Vibration 3 0.741 1.536 1.085 + Q Log10(Q) Ln(Q) + Total Bot 0.244266D-26 -26.612138 -61.276712 + Total V=0 0.100637D+13 12.002760 27.637376 + Vib (Bot) 0.626450D-38 -38.203114 -87.965920 + Vib (Bot) 1 0.967889D+00 -0.014175 -0.032638 + Vib (Bot) 2 0.501276D+00 -0.299923 -0.690598 + Vib (Bot) 3 0.494045D+00 -0.306234 -0.705129 + Vib (V=0) 0.258097D+01 0.411784 0.948167 + Vib (V=0) 1 0.158941D+01 0.201235 0.463361 + Vib (V=0) 2 0.120801D+01 0.082070 0.188974 + Vib (V=0) 3 0.120291D+01 0.080233 0.184742 + Electronic 0.200000D+01 0.301030 0.693147 + Translational 0.111042D+08 7.045486 16.222831 + Rotational 0.175574D+05 4.244460 9.773231 + Beta occ. eigenvalues -- -0.74545 -0.63057 -0.58880 -0.56019 -0.52883 + Beta occ. eigenvalues -- -0.50092 -0.41142 + Beta virt. eigenvalues -- 0.04307 0.05853 0.06100 0.06952 0.08300 + Beta virt. eigenvalues -- 0.09107 0.09400 0.11109 0.14037 0.15476 + Beta virt. eigenvalues -- 0.17183 0.17954 0.18379 0.19083 0.19788 + Beta virt. eigenvalues -- 0.21151 0.21765 0.22461 0.22984 0.25384 + Beta virt. eigenvalues -- 0.29384 0.29924 0.31256 0.31916 0.35244 + Beta virt. eigenvalues -- 0.38178 0.39786 0.44958 0.47486 0.52981 + Beta virt. eigenvalues -- 0.56848 0.57745 0.59684 0.60763 0.67203 + Beta virt. eigenvalues -- 0.69270 0.72475 0.73102 0.74306 0.74803 + Beta virt. eigenvalues -- 0.76660 0.77777 0.79964 0.81135 0.82405 + Beta virt. eigenvalues -- 0.84065 0.86794 0.90588 0.91311 0.95829 + Beta virt. eigenvalues -- 0.97213 1.04237 1.05792 1.11631 1.14222 + Beta virt. eigenvalues -- 1.14475 1.17096 1.18761 1.23705 1.32789 + Beta virt. eigenvalues -- 1.33764 1.35165 1.35553 1.41762 1.42578 + Beta virt. eigenvalues -- 1.45961 1.48477 1.52360 1.54414 1.56331 + Beta virt. eigenvalues -- 1.58231 1.60059 1.62994 1.63544 1.67882 + Beta virt. eigenvalues -- 1.68803 1.70681 1.73589 1.74464 1.76227 + Beta virt. eigenvalues -- 1.80848 1.86573 1.89241 2.03968 2.71545 + Beta virt. eigenvalues -- 2.76453 2.81757 2.84931 2.90670 2.96136 + Beta virt. eigenvalues -- 2.97534 3.02198 3.07045 3.14065 3.19170 + Beta virt. eigenvalues -- 3.21652 3.24797 3.27703 3.30266 3.35657 + Beta virt. eigenvalues -- 3.39657 3.40308 3.44091 3.45214 3.47322 + Beta virt. eigenvalues -- 3.50822 3.54238 3.57383 3.59713 3.63914 + Beta virt. eigenvalues -- 3.66776 3.68420 3.70005 3.73623 3.77547 + Beta virt. eigenvalues -- 3.79875 3.83937 3.89816 3.95111 4.00442 + Beta virt. eigenvalues -- 4.04608 4.06126 4.10758 4.14089 4.21765 + Beta virt. eigenvalues -- 4.24996 4.25872 4.29908 4.33611 4.41161 + Beta virt. eigenvalues -- 4.42863 4.47643 4.50746 4.54677 4.56392 + Beta virt. eigenvalues -- 4.60365 4.63946 4.67885 4.69750 4.71379 + Beta virt. eigenvalues -- 4.73567 4.77838 4.85150 4.92378 4.95164 + Beta virt. eigenvalues -- 5.07119 5.14128 5.32383 5.38522 5.41089 + Beta virt. eigenvalues -- 5.56244 5.69416 5.96898 6.02104 6.07068 + Beta virt. eigenvalues -- 6.10193 6.16581 25.30744 25.42315 25.57152 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.735805 0.439862 0.420240 0.435078 0.170433 -0.023288 + 2 H 0.439862 0.645827 -0.044496 -0.027898 -0.101914 0.005835 + 3 H 0.420240 -0.044496 0.642722 -0.043098 0.008330 -0.001636 + 4 H 0.435078 -0.027898 -0.043098 0.624686 -0.047494 -0.005509 + 5 C 0.170433 -0.101914 0.008330 -0.047494 5.760676 0.358309 + 6 H -0.023288 0.005835 -0.001636 -0.005509 0.358309 0.581039 + 7 C 0.075141 0.032379 -0.027850 0.007701 -0.389211 0.002582 + 8 H -0.006072 -0.007107 0.005735 -0.001075 0.019151 -0.000027 + 9 H 0.006623 -0.000034 0.000211 -0.000341 0.009092 -0.004078 + 10 H 0.000448 0.000241 0.000413 -0.003974 0.183442 -0.007768 + 7 8 9 10 + 1 C 0.075141 -0.006072 0.006623 0.000448 + 2 H 0.032379 -0.007107 -0.000034 0.000241 + 3 H -0.027850 0.005735 0.000211 0.000413 + 4 H 0.007701 -0.001075 -0.000341 -0.003974 + 5 C -0.389211 0.019151 0.009092 0.183442 + 6 H 0.002582 -0.000027 -0.004078 -0.007768 + 7 C 5.737339 0.355554 0.383110 0.136600 + 8 H 0.355554 0.555786 -0.010800 -0.006437 + 9 H 0.383110 -0.010800 0.542963 -0.003327 + 10 H 0.136600 -0.006437 -0.003327 0.587003 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C -0.016155 0.009969 -0.007783 0.013373 -0.124603 0.009608 + 2 H 0.009969 0.034422 -0.014511 0.003738 -0.059552 0.002313 + 3 H -0.007783 -0.014511 0.068397 -0.003134 0.022592 -0.004459 + 4 H 0.013373 0.003738 -0.003134 0.001227 -0.021927 0.001944 + 5 C -0.124603 -0.059552 0.022592 -0.021927 1.603406 -0.058565 + 6 H 0.009608 0.002313 -0.004459 0.001944 -0.058565 -0.027092 + 7 C 0.077079 0.041468 -0.019849 0.003413 -0.876652 0.051850 + 8 H 0.003211 -0.006993 0.004488 -0.000695 0.039654 -0.004685 + 9 H -0.001816 -0.000516 0.000749 -0.000113 0.028828 -0.002503 + 10 H -0.021915 -0.002487 -0.002460 0.003897 0.090671 -0.004470 + 7 8 9 10 + 1 C 0.077079 0.003211 -0.001816 -0.021915 + 2 H 0.041468 -0.006993 -0.000516 -0.002487 + 3 H -0.019849 0.004488 0.000749 -0.002460 + 4 H 0.003413 -0.000695 -0.000113 0.003897 + 5 C -0.876652 0.039654 0.028828 0.090671 + 6 H 0.051850 -0.004685 -0.002503 -0.004470 + 7 C 1.464200 -0.049178 -0.029236 0.038105 + 8 H -0.049178 -0.034330 0.005813 0.000451 + 9 H -0.029236 0.005813 -0.031458 -0.005330 + 10 H 0.038105 0.000451 -0.005330 -0.322183 + Mulliken charges and spin densities: + 1 2 + 1 C -0.254270 -0.059031 + 2 H 0.057304 0.007851 + 3 H 0.039430 0.044031 + 4 H 0.061924 0.001723 + 5 C 0.029185 0.643852 + 6 H 0.094541 -0.036058 + 7 C -0.313345 0.701200 + 8 H 0.095291 -0.042264 + 9 H 0.076581 -0.035583 + 10 H 0.113360 -0.225721 + Sum of Mulliken charges = -0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C -0.095612 -0.005427 + 5 C 0.237087 0.382073 + 7 C -0.141474 0.623354 + Electronic spatial extent (au): = 216.0878 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.2191 Y= 0.1000 Z= -0.0287 Tot= 0.2425 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -21.7181 YY= -20.7321 ZZ= -22.6733 + XY= 0.4289 XZ= -0.3476 YZ= -0.5014 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.0103 YY= 0.9757 ZZ= -0.9654 + XY= 0.4289 XZ= -0.3476 YZ= -0.5014 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -1.6174 YYY= -0.2047 ZZZ= -0.7186 XYY= 0.0743 + XXY= 1.8733 XXZ= -1.7427 XZZ= -1.8283 YZZ= -0.1258 + YYZ= -0.6541 XYZ= 0.0472 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -205.8408 YYYY= -58.9398 ZZZZ= -40.9717 XXXY= 1.6776 + XXXZ= -6.9598 YYYX= -0.6233 YYYZ= -2.8847 ZZZX= 0.5715 + ZZZY= -0.6786 XXYY= -44.2949 XXZZ= -43.9353 YYZZ= -18.5291 + XXYZ= 0.2258 YYXZ= -0.9365 ZZXY= 1.8109 + N-N= 7.609798520186D+01 E-N=-4.251288413832D+02 KE= 1.174780445078D+02 + Leave Link 601 at Sat Oct 12 10:09:53 2024, MaxMem= 3355443200 cpu: 0.5 elap: 0.1 + (Enter /usr/local/g16/l9999.exe) + + Test job not archived. + 1\1\GINC-N132\SP\UMP2-FC\CBSB3\C3H7(2)\ALON\12-Oct-2024\0\\#P Geom=All + Check Guess=TCheck SCRF=Check Test MP2/CBSB3 CBSExtrap=(NMin=10,MinPop + )\\TS3\\0,2\C,0,-1.279906,-0.191149,-0.024558\H,0,-1.269506,-1.096592, + 0.591664\H,0,-1.524901,-0.510401,-1.049451\H,0,-2.096169,0.442456,0.33 + 0967\C,0,0.040636,0.517073,0.025027\H,0,0.091811,1.556222,-0.280735\C, + 0,1.318249,-0.255157,-0.038482\H,0,1.27932,-1.336526,-0.018108\H,0,2.2 + 22434,0.228642,-0.382279\H,0,0.823138,0.291596,1.036019\\Version=EM64L + -G16RevC.01\State=2-A\HF=-117.5891906\MP2=-118.0992595\E2(CBS)=-0.5604 + 659\CBS-Int=-0.5425426\OIii=4.6253949\PUHF=-117.5960489\PMP2-0=-118.10 + 42483\S2=0.793481\S2-1=0.769579\S2A=0.750607\RMSD=6.995e-09\PG=C01 [X( + C3H7)]\\@ + + + THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY + CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE + Diagonal vibrational polarizability: + 0.0000000 0.0000000 0.0000000 + 1 imaginary frequencies ignored. + + Complete Basis Set (CBS) Extrapolation: + M. R. Nyden and G. A. Petersson, JCP 75, 1843 (1981) + G. A. Petersson and M. A. Al-Laham, JCP 94, 6081 (1991) + G. A. Petersson, T. Tensfeldt, and J. A. Montgomery, JCP 94, 6091 (1991) + J. A. Montgomery, J. W. Ochterski, and G. A. Petersson, JCP 101, 5900 (1994) + + Temperature= 298.150000 Pressure= 1.000000 + E(ZPE)= 0.083112 E(Thermal)= 0.087643 + E(SCF)= -117.589191 DE(MP2)= -0.510069 + DE(CBS)= -0.050397 DE(MP34)= -0.044213 + DE(CCSD)= -0.015260 DE(Int)= 0.017923 + DE(Empirical)= -0.027196 + CBS-QB3 (0 K)= -118.135290 CBS-QB3 Energy= -118.130759 + CBS-QB3 Enthalpy= -118.129815 CBS-QB3 Free Energy= -118.161402 + + Test job not archived. + 1\1\GINC-N132\Mixed\CBS-QB3\CBS-QB3\C3H7(2)\ALON\12-Oct-2024\0\\#P opt + =(calcfc,maxcycle=100,maxstep=5,noeigentest,tight,ts) guess=mix cbs-qb + 3 integral=(grid=ultrafine, Acc2E=12) IOp(2/9=2000) scf=(direct,tight) + \\TS3\\0,2\C,0,-1.279906,-0.191149,-0.024558\H,0,-1.269506,-1.096592,0 + .591664\H,0,-1.524901,-0.510401,-1.049451\H,0,-2.096169,0.442456,0.330 + 967\C,0,0.040636,0.517073,0.025027\H,0,0.091811,1.556222,-0.280735\C,0 + ,1.318249,-0.255157,-0.038482\H,0,1.27932,-1.336526,-0.018108\H,0,2.22 + 2434,0.228642,-0.382279\H,0,0.823138,0.291596,1.036019\\Version=EM64L- + G16RevC.01\State=2-A\HF/CbsB3=-117.5891906\E2(CBS)/CbsB3=-0.5604659\CB + S-Int/CbsB3=0.0179233\OIii/CbsB3=4.6253949\MP2/CbsB4=-117.9976202\MP4( + SDQ)/CbsB4=-118.0418334\MP4(SDQ)/6-31+G(d')=-117.9821878\QCISD(T)/6-31 + +G(d')=-117.9974474\CBSQB3=-118.13529\FreqCoord=-2.4186718052,-0.36121 + 9259,-0.0464078942,-2.3990186535,-2.0722585504,1.1180829178,-2.8816452 + 571,-0.9645181037,-1.9831749712,-3.9611853208,0.8361206622,0.625436986 + 3,0.0767909108,0.9771263564,0.0472941757,0.1734976452,2.940833369,-0.5 + 305122636,2.491129574,-0.4821768488,-0.0727204407,2.4175644257,-2.5256 + 680984,-0.0342191607,4.1997915899,0.4320707606,-0.7224026132,1.5555053 + 827,0.551036579,1.9577921698\PG=C01 [X(C3H7)]\NImag=1\\0.50187642,-0.0 + 4413302,0.53351428,-0.01756466,-0.01077750,0.51055426,-0.04746996,0.00 + 611937,-0.00250218,0.05093324,0.00630472,-0.21706587,0.11905640,-0.002 + 00421,0.23882723,-0.00238049,0.12029623,-0.12646082,0.00466326,-0.1313 + 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39330,0.00024812,0.00027059,-0.05437965,-0.00646137,-0.05772599,0.0026 + 0405,0.00172207,0.01435829,-0.02296220,0.00085606,0.04800982,-0.001794 + 06,-0.00152260,-0.01373226,0.00002572,0.00170282,0.00757135,0.07734908 + ,0.00484544,0.00047983,-0.00184348,0.00244997,-0.00039974,-0.00016761, + 0.00071686,0.00054096,0.00043407,0.00136815,0.00010069,-0.00000122,0.0 + 0086958,-0.04471978,0.01275557,-0.09592109,0.00211061,-0.00121678,-0.0 + 0078294,0.02032693,-0.02416856,-0.08057986,-0.00201032,0.00201177,0.00 + 393470,-0.00217439,0.00122849,-0.00061841,0.02574522,0.01096774,0.1685 + 6304\\-0.00000034,-0.00000015,0.00000021,0.00000030,-0.00000019,0.0000 + 0037,0.00000004,-0.00000051,0.00000036,0.00000010,-0.00000042,0.000000 + 12,-0.00000028,0.00000019,-0.00000011,-0.00000028,-0.00000006,-0.00000 + 031,0.00000050,-0.00000041,-0.00000042,0.00000026,0.00000068,0.0000000 + 7,-0.00000016,0.00000032,-0.00000032,-0.00000015,0.00000055,0.00000004 + \\\@ + Job cpu time: 0 days 0 hours 2 minutes 21.7 seconds. + Elapsed time: 0 days 0 hours 0 minutes 10.7 seconds. + File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 4 Scr= 1 + Normal termination of Gaussian 16 at Sat Oct 12 10:09:53 2024. diff --git a/arc/testing/composite/C3H7/TS4.log b/arc/testing/composite/C3H7/TS4.log new file mode 100755 index 0000000000..a3e6b460e9 --- /dev/null +++ b/arc/testing/composite/C3H7/TS4.log @@ -0,0 +1,925 @@ + Entering Gaussian System, Link 0=g16 + Initial command: + /usr/local/g16/l1.exe "/gtmp/674017.zeus-master/Gau-3039849.inp" -scrdir="/gtmp/674017.zeus-master/" + Entering Link 1 = /usr/local/g16/l1.exe PID= 3039859. + + Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision C.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. + + ****************************************** + Gaussian 16: EM64L-G16RevC.01 3-Jul-2019 + 12-Oct-2024 + ****************************************** + %chk=check.chk + %mem=25600mb + %NProcShared=16 + Will use up to 16 processors via shared memory. + ---------------------------------------------------------------------- + #P opt=(calcfc,maxcycle=100,maxstep=5,noeigentest,tight,ts) guess=mix + cbs-qb3 integral=(grid=ultrafine, Acc2E=12) IOp(2/9=2000) scf=(direct, + tight) + ---------------------------------------------------------------------- + 1/5=1,6=100,7=10,8=5,10=4,11=1,18=20,26=4,38=1/1,3; + 2/9=2000,12=2,17=6,18=5,40=1/2; + 3/5=4,6=6,7=700,11=2,25=1,27=12,30=1,71=2,74=-5,75=-5,140=1/1,2,3; + 4/13=-1/1; + 5/5=2,32=2,38=5,87=12/2; + 8/6=4,10=90,11=11,87=12/1; + 11/6=1,8=1,9=11,15=111,16=1,87=12/1,2,10; + 10/6=1,13=1,87=12/2; + 6/7=2,8=2,9=2,10=2,28=1,87=12/1; + 7/10=1,25=1,87=12/1,2,3,16; + 1/5=1,6=100,7=10,8=5,10=4,11=1,18=20,26=4/3(2); + 2/9=2000/2; + 99//99; + 2/9=2000/2; + 3/5=4,6=6,7=700,11=2,25=1,27=12,30=1,71=1,74=-5,75=-5/1,2,3; + 4/5=5,16=3,69=1/1; + 5/5=2,32=2,38=5,87=12/2; + 7/87=12/1,2,3,16; + 1/5=1,6=100,7=10,8=5,11=1,18=20,26=4/3(-5); + 2/9=2000/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1,87=12/1; + 99/9=1/99; + Leave Link 1 at Sat Oct 12 10:08:18 2024, MaxMem= 3355443200 cpu: 1.0 elap: 0.1 + (Enter /usr/local/g16/l101.exe) + --- + TS4 + --- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + C -0.6008 -0.90713 0.20421 + H -1.5642 -0.75482 -0.29508 + H -0.72162 -0.65974 1.2615 + H -0.37375 -1.97628 0.12676 + C 0.47488 -0.07985 -0.43597 + H 0.65533 -0.26916 -1.49295 + C 1.2037 0.84419 0.18227 + H -7.49261 2.03773 -0.19919 + H 1.06208 1.06998 1.23525 + H 1.96808 1.40903 -0.33936 + + Add virtual bond connecting atoms H8 and H2 Dist= 1.24D+01. + ITRead= 0 0 0 0 0 0 0 0 0 0 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 1 1 1 12 1 12 1 1 1 + AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 + NucSpn= 0 1 1 1 0 1 0 1 1 1 + AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Sat Oct 12 10:08:18 2024, MaxMem= 3355443200 cpu: 2.7 elap: 0.2 + (Enter /usr/local/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.0957 calculate D2E/DX2 analytically ! + ! R2 R(1,3) 1.0925 calculate D2E/DX2 analytically ! + ! R3 R(1,4) 1.0957 calculate D2E/DX2 analytically ! + ! R4 R(1,5) 1.5004 calculate D2E/DX2 analytically ! + ! R5 R(2,8) 6.5539 calculate D2E/DX2 analytically ! + ! R6 R(5,6) 1.0889 calculate D2E/DX2 analytically ! + ! R7 R(5,7) 1.3294 calculate D2E/DX2 analytically ! + ! R8 R(7,9) 1.0862 calculate D2E/DX2 analytically ! + ! R9 R(7,10) 1.0842 calculate D2E/DX2 analytically ! + ! A1 A(2,1,3) 108.1952 calculate D2E/DX2 analytically ! + ! A2 A(2,1,4) 106.5947 calculate D2E/DX2 analytically ! + ! A3 A(2,1,5) 111.0555 calculate D2E/DX2 analytically ! + ! A4 A(3,1,4) 108.1957 calculate D2E/DX2 analytically ! + ! A5 A(3,1,5) 111.5511 calculate D2E/DX2 analytically ! + ! A6 A(4,1,5) 111.0557 calculate D2E/DX2 analytically ! + ! A7 A(1,2,8) 147.9816 calculate D2E/DX2 analytically ! + ! A8 A(1,5,6) 115.9203 calculate D2E/DX2 analytically ! + ! A9 A(1,5,7) 125.3007 calculate D2E/DX2 analytically ! + ! A10 A(6,5,7) 118.779 calculate D2E/DX2 analytically ! + ! A11 A(5,7,9) 121.5909 calculate D2E/DX2 analytically ! + ! A12 A(5,7,10) 121.6629 calculate D2E/DX2 analytically ! + ! A13 A(9,7,10) 116.7462 calculate D2E/DX2 analytically ! + ! D1 D(3,1,2,8) 19.2812 calculate D2E/DX2 analytically ! + ! D2 D(4,1,2,8) 135.445 calculate D2E/DX2 analytically ! + ! D3 D(5,1,2,8) -103.4614 calculate D2E/DX2 analytically ! + ! D4 D(2,1,5,6) -59.223 calculate D2E/DX2 analytically ! + ! D5 D(2,1,5,7) 120.7761 calculate D2E/DX2 analytically ! + ! D6 D(3,1,5,6) 179.994 calculate D2E/DX2 analytically ! + ! D7 D(3,1,5,7) -0.0068 calculate D2E/DX2 analytically ! + ! D8 D(4,1,5,6) 59.2103 calculate D2E/DX2 analytically ! + ! D9 D(4,1,5,7) -120.7906 calculate D2E/DX2 analytically ! + ! D10 D(1,5,7,9) 0.0003 calculate D2E/DX2 analytically ! + ! D11 D(1,5,7,10) -179.9991 calculate D2E/DX2 analytically ! + ! D12 D(6,5,7,9) 179.9995 calculate D2E/DX2 analytically ! + ! D13 D(6,5,7,10) 0.0 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=5.00D-02 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 100 maximum allowed number of steps= 100. + Search for a saddle point of order 1. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sat Oct 12 10:08:18 2024, MaxMem= 3355443200 cpu: 0.1 elap: 0.0 + (Enter /usr/local/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.600797 -0.907129 0.204213 + 2 1 0 -1.564196 -0.754824 -0.295077 + 3 1 0 -0.721622 -0.659741 1.261501 + 4 1 0 -0.373752 -1.976276 0.126756 + 5 6 0 0.474876 -0.079846 -0.435967 + 6 1 0 0.655329 -0.269160 -1.492946 + 7 6 0 1.203702 0.844185 0.182265 + 8 1 0 -7.492613 2.037728 -0.199188 + 9 1 0 1.062083 1.069983 1.235245 + 10 1 0 1.968084 1.409029 -0.339360 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.095730 0.000000 + 3 H 1.092546 1.772542 0.000000 + 4 H 1.095730 1.756999 1.772547 0.000000 + 5 C 1.500433 2.152501 2.156220 2.152504 0.000000 + 6 H 2.205721 2.568472 3.104114 2.568402 1.088856 + 7 C 2.514717 3.232019 2.670846 3.232096 1.329373 + 8 H 7.505468 6.553905 7.433456 8.179037 8.247488 + 9 H 2.781577 3.545299 2.484801 3.545429 2.111840 + 10 H 3.501315 4.142611 3.751944 4.142674 2.110865 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 2.084846 0.000000 + 8 H 8.566475 8.786122 0.000000 + 9 H 3.066232 1.086189 8.727941 0.000000 + 10 H 2.422892 1.084168 9.482600 1.848018 0.000000 + Stoichiometry C3H7(2) + Framework group C1[X(C3H7)] + Deg. of freedom 24 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.600797 -0.907129 0.204213 + 2 1 0 -1.564196 -0.754824 -0.295077 + 3 1 0 -0.721622 -0.659741 1.261501 + 4 1 0 -0.373752 -1.976276 0.126756 + 5 6 0 0.474876 -0.079846 -0.435967 + 6 1 0 0.655329 -0.269160 -1.492946 + 7 6 0 1.203702 0.844185 0.182265 + 8 1 0 -7.492613 2.037728 -0.199188 + 9 1 0 1.062083 1.069983 1.235245 + 10 1 0 1.968084 1.409029 -0.339360 + --------------------------------------------------------------------- + Rotational constants (GHZ): 13.2153523 5.1097903 4.2289587 + Leave Link 202 at Sat Oct 12 10:08:18 2024, MaxMem= 3355443200 cpu: 0.0 elap: 0.0 + (Enter /usr/local/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 99 symmetry adapted cartesian basis functions of A symmetry. + There are 96 symmetry adapted basis functions of A symmetry. + 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 72.2963915019 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Sat Oct 12 10:08:18 2024, MaxMem= 3355443200 cpu: 0.2 elap: 0.0 + (Enter /usr/local/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 + NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 98 98 98 98 98 MxSgAt= 10 MxSgA2= 10. + Leave Link 302 at Sat Oct 12 10:08:18 2024, MaxMem= 3355443200 cpu: 1.0 elap: 0.1 + (Enter /usr/local/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sat Oct 12 10:08:18 2024, MaxMem= 3355443200 cpu: 0.1 elap: 0.0 + (Enter /usr/local/g16/l401.exe) + ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Sat Oct 12 10:09:05 2024, MaxMem= 3355443200 cpu: 2.4 elap: 0.2 + (Enter /usr/local/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral second derivatives. + Leave Link 701 at Sat Oct 12 10:09:05 2024, MaxMem= 3355443200 cpu: 3.8 elap: 0.3 + (Enter /usr/local/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sat Oct 12 10:09:05 2024, MaxMem= 3355443200 cpu: 0.1 elap: 0.0 + (Enter /usr/local/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Sat Oct 12 10:09:11 2024, MaxMem= 3355443200 cpu: 92.4 elap: 5.8 + (Enter /usr/local/g16/l716.exe) + Dipole =-1.00849369D-01-1.07531907D-01-2.62538270D-02 + Polarizability= 3.53105994D+01 1.16410032D+01 3.66004306D+01 + 9.08514188D-01 4.45807538D+00 3.39779639D+01 + Full mass-weighted force constant matrix: + Low frequencies --- -10.9422 -0.4874 -0.0007 0.0004 0.0005 1.0519 + Low frequencies --- 3.4096 6.5858 7.3391 + ****** 1 imaginary frequencies (negative Signs) ****** + Diagonal vibrational polarizability: + 32.7822308 30.0711000 1.3251554 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A A A + Frequencies -- -9.6101 3.3167 5.1747 + Red. masses -- 1.3544 1.0375 1.5301 + Frc consts -- 0.0001 0.0000 0.0000 + IR Inten -- 0.0302 0.0013 0.0479 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.03 0.01 -0.06 -0.01 -0.01 0.00 0.11 -0.14 0.02 + 2 1 0.09 -0.11 -0.32 -0.01 -0.03 0.01 0.07 -0.24 0.07 + 3 1 -0.29 0.22 -0.14 -0.00 -0.02 0.00 0.12 -0.18 0.03 + 4 1 0.02 0.00 0.21 0.01 -0.01 -0.00 0.23 -0.11 -0.02 + 5 6 0.10 -0.09 0.02 -0.03 0.01 -0.00 -0.02 0.01 -0.00 + 6 1 0.36 -0.29 0.11 -0.03 0.02 -0.00 -0.04 0.06 -0.02 + 7 6 -0.07 0.06 0.01 -0.04 0.02 -0.00 -0.10 0.08 -0.01 + 8 1 0.03 0.13 0.47 0.98 -0.15 0.01 0.01 0.82 -0.11 + 9 1 -0.32 0.26 -0.07 -0.03 0.01 -0.00 -0.08 0.03 0.00 + 10 1 0.04 -0.03 0.08 -0.05 0.03 -0.01 -0.19 0.18 -0.03 + 4 5 6 + A A A + Frequencies -- 204.7635 425.7989 590.7681 + Red. masses -- 1.1606 1.9514 1.1965 + Frc consts -- 0.0287 0.2084 0.2460 + IR Inten -- 0.4667 1.0086 12.9891 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.01 0.01 -0.00 -0.09 -0.11 -0.05 -0.00 0.01 -0.00 + 2 1 -0.09 0.48 0.29 0.02 -0.08 -0.26 0.12 0.23 -0.18 + 3 1 0.32 -0.33 0.11 -0.36 -0.36 -0.03 -0.15 0.16 -0.05 + 4 1 -0.35 -0.03 -0.45 0.01 -0.07 -0.26 -0.28 -0.06 0.13 + 5 6 0.07 -0.07 0.02 -0.03 0.03 0.19 0.09 -0.09 0.03 + 6 1 0.16 -0.17 0.06 -0.06 0.01 0.18 -0.24 0.25 -0.09 + 7 6 -0.05 0.05 -0.02 0.12 0.09 -0.06 -0.02 0.02 -0.01 + 8 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 + 9 1 -0.16 0.16 -0.06 0.40 0.37 -0.08 0.29 -0.29 0.10 + 10 1 -0.03 0.03 -0.01 0.04 -0.10 -0.39 -0.44 0.45 -0.16 + 7 8 9 + A A A + Frequencies -- 923.8481 940.6733 948.7840 + Red. masses -- 2.4752 1.3261 1.1504 + Frc consts -- 1.2447 0.6914 0.6101 + IR Inten -- 2.7377 45.6535 3.9472 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.20 0.17 -0.07 -0.01 0.01 -0.00 -0.02 -0.05 -0.07 + 2 1 0.30 0.18 -0.25 -0.03 -0.04 0.02 -0.20 -0.04 0.27 + 3 1 0.06 0.03 -0.06 0.02 -0.02 0.01 0.37 0.32 -0.11 + 4 1 0.27 0.20 -0.26 0.05 0.02 -0.01 -0.14 -0.10 0.29 + 5 6 -0.11 -0.06 0.11 -0.03 0.03 -0.01 0.00 0.00 -0.01 + 6 1 -0.12 -0.07 0.12 -0.02 0.02 -0.01 0.29 0.28 -0.01 + 7 6 -0.13 -0.12 0.03 0.11 -0.11 0.04 -0.02 0.00 0.07 + 8 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 + 9 1 0.18 0.18 -0.01 -0.47 0.49 -0.17 0.31 0.32 0.04 + 10 1 -0.25 -0.39 -0.43 -0.47 0.48 -0.17 -0.11 -0.21 -0.30 + 10 11 12 + A A A + Frequencies -- 1029.0550 1070.7563 1189.2272 + Red. masses -- 1.0519 1.5480 1.8093 + Frc consts -- 0.6563 1.0457 1.5076 + IR Inten -- 12.2987 1.7249 0.4373 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.03 -0.03 0.01 -0.10 0.10 -0.04 0.03 -0.02 -0.15 + 2 1 0.12 0.16 -0.10 -0.30 -0.46 0.20 -0.11 0.08 0.17 + 3 1 -0.05 0.05 -0.02 0.21 -0.22 0.08 0.45 0.37 -0.19 + 4 1 -0.19 -0.08 0.08 0.52 0.23 -0.12 0.01 -0.04 0.22 + 5 6 0.03 -0.03 0.01 0.11 -0.11 0.04 -0.09 -0.03 0.17 + 6 1 -0.48 0.49 -0.17 -0.28 0.29 -0.10 -0.29 -0.22 0.17 + 7 6 -0.01 0.01 -0.00 -0.02 0.02 -0.01 0.06 0.04 -0.07 + 8 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 9 1 -0.32 0.33 -0.11 -0.01 0.01 -0.00 -0.25 -0.26 -0.04 + 10 1 0.28 -0.28 0.10 -0.01 0.01 -0.01 0.15 0.24 0.29 + 13 14 15 + A A A + Frequencies -- 1327.6602 1408.9816 1448.7804 + Red. masses -- 1.2391 1.2122 1.2052 + Frc consts -- 1.2868 1.4179 1.4905 + IR Inten -- 0.0964 2.1404 0.7982 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.01 0.00 0.03 -0.09 -0.07 0.06 0.05 0.05 0.01 + 2 1 0.04 0.04 -0.03 0.21 0.38 -0.36 0.01 -0.32 -0.05 + 3 1 -0.03 -0.02 0.03 0.36 0.35 -0.00 -0.01 -0.01 0.01 + 4 1 0.05 0.02 -0.03 0.49 0.10 -0.26 -0.28 -0.02 -0.15 + 5 6 -0.01 0.02 0.08 -0.01 -0.02 -0.02 -0.08 -0.08 -0.00 + 6 1 0.61 0.62 0.09 0.05 0.04 -0.03 0.20 0.19 -0.00 + 7 6 -0.01 -0.05 -0.10 -0.00 -0.00 0.00 -0.01 -0.02 -0.03 + 8 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 9 1 -0.30 -0.32 -0.09 0.15 0.15 -0.00 0.39 0.36 -0.04 + 10 1 -0.01 -0.02 -0.05 0.04 0.10 0.16 0.15 0.33 0.54 + 16 17 18 + A A A + Frequencies -- 1481.1032 1495.0473 1713.0687 + Red. masses -- 1.0444 1.0570 4.4852 + Frc consts -- 1.3498 1.3920 7.7550 + IR Inten -- 8.1241 14.8492 13.3240 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.04 -0.04 0.01 0.01 -0.01 -0.05 -0.04 -0.04 -0.00 + 2 1 -0.20 0.04 0.45 -0.07 0.50 0.28 -0.06 -0.17 0.01 + 3 1 -0.48 0.50 -0.17 -0.32 -0.31 0.00 0.14 0.13 -0.02 + 4 1 0.13 0.04 -0.47 0.38 0.05 0.44 -0.17 -0.06 -0.02 + 5 6 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.26 0.30 0.14 + 6 1 -0.03 0.03 -0.01 0.06 0.05 -0.01 -0.30 -0.23 0.18 + 7 6 -0.00 0.00 -0.00 -0.02 -0.03 -0.02 -0.21 -0.26 -0.16 + 8 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 + 9 1 -0.01 0.01 -0.00 0.17 0.16 -0.03 0.33 0.24 -0.24 + 10 1 0.00 -0.00 0.00 0.04 0.11 0.21 -0.10 0.04 0.41 + 19 20 21 + A A A + Frequencies -- 3012.2049 3055.8234 3091.0339 + Red. masses -- 1.0367 1.0992 1.0983 + Frc consts -- 5.5420 6.0476 6.1828 + IR Inten -- 26.0299 25.4996 10.9160 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.04 -0.03 0.01 0.06 -0.06 0.02 -0.01 -0.03 -0.08 + 2 1 0.55 -0.10 0.29 -0.62 0.09 -0.33 0.25 -0.05 0.12 + 3 1 0.04 -0.11 -0.42 0.01 -0.01 0.01 -0.09 0.20 0.83 + 4 1 -0.15 0.62 0.05 -0.14 0.69 0.06 -0.07 0.27 0.00 + 5 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 + 6 1 0.00 -0.01 -0.02 -0.00 0.00 -0.00 0.05 -0.06 -0.30 + 7 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 + 8 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 + 9 1 -0.00 0.00 0.01 0.00 -0.00 0.00 0.01 -0.00 -0.03 + 10 1 0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.03 -0.02 0.03 + 22 23 24 + A A A + Frequencies -- 3119.2612 3126.4325 3206.9895 + Red. masses -- 1.0708 1.0807 1.1149 + Frc consts -- 6.1385 6.2237 6.7556 + IR Inten -- 35.2409 5.0038 22.3840 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.01 -0.02 0.00 0.01 0.01 -0.00 -0.00 -0.00 + 2 1 0.07 -0.01 0.03 -0.06 0.01 -0.03 0.01 -0.00 0.00 + 3 1 -0.03 0.05 0.23 0.01 -0.03 -0.13 -0.00 0.00 0.02 + 4 1 -0.02 0.08 0.00 0.01 -0.06 -0.00 -0.00 0.01 0.00 + 5 6 0.01 -0.01 -0.06 -0.00 0.02 0.05 0.00 -0.00 -0.01 + 6 1 -0.12 0.12 0.69 0.10 -0.11 -0.59 -0.02 0.02 0.13 + 7 6 -0.02 -0.03 -0.02 -0.02 -0.03 -0.04 0.05 0.03 -0.08 + 8 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 + 9 1 -0.06 0.09 0.44 -0.09 0.13 0.65 -0.07 0.13 0.57 + 10 1 0.33 0.24 -0.23 0.28 0.20 -0.20 -0.56 -0.42 0.38 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 6 and mass 12.00000 + Atom 2 has atomic number 1 and mass 1.00783 + Atom 3 has atomic number 1 and mass 1.00783 + Atom 4 has atomic number 1 and mass 1.00783 + Atom 5 has atomic number 6 and mass 12.00000 + Atom 6 has atomic number 1 and mass 1.00783 + Atom 7 has atomic number 6 and mass 12.00000 + Atom 8 has atomic number 1 and mass 1.00783 + Atom 9 has atomic number 1 and mass 1.00783 + Atom 10 has atomic number 1 and mass 1.00783 + Molecular mass: 43.05478 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 136.58294 355.74959 429.34745 + X 0.98842 -0.15155 0.00811 + Y 0.15158 0.98844 -0.00392 + Z -0.00742 0.00510 0.99996 + This molecule is an asymmetric top. + Rotational symmetry number 1. + Rotational temperatures (Kelvin) 0.63415 0.24347 0.20173 + Rotational constants (GHZ): 13.21352 5.07307 4.20345 + 1 imaginary frequencies ignored. + Zero-point vibrational energy 208261.2 (Joules/Mol) + 49.77562 (Kcal/Mol) + Warning -- explicit consideration of 5 degrees of freedom as + vibrations may cause significant error + Vibrational temperatures: 4.77 7.45 294.61 612.63 849.98 + (Kelvin) 1329.21 1353.42 1365.09 1480.58 1540.58 + 1711.03 1910.21 2027.21 2084.47 2130.98 + 2151.04 2464.72 4333.89 4396.65 4447.31 + 4487.92 4498.24 4614.14 + + Zero-point correction= 0.079323 (Hartree/Particle) + Thermal correction to Energy= 0.085282 + Thermal correction to Enthalpy= 0.086226 + Thermal correction to Gibbs Free Energy= 0.045019 + Sum of electronic and zero-point Energies= -118.366884 + Sum of electronic and thermal Energies= -118.360924 + Sum of electronic and thermal Enthalpies= -118.359980 + Sum of electronic and thermal Free Energies= -118.401187 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 53.515 16.970 86.727 + Electronic 0.000 0.000 1.377 + Translational 0.889 2.981 37.206 + Rotational 0.889 2.981 24.548 + Vibrational 51.738 11.008 23.595 + Vibration 1 0.592 1.987 10.204 + Vibration 2 0.593 1.987 9.320 + Vibration 3 0.640 1.833 2.090 + Vibration 4 0.788 1.414 0.872 + Vibration 5 0.948 1.051 0.466 + Q Log10(Q) Ln(Q) + Total Bot 0.196132D-20 -20.707451 -47.680667 + Total V=0 0.600253D+16 15.778334 36.330957 + Vib (Bot) 0.170810D-32 -32.767487 -75.449927 + Vib (Bot) 1 0.624779D+02 1.795727 4.134814 + Vib (Bot) 2 0.400443D+02 1.602541 3.689987 + Vib (Bot) 3 0.971990D+00 -0.012338 -0.028409 + Vib (Bot) 4 0.410541D+00 -0.386643 -0.890279 + Vib (Bot) 5 0.255152D+00 -0.593202 -1.365897 + Vib (V=0) 0.522755D+04 3.718298 8.561697 + Vib (V=0) 1 0.629799D+02 1.799202 4.142816 + Vib (V=0) 2 0.405475D+02 1.607964 3.702473 + Vib (V=0) 3 0.159305D+01 0.202230 0.465652 + Vib (V=0) 4 0.114695D+01 0.059544 0.137106 + Vib (V=0) 5 0.106134D+01 0.025854 0.059532 + Electronic 0.200000D+01 0.301030 0.693147 + Translational 0.111042D+08 7.045486 16.222831 + Rotational 0.517036D+05 4.713520 10.853282 + + TS4 + IR Spectrum + + 3 3333 3 1 111 1 1 1 1 1 + 2 1100 0 7 444 4 3 1 0 0 999 5 4 2 + 0 2195 1 1 984 0 2 8 7 2 442 9 2 0 + 7 6916 2 3 519 9 8 9 1 9 914 1 6 5 53 + + X XXXX X X XXX X X X X X XXX X X X + X XXXX X X XX X XX X + X XXX X X XX X X X + X XXX X X XX X X X + X XXX X X X X X X + X X X X X X X X + X X X X X X + X X X X X + X X X X X + X X X X X + X X X X + X X + X X + X X + X X + X + X + X + X + X + + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000000009 -0.000000009 -0.000000153 + 2 1 0.000000030 0.000000024 -0.000000150 + 3 1 -0.000000105 -0.000000157 -0.000000110 + 4 1 -0.000000014 -0.000000029 -0.000000289 + 5 6 0.000000097 0.000000132 0.000000005 + 6 1 0.000000063 0.000000216 0.000000012 + 7 6 -0.000000015 -0.000000046 0.000000167 + 8 1 -0.000000003 0.000000007 0.000000002 + 9 1 -0.000000051 -0.000000187 0.000000208 + 10 1 0.000000007 0.000000048 0.000000308 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000000308 RMS 0.000000125 + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.501925D+00 + 2 -0.161399D-01 0.517392D+00 + 3 0.148926D-01 0.266596D-01 0.559144D+00 + 4 -0.239285D+00 0.346581D-01 -0.103314D+00 0.263492D+00 + 5 0.338751D-01 -0.476211D-01 0.172494D-01 -0.346295D-01 0.530738D-01 + 6 -0.101073D+00 0.179696D-01 -0.102953D+00 0.112769D+00 -0.209705D-01 + 7 -0.501956D-01 0.561222D-02 0.240639D-01 0.420604D-02 -0.774164D-02 + 8 0.628636D-02 -0.623608D-01 -0.609236D-01 -0.917112D-03 0.279475D-03 + 9 0.260121D-01 -0.590335D-01 -0.291389D+00 0.162303D-02 -0.346327D-02 + 10 -0.544607D-01 0.539820D-01 0.575690D-02 -0.677430D-02 0.285866D-01 + 11 0.556583D-01 -0.285996D+00 -0.195991D-01 0.220590D-02 -0.522595D-02 + 12 0.610422D-02 -0.178063D-01 -0.494082D-01 -0.353920D-02 0.154444D-01 + 13 -0.146716D+00 -0.554768D-01 0.488445D-01 -0.213130D-01 -0.196063D-01 + 14 -0.571396D-01 -0.116623D+00 0.320350D-01 -0.201009D-04 0.741728D-03 + 15 0.440295D-01 0.273590D-01 -0.116749D+00 -0.113002D-01 -0.105152D-01 + 16 -0.165900D-02 0.360901D-02 0.220631D-01 0.622957D-03 0.775589D-03 + 17 -0.357938D-02 0.487262D-02 0.169886D-01 -0.160525D-03 0.425785D-03 + 18 0.126584D-02 -0.320707D-02 -0.103582D-01 0.651876D-03 0.130220D-03 + 19 -0.130881D-01 -0.234661D-01 -0.940262D-02 -0.114801D-02 -0.138793D-02 + 20 -0.174464D-01 -0.119559D-01 -0.793907D-02 -0.223729D-03 -0.709477D-03 + 21 0.801500D-02 0.897498D-02 0.111776D-01 0.318845D-02 0.197240D-02 + 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 25 -0.280915D-02 0.433058D-02 -0.285655D-02 -0.590411D-03 -0.661454D-03 + 26 0.517370D-02 -0.312925D-02 0.377620D-03 0.728403D-03 0.740112D-03 + 27 -0.415993D-03 0.274984D-02 0.837642D-03 -0.219517D-03 -0.210229D-03 + 28 0.628829D-02 -0.710905D-02 -0.480794D-04 0.790192D-03 0.789376D-03 + 29 -0.668809D-02 0.542047D-02 -0.484823D-02 -0.164168D-02 -0.170435D-02 + 30 0.116978D-02 -0.366613D-02 -0.301802D-03 0.140687D-03 0.362803D-03 + 6 7 8 9 10 + 6 0.106932D+00 + 7 -0.270477D-01 0.520688D-01 + 8 0.564701D-02 -0.371973D-02 0.639423D-01 + 9 -0.131686D-01 -0.301472D-01 0.647674D-01 0.317375D+00 + 10 0.256591D-02 -0.177273D-02 0.209870D-02 -0.134463D-03 0.613088D-01 + 11 -0.229785D-03 0.149214D-02 -0.599476D-02 -0.559255D-03 -0.574332D-01 + 12 0.582366D-03 0.702174D-02 -0.305596D-01 -0.913281D-03 -0.643834D-02 + 13 0.131350D-01 -0.311317D-02 -0.157444D-02 0.180331D-02 0.422950D-02 + 14 -0.403324D-02 0.645473D-02 0.430927D-02 -0.320207D-02 -0.276474D-01 + 15 0.856357D-02 0.250483D-01 0.193671D-01 -0.151893D-01 -0.341201D-02 + 16 -0.760668D-03 -0.234326D-02 -0.340500D-02 0.194230D-02 0.540910D-03 + 17 -0.385164D-03 -0.342527D-02 -0.976921D-03 0.143002D-02 0.101785D-02 + 18 0.261969D-03 0.188476D-02 0.137364D-02 0.534193D-03 -0.816514D-04 + 19 0.827102D-03 0.906134D-03 0.840114D-03 -0.151819D-02 -0.187303D-02 + 20 0.110712D-02 0.148670D-02 0.690674D-03 -0.729046D-03 -0.841412D-03 + 21 -0.466839D-03 0.346448D-03 0.108210D-02 0.165666D-02 0.221063D-02 + 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 25 0.326917D-04 0.856295D-04 0.950610D-04 0.565846D-03 0.677730D-03 + 26 0.207902D-03 -0.392597D-03 0.597584D-04 0.722232D-03 -0.710963D-03 + 27 0.141768D-03 -0.841182D-03 -0.644711D-03 0.685689D-03 0.222526D-03 + 28 -0.448072D-03 0.158206D-03 0.296040D-03 -0.146689D-03 -0.187610D-02 + 29 0.686974D-03 0.233446D-03 0.510223D-04 0.674385D-04 0.947800D-03 + 30 0.107090D-03 -0.329058D-03 -0.109301D-03 0.409181D-03 -0.689513D-03 + 11 12 13 14 15 + 11 0.314499D+00 + 12 0.195961D-01 0.476949D-01 + 13 -0.292793D-04 -0.460636D-02 0.441870D+00 + 14 -0.180642D-01 0.137674D-01 0.287054D+00 0.490025D+00 + 15 -0.231460D-02 0.182384D-02 0.965277D-02 0.178035D+00 0.637666D+00 + 16 -0.450847D-03 -0.211028D-03 -0.570168D-01 0.120505D-02 0.474527D-01 + 17 0.563275D-03 -0.563111D-03 0.177899D-03 -0.567015D-01 -0.448614D-01 + 18 0.418425D-03 0.207986D-03 0.444796D-01 -0.477483D-01 -0.304483D+00 + 19 -0.888091D-03 0.107895D-02 -0.215434D+00 -0.196487D+00 -0.105253D+00 + 20 0.182016D-03 0.362999D-03 -0.196393D+00 -0.295380D+00 -0.156469D+00 + 21 0.289058D-02 -0.633617D-03 -0.104974D+00 -0.156198D+00 -0.207533D+00 + 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 25 0.738106D-03 0.141471D-03 0.654763D-02 -0.520434D-02 -0.168644D-01 + 26 -0.564395D-03 0.498896D-04 0.210108D-02 -0.635218D-04 -0.231682D-01 + 27 0.298420D-03 0.177426D-03 0.426724D-02 -0.264631D-02 -0.137391D-01 + 28 -0.129301D-02 0.448556D-03 -0.905415D-02 -0.821494D-02 0.106462D-01 + 29 0.600334D-03 -0.291732D-03 -0.162533D-01 -0.824437D-02 0.125668D-01 + 30 -0.500872D-03 0.468611D-03 -0.126019D-01 -0.100095D-01 0.963911D-02 + 16 17 18 19 20 + 16 0.519619D-01 + 17 0.755794D-02 0.520633D-01 + 18 -0.509447D-01 0.540352D-01 0.325513D+00 + 19 0.694536D-02 0.187572D-02 0.435035D-02 0.459385D+00 + 20 -0.590823D-02 -0.117627D-03 -0.272225D-02 0.332942D+00 0.481750D+00 + 21 -0.181702D-01 -0.245928D-01 -0.135381D-01 -0.325703D-01 0.154696D+00 + 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 25 0.397629D-02 -0.758357D-02 0.109172D-03 -0.522452D-01 -0.214480D-02 + 26 -0.761065D-02 0.317855D-02 -0.363071D-02 -0.320493D-02 -0.566645D-01 + 27 0.309333D-04 -0.370661D-02 0.101405D-02 0.395696D-01 -0.570623D-01 + 28 -0.302836D-02 0.411934D-02 -0.171528D-02 -0.183449D+00 -0.111471D+00 + 29 0.422714D-02 -0.330748D-02 0.135084D-02 -0.110223D+00 -0.117795D+00 + 30 -0.140251D-02 0.165524D-02 0.847680D-03 0.102918D+00 0.687555D-01 + 21 22 23 24 25 + 21 0.643984D+00 + 22 0.000000D+00 0.000000D+00 + 23 0.000000D+00 0.000000D+00 0.000000D+00 + 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 25 0.426399D-01 0.000000D+00 0.000000D+00 0.000000D+00 0.444713D-01 + 26 -0.540821D-01 0.000000D+00 0.000000D+00 0.000000D+00 0.581865D-02 + 27 -0.311102D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.425636D-01 + 28 0.993142D-01 0.000000D+00 0.000000D+00 0.000000D+00 -0.113810D-03 + 29 0.652572D-01 0.000000D+00 0.000000D+00 0.000000D+00 0.461176D-02 + 30 -0.123545D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.187955D-01 + 26 27 28 29 30 + 26 0.515073D-01 + 27 0.651864D-01 0.331486D+00 + 28 -0.190270D-02 -0.500368D-04 0.190285D+00 + 29 0.493596D-02 -0.396451D-02 0.124786D+00 0.120044D+00 + 30 0.143370D-01 -0.950089D-02 -0.108001D+00 -0.708247D-01 0.121876D+00 + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Force constants in internal coordinates: + 1 2 3 4 5 + 1 0.328405D+00 + 2 0.273250D-02 0.336162D+00 + 3 0.396152D-02 0.273283D-02 0.328406D+00 + 4 0.798589D-02 0.501948D-02 0.798651D-02 0.302997D+00 + 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 6 0.573548D-03 -0.643285D-03 0.573306D-03 0.609908D-02 0.000000D+00 + 7 -0.931001D-03 0.876734D-03 -0.931199D-03 0.163826D-01 0.000000D+00 + 8 -0.888516D-04 0.674491D-03 -0.891904D-04 0.389285D-03 0.000000D+00 + 9 0.253084D-03 -0.234405D-03 0.253147D-03 -0.560095D-03 0.000000D+00 + 10 0.504707D-02 0.481520D-02 -0.168596D-02 -0.121020D-01 0.000000D+00 + 11 0.587074D-02 -0.157442D-02 0.534890D-02 -0.148865D-01 0.000000D+00 + 12 0.287297D-02 -0.530338D-02 -0.579821D-02 0.117468D-01 -0.121299D-05 + 13 -0.199506D-02 0.380589D-02 0.356304D-02 -0.788999D-02 0.000000D+00 + 14 -0.529391D-02 0.174490D-02 -0.296099D-02 0.107095D-01 0.000000D+00 + 15 -0.586762D-02 -0.323248D-02 0.202549D-02 0.103156D-01 0.000000D+00 + 4 H -0.001280 0.000000 -0.000036 -0.000573 + 5 C 0.644978 0.000002 -0.042494 -0.009319 + 6 H -0.050396 -0.000000 0.004148 -0.005751 + 7 C 4.950164 -0.000002 0.418271 0.406083 + 8 H -0.000002 0.999923 0.000000 -0.000000 + 9 H 0.418271 0.000000 0.564399 -0.028157 + 10 H 0.406083 -0.000000 -0.028157 0.557970 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.000019 -0.000028 0.000001 -0.000002 0.000006 0.000003 + 2 H -0.000028 0.000048 -0.000003 0.000005 -0.000016 -0.000006 + 3 H 0.000001 -0.000003 0.000000 -0.000000 0.000001 0.000000 + 4 H -0.000002 0.000005 -0.000000 0.000000 -0.000002 -0.000000 + 5 C 0.000006 -0.000016 0.000001 -0.000002 0.000011 0.000003 + 6 H 0.000003 -0.000006 0.000000 -0.000000 0.000003 0.000002 + 7 C -0.000000 0.000006 -0.000001 -0.000000 -0.000006 -0.000002 + 8 H -0.000010 0.000052 -0.000001 0.000000 -0.000002 -0.000001 + 9 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 + 10 H 0.000000 -0.000001 0.000000 -0.000000 0.000001 0.000000 + 7 8 9 10 + 1 C -0.000000 -0.000010 0.000000 0.000000 + 2 H 0.000006 0.000052 -0.000001 -0.000001 + 3 H -0.000001 -0.000001 0.000000 0.000000 + 4 H -0.000000 0.000000 0.000000 -0.000000 + 5 C -0.000006 -0.000002 0.000000 0.000001 + 6 H -0.000002 -0.000001 0.000000 0.000000 + 7 C 0.000005 0.000000 -0.000000 -0.000001 + 8 H 0.000000 0.999922 -0.000000 -0.000000 + 9 H -0.000000 -0.000000 -0.000000 0.000000 + 10 H -0.000001 -0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.202201 -0.000012 + 2 H 0.043438 0.000056 + 3 H 0.068089 -0.000001 + 4 H 0.044118 -0.000000 + 5 C 0.178346 -0.000003 + 6 H 0.115385 -0.000001 + 7 C -0.409243 0.000001 + 8 H 0.000044 0.999961 + 9 H 0.086461 -0.000000 + 10 H 0.075563 -0.000000 + Sum of Mulliken charges = -0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C -0.046513 1.000003 + 5 C 0.293731 -0.000004 + 7 C -0.247218 0.000001 + Electronic spatial extent (au): = 427.9172 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.2839 Y= -0.2943 Z= -0.0521 Tot= 0.4122 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -22.3165 YY= -22.0394 ZZ= -20.6084 + XY= 1.3272 XZ= -0.3864 YZ= 0.7185 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.6617 YY= -0.3846 ZZ= 1.0463 + XY= 1.3272 XZ= -0.3864 YZ= 0.7185 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 8.5366 YYY= -5.6187 ZZZ= 0.5429 XYY= 4.9656 + XXY= 1.7098 XXZ= -1.3195 XZZ= 4.2235 YZZ= -0.8454 + YYZ= 0.4881 XYZ= 0.0072 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -591.2017 YYYY= -143.8224 ZZZZ= -52.5889 XXXY= 28.7398 + XXXZ= -3.9676 YYYX= 24.6071 YYYZ= 1.4865 ZZZX= -3.6633 + ZZZY= 2.9616 XXYY= -120.0430 XXZZ= -107.3071 YYZZ= -34.0384 + XXYZ= -0.4731 YYXZ= -1.1292 ZZXY= 8.6211 + N-N= 7.228787008693D+01 E-N=-4.175935920999D+02 KE= 1.174702939928D+02 + Leave Link 601 at Sat Oct 12 10:09:47 2024, MaxMem= 3355443200 cpu: 0.3 elap: 0.0 + (Enter /usr/local/g16/l9999.exe) + + Test job not archived. + 1\1\GINC-N132\SP\UMP2-FC\CBSB3\C3H7(2)\ALON\12-Oct-2024\0\\#P Geom=All + Check Guess=TCheck SCRF=Check Test MP2/CBSB3 CBSExtrap=(NMin=10,MinPop + )\\TS4\\0,2\C,0,-0.5977897246,-0.9063538715,0.203970199\H,0,-1.5606454 + 782,-0.7524141663,-0.2958663988\H,0,-0.7187362834,-0.6585406922,1.2611 + 448009\H,0,-0.3726263467,-1.9759219189,0.1268433078\C,0,0.4797113607,- + 0.0811323105,-0.4357949552\H,0,0.6603913882,-0.2709786629,-1.492640520 + 3\C,0,1.2098669496,0.8417090361,0.182646074\H,0,-7.5327092118,2.044538 + 8551,-0.1996859457\H,0,1.068088986,1.0679685995,1.2355053508\H,0,1.975 + 5423603,1.4050741318,-0.3386799125\\Version=EM64L-G16RevC.01\State=2-A + \HF=-117.6132683\MP2=-118.1127167\E2(CBS)=-0.5476341\CBS-Int=-0.530004 + 9\OIii=4.5603542\PUHF=-117.6132683\PMP2-0=-118.1127167\S2=0.75\S2-1=0. + 75\S2A=0.75\RMSD=8.461e-09\PG=C01 [X(C3H7)]\\@ + + + DIATOMIC MOLECULES ARE PECULIAR BECAUSE THEY ONLY HAVE TWO ENDS, + AND THESE ENDS ARE VERY CLOSE TOGETHER. + KLAUS RUEDENBERG, REV.MOD.PHYS. PG 176, 32, (1960) + Diagonal vibrational polarizability: + 0.0000000 0.0000000 0.0000000 + 1 imaginary frequencies ignored. + + Complete Basis Set (CBS) Extrapolation: + M. R. Nyden and G. A. Petersson, JCP 75, 1843 (1981) + G. A. Petersson and M. A. Al-Laham, JCP 94, 6081 (1991) + G. A. Petersson, T. Tensfeldt, and J. A. Montgomery, JCP 94, 6091 (1991) + J. A. Montgomery, J. W. Ochterski, and G. A. Petersson, JCP 101, 5900 (1994) + + Temperature= 298.150000 Pressure= 1.000000 + E(ZPE)= 0.078529 E(Thermal)= 0.084510 + E(SCF)= -117.613268 DE(MP2)= -0.499448 + DE(CBS)= -0.048186 DE(MP34)= -0.039657 + DE(CCSD)= -0.015252 DE(Int)= 0.017629 + DE(Empirical)= -0.026404 + CBS-QB3 (0 K)= -118.146057 CBS-QB3 Energy= -118.140077 + CBS-QB3 Enthalpy= -118.139132 CBS-QB3 Free Energy= -118.180392 + + Test job not archived. + 1\1\GINC-N132\Mixed\CBS-QB3\CBS-QB3\C3H7(2)\ALON\12-Oct-2024\0\\#P opt + =(calcfc,maxcycle=100,maxstep=5,noeigentest,tight,ts) guess=mix cbs-qb + 3 integral=(grid=ultrafine, Acc2E=12) IOp(2/9=2000) scf=(direct,tight) + \\TS4\\0,2\C,0,-0.5977897246,-0.9063538715,0.203970199\H,0,-1.56064547 + 82,-0.7524141663,-0.2958663988\H,0,-0.7187362834,-0.6585406922,1.26114 + 48009\H,0,-0.3726263467,-1.9759219189,0.1268433078\C,0,0.4797113607,-0 + .0811323105,-0.4357949552\H,0,0.6603913882,-0.2709786629,-1.4926405203 + \C,0,1.2098669496,0.8417090361,0.182646074\H,0,-7.5327092118,2.0445388 + 551,-0.1996859457\H,0,1.068088986,1.0679685995,1.2355053508\H,0,1.9755 + 423603,1.4050741318,-0.3386799125\\Version=EM64L-G16RevC.01\State=2-A\ + HF/CbsB3=-117.6132683\E2(CBS)/CbsB3=-0.5476341\CBS-Int/CbsB3=0.0176293 + \OIii/CbsB3=4.5603542\MP2/CbsB4=-118.0107871\MP4(SDQ)/CbsB4=-118.05044 + 43\MP4(SDQ)/6-31+G(d')=-118.0008436\QCISD(T)/6-31+G(d')=-118.0160954\C + BSQB3=-118.1460574\FreqCoord=-1.1296588596,-1.7127605892,0.3854478137, + -2.9491925313,-1.4218567066,-0.5591064632,-1.3582147314,-1.2444615501, + 2.3832182772,-0.7041617421,-3.7339512703,0.2396991125,0.9065230906,-0. + 1533178467,-0.8235331118,1.2479588587,-0.5120754586,-2.8206817859,2.28 + 63171819,1.5905995549,0.3451510575,-14.2347573863,3.8636184871,-0.3773 + 517482,2.0183956602,2.0181681626,2.3347667385,3.7332340084,2.655205293 + 8,-0.6400122786\PG=C01 [X(C3H7)]\NImag=1\\0.50192507,-0.01613994,0.517 + 39207,0.01489261,0.02665956,0.55914441,-0.23928502,0.03465810,-0.10331 + 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192,-0.01000951,0.00963911,-0.00140251,0.00165524,0.00084768,0.1029177 + 5,0.06875554,-0.12354485,0.,0.,0.,0.01879554,0.01433698,-0.00950089,-0 + .10800077,-0.07082473,0.12187587\\0.,0.,0.00000015,-0.00000003,-0.0000 + 0002,0.00000015,0.00000010,0.00000016,0.00000011,0.00000001,0.00000003 + ,0.00000029,-0.00000010,-0.00000013,0.,-0.00000006,-0.00000022,-0.0000 + 0001,0.00000002,0.00000005,-0.00000017,0.,0.,0.,0.00000005,0.00000019, + -0.00000021,0.,-0.00000005,-0.00000031\\\@ + Job cpu time: 0 days 0 hours 2 minutes 24.4 seconds. + Elapsed time: 0 days 0 hours 0 minutes 10.9 seconds. + File lengths (MBytes): RWF= 578 Int= 0 D2E= 0 Chk= 4 Scr= 1 + Normal termination of Gaussian 16 at Sat Oct 12 10:09:47 2024. diff --git a/arc/testing/composite/C3H7/TS5.log b/arc/testing/composite/C3H7/TS5.log new file mode 100755 index 0000000000..7f9efe9080 --- /dev/null +++ b/arc/testing/composite/C3H7/TS5.log @@ -0,0 +1,1256 @@ + Entering Gaussian System, Link 0=g16 + Initial command: + /usr/local/g16/l1.exe "/gtmp/674018.zeus-master/Gau-3039851.inp" -scrdir="/gtmp/674018.zeus-master/" + Entering Link 1 = /usr/local/g16/l1.exe PID= 3039862. + + Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision C.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. + + ****************************************** + Gaussian 16: EM64L-G16RevC.01 3-Jul-2019 + 12-Oct-2024 + ****************************************** + %chk=check.chk + %mem=25600mb + %NProcShared=16 + Will use up to 16 processors via shared memory. + ---------------------------------------------------------------------- + #P opt=(calcfc,maxcycle=100,maxstep=5,noeigentest,tight,ts) guess=mix + cbs-qb3 integral=(grid=ultrafine, Acc2E=12) IOp(2/9=2000) scf=(direct, + tight) + ---------------------------------------------------------------------- + 1/5=1,6=100,7=10,8=5,10=4,11=1,18=20,26=4,38=1/1,3; + 2/9=2000,12=2,17=6,18=5,40=1/2; + 3/5=4,6=6,7=700,11=2,25=1,27=12,30=1,71=2,74=-5,75=-5,140=1/1,2,3; + 4/13=-1/1; + 5/5=2,32=2,38=5,87=12/2; + 8/6=4,10=90,11=11,87=12/1; + 11/6=1,8=1,9=11,15=111,16=1,87=12/1,2,10; + 10/6=1,13=1,87=12/2; + 6/7=2,8=2,9=2,10=2,28=1,87=12/1; + 7/10=1,25=1,87=12/1,2,3,16; + 1/5=1,6=100,7=10,8=5,10=4,11=1,18=20,26=4/3(2); + 2/9=2000/2; + 99//99; + 2/9=2000/2; + 3/5=4,6=6,7=700,11=2,25=1,27=12,30=1,71=1,74=-5,75=-5/1,2,3; + 4/5=5,16=3,69=1/1; + 5/5=2,32=2,38=5,87=12/2; + 7/87=12/1,2,3,16; + 1/5=1,6=100,7=10,8=5,11=1,18=20,26=4/3(-5); + 2/9=2000/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1,87=12/1; + 99/9=1/99; + Leave Link 1 at Sat Oct 12 10:08:18 2024, MaxMem= 3355443200 cpu: 0.6 elap: 0.0 + (Enter /usr/local/g16/l101.exe) + --- + TS5 + --- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + C -1.106 -0.33174 0. + H -1.66846 -0.48046 0.91842 + H -1.66847 -0.48045 -0.91841 + H 0. 1.36712 0.88405 + C 0. 0.72782 0. + H 0. 1.36712 -0.88405 + C 1.106 -0.33174 0. + H 0. -1.19851 -0.00001 + H 1.66847 -0.48045 -0.91841 + H 1.66846 -0.48046 0.91842 + + Add virtual bond connecting atoms H8 and C1 Dist= 2.66D+00. + Add virtual bond connecting atoms H8 and C7 Dist= 2.66D+00. + ITRead= 0 0 0 0 0 0 0 0 0 0 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 1 1 1 12 1 12 1 1 1 + AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 + NucSpn= 0 1 1 1 0 1 0 1 1 1 + AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Sat Oct 12 10:08:18 2024, MaxMem= 3355443200 cpu: 1.8 elap: 0.1 + (Enter /usr/local/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.0872 calculate D2E/DX2 analytically ! + ! R2 R(1,3) 1.0872 calculate D2E/DX2 analytically ! + ! R3 R(1,5) 1.5316 calculate D2E/DX2 analytically ! + ! R4 R(1,8) 1.4052 calculate D2E/DX2 analytically ! + ! R5 R(4,5) 1.091 calculate D2E/DX2 analytically ! + ! R6 R(5,6) 1.091 calculate D2E/DX2 analytically ! + ! R7 R(5,7) 1.5316 calculate D2E/DX2 analytically ! + ! R8 R(7,8) 1.4052 calculate D2E/DX2 analytically ! + ! R9 R(7,9) 1.0872 calculate D2E/DX2 analytically ! + ! R10 R(7,10) 1.0872 calculate D2E/DX2 analytically ! + ! A1 A(2,1,3) 115.2939 calculate D2E/DX2 analytically ! + ! A2 A(2,1,5) 117.9185 calculate D2E/DX2 analytically ! + ! A3 A(2,1,8) 108.8339 calculate D2E/DX2 analytically ! + ! A4 A(3,1,5) 117.9186 calculate D2E/DX2 analytically ! + ! A5 A(3,1,8) 108.834 calculate D2E/DX2 analytically ! + ! A6 A(5,1,8) 81.8571 calculate D2E/DX2 analytically ! + ! A7 A(1,5,4) 113.9146 calculate D2E/DX2 analytically ! + ! A8 A(1,5,6) 113.9145 calculate D2E/DX2 analytically ! + ! A9 A(1,5,7) 92.4575 calculate D2E/DX2 analytically ! + ! A10 A(4,5,6) 108.2546 calculate D2E/DX2 analytically ! + ! A11 A(4,5,7) 113.9146 calculate D2E/DX2 analytically ! + ! A12 A(6,5,7) 113.9145 calculate D2E/DX2 analytically ! + ! A13 A(5,7,8) 81.8571 calculate D2E/DX2 analytically ! + ! A14 A(5,7,9) 117.9186 calculate D2E/DX2 analytically ! + ! A15 A(5,7,10) 117.9185 calculate D2E/DX2 analytically ! + ! A16 A(8,7,9) 108.834 calculate D2E/DX2 analytically ! + ! A17 A(8,7,10) 108.8339 calculate D2E/DX2 analytically ! + ! A18 A(9,7,10) 115.2939 calculate D2E/DX2 analytically ! + ! A19 A(1,8,7) 103.8282 calculate D2E/DX2 analytically ! + ! D1 D(2,1,5,4) -10.521 calculate D2E/DX2 analytically ! + ! D2 D(2,1,5,6) -135.3743 calculate D2E/DX2 analytically ! + ! D3 D(2,1,5,7) 107.0524 calculate D2E/DX2 analytically ! + ! D4 D(3,1,5,4) 135.3737 calculate D2E/DX2 analytically ! + ! D5 D(3,1,5,6) 10.5204 calculate D2E/DX2 analytically ! + ! D6 D(3,1,5,7) -107.0529 calculate D2E/DX2 analytically ! + ! D7 D(8,1,5,4) -117.5736 calculate D2E/DX2 analytically ! + ! D8 D(8,1,5,6) 117.5731 calculate D2E/DX2 analytically ! + ! D9 D(8,1,5,7) -0.0002 calculate D2E/DX2 analytically ! + ! D10 D(2,1,8,7) -116.8036 calculate D2E/DX2 analytically ! + ! D11 D(3,1,8,7) 116.804 calculate D2E/DX2 analytically ! + ! D12 D(5,1,8,7) 0.0002 calculate D2E/DX2 analytically ! + ! D13 D(1,5,7,8) 0.0002 calculate D2E/DX2 analytically ! + ! D14 D(1,5,7,9) 107.0529 calculate D2E/DX2 analytically ! + ! D15 D(1,5,7,10) -107.0524 calculate D2E/DX2 analytically ! + ! D16 D(4,5,7,8) 117.5736 calculate D2E/DX2 analytically ! + ! D17 D(4,5,7,9) -135.3737 calculate D2E/DX2 analytically ! + ! D18 D(4,5,7,10) 10.521 calculate D2E/DX2 analytically ! + ! D19 D(6,5,7,8) -117.5731 calculate D2E/DX2 analytically ! + ! D20 D(6,5,7,9) -10.5204 calculate D2E/DX2 analytically ! + ! D21 D(6,5,7,10) 135.3743 calculate D2E/DX2 analytically ! + ! D22 D(5,7,8,1) -0.0002 calculate D2E/DX2 analytically ! + ! D23 D(9,7,8,1) -116.804 calculate D2E/DX2 analytically ! + ! D24 D(10,7,8,1) 116.8036 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=5.00D-02 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 100 maximum allowed number of steps= 100. + Search for a saddle point of order 1. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sat Oct 12 10:08:18 2024, MaxMem= 3355443200 cpu: 0.1 elap: 0.0 + (Enter /usr/local/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.106004 -0.331736 0.000000 + 2 1 0 -1.668461 -0.480455 0.918415 + 3 1 0 -1.668467 -0.480448 -0.918413 + 4 1 0 0.000000 1.367121 0.884049 + 5 6 0 0.000000 0.727818 0.000001 + 6 1 0 0.000000 1.367121 -0.884048 + 7 6 0 1.106004 -0.331736 0.000000 + 8 1 0 0.000000 -1.198514 -0.000005 + 9 1 0 1.668467 -0.480448 -0.918413 + 10 1 0 1.668461 -0.480455 0.918415 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.087180 0.000000 + 3 H 1.087181 1.836828 0.000000 + 4 H 2.211539 2.489675 3.073461 0.000000 + 5 C 1.531633 2.255476 2.255476 1.090985 0.000000 + 6 H 2.211538 3.073463 2.489674 1.768097 1.090986 + 7 C 2.212008 2.926305 2.926309 2.211539 1.531633 + 8 H 1.405186 2.035403 2.035405 2.713675 1.926332 + 9 H 2.926309 3.809071 3.336934 3.073461 2.255476 + 10 H 2.926305 3.336922 3.809071 2.489675 2.255476 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 2.211538 0.000000 + 8 H 2.713672 1.405186 0.000000 + 9 H 2.489674 1.087181 2.035405 0.000000 + 10 H 3.073463 1.087180 2.035403 1.836828 0.000000 + Stoichiometry C3H7(2) + Framework group CS[SG(CH3),X(C2H4)] + Deg. of freedom 14 + Full point group CS NOp 2 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 -0.331736 1.106004 + 2 1 0 0.918415 -0.480454 1.668461 + 3 1 0 -0.918413 -0.480449 1.668467 + 4 1 0 0.884047 1.367122 0.000000 + 5 6 0 0.000000 0.727818 0.000000 + 6 1 0 -0.884050 1.367120 0.000000 + 7 6 0 0.000000 -0.331736 -1.106004 + 8 1 0 -0.000004 -1.198514 0.000000 + 9 1 0 -0.918413 -0.480449 -1.668467 + 10 1 0 0.918415 -0.480454 -1.668461 + --------------------------------------------------------------------- + Rotational constants (GHZ): 25.1237731 11.0936381 9.0699728 + Leave Link 202 at Sat Oct 12 10:08:18 2024, MaxMem= 3355443200 cpu: 0.0 elap: 0.0 + (Enter /usr/local/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 60 symmetry adapted cartesian basis functions of A' symmetry. + There are 39 symmetry adapted cartesian basis functions of A" symmetry. + There are 58 symmetry adapted basis functions of A' symmetry. + There are 38 symmetry adapted basis functions of A" symmetry. + 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 77.3107837219 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 10 NActive= 10 NUniq= 7 SFac= 2.04D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Sat Oct 12 10:08:18 2024, MaxMem= 3355443200 cpu: 0.3 elap: 0.0 + (Enter /usr/local/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + XX= 1.4144 YY= -1.2120 ZZ= -0.2024 + XY= -0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 3.2776 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.5915 XXZ= -0.0000 XZZ= -0.0000 YZZ= -1.0248 + YYZ= -0.0000 XYZ= -0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -42.9605 YYYY= -81.8478 ZZZZ= -158.4170 XXXY= -0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -19.7204 XXZZ= -29.0158 YYZZ= -40.9444 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 + N-N= 7.731078372193D+01 E-N=-4.284262896717D+02 KE= 1.178443783073D+02 + Symmetry A' KE= 7.710355429111D+01 + Symmetry A" KE= 4.074082401619D+01 + Symmetry A' SP=-1.734013662367D-15 + Symmetry A" SP= 1.000000000000D+00 + Exact polarizability: 33.594 -0.000 34.068 0.000 0.000 49.481 + Approx polarizability: 45.875 -0.000 45.477 0.000 0.000 66.635 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.24471 275.10441 98.16409 91.76495 + 2 H(1) -0.00260 -11.63068 -4.15011 -3.87958 + 3 H(1) -0.00260 -11.63032 -4.14999 -3.87946 + 4 H(1) 0.00049 2.19634 0.78371 0.73262 + 5 C(13) -0.02138 -24.03439 -8.57607 -8.01701 + 6 H(1) 0.00049 2.19634 0.78371 0.73262 + 7 C(13) 0.24471 275.10441 98.16409 91.76495 + 8 H(1) -0.03546 -158.52206 -56.56461 -52.87727 + 9 H(1) -0.00260 -11.63032 -4.14999 -3.87946 + 10 H(1) -0.00260 -11.63068 -4.15011 -3.87958 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.338106 0.091258 0.246849 + 2 Atom 0.021114 -0.023090 0.001976 + 3 Atom 0.021114 -0.023090 0.001976 + 4 Atom -0.007571 0.008672 -0.001101 + 5 Atom -0.015487 0.024006 -0.008519 + 6 Atom -0.007571 0.008672 -0.001101 + 7 Atom -0.338106 0.091258 0.246849 + 8 Atom -0.100517 -0.029540 0.130057 + 9 Atom 0.021114 -0.023090 0.001976 + 10 Atom 0.021114 -0.023090 0.001976 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000003 0.000003 0.483735 + 2 Atom -0.012481 0.034266 0.012845 + 3 Atom 0.012481 -0.034266 0.012845 + 4 Atom 0.007704 -0.000000 0.000000 + 5 Atom 0.000000 -0.000000 -0.000000 + 6 Atom -0.007704 0.000000 0.000000 + 7 Atom 0.000003 -0.000003 -0.483735 + 8 Atom 0.000000 0.000000 0.000000 + 9 Atom 0.012481 0.034266 -0.012845 + 10 Atom -0.012481 -0.034266 -0.012845 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.3381 -45.371 -16.189 -15.134 1.0000 -0.0000 -0.0000 + 1 C(13) Bbb -0.3209 -43.061 -15.365 -14.364 -0.0000 0.7612 -0.6485 + Bcc 0.6590 88.432 31.555 29.498 0.0000 0.6485 0.7612 + + Baa -0.0414 -22.073 -7.876 -7.363 0.4464 0.6981 -0.5598 + 2 H(1) Bbb -0.0058 -3.107 -1.109 -1.036 -0.3987 0.7152 0.5740 + Bcc 0.0472 25.180 8.985 8.399 0.8011 -0.0330 0.5977 + + Baa -0.0414 -22.073 -7.876 -7.363 -0.4464 0.6981 -0.5598 + 3 H(1) Bbb -0.0058 -3.107 -1.109 -1.036 0.3987 0.7152 0.5740 + Bcc 0.0472 25.180 8.985 8.399 0.8011 0.0330 -0.5977 + + Baa -0.0106 -5.679 -2.026 -1.894 0.9288 -0.3705 0.0000 + 4 H(1) Bbb -0.0011 -0.587 -0.210 -0.196 -0.0000 -0.0000 1.0000 + Bcc 0.0117 6.267 2.236 2.090 0.3705 0.9288 0.0000 + + Baa -0.0155 -2.078 -0.742 -0.693 1.0000 -0.0000 0.0000 + 5 C(13) Bbb -0.0085 -1.143 -0.408 -0.381 -0.0000 0.0000 1.0000 + Bcc 0.0240 3.221 1.149 1.075 0.0000 1.0000 -0.0000 + + Baa -0.0106 -5.679 -2.026 -1.894 0.9288 0.3705 -0.0000 + 6 H(1) Bbb -0.0011 -0.587 -0.210 -0.196 0.0000 -0.0000 1.0000 + Bcc 0.0117 6.267 2.236 2.090 -0.3705 0.9288 0.0000 + + Baa -0.3381 -45.371 -16.189 -15.134 1.0000 -0.0000 0.0000 + 7 C(13) Bbb -0.3209 -43.061 -15.365 -14.364 -0.0000 0.7612 0.6485 + Bcc 0.6590 88.432 31.555 29.498 -0.0000 -0.6485 0.7612 + + Baa -0.1005 -53.631 -19.137 -17.889 1.0000 -0.0000 -0.0000 + 8 H(1) Bbb -0.0295 -15.761 -5.624 -5.257 0.0000 1.0000 -0.0000 + Bcc 0.1301 69.392 24.761 23.147 0.0000 0.0000 1.0000 + + Baa -0.0414 -22.073 -7.876 -7.363 -0.4464 0.6981 0.5598 + 9 H(1) Bbb -0.0058 -3.107 -1.109 -1.036 0.3987 0.7152 -0.5740 + Bcc 0.0472 25.180 8.985 8.399 0.8011 0.0330 0.5977 + + Baa -0.0414 -22.073 -7.876 -7.363 0.4464 0.6981 0.5598 + 10 H(1) Bbb -0.0058 -3.107 -1.109 -1.036 -0.3987 0.7152 -0.5740 + Bcc 0.0472 25.180 8.985 8.399 0.8011 -0.0330 -0.5977 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Sat Oct 12 10:08:56 2024, MaxMem= 3355443200 cpu: 2.0 elap: 0.1 + (Enter /usr/local/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral second derivatives. + Leave Link 701 at Sat Oct 12 10:08:56 2024, MaxMem= 3355443200 cpu: 3.2 elap: 0.2 + (Enter /usr/local/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sat Oct 12 10:08:56 2024, MaxMem= 3355443200 cpu: 0.1 elap: 0.0 + (Enter /usr/local/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Leave Link 703 at Sat Oct 12 10:09:00 2024, MaxMem= 3355443200 cpu: 59.5 elap: 3.8 + (Enter /usr/local/g16/l716.exe) + Dipole = 7.28713266D-07 1.36607185D-01 8.88178076D-16 + Polarizability= 3.35941881D+01-1.38044365D-05 3.40682192D+01 + 7.06400474D-09 1.96342648D-08 4.94811502D+01 + Full mass-weighted force constant matrix: + Low frequencies ----2093.6519 -9.2826 -7.1692 -4.5888 -0.0010 -0.0008 + Low frequencies --- 0.0003 190.8783 514.2206 + ****** 1 imaginary frequencies (negative Signs) ****** + Diagonal vibrational polarizability: + 0.6934230 1.8111790 0.3873300 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A" A' A" + Frequencies -- -2093.6519 190.8767 514.2205 + Red. masses -- 1.1020 1.0240 1.1546 + Frc consts -- 2.8460 0.0220 0.1799 + IR Inten -- 4.2539 0.5493 0.0000 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.05 -0.04 -0.01 -0.00 0.00 0.08 -0.00 -0.00 + 2 1 -0.02 0.05 0.03 -0.18 0.24 0.33 -0.12 0.26 0.40 + 3 1 0.02 0.05 0.03 -0.18 -0.24 -0.33 -0.12 -0.26 -0.40 + 4 1 0.00 0.00 0.00 0.13 -0.13 0.00 -0.00 0.00 -0.07 + 5 6 0.00 0.00 -0.01 0.03 -0.00 -0.00 0.00 0.00 -0.00 + 6 1 -0.00 0.00 0.00 0.13 0.13 -0.00 -0.00 -0.00 0.07 + 7 6 0.00 0.05 -0.04 -0.01 -0.00 -0.00 -0.08 0.00 -0.00 + 8 1 -0.00 -0.00 0.99 0.38 -0.00 -0.00 0.00 -0.00 -0.00 + 9 1 -0.02 -0.05 0.03 -0.18 -0.24 0.33 0.12 0.26 -0.40 + 10 1 0.02 -0.05 0.03 -0.18 0.24 -0.33 0.12 -0.26 0.40 + 4 5 6 + A' A' A" + Frequencies -- 650.6191 762.0792 881.3675 + Red. masses -- 3.5524 1.0639 1.0242 + Frc consts -- 0.8860 0.3640 0.4687 + IR Inten -- 9.2686 1.3793 0.0000 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.09 0.28 0.02 -0.00 -0.00 -0.03 -0.00 -0.00 + 2 1 -0.01 0.24 0.34 -0.15 -0.20 0.21 0.13 0.38 -0.14 + 3 1 0.01 0.24 0.34 -0.15 0.20 -0.21 0.13 -0.38 0.14 + 4 1 -0.03 -0.19 0.00 -0.27 0.46 0.00 0.00 -0.00 0.36 + 5 6 0.00 -0.23 0.00 0.07 0.00 0.00 -0.00 -0.00 0.00 + 6 1 0.03 -0.19 0.00 -0.27 -0.46 -0.00 0.00 0.00 -0.36 + 7 6 0.00 0.09 -0.28 0.02 -0.00 0.00 0.03 0.00 -0.00 + 8 1 -0.00 -0.03 -0.00 -0.09 0.00 0.00 -0.00 -0.00 -0.00 + 9 1 0.01 0.24 -0.34 -0.15 0.20 0.21 -0.13 0.38 0.14 + 10 1 -0.01 0.24 -0.34 -0.15 -0.20 -0.21 -0.13 -0.38 -0.14 + 7 8 9 + A' A" A" + Frequencies -- 918.5567 954.9872 973.6126 + Red. masses -- 1.3776 1.2220 3.1706 + Frc consts -- 0.6849 0.6566 1.7708 + IR Inten -- 26.8445 1.5834 7.1415 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.02 -0.11 0.00 -0.05 -0.07 0.00 0.21 -0.14 + 2 1 -0.03 0.47 0.08 -0.04 0.44 0.15 0.01 -0.09 -0.25 + 3 1 0.03 0.47 0.08 0.04 0.44 0.15 -0.01 -0.09 -0.25 + 4 1 0.01 -0.10 0.00 -0.00 -0.00 0.16 0.00 0.00 0.49 + 5 6 0.00 -0.08 0.00 -0.00 -0.00 0.07 0.00 0.00 0.26 + 6 1 -0.01 -0.10 0.00 0.00 0.00 0.16 -0.00 0.00 0.49 + 7 6 -0.00 -0.02 0.11 -0.00 0.05 -0.07 -0.00 -0.21 -0.14 + 8 1 -0.00 -0.17 -0.00 0.00 0.00 -0.23 -0.00 0.00 0.20 + 9 1 0.03 0.47 -0.08 -0.04 -0.44 0.15 0.01 0.09 -0.25 + 10 1 -0.03 0.47 -0.08 0.04 -0.44 0.15 -0.01 0.09 -0.25 + 10 11 12 + A' A' A" + Frequencies -- 1033.8663 1181.9163 1240.6214 + Red. masses -- 2.9582 1.6326 1.0994 + Frc consts -- 1.8630 1.3437 0.9970 + IR Inten -- 8.9727 0.2733 0.0000 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.20 0.10 -0.11 0.00 0.00 0.06 -0.00 0.00 + 2 1 -0.07 0.18 0.36 0.08 0.29 -0.23 -0.03 -0.21 0.11 + 3 1 0.07 0.18 0.36 0.08 -0.29 0.23 -0.03 0.21 -0.11 + 4 1 0.02 0.28 0.00 -0.09 0.37 -0.00 -0.00 0.00 0.62 + 5 6 0.00 0.28 -0.00 0.18 -0.00 0.00 0.00 -0.00 -0.00 + 6 1 -0.02 0.28 0.00 -0.09 -0.37 0.00 -0.00 -0.00 -0.62 + 7 6 -0.00 -0.20 -0.10 -0.11 0.00 -0.00 -0.06 0.00 0.00 + 8 1 -0.00 0.02 -0.00 0.26 -0.00 -0.00 0.00 0.00 0.00 + 9 1 0.07 0.18 -0.36 0.08 -0.29 -0.23 0.03 -0.21 -0.11 + 10 1 -0.07 0.18 -0.36 0.08 0.29 0.23 0.03 0.21 0.11 + 13 14 15 + A" A' A" + Frequencies -- 1254.1196 1334.4964 1412.7238 + Red. masses -- 1.4061 1.0249 1.1023 + Frc consts -- 1.3030 1.0754 1.2962 + IR Inten -- 1.7202 4.7432 1.0196 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.00 0.03 -0.02 0.00 -0.00 -0.00 0.03 -0.06 + 2 1 0.02 -0.00 -0.00 -0.01 -0.25 -0.08 -0.28 -0.18 0.37 + 3 1 -0.02 -0.00 -0.00 -0.01 0.25 0.08 0.28 -0.18 0.37 + 4 1 0.00 -0.00 0.69 0.00 -0.03 -0.00 -0.00 0.00 0.03 + 5 6 -0.00 -0.00 -0.18 -0.02 0.00 -0.00 0.00 -0.00 -0.02 + 6 1 -0.00 -0.00 0.69 0.00 0.03 0.00 0.00 0.00 0.03 + 7 6 0.00 -0.00 0.03 -0.02 0.00 0.00 0.00 -0.03 -0.06 + 8 1 -0.00 -0.00 0.01 0.85 -0.00 0.00 -0.00 0.00 -0.04 + 9 1 0.02 0.00 -0.00 -0.01 0.25 -0.08 -0.28 0.18 0.37 + 10 1 -0.02 0.00 -0.00 -0.01 -0.25 0.08 0.28 0.18 0.37 + 16 17 18 + A' A' A' + Frequencies -- 1432.9634 1497.9836 1765.2205 + Red. masses -- 1.1579 1.1021 1.0426 + Frc consts -- 1.4008 1.4571 1.9140 + IR Inten -- 0.5167 0.9223 0.3804 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.04 -0.07 0.00 0.00 -0.02 -0.00 -0.02 -0.01 + 2 1 -0.28 -0.19 0.35 -0.05 -0.02 0.05 -0.01 0.03 0.02 + 3 1 0.28 -0.19 0.35 0.05 -0.02 0.05 0.01 0.03 0.02 + 4 1 0.07 -0.11 0.00 -0.43 0.55 -0.00 -0.01 -0.04 0.00 + 5 6 0.00 -0.01 -0.00 -0.00 -0.09 -0.00 -0.00 -0.04 -0.00 + 6 1 -0.07 -0.11 0.00 0.43 0.55 0.00 0.01 -0.04 0.00 + 7 6 -0.00 0.04 0.07 0.00 0.00 0.02 -0.00 -0.02 0.01 + 8 1 -0.00 -0.03 0.00 -0.00 -0.02 0.00 0.00 0.99 0.00 + 9 1 0.28 -0.19 -0.35 0.05 -0.02 -0.05 0.01 0.03 -0.02 + 10 1 -0.28 -0.19 -0.35 -0.05 -0.02 -0.05 -0.01 0.03 -0.02 + 19 20 21 + A' A" A' + Frequencies -- 3060.3143 3084.8876 3090.4430 + Red. masses -- 1.0573 1.0498 1.0530 + Frc consts -- 5.8341 5.8861 5.9253 + IR Inten -- 40.0400 24.2472 1.2994 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 -0.01 -0.00 -0.01 0.04 -0.00 -0.01 0.04 + 2 1 0.07 -0.01 0.04 -0.43 0.07 -0.24 -0.42 0.07 -0.24 + 3 1 -0.07 -0.01 0.04 0.43 0.07 -0.24 0.42 0.07 -0.24 + 4 1 -0.58 -0.39 -0.00 0.00 0.00 0.00 -0.10 -0.06 -0.00 + 5 6 -0.00 0.07 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 + 6 1 0.58 -0.39 0.00 0.00 -0.00 0.00 0.10 -0.06 -0.00 + 7 6 0.00 0.00 0.01 0.00 0.01 0.04 -0.00 -0.01 -0.04 + 8 1 -0.00 -0.01 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 + 9 1 -0.07 -0.01 -0.04 -0.43 -0.07 -0.24 0.42 0.07 0.24 + 10 1 0.07 -0.01 -0.04 0.43 -0.07 -0.24 -0.42 0.07 0.24 + 22 23 24 + A' A" A' + Frequencies -- 3101.8838 3190.6892 3192.0287 + Red. masses -- 1.1090 1.1189 1.1171 + Frc consts -- 6.2870 6.7115 6.7059 + IR Inten -- 16.0400 0.0000 38.6042 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.01 0.00 -0.00 -0.07 0.00 -0.00 -0.07 0.00 -0.00 + 2 1 -0.07 0.01 -0.04 0.42 -0.07 0.26 0.41 -0.07 0.25 + 3 1 -0.07 -0.01 0.04 0.42 0.07 -0.26 0.41 0.07 -0.25 + 4 1 0.56 0.41 -0.00 -0.00 -0.00 -0.00 0.09 0.07 0.00 + 5 6 -0.09 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.00 -0.00 + 6 1 0.56 -0.41 0.00 -0.00 0.00 0.00 0.09 -0.07 -0.00 + 7 6 0.01 0.00 0.00 0.07 -0.00 -0.00 -0.07 0.00 0.00 + 8 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 9 1 -0.07 -0.01 -0.04 -0.42 -0.07 -0.26 0.41 0.07 0.25 + 10 1 -0.07 0.01 0.04 -0.42 0.07 0.26 0.41 -0.07 -0.25 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 6 and mass 12.00000 + Atom 2 has atomic number 1 and mass 1.00783 + Atom 3 has atomic number 1 and mass 1.00783 + Atom 4 has atomic number 1 and mass 1.00783 + Atom 5 has atomic number 6 and mass 12.00000 + Atom 6 has atomic number 1 and mass 1.00783 + Atom 7 has atomic number 6 and mass 12.00000 + Atom 8 has atomic number 1 and mass 1.00783 + Atom 9 has atomic number 1 and mass 1.00783 + Atom 10 has atomic number 1 and mass 1.00783 + Molecular mass: 43.05478 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 71.83400 162.68254 198.97978 + X -0.00000 -0.00000 1.00000 + Y 0.00000 1.00000 0.00000 + Z 1.00000 -0.00000 0.00000 + This molecule is an asymmetric top. + Rotational symmetry number 1. + Rotational temperatures (Kelvin) 1.20575 0.53241 0.43529 + Rotational constants (GHZ): 25.12377 11.09364 9.06997 + 1 imaginary frequencies ignored. + Zero-point vibrational energy 219637.2 (Joules/Mol) + 52.49456 (Kcal/Mol) + Warning -- explicit consideration of 2 degrees of freedom as + vibrations may cause significant error + Vibrational temperatures: 274.63 739.85 936.10 1096.46 1268.09 + (Kelvin) 1321.60 1374.01 1400.81 1487.50 1700.51 + 1784.98 1804.40 1920.04 2032.59 2061.71 + 2155.26 2539.76 4403.11 4438.47 4446.46 + 4462.92 4590.69 4592.62 + + Zero-point correction= 0.083655 (Hartree/Particle) + Thermal correction to Energy= 0.087802 + Thermal correction to Enthalpy= 0.088746 + Thermal correction to Gibbs Free Energy= 0.057783 + Sum of electronic and zero-point Energies= -118.356990 + Sum of electronic and thermal Energies= -118.352844 + Sum of electronic and thermal Enthalpies= -118.351900 + Sum of electronic and thermal Free Energies= -118.382863 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 55.097 13.855 65.168 + Electronic 0.000 0.000 1.377 + Translational 0.889 2.981 37.206 + Rotational 0.889 2.981 22.368 + Vibrational 53.319 7.894 4.216 + Vibration 1 0.634 1.852 2.219 + Vibration 2 0.869 1.218 0.624 + Q Log10(Q) Ln(Q) + Total Bot 0.264134D-26 -26.578176 -61.198512 + Total V=0 0.795434D+12 11.900604 27.402153 + Vib (Bot) 0.689005D-38 -38.161778 -87.870740 + Vib (Bot) 1 0.104820D+01 0.020442 0.047070 + Vib (Bot) 2 0.315560D+00 -0.500918 -1.153407 + Vib (V=0) 0.207493D+01 0.317002 0.729925 + Vib (V=0) 1 0.166134D+01 0.220459 0.507626 + Vib (V=0) 2 0.109125D+01 0.037925 0.087325 + Electronic 0.200000D+01 0.301030 0.693147 + Translational 0.111042D+08 7.045486 16.222831 + Rotational 0.172618D+05 4.237086 9.756250 + + TS5 + IR Spectrum + + 33 3333 1 1 11 1 11 1 1 + 11 1000 7 4 44 3 22 1 0 9998 7 6 5 1 + 99 0986 6 9 31 3 54 8 3 7518 6 5 1 9 + 21 2050 5 8 33 4 41 2 4 4591 2 1 4 1 + + X XXXX X X XX X X X X XXX X X X + X X XX X X X X X + X X XX X X X X + X X XX X X X X + X X XX X X + X X XX X + X X XX X + X X XX X + X XX X + X XX X + X XX X + X XX X + X X X + X X + X X + X X + X X + X X + X X + X + + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000000318 -0.000001172 -0.000000284 + 2 1 -0.000000085 0.000000467 -0.000000669 + 3 1 0.000000068 0.000000487 0.000000921 + 4 1 0.000000000 0.000000063 -0.000000107 + 5 6 -0.000000000 0.000000534 -0.000000393 + 6 1 -0.000000000 -0.000000221 0.000000537 + 7 6 0.000000318 -0.000001172 -0.000000284 + 8 1 -0.000000000 0.000000059 0.000000028 + 9 1 -0.000000068 0.000000487 0.000000921 + 10 1 0.000000085 0.000000467 -0.000000669 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000001172 RMS 0.000000498 + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.392074D+00 + 2 0.189310D+00 0.169996D+00 + 3 0.100354D-05 -0.223332D-05 0.602392D+00 + 4 -0.110986D+00 -0.321457D-01 0.130257D+00 0.115342D+00 + 5 -0.299962D-01 -0.345943D-01 0.217073D-01 0.328816D-01 0.379140D-01 + 6 0.120669D+00 0.329331D-01 -0.255423D+00 -0.131326D+00 -0.323362D-01 + 7 -0.110988D+00 -0.321449D-01 -0.130258D+00 0.111123D-01 0.105467D-02 + 8 -0.299953D-01 -0.345940D-01 -0.217054D-01 0.105479D-02 0.112257D-02 + 9 -0.120670D+00 -0.329312D-01 -0.255421D+00 -0.150522D-01 -0.203268D-02 + 10 -0.185151D-02 -0.124587D-01 -0.226108D-01 0.117294D-02 0.186415D-02 + 11 -0.930622D-03 -0.960865D-02 -0.142476D-01 -0.109087D-03 0.166146D-02 + 12 0.123992D-03 0.208873D-02 0.157230D-02 -0.431722D-04 -0.105257D-03 + 13 -0.123168D+00 -0.582322D-01 0.000000D+00 -0.710556D-02 -0.107046D-01 + 14 -0.830988D-01 -0.111874D+00 0.000000D+00 -0.731974D-03 -0.273535D-02 + 15 0.000000D+00 0.000000D+00 -0.832652D-01 0.126341D-01 0.220464D-01 + 16 -0.185153D-02 -0.124588D-01 0.226108D-01 -0.159786D-02 -0.432980D-02 + 17 -0.930648D-03 -0.960866D-02 0.142477D-01 -0.267812D-03 -0.230493D-02 + 18 -0.123987D-03 -0.208871D-02 0.157228D-02 -0.233626D-03 0.812847D-04 + 19 -0.122780D+00 0.601967D-01 0.000000D+00 0.542891D-03 -0.117293D-02 + 20 -0.601967D-01 0.734602D-01 0.000000D+00 0.148247D-02 -0.503431D-02 + 21 0.000000D+00 0.000000D+00 0.149034D-01 -0.308109D-02 0.122355D-02 + 22 0.784659D-01 -0.991016D-01 0.000000D+00 -0.744702D-02 0.979342D-02 + 23 0.134923D-01 -0.331076D-01 0.000000D+00 -0.155448D-02 0.200444D-02 + 24 0.000000D+00 0.000000D+00 -0.277651D-01 0.689338D-02 -0.109979D-01 + 25 0.542805D-03 -0.148243D-02 -0.308114D-02 0.309084D-03 -0.585374D-04 + 26 0.117290D-02 -0.503430D-02 -0.122360D-02 0.585367D-04 0.652853D-03 + 27 0.183153D-02 -0.268823D-03 0.716847D-03 0.259907D-04 0.280059D-03 + 28 0.542891D-03 -0.148247D-02 0.308109D-02 -0.134251D-02 0.668258D-03 + 29 0.117293D-02 -0.503431D-02 0.122355D-02 -0.668258D-03 0.131357D-02 + 30 -0.183150D-02 0.268772D-03 0.716873D-03 -0.750297D-04 0.133348D-03 + 6 7 8 9 10 + 6 0.265081D+00 + 7 0.150520D-01 0.115344D+00 + 8 0.203279D-02 0.328807D-01 0.379135D-01 + 9 -0.150303D-01 0.131326D+00 0.323341D-01 0.265080D+00 + 10 0.424493D-03 -0.159784D-02 -0.432977D-02 0.156240D-03 0.485352D-01 + 11 0.485007D-04 -0.267798D-03 -0.230491D-02 0.351596D-03 0.000000D+00 + 12 0.141913D-02 0.233626D-03 -0.812955D-04 0.777371D-03 0.000000D+00 + 13 -0.480801D-02 -0.710561D-02 -0.107047D-01 0.480800D-02 -0.439813D-01 + 14 -0.203469D-02 -0.731864D-03 -0.273518D-02 0.203468D-02 0.000000D+00 + 15 0.246050D-02 -0.126341D-01 -0.220464D-01 0.246041D-02 0.000000D+00 + 16 -0.156268D-03 0.117293D-02 0.186414D-02 -0.424473D-03 -0.769718D-04 + 17 -0.351619D-03 -0.109094D-03 0.166146D-02 -0.484947D-04 0.000000D+00 + 18 0.777386D-03 0.431713D-04 0.105251D-03 0.141914D-02 0.000000D+00 + 19 0.183150D-02 0.542805D-03 -0.117290D-02 -0.183153D-02 -0.185151D-02 + 20 0.268772D-03 0.148243D-02 -0.503430D-02 -0.268823D-03 0.124587D-01 + 21 0.716873D-03 0.308114D-02 -0.122360D-02 0.716847D-03 0.226108D-01 + 22 -0.178822D-02 -0.744697D-02 0.979335D-02 0.178834D-02 0.759164D-04 + 23 -0.414036D-03 -0.155444D-02 0.200437D-02 0.414057D-03 0.000000D+00 + 24 -0.217050D-04 -0.689335D-02 0.109979D-01 -0.215788D-04 0.000000D+00 + 25 0.259981D-04 -0.134252D-02 0.668262D-03 -0.750217D-04 -0.159784D-02 + 26 -0.280054D-03 -0.668262D-03 0.131358D-02 -0.133337D-03 0.432977D-02 + 27 -0.123227D-03 0.750217D-04 -0.133337D-03 0.142620D-03 -0.156240D-03 + 28 0.750297D-04 0.309084D-03 -0.585367D-04 -0.259907D-04 0.117294D-02 + 29 0.133348D-03 0.585374D-04 0.652853D-03 0.280059D-03 -0.186415D-02 + 30 0.142623D-03 -0.259981D-04 -0.280054D-03 -0.123227D-03 -0.424493D-03 + 11 12 13 14 15 + 11 0.145208D+00 + 12 0.134674D+00 0.241301D+00 + 13 0.000000D+00 0.000000D+00 0.342546D+00 + 14 -0.134059D+00 -0.124110D+00 0.000000D+00 0.552401D+00 + 15 -0.122614D+00 -0.227627D+00 0.000000D+00 0.101678D-05 0.607094D+00 + 16 0.000000D+00 0.000000D+00 -0.439814D-01 0.000000D+00 0.000000D+00 + 17 0.125815D-01 -0.153366D-01 0.000000D+00 -0.134059D+00 0.122613D+00 + 18 0.153366D-01 -0.210155D-01 0.000000D+00 0.124109D+00 -0.227626D+00 + 19 0.930622D-03 -0.123992D-03 -0.123168D+00 0.830988D-01 0.000000D+00 + 20 -0.960865D-02 0.208873D-02 0.582322D-01 -0.111874D+00 0.000000D+00 + 21 -0.142476D-01 0.157230D-02 0.000000D+00 0.000000D+00 -0.832652D-01 + 22 0.000000D+00 0.000000D+00 0.201747D-01 0.000000D+00 0.000000D+00 + 23 -0.322609D-02 0.968011D-03 0.000000D+00 -0.495928D-01 0.000000D+00 + 24 0.298285D-03 -0.197070D-03 0.000000D+00 0.000000D+00 0.484639D-02 + 25 0.267798D-03 -0.233626D-03 -0.710561D-02 0.731865D-03 0.126341D-01 + 26 -0.230491D-02 -0.812953D-04 0.107047D-01 -0.273518D-02 -0.220464D-01 + 27 0.351596D-03 0.777371D-03 -0.480800D-02 0.203468D-02 0.246041D-02 + 28 0.109087D-03 0.431720D-04 -0.710556D-02 0.731974D-03 -0.126341D-01 + 29 0.166146D-02 -0.105257D-03 0.107046D-01 -0.273535D-02 0.220464D-01 + 30 0.485006D-04 0.141913D-02 0.480801D-02 -0.203469D-02 0.246050D-02 + 16 17 18 19 20 + 16 0.485354D-01 + 17 0.000000D+00 0.145208D+00 + 18 0.000000D+00 -0.134673D+00 0.241301D+00 + 19 -0.185153D-02 0.930647D-03 0.123987D-03 0.392074D+00 + 20 0.124588D-01 -0.960866D-02 -0.208871D-02 -0.189310D+00 0.169996D+00 + 21 -0.226108D-01 0.142477D-01 0.157228D-02 -0.100354D-05 -0.223332D-05 + 22 0.759167D-04 0.000000D+00 0.000000D+00 0.784659D-01 0.991016D-01 + 23 0.000000D+00 -0.322601D-02 -0.967980D-03 -0.134923D-01 -0.331076D-01 + 24 0.000000D+00 -0.298312D-03 -0.197092D-03 0.000000D+00 0.000000D+00 + 25 0.117293D-02 0.109094D-03 -0.431712D-04 -0.110988D+00 0.321449D-01 + 26 -0.186414D-02 0.166146D-02 0.105251D-03 0.299953D-01 -0.345940D-01 + 27 0.424473D-03 -0.484947D-04 0.141914D-02 0.120670D+00 -0.329312D-01 + 28 -0.159786D-02 0.267812D-03 0.233626D-03 -0.110986D+00 0.321457D-01 + 29 0.432980D-02 -0.230493D-02 0.812847D-04 0.299962D-01 -0.345943D-01 + 30 0.156268D-03 -0.351619D-03 0.777386D-03 -0.120669D+00 0.329331D-01 + 21 22 23 24 25 + 21 0.602392D+00 + 22 0.000000D+00 -0.147470D+00 + 23 0.000000D+00 0.000000D+00 0.114242D+00 + 24 -0.277651D-01 0.000000D+00 0.000000D+00 0.511645D-01 + 25 0.130258D+00 -0.744697D-02 0.155444D-02 0.689335D-02 0.115344D+00 + 26 -0.217054D-01 -0.979336D-02 0.200438D-02 0.109979D-01 -0.328807D-01 + 27 -0.255421D+00 -0.178834D-02 0.414057D-03 -0.215791D-04 -0.131326D+00 + 28 -0.130257D+00 -0.744702D-02 0.155448D-02 -0.689338D-02 0.111123D-01 + 29 0.217073D-01 -0.979342D-02 0.200444D-02 -0.109979D-01 -0.105467D-02 + 30 -0.255423D+00 0.178822D-02 -0.414036D-03 -0.217052D-04 -0.150520D-01 + 26 27 28 29 30 + 26 0.379135D-01 + 27 0.323341D-01 0.265080D+00 + 28 -0.105479D-02 0.150522D-01 0.115342D+00 + 29 0.112257D-02 -0.203268D-02 -0.328816D-01 0.379140D-01 + 30 0.203279D-02 -0.150303D-01 0.131326D+00 -0.323362D-01 0.265081D+00 + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Leave Link 716 at Sat Oct 12 10:09:00 2024, MaxMem= 3355443200 cpu: 0.3 elap: 0.0 + (Enter /usr/local/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Red2BG is reusing G-inverse. + Internal Forces: Max 0.000000880 RMS 0.000000269 + Search for a saddle point. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Swapping is turned off. + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 + Eigenvalues --- -0.11642 0.00094 0.00739 0.02397 0.02425 + Eigenvalues --- 0.02577 0.03184 0.04203 0.04911 0.05700 + Eigenvalues --- 0.06894 0.07020 0.07398 0.08290 0.09188 + Eigenvalues --- 0.16495 0.22813 0.25807 0.33292 0.34097 + Eigenvalues --- 0.34726 0.34793 0.34827 0.34921 + Eigenvectors required to have negative eigenvalues: + R8 R4 A6 A13 R3 + 1 0.66624 -0.66624 0.17060 -0.17060 0.07864 + R7 D2 D21 D17 D4 + 1 -0.07864 0.05464 0.05464 -0.05464 -0.05464 + Angle between quadratic step and forces= 58.08 degrees. + Linear search not attempted -- option 19 set. + Iteration 1 RMS(Cart)= 0.00000468 RMS(Int)= 0.00000000 + Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 1.40D-05 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + ClnCor: largest displacement from symmetrization is 2.24D-13 for atom 10. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.05447 -0.00000 0.00000 -0.00000 -0.00000 2.05447 + R2 2.05447 -0.00000 0.00000 -0.00000 -0.00000 2.05447 + R3 2.89437 0.00000 0.00000 0.00000 0.00000 2.89437 + R4 2.65542 0.00000 0.00000 0.00000 0.00000 2.65542 + R5 2.06166 -0.00000 0.00000 -0.00000 -0.00000 2.06166 + R6 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06166 + R7 2.89437 0.00000 0.00000 0.00000 0.00000 2.89437 + R8 2.65542 0.00000 0.00000 0.00000 0.00000 2.65542 + R9 2.05447 -0.00000 0.00000 -0.00000 -0.00000 2.05447 + R10 2.05447 -0.00000 0.00000 -0.00000 -0.00000 2.05447 + A1 2.01226 -0.00000 0.00000 -0.00001 -0.00001 2.01225 + A2 2.05807 -0.00000 0.00000 -0.00000 -0.00000 2.05806 + A3 1.89951 0.00000 0.00000 0.00001 0.00001 1.89952 + A4 2.05807 -0.00000 0.00000 -0.00000 -0.00000 2.05806 + A5 1.89951 0.00000 0.00000 0.00001 0.00001 1.89952 + A6 1.42868 -0.00000 0.00000 0.00000 0.00000 1.42868 + A7 1.98819 -0.00000 0.00000 -0.00000 -0.00000 1.98818 + A8 1.98818 -0.00000 0.00000 0.00000 0.00000 1.98818 + A9 1.61369 0.00000 0.00000 -0.00000 -0.00000 1.61369 + A10 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 + A11 1.98819 -0.00000 0.00000 -0.00000 -0.00000 1.98818 + A12 1.98818 -0.00000 0.00000 0.00000 0.00000 1.98818 + A13 1.42868 -0.00000 0.00000 0.00000 0.00000 1.42868 + A14 2.05807 -0.00000 0.00000 -0.00000 -0.00000 2.05806 + A15 2.05807 -0.00000 0.00000 -0.00000 -0.00000 2.05806 + A16 1.89951 0.00000 0.00000 0.00001 0.00001 1.89952 + A17 1.89951 0.00000 0.00000 0.00001 0.00001 1.89952 + A18 2.01226 -0.00000 0.00000 -0.00001 -0.00001 2.01225 + A19 1.81214 0.00000 0.00000 -0.00000 -0.00000 1.81214 + D1 -0.18363 0.00000 0.00000 0.00001 0.00001 -0.18361 + D2 -2.36273 0.00000 0.00000 0.00002 0.00002 -2.36271 + D3 1.86842 0.00000 0.00000 0.00001 0.00001 1.86843 + D4 2.36272 -0.00000 0.00000 -0.00000 -0.00000 2.36271 + D5 0.18362 -0.00000 0.00000 -0.00000 -0.00000 0.18361 + D6 -1.86843 -0.00000 0.00000 -0.00001 -0.00001 -1.86843 + D7 -2.05205 -0.00000 0.00000 0.00000 0.00000 -2.05204 + D8 2.05204 0.00000 0.00000 0.00000 0.00000 2.05204 + D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D10 -2.03861 0.00000 0.00000 -0.00000 -0.00000 -2.03861 + D11 2.03861 -0.00000 0.00000 -0.00001 -0.00001 2.03861 + D12 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 + D13 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 + D14 1.86843 0.00000 0.00000 0.00001 0.00001 1.86843 + D15 -1.86842 -0.00000 0.00000 -0.00001 -0.00001 -1.86843 + D16 2.05205 0.00000 0.00000 -0.00000 -0.00000 2.05204 + D17 -2.36272 0.00000 0.00000 0.00000 0.00000 -2.36271 + D18 0.18363 -0.00000 0.00000 -0.00001 -0.00001 0.18361 + D19 -2.05204 -0.00000 0.00000 -0.00000 -0.00000 -2.05204 + D20 -0.18362 0.00000 0.00000 0.00000 0.00000 -0.18361 + D21 2.36273 -0.00000 0.00000 -0.00002 -0.00002 2.36271 + D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D23 -2.03861 0.00000 0.00000 0.00001 0.00001 -2.03861 + D24 2.03861 -0.00000 0.00000 0.00000 0.00000 2.03861 + Item Value Threshold Converged? + Maximum Force 0.000001 0.000015 YES + RMS Force 0.000000 0.000010 YES + Maximum Displacement 0.000014 0.000060 YES + RMS Displacement 0.000005 0.000040 YES + Predicted change in Energy=-2.291590D-11 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.0872 -DE/DX = 0.0 ! + ! R2 R(1,3) 1.0872 -DE/DX = 0.0 ! + ! R3 R(1,5) 1.5316 -DE/DX = 0.0 ! + ! R4 R(1,8) 1.4052 -DE/DX = 0.0 ! + ! R5 R(4,5) 1.091 -DE/DX = 0.0 ! + ! R6 R(5,6) 1.091 -DE/DX = 0.0 ! + ! R7 R(5,7) 1.5316 -DE/DX = 0.0 ! + ! R8 R(7,8) 1.4052 -DE/DX = 0.0 ! + ! R9 R(7,9) 1.0872 -DE/DX = 0.0 ! + ! R10 R(7,10) 1.0872 -DE/DX = 0.0 ! + ! A1 A(2,1,3) 115.2939 -DE/DX = 0.0 ! + ! A2 A(2,1,5) 117.9185 -DE/DX = 0.0 ! + ! A3 A(2,1,8) 108.8339 -DE/DX = 0.0 ! + ! A4 A(3,1,5) 117.9186 -DE/DX = 0.0 ! + ! A5 A(3,1,8) 108.834 -DE/DX = 0.0 ! + ! A6 A(5,1,8) 81.8571 -DE/DX = 0.0 ! + ! A7 A(1,5,4) 113.9146 -DE/DX = 0.0 ! + ! A8 A(1,5,6) 113.9145 -DE/DX = 0.0 ! + ! A9 A(1,5,7) 92.4575 -DE/DX = 0.0 ! + ! A10 A(4,5,6) 108.2546 -DE/DX = 0.0 ! + ! A11 A(4,5,7) 113.9146 -DE/DX = 0.0 ! + ! A12 A(6,5,7) 113.9145 -DE/DX = 0.0 ! + ! A13 A(5,7,8) 81.8571 -DE/DX = 0.0 ! + ! A14 A(5,7,9) 117.9186 -DE/DX = 0.0 ! + ! A15 A(5,7,10) 117.9185 -DE/DX = 0.0 ! + ! A16 A(8,7,9) 108.834 -DE/DX = 0.0 ! + ! A17 A(8,7,10) 108.8339 -DE/DX = 0.0 ! + ! A18 A(9,7,10) 115.2939 -DE/DX = 0.0 ! + ! A19 A(1,8,7) 103.8282 -DE/DX = 0.0 ! + ! D1 D(2,1,5,4) -10.521 -DE/DX = 0.0 ! + ! D2 D(2,1,5,6) -135.3743 -DE/DX = 0.0 ! + ! D3 D(2,1,5,7) 107.0524 -DE/DX = 0.0 ! + ! D4 D(3,1,5,4) 135.3737 -DE/DX = 0.0 ! + ! D5 D(3,1,5,6) 10.5204 -DE/DX = 0.0 ! + ! D6 D(3,1,5,7) -107.0529 -DE/DX = 0.0 ! + ! D7 D(8,1,5,4) -117.5736 -DE/DX = 0.0 ! + ! D8 D(8,1,5,6) 117.5731 -DE/DX = 0.0 ! + ! D9 D(8,1,5,7) -0.0002 -DE/DX = 0.0 ! + ! D10 D(2,1,8,7) -116.8036 -DE/DX = 0.0 ! + ! D11 D(3,1,8,7) 116.804 -DE/DX = 0.0 ! + ! D12 D(5,1,8,7) 0.0002 -DE/DX = 0.0 ! + ! D13 D(1,5,7,8) 0.0002 -DE/DX = 0.0 ! + ! D14 D(1,5,7,9) 107.0529 -DE/DX = 0.0 ! + ! D15 D(1,5,7,10) -107.0524 -DE/DX = 0.0 ! + ! D16 D(4,5,7,8) 117.5736 -DE/DX = 0.0 ! + ! D17 D(4,5,7,9) -135.3737 -DE/DX = 0.0 ! + ! D18 D(4,5,7,10) 10.521 -DE/DX = 0.0 ! + ! D19 D(6,5,7,8) -117.5731 -DE/DX = 0.0 ! + ! D20 D(6,5,7,9) -10.5204 -DE/DX = 0.0 ! + ! D21 D(6,5,7,10) 135.3743 -DE/DX = 0.0 ! + ! D22 D(5,7,8,1) -0.0002 -DE/DX = 0.0 ! + ! D23 D(9,7,8,1) -116.804 -DE/DX = 0.0 ! + ! D24 D(10,7,8,1) 116.8036 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sat Oct 12 10:09:00 2024, MaxMem= 3355443200 cpu: 0.9 elap: 0.1 + (Enter /usr/local/g16/l9999.exe) + + ---------------------------------------------------------------------- + + Electric dipole moment (input orientation): + Alpha virt. eigenvalues -- 0.39068 0.40356 0.46277 0.53466 0.53564 + Alpha virt. eigenvalues -- 0.60245 0.60394 0.63695 0.65112 0.65204 + Alpha virt. eigenvalues -- 0.72202 0.72274 0.72711 0.74793 0.76634 + Alpha virt. eigenvalues -- 0.77097 0.77965 0.78551 0.79338 0.81933 + Alpha virt. eigenvalues -- 0.84810 0.89406 0.93154 0.97039 0.97789 + Alpha virt. eigenvalues -- 1.07634 1.08124 1.13015 1.15870 1.16545 + Alpha virt. eigenvalues -- 1.16941 1.20648 1.28657 1.33039 1.37014 + Alpha virt. eigenvalues -- 1.39445 1.40405 1.40688 1.42773 1.49313 + Alpha virt. eigenvalues -- 1.50228 1.51498 1.53398 1.56819 1.58891 + Alpha virt. eigenvalues -- 1.62653 1.63076 1.64352 1.64454 1.68514 + Alpha virt. eigenvalues -- 1.70247 1.72056 1.73411 1.78655 1.81898 + Alpha virt. eigenvalues -- 1.82078 1.83683 1.83736 2.65531 2.69494 + Alpha virt. eigenvalues -- 2.89926 2.91818 2.94409 2.95839 2.97992 + Alpha virt. eigenvalues -- 2.98454 3.07753 3.09474 3.20671 3.23296 + Alpha virt. eigenvalues -- 3.25000 3.25590 3.27827 3.33957 3.40553 + Alpha virt. eigenvalues -- 3.41690 3.41845 3.45132 3.46468 3.50029 + Alpha virt. eigenvalues -- 3.53313 3.59573 3.62105 3.64631 3.66334 + Alpha virt. eigenvalues -- 3.69525 3.71191 3.72003 3.75975 3.80310 + Alpha virt. eigenvalues -- 3.81973 3.84514 3.89672 4.04363 4.08596 + Alpha virt. eigenvalues -- 4.12806 4.18285 4.18888 4.19125 4.22903 + Alpha virt. eigenvalues -- 4.27994 4.37538 4.41577 4.43851 4.44645 + Alpha virt. eigenvalues -- 4.45666 4.47039 4.48564 4.53116 4.60586 + Alpha virt. eigenvalues -- 4.64310 4.66886 4.67675 4.77782 4.77821 + Alpha virt. eigenvalues -- 4.85423 4.86437 4.87319 4.94991 5.04621 + Alpha virt. eigenvalues -- 5.16787 5.21426 5.28239 5.34213 5.37814 + Alpha virt. eigenvalues -- 5.62080 5.90241 6.00575 6.01898 6.07991 + Alpha virt. eigenvalues -- 6.10595 25.28386 25.34745 25.51592 + Beta occ. eigenvalues -- -11.22545 -11.21220 -11.21217 -1.05056 -0.84632 + Beta occ. eigenvalues -- -0.78885 -0.63259 -0.59442 -0.54828 -0.48675 + Beta occ. eigenvalues -- -0.47839 -0.42509 + Beta virt. eigenvalues -- 0.04708 0.05729 0.05880 0.06165 0.08532 + Beta virt. eigenvalues -- 0.09472 0.10244 0.11023 0.13680 0.16267 + Beta virt. eigenvalues -- 0.16626 0.17055 0.18725 0.19275 0.20549 + Beta virt. eigenvalues -- 0.20588 0.21343 0.21446 0.22364 0.24308 + Beta virt. eigenvalues -- 0.27341 0.30475 0.35125 0.35416 0.35528 + Beta virt. eigenvalues -- 0.37516 0.39803 0.41401 0.47012 0.53602 + Beta virt. eigenvalues -- 0.53844 0.60378 0.61388 0.63996 0.65229 + Beta virt. eigenvalues -- 0.69831 0.72382 0.74092 0.74978 0.76194 + Beta virt. eigenvalues -- 0.78328 0.78881 0.79230 0.79471 0.82422 + Beta virt. eigenvalues -- 0.82653 0.85481 0.92062 0.95060 0.97447 + Beta virt. eigenvalues -- 0.97775 1.07911 1.08068 1.14082 1.16336 + Beta virt. eigenvalues -- 1.17468 1.17705 1.21087 1.28505 1.34924 + Beta virt. eigenvalues -- 1.36919 1.40220 1.40787 1.41230 1.43912 + Beta virt. eigenvalues -- 1.49772 1.52100 1.53055 1.53979 1.57058 + Beta virt. eigenvalues -- 1.60100 1.62983 1.63995 1.65180 1.65190 + Beta virt. eigenvalues -- 1.69163 1.70995 1.73656 1.74777 1.79454 + Beta virt. eigenvalues -- 1.82605 1.82698 1.83802 1.83856 2.66032 + Beta virt. eigenvalues -- 2.70756 2.90715 2.92046 2.95358 2.98064 + Beta virt. eigenvalues -- 2.98257 2.98806 3.08076 3.10943 3.21674 + Beta virt. eigenvalues -- 3.23819 3.26472 3.26643 3.29771 3.35910 + Beta virt. eigenvalues -- 3.42288 3.42398 3.44047 3.45507 3.47237 + Beta virt. eigenvalues -- 3.53233 3.54911 3.60067 3.63940 3.66283 + Beta virt. eigenvalues -- 3.67931 3.72092 3.72168 3.73769 3.76740 + Beta virt. eigenvalues -- 3.83116 3.84215 3.85972 3.91991 4.04607 + Beta virt. eigenvalues -- 4.09153 4.13883 4.19159 4.19347 4.21423 + Beta virt. eigenvalues -- 4.22909 4.28217 4.38364 4.41127 4.44130 + Beta virt. eigenvalues -- 4.44886 4.46748 4.47828 4.48380 4.53536 + Beta virt. eigenvalues -- 4.60965 4.64601 4.67716 4.68177 4.77723 + Beta virt. eigenvalues -- 4.78358 4.85587 4.87052 4.87752 4.95343 + Beta virt. eigenvalues -- 5.05331 5.16806 5.21666 5.28503 5.34442 + Beta virt. eigenvalues -- 5.38600 5.62549 5.90661 6.01110 6.02316 + Beta virt. eigenvalues -- 6.08236 6.10650 25.29491 25.36163 25.51726 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 5.280481 0.408215 0.408215 -0.034806 0.280681 -0.034806 + 2 H 0.408215 0.584136 -0.025840 -0.006547 -0.038803 0.003258 + 3 H 0.408215 -0.025840 0.584136 0.003258 -0.038803 -0.006547 + 4 H -0.034806 -0.006547 0.003258 0.623129 0.439712 -0.037335 + 5 C 0.280681 -0.038803 -0.038803 0.439712 4.745631 0.439711 + 6 H -0.034806 0.003258 -0.006547 -0.037335 0.439711 0.623129 + 7 C -0.364651 0.032427 0.032427 -0.034806 0.280681 -0.034806 + 8 H 0.168260 -0.014374 -0.014374 0.008748 -0.054990 0.008748 + 9 H 0.032427 -0.001410 -0.002691 0.003258 -0.038803 -0.006547 + 10 H 0.032427 -0.002691 -0.001410 -0.006547 -0.038803 0.003258 + 7 8 9 10 + 1 C -0.364651 0.168260 0.032427 0.032427 + 2 H 0.032427 -0.014374 -0.001410 -0.002691 + 3 H 0.032427 -0.014374 -0.002691 -0.001410 + 4 H -0.034806 0.008748 0.003258 -0.006547 + 5 C 0.280681 -0.054990 -0.038803 -0.038803 + 6 H -0.034806 0.008748 -0.006547 0.003258 + 7 C 5.280481 0.168260 0.408215 0.408215 + 8 H 0.168260 0.759750 -0.014374 -0.014374 + 9 H 0.408215 -0.014374 0.584136 -0.025840 + 10 H 0.408215 -0.014374 -0.025840 0.584136 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 1.167525 -0.036204 -0.036204 0.000512 -0.023486 0.000512 + 2 H -0.036204 -0.022267 0.006195 0.000163 -0.003403 0.000118 + 3 H -0.036204 0.006195 -0.022267 0.000118 -0.003403 0.000163 + 4 H 0.000512 0.000163 0.000118 0.004271 0.003954 -0.001156 + 5 C -0.023486 -0.003403 -0.003403 0.003954 -0.088180 0.003954 + 6 H 0.000512 0.000118 0.000163 -0.001156 0.003954 0.004271 + 7 C -0.426260 0.025750 0.025751 0.000512 -0.023486 0.000512 + 8 H 0.037319 0.005905 0.005905 -0.004338 0.039420 -0.004338 + 9 H 0.025751 -0.001462 -0.000672 0.000118 -0.003403 0.000163 + 10 H 0.025750 -0.000672 -0.001462 0.000163 -0.003403 0.000118 + 7 8 9 10 + 1 C -0.426260 0.037319 0.025751 0.025750 + 2 H 0.025750 0.005905 -0.001462 -0.000672 + 3 H 0.025751 0.005905 -0.000672 -0.001462 + 4 H 0.000512 -0.004338 0.000118 0.000163 + 5 C -0.023486 0.039420 -0.003403 -0.003403 + 6 H 0.000512 -0.004338 0.000163 0.000118 + 7 C 1.167525 0.037319 -0.036204 -0.036204 + 8 H 0.037319 -0.403122 0.005905 0.005905 + 9 H -0.036204 0.005905 -0.022267 0.006195 + 10 H -0.036204 0.005905 0.006195 -0.022267 + Mulliken charges and spin densities: + 1 2 + 1 C -0.176444 0.735214 + 2 H 0.061628 -0.025876 + 3 H 0.061628 -0.025876 + 4 H 0.041935 0.004316 + 5 C 0.023786 -0.101436 + 6 H 0.041935 0.004316 + 7 C -0.176444 0.735214 + 8 H -0.001280 -0.274120 + 9 H 0.061628 -0.025876 + 10 H 0.061628 -0.025876 + Sum of Mulliken charges = -0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C -0.053188 0.683462 + 5 C 0.107656 -0.092804 + 7 C -0.054468 0.409342 + Electronic spatial extent (au): = 195.8404 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.4206 Z= -0.0000 Tot= 0.4206 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -20.0936 YY= -22.9176 ZZ= -21.7991 + XY= -0.0000 XZ= -0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.5098 YY= -1.3142 ZZ= -0.1956 + XY= -0.0000 XZ= -0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 3.7556 ZZZ= -0.0000 XYY= 0.0000 + XXY= 0.6156 XXZ= 0.0000 XZZ= -0.0000 YZZ= -1.0867 + YYZ= -0.0000 XYZ= -0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -42.2795 YYYY= -83.1049 ZZZZ= -160.5138 XXXY= -0.0000 + XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -19.7423 XXZZ= -28.9346 YYZZ= -40.9993 + XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 + N-N= 7.731078372193D+01 E-N=-4.277021549779D+02 KE= 1.174919985680D+02 + Symmetry A' KE= 7.691745526007D+01 + Symmetry A" KE= 4.057454330797D+01 + Symmetry A' SP= 1.914953298903D-14 + Symmetry A" SP= 1.000000000000D+00 + Leave Link 601 at Sat Oct 12 10:09:24 2024, MaxMem= 3355443200 cpu: 0.8 elap: 0.1 + (Enter /usr/local/g16/l9999.exe) + + Test job not archived. + 1\1\GINC-N132\SP\UMP2-FC\CBSB3\C3H7(2)\ALON\12-Oct-2024\0\\#P Geom=All + Check Guess=TCheck SCRF=Check Test MP2/CBSB3 CBSExtrap=(NMin=10,MinPop + )\\TS5\\0,2\C,0,-1.106004,-0.331736,0.\H,0,-1.668461,-0.480455,0.91841 + 5\H,0,-1.668467,-0.480448,-0.918413\H,0,0.,1.367121,0.884049\C,0,0.,0. + 727818,0.000001\H,0,0.,1.367121,-0.884048\C,0,1.106004,-0.331736,0.\H, + 0,0.,-1.198514,-0.000005\H,0,1.668467,-0.480448,-0.918413\H,0,1.668461 + ,-0.480455,0.918415\\Version=EM64L-G16RevC.01\State=2-A"\HF=-117.58317 + 03\MP2=-118.0924253\E2(CBS)=-0.5598836\CBS-Int=-0.5420353\OIii=4.60644 + 48\PUHF=-117.5923259\PMP2-0=-118.099263\S2=0.809948\S2-1=0.779255\S2A= + 0.751129\RMSD=3.777e-09\PG=CS [SG(C1H3),X(C2H4)]\\@ + + + "THE TIME HAS COME", THE WALRUS SAID, + "TO TALK OF MANY THINGS, + OF SHOES AND SHIPS AND SEALING WAX, + OF CABBAGES AND KINGS, + AND WHY THE SEA IS BOILING HOT, + AND WHETHER PIGS HAVE WINGS." + Diagonal vibrational polarizability: + 0.0000000 0.0000000 0.0000000 + 1 imaginary frequencies ignored. + + Complete Basis Set (CBS) Extrapolation: + M. R. Nyden and G. A. Petersson, JCP 75, 1843 (1981) + G. A. Petersson and M. A. Al-Laham, JCP 94, 6081 (1991) + G. A. Petersson, T. Tensfeldt, and J. A. Montgomery, JCP 94, 6091 (1991) + J. A. Montgomery, J. W. Ochterski, and G. A. Petersson, JCP 101, 5900 (1994) + + Temperature= 298.150000 Pressure= 1.000000 + E(ZPE)= 0.082819 E(Thermal)= 0.086990 + E(SCF)= -117.583170 DE(MP2)= -0.509255 + DE(CBS)= -0.050629 DE(MP34)= -0.045700 + DE(CCSD)= -0.016594 DE(Int)= 0.017848 + DE(Empirical)= -0.027243 + CBS-QB3 (0 K)= -118.131923 CBS-QB3 Energy= -118.127752 + CBS-QB3 Enthalpy= -118.126808 CBS-QB3 Free Energy= -118.157809 + + Test job not archived. + 1\1\GINC-N132\Mixed\CBS-QB3\CBS-QB3\C3H7(2)\ALON\12-Oct-2024\0\\#P opt + =(calcfc,maxcycle=100,maxstep=5,noeigentest,tight,ts) guess=mix cbs-qb + 3 integral=(grid=ultrafine, Acc2E=12) IOp(2/9=2000) scf=(direct,tight) + \\TS5\\0,2\C,0,-1.106004,-0.331736,0.\H,0,-1.668461,-0.480455,0.918415 + \H,0,-1.668467,-0.480448,-0.918413\H,0,0.,1.367121,0.884049\C,0,0.,0.7 + 27818,0.000001\H,0,0.,1.367121,-0.884048\C,0,1.106004,-0.331736,0.\H,0 + ,0.,-1.198514,-0.000005\H,0,1.668467,-0.480448,-0.918413\H,0,1.668461, + -0.480455,0.918415\\Version=EM64L-G16RevC.01\State=2-A"\HF/CbsB3=-117. + 5831703\E2(CBS)/CbsB3=-0.5598836\CBS-Int/CbsB3=0.0178483\OIii/CbsB3=4. + 6064448\MP2/CbsB4=-117.992378\MP4(SDQ)/CbsB4=-118.0380778\MP4(SDQ)/6-3 + 1+G(d')=-117.9783172\QCISD(T)/6-31+G(d')=-117.9949107\CBSQB3=-118.1319 + 233\FreqCoord=-2.0900446527,-0.6268901857,0.,-3.1529343395,-0.90792836 + 52,1.7355528187,-3.1529456779,-0.9079151371,-1.7355490392,0.,2.5834842 + 691,1.6706104907,0.,1.3753766885,0.0000018897,0.,2.5834842691,-1.67060 + 8601,2.0900446527,-0.6268901857,0.,0.,-2.2648632165,-0.0000094486,3.15 + 29456779,-0.9079151371,-1.7355490392,3.1529343395,-0.9079283652,1.7355 + 528187\PG=CS [SG(C1H3),X(C2H4)]\NImag=1\\0.39207382,0.18931013,0.16999 + 594,0.00000100,-0.00000223,0.60239234,-0.11098645,-0.03214573,0.130257 + 40,0.11534217,-0.02999616,-0.03459425,0.02170733,0.03288155,0.03791396 + ,0.12066921,0.03293314,-0.25542275,-0.13132577,-0.03233615,0.26508147, + -0.11098777,-0.03214486,-0.13025810,0.01111232,0.00105467,0.01505205,0 + 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41913,0.00480801,-0.00203469,0.00246050,0.00015627,-0.00035162,0.00077 + 739,-0.12066921,0.03293314,-0.25542275,0.00178822,-0.00041404,-0.00002 + 171,-0.01505205,0.00203279,-0.01503031,0.13132577,-0.03233615,0.265081 + 47\\0.00000032,0.00000117,0.00000028,0.00000008,-0.00000047,0.00000067 + ,-0.00000007,-0.00000049,-0.00000092,0.,-0.00000006,0.00000011,0.,-0.0 + 0000053,0.00000039,0.,0.00000022,-0.00000054,-0.00000032,0.00000117,0. + 00000028,0.,-0.00000006,-0.00000003,0.00000007,-0.00000049,-0.00000092 + ,-0.00000008,-0.00000047,0.00000067\\\@ + Job cpu time: 0 days 0 hours 2 minutes 20.0 seconds. + Elapsed time: 0 days 0 hours 0 minutes 9.6 seconds. + File lengths (MBytes): RWF= 383 Int= 0 D2E= 0 Chk= 4 Scr= 1 + Normal termination of Gaussian 16 at Sat Oct 12 10:09:25 2024. diff --git a/arc/testing/composite/C3H7/TS6.log b/arc/testing/composite/C3H7/TS6.log new file mode 100755 index 0000000000..a6cfc6c518 --- /dev/null +++ b/arc/testing/composite/C3H7/TS6.log @@ -0,0 +1,806 @@ + Entering Gaussian System, Link 0=g16 + Initial command: + /usr/local/g16/l1.exe "/gtmp/674019.zeus-master/Gau-3039837.inp" -scrdir="/gtmp/674019.zeus-master/" + Entering Link 1 = /usr/local/g16/l1.exe PID= 3039857. + + Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision C.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. + + ****************************************** + Gaussian 16: EM64L-G16RevC.01 3-Jul-2019 + 12-Oct-2024 + ****************************************** + %chk=check.chk + %mem=25600mb + %NProcShared=16 + Will use up to 16 processors via shared memory. + ---------------------------------------------------------------------- + #P opt=(calcfc,maxcycle=100,maxstep=5,noeigentest,tight,ts) guess=mix + cbs-qb3 integral=(grid=ultrafine, Acc2E=12) IOp(2/9=2000) scf=(direct, + tight) + ---------------------------------------------------------------------- + 1/5=1,6=100,7=10,8=5,10=4,11=1,18=20,26=4,38=1/1,3; + 2/9=2000,12=2,17=6,18=5,40=1/2; + 3/5=4,6=6,7=700,11=2,25=1,27=12,30=1,71=2,74=-5,75=-5,140=1/1,2,3; + 4/13=-1/1; + 5/5=2,32=2,38=5,87=12/2; + 8/6=4,10=90,11=11,87=12/1; + 11/6=1,8=1,9=11,15=111,16=1,87=12/1,2,10; + 10/6=1,13=1,87=12/2; + 6/7=2,8=2,9=2,10=2,28=1,87=12/1; + 7/10=1,25=1,87=12/1,2,3,16; + 1/5=1,6=100,7=10,8=5,10=4,11=1,18=20,26=4/3(2); + 2/9=2000/2; + 99//99; + 2/9=2000/2; + 3/5=4,6=6,7=700,11=2,25=1,27=12,30=1,71=1,74=-5,75=-5/1,2,3; + 4/5=5,16=3,69=1/1; + 5/5=2,32=2,38=5,87=12/2; + 7/87=12/1,2,3,16; + 1/5=1,6=100,7=10,8=5,11=1,18=20,26=4/3(-5); + 2/9=2000/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1,87=12/1; + 99/9=1/99; + Leave Link 1 at Sat Oct 12 10:08:18 2024, MaxMem= 3355443200 cpu: 1.0 elap: 0.1 + (Enter /usr/local/g16/l101.exe) + --- + TS6 + --- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + C -1.26317 0.24973 0. + H -1.87359 0.01998 -0.87951 + H -1.04499 1.31826 -0.00002 + H -1.87357 0.02 0.87953 + C -0.00324 -0.57148 0. + H -0.1462 -1.6573 0. + C 1.23089 -0.11643 0. + H 1.43052 1.35463 0. + H 1.53867 2.20642 0. + H 2.18227 -0.63288 0. + + Add virtual bond connecting atoms H8 and C7 Dist= 2.81D+00. + ITRead= 0 0 0 0 0 0 0 0 0 0 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 1 1 1 12 1 12 1 1 1 + AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 + NucSpn= 0 1 1 1 0 1 0 1 1 1 + AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Sat Oct 12 10:08:18 2024, MaxMem= 3355443200 cpu: 2.9 elap: 0.2 + (Enter /usr/local/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.095 calculate D2E/DX2 analytically ! + ! R2 R(1,3) 1.0906 calculate D2E/DX2 analytically ! + ! R3 R(1,4) 1.095 calculate D2E/DX2 analytically ! + ! R4 R(1,5) 1.5039 calculate D2E/DX2 analytically ! + ! R5 R(5,6) 1.0952 calculate D2E/DX2 analytically ! + ! R6 R(5,7) 1.3153 calculate D2E/DX2 analytically ! + ! R7 R(7,8) 1.4846 calculate D2E/DX2 analytically ! + ! R8 R(7,10) 1.0825 calculate D2E/DX2 analytically ! + ! R9 R(8,9) 0.8586 calculate D2E/DX2 analytically ! + ! A1 A(2,1,3) 108.4876 calculate D2E/DX2 analytically ! + ! A2 A(2,1,4) 106.8821 calculate D2E/DX2 analytically ! + ! A3 A(2,1,5) 110.6379 calculate D2E/DX2 analytically ! + ! A4 A(3,1,4) 108.4875 calculate D2E/DX2 analytically ! + ! A5 A(3,1,5) 111.5556 calculate D2E/DX2 analytically ! + ! A6 A(4,1,5) 110.6379 calculate D2E/DX2 analytically ! + ! A7 A(1,5,6) 115.5951 calculate D2E/DX2 analytically ! + ! A8 A(1,5,7) 126.6642 calculate D2E/DX2 analytically ! + ! A9 A(6,5,7) 117.7407 calculate D2E/DX2 analytically ! + ! A10 A(5,7,8) 117.9682 calculate D2E/DX2 analytically ! + ! A11 A(5,7,10) 131.2654 calculate D2E/DX2 analytically ! + ! A12 A(8,7,10) 110.7664 calculate D2E/DX2 analytically ! + ! A13 L(7,8,9,3,-1) 179.5076 calculate D2E/DX2 analytically ! + ! A14 L(7,8,9,3,-2) 179.9999 calculate D2E/DX2 analytically ! + ! D1 D(2,1,5,6) -59.1282 calculate D2E/DX2 analytically ! + ! D2 D(2,1,5,7) 120.8719 calculate D2E/DX2 analytically ! + ! D3 D(3,1,5,6) -179.9991 calculate D2E/DX2 analytically ! + ! D4 D(3,1,5,7) 0.001 calculate D2E/DX2 analytically ! + ! D5 D(4,1,5,6) 59.1301 calculate D2E/DX2 analytically ! + ! D6 D(4,1,5,7) -120.8698 calculate D2E/DX2 analytically ! + ! D7 D(1,5,7,8) 0.0 calculate D2E/DX2 analytically ! + ! D8 D(1,5,7,10) 179.9999 calculate D2E/DX2 analytically ! + ! D9 D(6,5,7,8) -179.9999 calculate D2E/DX2 analytically ! + ! D10 D(6,5,7,10) 0.0 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=5.00D-02 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 100 maximum allowed number of steps= 100. + Search for a saddle point of order 1. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sat Oct 12 10:08:18 2024, MaxMem= 3355443200 cpu: 0.1 elap: 0.0 + (Enter /usr/local/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.263167 0.249728 0.000000 + 2 1 0 -1.873585 0.019978 -0.879508 + 3 1 0 -1.044990 1.318256 -0.000017 + 4 1 0 -1.873568 0.020004 0.879527 + 5 6 0 -0.003237 -0.571480 0.000000 + 6 1 0 -0.146203 -1.657301 0.000001 + 7 6 0 1.230885 -0.116434 0.000000 + 8 1 0 1.430520 1.354633 0.000000 + 9 1 0 1.538667 2.206418 0.000001 + 10 1 0 2.182268 -0.632878 0.000001 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.094956 0.000000 + 3 H 1.090575 1.773584 0.000000 + 4 H 1.094957 1.759035 1.773583 0.000000 + 5 C 1.503930 2.149781 2.157858 2.149781 0.000000 + 6 H 2.210061 2.563328 3.108337 2.563339 1.095192 + 7 C 2.520788 3.229532 2.690342 3.229522 1.315342 + 8 H 2.911488 3.670415 2.475777 3.670395 2.401160 + 9 H 3.417442 4.146989 2.732053 4.146965 3.177135 + 10 H 3.556686 4.201155 3.771222 4.201146 2.186367 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 2.066553 0.000000 + 8 H 3.399677 1.484551 0.000000 + 9 H 4.215105 2.343154 0.858623 0.000000 + 10 H 2.543859 1.082517 2.124929 2.911327 0.000000 + Stoichiometry C3H7(2) + Framework group C1[X(C3H7)] + Deg. of freedom 24 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.263167 0.249728 -0.000000 + 2 1 0 -1.873585 0.019978 -0.879508 + 3 1 0 -1.044990 1.318256 -0.000017 + 4 1 0 -1.873568 0.020004 0.879527 + 5 6 0 -0.003237 -0.571480 -0.000000 + 6 1 0 -0.146203 -1.657301 0.000001 + 7 6 0 1.230885 -0.116434 -0.000000 + 8 1 0 1.430520 1.354633 -0.000000 + 9 1 0 1.538667 2.206418 0.000001 + 10 1 0 2.182268 -0.632878 0.000001 + --------------------------------------------------------------------- + Rotational constants (GHZ): 28.5240397 8.9407546 7.1055490 + Leave Link 202 at Sat Oct 12 10:08:18 2024, MaxMem= 3355443200 cpu: 0.0 elap: 0.0 + (Enter /usr/local/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 99 symmetry adapted cartesian basis functions of A symmetry. + There are 96 symmetry adapted basis functions of A symmetry. + 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 74.3354474268 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Sat Oct 12 10:08:18 2024, MaxMem= 3355443200 cpu: 0.2 elap: 0.0 + (Enter /usr/local/g16/l302.exe) + Baa -0.0037 -1.960 -0.699 -0.654 0.3861 0.1261 0.9138 + 4 H(1) Bbb -0.0031 -1.629 -0.581 -0.543 -0.1308 0.9881 -0.0811 + Bcc 0.0067 3.589 1.281 1.197 0.9131 0.0882 -0.3980 + + Baa -0.1199 -16.091 -5.742 -5.367 0.0000 0.0000 1.0000 + 5 C(13) Bbb 0.0119 1.591 0.568 0.531 -0.4668 0.8844 -0.0000 + Bcc 0.1081 14.499 5.174 4.836 0.8844 0.4668 -0.0000 + + Baa -0.0084 -4.459 -1.591 -1.487 0.0000 -0.0000 1.0000 + 6 H(1) Bbb -0.0022 -1.152 -0.411 -0.384 -0.5704 0.8214 0.0000 + Bcc 0.0105 5.611 2.002 1.872 0.8214 0.5704 0.0000 + + Baa -0.4464 -59.907 -21.376 -19.983 0.9934 -0.1148 0.0000 + 7 C(13) Bbb -0.3149 -42.260 -15.080 -14.097 -0.0000 0.0000 1.0000 + Bcc 0.7614 102.167 36.456 34.079 0.1148 0.9934 -0.0000 + + Baa -0.1087 -58.020 -20.703 -19.353 0.9914 -0.1312 0.0000 + 8 H(1) Bbb -0.1056 -56.364 -20.112 -18.801 -0.0000 -0.0000 1.0000 + Bcc 0.2144 114.384 40.815 38.154 0.1312 0.9914 0.0000 + + Baa -0.0005 -0.282 -0.101 -0.094 0.4748 0.8801 0.0000 + 9 H(1) Bbb 0.0002 0.113 0.040 0.038 0.8801 -0.4748 -0.0000 + Bcc 0.0003 0.168 0.060 0.056 0.0000 -0.0000 1.0000 + + Baa -0.0442 -23.581 -8.414 -7.866 -0.0000 0.0000 1.0000 + 10 H(1) Bbb -0.0136 -7.278 -2.597 -2.428 0.4875 0.8731 0.0000 + Bcc 0.0578 30.859 11.011 10.293 0.8731 -0.4875 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Sat Oct 12 10:09:04 2024, MaxMem= 3355443200 cpu: 2.3 elap: 0.2 + (Enter /usr/local/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral second derivatives. + Leave Link 701 at Sat Oct 12 10:09:04 2024, MaxMem= 3355443200 cpu: 3.7 elap: 0.2 + (Enter /usr/local/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sat Oct 12 10:09:04 2024, MaxMem= 3355443200 cpu: 0.1 elap: 0.0 + (Enter /usr/local/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Sat Oct 12 10:09:11 2024, MaxMem= 3355443200 cpu: 107.9 elap: 6.8 + (Enter /usr/local/g16/l716.exe) + Dipole =-2.56870566D-01-3.64890946D-01 1.21873131D-06 + Polarizability= 5.11110598D+01 8.28731846D+00 5.23582509D+01 + -8.62715054D-06 1.12596684D-05 2.34967221D+01 + Full mass-weighted force constant matrix: + Low frequencies --- -913.6276 -7.2795 -3.6477 -0.0005 -0.0005 0.0003 + Low frequencies --- 10.9964 176.8471 249.0053 + ****** 1 imaginary frequencies (negative Signs) ****** + Diagonal vibrational polarizability: + 1.9407366 1.0321876 4.1707578 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A A A + Frequencies -- -913.6276 176.8466 249.0051 + Red. masses -- 1.1310 1.0200 1.7328 + Frc consts -- 0.5562 0.0188 0.0633 + IR Inten -- 7.7498 0.0757 0.1050 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.05 + 2 1 0.00 0.00 -0.00 0.26 0.37 -0.27 0.21 0.02 -0.20 + 3 1 -0.00 0.00 -0.00 0.00 0.00 0.51 -0.00 -0.00 0.01 + 4 1 0.00 0.00 0.00 -0.26 -0.37 -0.27 -0.21 -0.02 -0.20 + 5 6 -0.01 -0.01 0.00 -0.00 0.00 0.03 -0.00 0.00 0.17 + 6 1 -0.04 -0.02 0.00 -0.00 0.00 0.03 0.00 0.00 0.50 + 7 6 -0.01 -0.10 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.19 + 8 1 0.13 0.92 0.00 0.00 0.00 -0.19 0.00 -0.00 0.16 + 9 1 0.05 0.34 0.00 0.00 0.00 -0.38 0.00 -0.00 0.69 + 10 1 0.07 0.06 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 -0.13 + 4 5 6 + A A A + Frequencies -- 250.4739 479.2246 616.2607 + Red. masses -- 1.1558 2.2504 1.1137 + Frc consts -- 0.0427 0.3045 0.2492 + IR Inten -- 2.7530 2.6363 50.7861 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.07 -0.06 0.00 -0.13 -0.01 -0.00 0.00 -0.00 0.00 + 2 1 -0.05 -0.13 0.00 -0.06 -0.24 0.01 -0.18 0.15 0.09 + 3 1 -0.18 -0.04 -0.00 -0.51 0.07 -0.00 -0.00 0.00 0.18 + 4 1 -0.05 -0.13 -0.00 -0.06 -0.24 -0.01 0.18 -0.15 0.09 + 5 6 -0.01 0.04 -0.00 0.04 0.21 -0.00 -0.00 0.00 -0.09 + 6 1 0.05 0.04 -0.00 -0.04 0.22 -0.00 -0.00 0.00 0.44 + 7 6 -0.00 0.05 0.00 0.17 -0.13 0.00 0.00 -0.00 -0.05 + 8 1 0.38 -0.00 -0.00 0.13 -0.09 -0.00 0.00 0.00 -0.17 + 9 1 0.87 -0.06 -0.00 -0.43 -0.04 -0.00 -0.00 -0.00 0.13 + 10 1 -0.04 -0.02 0.00 -0.01 -0.49 -0.00 -0.00 -0.00 0.77 + 7 8 9 + A A A + Frequencies -- 875.6831 889.2947 932.9826 + Red. masses -- 1.1853 1.3988 1.5544 + Frc consts -- 0.5355 0.6518 0.7972 + IR Inten -- 0.0437 1.6611 5.2128 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.00 -0.03 -0.11 0.08 -0.00 0.18 -0.00 -0.00 + 2 1 -0.15 0.11 0.05 -0.09 0.01 0.01 0.26 -0.41 0.04 + 3 1 -0.00 0.00 0.07 -0.23 0.11 0.00 -0.35 0.09 -0.00 + 4 1 0.15 -0.11 0.05 -0.09 0.01 -0.01 0.26 -0.41 -0.04 + 5 6 -0.00 0.00 -0.09 0.05 -0.06 -0.00 -0.06 0.08 0.00 + 6 1 -0.00 0.00 0.73 -0.16 -0.03 0.00 -0.43 0.13 -0.00 + 7 6 -0.00 -0.00 0.08 0.08 -0.07 0.00 -0.08 -0.04 0.00 + 8 1 -0.00 -0.00 0.21 -0.34 -0.08 -0.00 -0.30 -0.01 -0.00 + 9 1 0.00 -0.00 -0.06 0.18 -0.15 0.00 0.14 -0.08 0.00 + 10 1 -0.00 -0.00 -0.57 0.47 0.67 -0.00 0.02 0.19 -0.00 + 10 11 12 + A A A + Frequencies -- 934.5474 1065.9856 1095.8291 + Red. masses -- 1.0648 1.5003 1.1652 + Frc consts -- 0.5479 1.0045 0.8244 + IR Inten -- 8.4278 1.2027 0.4914 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.00 0.00 -0.00 -0.00 -0.15 0.01 0.06 0.00 + 2 1 0.02 -0.01 -0.01 -0.54 0.25 0.17 0.03 -0.14 0.04 + 3 1 -0.00 0.00 -0.01 -0.00 0.00 0.32 -0.27 0.12 -0.00 + 4 1 -0.02 0.01 -0.01 0.54 -0.25 0.17 0.03 -0.14 -0.04 + 5 6 -0.00 0.00 0.01 0.00 -0.00 0.14 0.00 -0.09 -0.00 + 6 1 -0.00 0.00 0.02 -0.00 -0.00 -0.28 -0.20 -0.06 0.00 + 7 6 -0.00 -0.00 -0.07 0.00 0.00 -0.02 -0.02 0.04 -0.00 + 8 1 -0.00 -0.00 0.86 0.00 -0.00 0.03 0.81 -0.11 0.00 + 9 1 0.00 -0.00 -0.44 -0.00 0.00 -0.01 -0.32 0.05 -0.00 + 10 1 0.00 0.00 0.23 0.00 0.00 -0.11 0.07 0.20 0.00 + 13 14 15 + A A A + Frequencies -- 1148.7242 1281.8493 1409.3307 + Red. masses -- 1.5503 1.2086 1.2376 + Frc consts -- 1.2053 1.1701 1.4483 + IR Inten -- 1.5967 10.1599 2.9151 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.01 -0.13 0.00 0.02 0.05 -0.00 -0.12 0.07 0.00 + 2 1 0.01 0.16 -0.07 0.06 -0.12 0.02 0.42 -0.33 -0.25 + 3 1 0.50 -0.23 0.00 -0.11 0.08 -0.00 0.52 -0.07 -0.00 + 4 1 0.01 0.16 0.07 0.06 -0.12 -0.02 0.42 -0.33 0.25 + 5 6 -0.08 0.15 -0.00 -0.02 0.04 0.00 0.01 -0.01 0.00 + 6 1 -0.15 0.15 -0.00 0.92 -0.09 0.00 -0.04 -0.01 -0.00 + 7 6 -0.01 -0.06 0.00 -0.08 -0.08 0.00 0.00 0.01 -0.00 + 8 1 0.37 -0.14 0.00 0.07 -0.06 0.00 -0.01 0.00 -0.00 + 9 1 -0.15 -0.10 -0.00 -0.04 -0.11 -0.00 0.01 0.01 0.00 + 10 1 0.29 0.52 -0.00 0.06 0.21 0.00 -0.02 -0.04 -0.00 + 16 17 18 + A A A + Frequencies -- 1484.1438 1486.6605 1673.9372 + Red. masses -- 1.0442 1.0651 5.3900 + Frc consts -- 1.3552 1.3870 8.8985 + IR Inten -- 8.8994 11.4258 4.9972 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.00 -0.05 0.02 0.05 -0.00 -0.06 0.01 -0.00 + 2 1 0.06 -0.49 0.05 -0.37 -0.36 0.36 -0.23 0.01 0.12 + 3 1 0.00 0.00 0.72 0.44 -0.06 -0.00 0.22 -0.05 -0.00 + 4 1 -0.06 0.49 0.05 -0.37 -0.36 -0.36 -0.23 0.01 -0.12 + 5 6 -0.00 -0.00 -0.02 -0.03 0.00 -0.00 0.50 0.10 -0.00 + 6 1 -0.00 -0.00 0.04 -0.01 -0.00 -0.00 -0.34 0.23 -0.00 + 7 6 0.00 0.00 0.00 0.03 0.01 0.00 -0.36 -0.11 0.00 + 8 1 -0.00 0.00 0.01 -0.02 0.00 -0.00 0.09 -0.00 0.00 + 9 1 0.00 0.00 -0.00 0.01 0.03 0.00 -0.07 -0.29 -0.00 + 10 1 -0.00 -0.00 0.00 0.03 -0.01 0.00 -0.38 0.09 -0.00 + 19 20 21 + A A A + Frequencies -- 2255.4471 3020.9008 3035.7537 + Red. masses -- 1.0487 1.0384 1.0815 + Frc consts -- 3.1431 5.5832 5.8722 + IR Inten -- 78.3708 23.5960 14.1185 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.00 0.00 0.05 -0.01 -0.00 -0.00 0.01 0.00 + 2 1 -0.00 0.00 0.00 -0.35 -0.14 -0.53 0.04 0.01 0.05 + 3 1 -0.01 0.00 -0.00 0.09 0.37 -0.00 -0.03 -0.16 0.00 + 4 1 -0.00 0.00 -0.00 -0.35 -0.14 0.53 0.04 0.01 -0.05 + 5 6 0.02 0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.08 0.00 + 6 1 0.00 0.03 0.00 0.02 0.14 -0.00 0.13 0.97 -0.00 + 7 6 -0.02 -0.05 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 + 8 1 -0.04 -0.41 -0.00 0.00 0.00 -0.00 0.00 0.02 0.00 + 9 1 0.11 0.90 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 + 10 1 0.02 0.04 -0.00 0.00 0.00 -0.00 0.07 -0.03 0.00 + 22 23 24 + A A A + Frequencies -- 3066.4348 3117.3515 3202.2337 + Red. masses -- 1.0998 1.0999 1.1000 + Frc consts -- 6.0928 6.2977 6.6460 + IR Inten -- 21.9845 16.7605 2.7194 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.00 -0.09 -0.04 -0.08 -0.00 0.00 0.00 -0.00 + 2 1 0.40 0.16 0.56 0.14 0.04 0.22 -0.01 -0.00 -0.01 + 3 1 -0.00 -0.00 -0.02 0.19 0.90 -0.00 0.00 -0.01 0.00 + 4 1 -0.40 -0.16 0.56 0.14 0.04 -0.22 -0.01 -0.00 0.01 + 5 6 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.01 0.01 -0.00 + 6 1 0.00 0.00 0.00 0.01 0.11 0.00 -0.01 -0.07 0.00 + 7 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.08 0.03 -0.00 + 8 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 + 9 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 + 10 1 0.00 -0.00 -0.00 0.02 -0.01 -0.00 0.88 -0.46 0.00 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 6 and mass 12.00000 + Atom 2 has atomic number 1 and mass 1.00783 + Atom 3 has atomic number 1 and mass 1.00783 + Atom 4 has atomic number 1 and mass 1.00783 + Atom 5 has atomic number 6 and mass 12.00000 + Atom 6 has atomic number 1 and mass 1.00783 + Atom 7 has atomic number 6 and mass 12.00000 + Atom 8 has atomic number 1 and mass 1.00783 + Atom 9 has atomic number 1 and mass 1.00783 + Atom 10 has atomic number 1 and mass 1.00783 + Molecular mass: 43.05478 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 63.27088 201.85558 253.99040 + X 0.99750 0.07060 -0.00000 + Y -0.07060 0.99750 -0.00000 + Z 0.00000 0.00000 1.00000 + This molecule is an asymmetric top. + Rotational symmetry number 1. + Rotational temperatures (Kelvin) 1.36894 0.42909 0.34101 + Rotational constants (GHZ): 28.52404 8.94075 7.10555 + 1 imaginary frequencies ignored. + Zero-point vibrational energy 201863.3 (Joules/Mol) + 48.24648 (Kcal/Mol) + Warning -- explicit consideration of 5 degrees of freedom as + vibrations may cause significant error + Vibrational temperatures: 254.44 358.26 360.38 689.50 886.66 + (Kelvin) 1259.91 1279.50 1342.35 1344.61 1533.72 + 1576.65 1652.76 1844.30 2027.71 2135.35 + 2138.97 2408.42 3245.09 4346.40 4367.77 + 4411.92 4485.17 4607.30 + + Zero-point correction= 0.076886 (Hartree/Particle) + Thermal correction to Energy= 0.081998 + Thermal correction to Enthalpy= 0.082942 + Thermal correction to Gibbs Free Energy= 0.050134 + Sum of electronic and zero-point Energies= -118.350446 + Sum of electronic and thermal Energies= -118.345334 + Sum of electronic and thermal Enthalpies= -118.344390 + Sum of electronic and thermal Free Energies= -118.377198 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 51.455 16.910 69.051 + Electronic 0.000 0.000 1.377 + Translational 0.889 2.981 37.206 + Rotational 0.889 2.981 22.699 + Vibrational 49.677 10.948 7.769 + Vibration 1 0.628 1.871 2.361 + Vibration 2 0.662 1.764 1.738 + Vibration 3 0.663 1.762 1.727 + Vibration 4 0.836 1.296 0.712 + Vibration 5 0.976 0.998 0.423 + Q Log10(Q) Ln(Q) + Total Bot 0.871201D-23 -23.059881 -53.097339 + Total V=0 0.201852D+13 12.305033 28.333385 + Vib (Bot) 0.192409D-34 -34.715774 -79.936023 + Vib (Bot) 1 0.113696D+01 0.055745 0.128357 + Vib (Bot) 2 0.784174D+00 -0.105588 -0.243125 + Vib (Bot) 3 0.779034D+00 -0.108444 -0.249701 + Vib (Bot) 4 0.349226D+00 -0.456894 -1.052037 + Vib (Bot) 5 0.238239D+00 -0.622988 -1.434482 + Vib (V=0) 0.445800D+01 0.649140 1.494701 + Vib (V=0) 1 0.174204D+01 0.241059 0.555059 + Vib (V=0) 2 0.143002D+01 0.155341 0.357685 + Vib (V=0) 3 0.142569D+01 0.154024 0.354653 + Vib (V=0) 4 0.110988D+01 0.045278 0.104256 + Vib (V=0) 5 0.105386D+01 0.022782 0.052457 + Electronic 0.200000D+01 0.301030 0.693147 + Translational 0.111042D+08 7.045486 16.222831 + Rotational 0.203881D+05 4.309377 9.922706 + + TS6 + IR Spectrum + + 3 3 333 2 1 11 1 1 1 11 + 2 1 000 2 6 44 4 2 1 00 99 88 6 4 22 1 + 0 1 632 5 7 88 0 8 4 96 33 87 1 7 54 7 + 2 7 661 5 4 74 9 2 9 66 53 96 6 9 09 7 + + X X XXX X X XX X X X XX XX X X X XX X + X XXX X XX X X X + X XXX X X X X + X XXX X X + X X X X + X X X X + X X + X X + X X + X X + X X + X X + X X + X + X + X + X + X + X + X + + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000000518 0.000000547 0.000000132 + 2 1 -0.000000325 0.000000254 -0.000000441 + 3 1 0.000000097 0.000000025 -0.000000011 + 4 1 -0.000000290 0.000000160 0.000000309 + 5 6 -0.000000591 -0.000000080 0.000000027 + 6 1 -0.000000401 -0.000000218 0.000000026 + 7 6 0.000000500 0.000000007 -0.000000029 + 8 1 0.000000347 -0.000000771 -0.000000001 + 9 1 0.000000453 0.000000217 -0.000000013 + 10 1 -0.000000308 -0.000000141 0.000000001 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000000771 RMS 0.000000319 + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.493216D+00 + 2 0.429377D-01 0.554651D+00 + 3 0.000000D+00 0.000000D+00 0.525473D+00 + 4 -0.119475D+00 -0.316841D-01 -0.115929D+00 0.134655D+00 + 5 -0.298373D-01 -0.605315D-01 -0.446588D-01 0.312660D-01 0.602978D-01 + 6 -0.114709D+00 -0.456875D-01 -0.212139D+00 0.126015D+00 0.501263D-01 + 7 -0.596653D-01 -0.577514D-01 0.000000D+00 -0.404032D-02 -0.165721D-01 + 8 -0.543353D-01 -0.302442D+00 0.410672D-05 -0.125718D-02 -0.503618D-02 + 9 0.000000D+00 0.418844D-05 -0.478811D-01 -0.473368D-02 -0.261138D-01 + 10 -0.119470D+00 -0.316798D-01 0.115927D+00 0.105572D-01 0.410002D-02 + 11 -0.298329D-01 -0.605287D-01 0.446546D-01 0.410032D-02 0.935983D-03 + 12 0.114707D+00 0.456836D-01 -0.212145D+00 0.144002D-01 0.617542D-02 + 13 -0.160902D+00 0.607534D-01 0.000000D+00 -0.212674D-01 0.103407D-01 + 14 0.618239D-01 -0.125492D+00 0.000000D+00 -0.586640D-02 0.474379D-02 + 15 0.000000D+00 0.000000D+00 -0.696625D-01 -0.215815D-01 0.160188D-01 + 16 0.403774D-02 0.265611D-01 0.000000D+00 0.869257D-03 -0.772554D-03 + 17 -0.285107D-02 -0.161121D-01 0.000000D+00 0.115543D-03 0.408300D-03 + 18 0.000000D+00 0.000000D+00 0.593016D-02 0.115306D-02 -0.574213D-03 + 19 -0.368742D-01 -0.456365D-02 0.000000D+00 -0.469279D-03 0.125715D-02 + 20 0.985274D-02 0.125682D-01 0.000000D+00 0.357290D-02 -0.131937D-02 + 21 0.000000D+00 0.000000D+00 0.137447D-02 -0.827860D-03 0.897482D-04 + 22 0.168665D-03 -0.166493D-02 0.000000D+00 -0.574844D-04 0.248972D-04 + 23 0.331682D-02 -0.133347D-02 0.000000D+00 0.547509D-04 -0.161890D-03 + 24 0.000000D+00 0.000000D+00 -0.251800D-02 -0.473002D-03 -0.108637D-03 + 25 -0.243711D-03 0.544406D-03 0.000000D+00 0.553984D-05 -0.646391D-04 + 26 -0.647746D-03 0.968512D-03 0.000000D+00 -0.550668D-04 0.234052D-03 + 27 0.000000D+00 0.000000D+00 -0.600031D-04 -0.405536D-04 -0.142902D-05 + 28 -0.793292D-03 -0.345260D-02 0.000000D+00 -0.777930D-03 0.257889D-03 + 6 H 0.004565 -0.009900 0.001168 -0.002379 + 7 C 1.696447 -0.040668 -0.183226 -0.017031 + 8 H -0.040668 -0.377751 0.088865 0.027796 + 9 H -0.183226 0.088865 0.544808 -0.000503 + 10 H -0.017031 0.027796 -0.000503 -0.024563 + Mulliken charges and spin densities: + 1 2 + 1 C -0.199922 0.079352 + 2 H 0.046614 -0.018046 + 3 H 0.073480 -0.004351 + 4 H 0.046613 -0.018047 + 5 C 0.120390 -0.587334 + 6 H 0.121997 0.087095 + 7 C -0.188603 1.274028 + 8 H -0.123147 -0.284275 + 9 H -0.007856 0.490149 + 10 H 0.110436 -0.018571 + Sum of Mulliken charges = -0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C -0.033216 0.038908 + 5 C 0.242387 -0.500239 + 7 C -0.209171 1.461331 + Electronic spatial extent (au): = 232.9756 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.6136 Y= -0.9296 Z= 0.0000 Tot= 1.1139 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -20.3809 YY= -22.1414 ZZ= -23.3506 + XY= -1.3299 XZ= 0.0000 YZ= -0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.5767 YY= -0.1837 ZZ= -1.3930 + XY= -1.3299 XZ= 0.0000 YZ= -0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -0.2883 YYY= -6.6119 ZZZ= 0.0000 XYY= -3.2142 + XXY= -4.5626 XXZ= -0.0000 XZZ= -3.5555 YZZ= -0.7171 + YYZ= -0.0000 XYZ= -0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -199.4511 YYYY= -104.3531 ZZZZ= -34.0437 XXXY= -11.9130 + XXXZ= 0.0001 YYYX= -9.1782 YYYZ= -0.0000 ZZZX= -0.0001 + ZZZY= 0.0000 XXYY= -55.7680 XXZZ= -40.3223 YYZZ= -24.6117 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.9811 + N-N= 7.433544742679D+01 E-N=-4.215332060945D+02 KE= 1.175161651188D+02 + Leave Link 601 at Sat Oct 12 10:09:50 2024, MaxMem= 3355443200 cpu: 0.3 elap: 0.0 + (Enter /usr/local/g16/l9999.exe) + + Test job not archived. + 1\1\GINC-N132\SP\UMP2-FC\CBSB3\C3H7(2)\ALON\12-Oct-2024\0\\#P Geom=All + Check Guess=TCheck SCRF=Check Test MP2/CBSB3 CBSExtrap=(NMin=10,MinPop + )\\TS6\\0,2\C,0,-1.263167,0.249728,0.\H,0,-1.873585,0.019978,-0.879508 + \H,0,-1.04499,1.318256,-0.000017\H,0,-1.873568,0.020004,0.879527\C,0,- + 0.003237,-0.57148,0.\H,0,-0.146203,-1.657301,0.000001\C,0,1.230885,-0. + 116434,0.\H,0,1.43052,1.354633,0.\H,0,1.538667,2.206418,0.000001\H,0,2 + .182268,-0.632878,0.000001\\Version=EM64L-G16RevC.01\State=2-A\HF=-117 + .5736526\MP2=-118.0677762\E2(CBS)=-0.544095\CBS-Int=-0.5263503\OIii=4. + 5611247\PUHF=-117.588689\PMP2-0=-118.0807773\S2=0.942386\S2-1=0.887903 + \S2A=0.76494\RMSD=5.260e-09\PG=C01 [X(C3H7)]\\@ + + + IT'S WHAT A FELLER THINKS HE KNOWS THAT HURTS HIM... + ------ + KIN HUBBARD + Diagonal vibrational polarizability: + 0.0000000 0.0000000 0.0000000 + 1 imaginary frequencies ignored. + + Complete Basis Set (CBS) Extrapolation: + M. R. Nyden and G. A. Petersson, JCP 75, 1843 (1981) + G. A. Petersson and M. A. Al-Laham, JCP 94, 6081 (1991) + G. A. Petersson, T. Tensfeldt, and J. A. Montgomery, JCP 94, 6091 (1991) + J. A. Montgomery, J. W. Ochterski, and G. A. Petersson, JCP 101, 5900 (1994) + + Temperature= 298.150000 Pressure= 1.000000 + E(ZPE)= 0.076117 E(Thermal)= 0.081259 + E(SCF)= -117.573653 DE(MP2)= -0.494124 + DE(CBS)= -0.049971 DE(MP34)= -0.048350 + DE(CCSD)= -0.022427 DE(Int)= 0.017745 + DE(Empirical)= -0.028244 + CBS-QB3 (0 K)= -118.122907 CBS-QB3 Energy= -118.117765 + CBS-QB3 Enthalpy= -118.116821 CBS-QB3 Free Energy= -118.149682 + + Test job not archived. + 1\1\GINC-N132\Mixed\CBS-QB3\CBS-QB3\C3H7(2)\ALON\12-Oct-2024\0\\#P opt + =(calcfc,maxcycle=100,maxstep=5,noeigentest,tight,ts) guess=mix cbs-qb + 3 integral=(grid=ultrafine, Acc2E=12) IOp(2/9=2000) scf=(direct,tight) + \\TS6\\0,2\C,0,-1.263167,0.249728,0.\H,0,-1.873585,0.019978,-0.879508\ + H,0,-1.04499,1.318256,-0.000017\H,0,-1.873568,0.020004,0.879527\C,0,-0 + .003237,-0.57148,0.\H,0,-0.146203,-1.657301,0.000001\C,0,1.230885,-0.1 + 16434,0.\H,0,1.43052,1.354633,0.\H,0,1.538667,2.206418,0.000001\H,0,2. + 182268,-0.632878,0.000001\\Version=EM64L-G16RevC.01\State=2-A\HF/CbsB3 + =-117.5736526\E2(CBS)/CbsB3=-0.544095\CBS-Int/CbsB3=0.0177447\OIii/Cbs + B3=4.5611247\MP2/CbsB4=-117.9659321\MP4(SDQ)/CbsB4=-118.0142823\MP4(SD + Q)/6-31+G(d')=-117.9557535\QCISD(T)/6-31+G(d')=-117.9781802\CBSQB3=-11 + 8.1229074\FreqCoord=-2.3870396796,0.4719175256,0.,-3.5405625211,0.0377 + 529485,-1.6620292444,-1.9747449029,2.4911428021,-0.0000321253,-3.54053 + 03957,0.0378020814,1.6620651492,-0.0061170435,-1.0799406857,0.,-0.2762 + 836286,-3.131844996,0.0000018897,2.3260355408,-0.2200283716,0.,2.70329 + 10157,2.5598853693,0.,2.9076592269,4.1695257363,0.0000018897,4.1238888 + 504,-1.1959660903,0.0000018897\PG=C01 [X(C3H7)]\NImag=1\\0.49321634,0. + 04293765,0.55465076,0.00000065,-0.00000023,0.52547292,-0.11947463,-0.0 + 3168414,-0.11592859,0.13465504,-0.02983730,-0.06053154,-0.04465880,0.0 + 3126598,0.06029779,-0.11470851,-0.04568753,-0.21213876,0.12601504,0.05 + 012631,0.23053783,-0.05966529,-0.05775142,0.00000080,-0.00404032,-0.01 + 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07,-0.00000006,-0.00000007,-0.06966251,-0.02158146,0.01601884,0.003143 + 02,-0.00000045,0.00000021,-0.00089365,0.02158197,-0.01601899,0.0031431 + 8,-0.00000007,-0.00000027,0.13996645,0.00403774,0.02656114,-0.00000012 + ,0.00086926,-0.00077255,-0.00048605,-0.00438387,0.00292908,0.00000003, + 0.00086920,-0.00077254,0.00048607,-0.05215760,-0.03314502,0.00000006,0 + .05936705,-0.00285107,-0.01611213,0.00000007,0.00011554,0.00040830,0.0 + 0043344,0.00332301,-0.00029787,-0.00000003,0.00011556,0.00040823,-0.00 + 043344,-0.02853644,-0.29515102,0.00000021,0.03568671,0.32211437,-0.000 + 00009,-0.00000002,0.00593016,0.00115306,-0.00057421,0.00025804,0.00000 + 001,0.00000004,0.00182218,-0.00115306,0.00057428,0.00025801,0.00000008 + ,0.00000019,-0.03905745,0.,-0.00000027,0.01857114,-0.03687420,-0.00456 + 365,0.00000010,-0.00046928,0.00125715,0.00077900,0.00194953,-0.0016339 + 7,-0.00000003,-0.00046919,0.00125704,-0.00077908,-0.51611388,-0.166829 + 98,0.00000002,-0.00825850,-0.00738103,0.00000001,0.85281104,0.00985274 + ,0.01256824,-0.00000004,0.00357290,-0.00131937,0.00052675,0.00077912,0 + .00044274,0.,0.00357286,-0.00131932,-0.00052676,-0.13518671,-0.1310029 + 5,0.00000007,-0.03151497,-0.01522964,0.00000002,0.02072761,0.22673452, + 0.00000009,0.00000002,0.00137447,-0.00082786,0.00008975,-0.00002883,0. + ,-0.00000003,-0.00045039,0.00082782,-0.00008979,-0.00002882,-0.0000000 + 8,0.00000006,-0.03858819,0.00000002,0.00000002,0.01406329,0.00000026,- + 0.00000017,0.05827799,0.00016867,-0.00166493,0.,-0.00005748,0.00002490 + ,0.00005249,-0.00017105,0.00018101,0.,-0.00005749,0.00002489,-0.000052 + 49,-0.00219825,-0.00960634,0.,-0.00120670,-0.00041971,0.,-0.01774263,0 + .01692692,0.,0.03538659,0.00331682,-0.00133347,0.,0.00005475,-0.000161 + 89,0.00009916,0.00068544,0.00058340,0.,0.00005475,-0.00016190,-0.00009 + 915,-0.01005449,-0.01304190,0.00000001,0.00033955,0.00312544,-0.000000 + 03,0.02442051,0.08845465,0.00000004,-0.00468956,0.00858480,0.,-0.00000 + 004,-0.00251800,-0.00047300,-0.00010864,0.00000787,0.,0.00000002,0.000 + 18100,0.00047301,0.00010864,0.00000786,-0.00000002,0.00000001,0.002410 + 07,0.,0.,0.00329672,0.00000002,0.00000010,-0.01737145,0.00000002,0.000 + 00002,0.02497982,-0.00024371,0.00054441,0.,0.00000554,-0.00006464,0.00 + 002513,-0.00014182,-0.00036601,0.,0.00000553,-0.00006463,-0.00002512,0 + .00083150,0.00086287,0.,-0.00001827,0.00002850,0.,0.00366237,-0.009963 + 48,0.,-0.01510186,-0.00802653,-0.00000003,0.01065682,-0.00064775,0.000 + 96851,0.,-0.00005507,0.00023405,-0.00002207,-0.00090857,0.00030038,0., + -0.00005508,0.00023405,0.00002206,0.00407934,0.00027787,0.,-0.00162061 + ,-0.00143711,0.00000001,-0.01314513,-0.07672041,-0.00000004,-0.0074621 + 1,-0.07648363,-0.00000013,0.01813603,0.15173508,0.,0.,-0.00006000,-0.0 + 0004055,-0.00000143,0.00002581,0.,0.,-0.00001010,0.00004055,0.00000143 + ,0.00002581,0.,0.,-0.00089130,0.,0.,-0.00017880,-0.00000002,-0.0000000 + 9,0.00730610,-0.00000001,-0.00000007,-0.01245815,0.00000002,0.00000016 + ,0.00736149,-0.00079329,-0.00345260,-0.00000003,-0.00077793,0.00025789 + ,0.00009334,0.00030765,0.00005101,0.,-0.00077791,0.00025787,-0.0000933 + 2,-0.01241572,0.01907075,-0.00000001,0.00088169,-0.00008107,0.,-0.2784 + 9526,0.12123302,-0.00000025,0.00098020,-0.00610124,0.,0.00034390,0.001 + 67893,0.,0.29074666,-0.00042684,-0.00174767,0.00000004,-0.00024671,0.0 + 0042908,-0.00002611,-0.00017692,0.00035896,-0.00000001,-0.00024671,0.0 + 0042907,0.00002609,-0.01978736,0.00898796,-0.00000001,0.00230922,0.002 + 17143,0.,0.14589145,-0.10260845,0.00000014,0.00668494,-0.00956550,0.,- + 0.00108651,0.00089122,0.,-0.13291455,0.10065390,0.00000002,0.00000008, + 0.01162829,0.00201682,-0.00095341,-0.00028490,0.,-0.00000003,-0.000188 + 99,-0.00201686,0.00095340,-0.00028491,0.00000002,-0.00000002,0.0004303 + 8,0.,0.,-0.00496330,-0.00000029,0.00000011,-0.02455419,0.,0.,0.0014642 + 6,0.,0.,-0.00112085,0.00000027,-0.00000014,0.01787421\\-0.00000052,-0. + 00000055,-0.00000013,0.00000033,-0.00000025,0.00000044,-0.00000010,-0. + 00000002,0.00000001,0.00000029,-0.00000016,-0.00000031,0.00000059,0.00 + 000008,-0.00000003,0.00000040,0.00000022,-0.00000003,-0.00000050,0.,0. + 00000003,-0.00000035,0.00000077,0.,-0.00000045,-0.00000022,0.00000001, + 0.00000031,0.00000014,0.\\\@ + Job cpu time: 0 days 0 hours 2 minutes 35.2 seconds. + Elapsed time: 0 days 0 hours 0 minutes 11.8 seconds. + File lengths (MBytes): RWF= 609 Int= 0 D2E= 0 Chk= 4 Scr= 1 + Normal termination of Gaussian 16 at Sat Oct 12 10:09:50 2024. diff --git a/arc/testing/composite/C3H7/TS7.log b/arc/testing/composite/C3H7/TS7.log new file mode 100755 index 0000000000..0de295c42e --- /dev/null +++ b/arc/testing/composite/C3H7/TS7.log @@ -0,0 +1,688 @@ + Entering Gaussian System, Link 0=g16 + Initial command: + /usr/local/g16/l1.exe "/gtmp/674020.zeus-master/Gau-3039835.inp" -scrdir="/gtmp/674020.zeus-master/" + Entering Link 1 = /usr/local/g16/l1.exe PID= 3039856. + + Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision C.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. + + ****************************************** + Gaussian 16: EM64L-G16RevC.01 3-Jul-2019 + 12-Oct-2024 + ****************************************** + %chk=check.chk + %mem=25600mb + %NProcShared=16 + Will use up to 16 processors via shared memory. + ---------------------------------------------------------------------- + #P opt=(calcfc,maxcycle=100,maxstep=5,noeigentest,tight,ts) guess=mix + cbs-qb3 integral=(grid=ultrafine, Acc2E=12) IOp(2/9=2000) scf=(direct, + tight) + ---------------------------------------------------------------------- + 1/5=1,6=100,7=10,8=5,10=4,11=1,18=20,26=4,38=1/1,3; + 2/9=2000,12=2,17=6,18=5,40=1/2; + 3/5=4,6=6,7=700,11=2,25=1,27=12,30=1,71=2,74=-5,75=-5,140=1/1,2,3; + 4/13=-1/1; + 5/5=2,32=2,38=5,87=12/2; + 8/6=4,10=90,11=11,87=12/1; + 11/6=1,8=1,9=11,15=111,16=1,87=12/1,2,10; + 10/6=1,13=1,87=12/2; + 6/7=2,8=2,9=2,10=2,28=1,87=12/1; + 7/10=1,25=1,87=12/1,2,3,16; + 1/5=1,6=100,7=10,8=5,10=4,11=1,18=20,26=4/3(2); + 2/9=2000/2; + 99//99; + 2/9=2000/2; + 3/5=4,6=6,7=700,11=2,25=1,27=12,30=1,71=1,74=-5,75=-5/1,2,3; + 4/5=5,16=3,69=1/1; + 5/5=2,32=2,38=5,87=12/2; + 7/87=12/1,2,3,16; + 1/5=1,6=100,7=10,8=5,11=1,18=20,26=4/3(-5); + 2/9=2000/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1,87=12/1; + 99/9=1/99; + Leave Link 1 at Sat Oct 12 10:08:18 2024, MaxMem= 3355443200 cpu: 0.6 elap: 0.0 + (Enter /usr/local/g16/l101.exe) + --- + TS7 + --- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + C -1.17944 -0.1453 0. + H -1.19307 -1.05169 -0.80464 + H -1.79054 0.44914 -0.80665 + H -1.79054 0.44915 0.80664 + C 0.19947 0.47588 0. + H 0.22697 1.56189 0. + C 1.33167 -0.21806 0. + H 1.33169 -1.30416 0. + H 2.29834 0.27223 0. + H -1.19307 -1.05168 0.80465 + + ITRead= 0 0 0 0 0 0 0 0 0 0 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 1 1 1 12 1 12 1 1 1 + AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 + NucSpn= 0 1 1 1 0 1 0 1 1 1 + AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Sat Oct 12 10:08:18 2024, MaxMem= 3355443200 cpu: 2.2 elap: 0.2 + (Enter /usr/local/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.2121 calculate D2E/DX2 analytically ! + ! R2 R(1,3) 1.1737 calculate D2E/DX2 analytically ! + ! R3 R(1,4) 1.1737 calculate D2E/DX2 analytically ! + ! R4 R(1,5) 1.5124 calculate D2E/DX2 analytically ! + ! R5 R(1,10) 1.2121 calculate D2E/DX2 analytically ! + ! R6 R(5,6) 1.0864 calculate D2E/DX2 analytically ! + ! R7 R(5,7) 1.3279 calculate D2E/DX2 analytically ! + ! R8 R(7,8) 1.0861 calculate D2E/DX2 analytically ! + ! R9 R(7,9) 1.0839 calculate D2E/DX2 analytically ! + ! A1 A(2,1,3) 85.2179 calculate D2E/DX2 analytically ! + ! A2 A(2,1,4) 146.0106 calculate D2E/DX2 analytically ! + ! A3 A(2,1,5) 108.5055 calculate D2E/DX2 analytically ! + ! A4 A(2,1,10) 83.1882 calculate D2E/DX2 analytically ! + ! A5 A(3,1,4) 86.831 calculate D2E/DX2 analytically ! + ! A6 A(3,1,5) 105.4681 calculate D2E/DX2 analytically ! + ! A7 A(3,1,10) 146.0103 calculate D2E/DX2 analytically ! + ! A8 A(4,1,5) 105.468 calculate D2E/DX2 analytically ! + ! A9 A(4,1,10) 85.2178 calculate D2E/DX2 analytically ! + ! A10 A(5,1,10) 108.5057 calculate D2E/DX2 analytically ! + ! A11 A(1,5,6) 115.7015 calculate D2E/DX2 analytically ! + ! A12 A(1,5,7) 124.2444 calculate D2E/DX2 analytically ! + ! A13 A(6,5,7) 120.0541 calculate D2E/DX2 analytically ! + ! A14 A(5,7,8) 121.5056 calculate D2E/DX2 analytically ! + ! A15 A(5,7,9) 121.6016 calculate D2E/DX2 analytically ! + ! A16 A(8,7,9) 116.8928 calculate D2E/DX2 analytically ! + ! D1 D(2,1,5,6) 135.5695 calculate D2E/DX2 analytically ! + ! D2 D(2,1,5,7) -44.4305 calculate D2E/DX2 analytically ! + ! D3 D(3,1,5,6) 45.489 calculate D2E/DX2 analytically ! + ! D4 D(3,1,5,7) -134.511 calculate D2E/DX2 analytically ! + ! D5 D(4,1,5,6) -45.4886 calculate D2E/DX2 analytically ! + ! D6 D(4,1,5,7) 134.5114 calculate D2E/DX2 analytically ! + ! D7 D(10,1,5,6) -135.569 calculate D2E/DX2 analytically ! + ! D8 D(10,1,5,7) 44.431 calculate D2E/DX2 analytically ! + ! D9 D(1,5,7,8) 0.0 calculate D2E/DX2 analytically ! + ! D10 D(1,5,7,9) 180.0 calculate D2E/DX2 analytically ! + ! D11 D(6,5,7,8) 180.0 calculate D2E/DX2 analytically ! + ! D12 D(6,5,7,9) 0.0 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=5.00D-02 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 100 maximum allowed number of steps= 100. + Search for a saddle point of order 1. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sat Oct 12 10:08:18 2024, MaxMem= 3355443200 cpu: 0.1 elap: 0.0 + (Enter /usr/local/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.179436 -0.145304 0.000000 + 2 1 0 -1.193067 -1.051687 -0.804643 + 3 1 0 -1.790543 0.449142 -0.806646 + 4 1 0 -1.790544 0.449149 0.806640 + 5 6 0 0.199469 0.475880 0.000000 + 6 1 0 0.226966 1.561889 0.000000 + 7 6 0 1.331671 -0.218057 0.000000 + 8 1 0 1.331691 -1.304160 0.000000 + 9 1 0 2.298341 0.272233 0.000000 + 10 1 0 -1.193073 -1.051682 0.804651 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.212092 0.000000 + 3 H 1.173668 1.615385 0.000000 + 4 H 1.173668 2.281605 1.613286 0.000000 + 5 C 1.512365 2.218123 2.147450 2.147448 0.000000 + 6 H 2.211894 3.081351 2.441153 2.441148 1.086357 + 7 C 2.512161 2.777893 3.293031 3.293032 1.327942 + 8 H 2.765629 2.661878 3.670571 3.670574 2.109613 + 9 H 3.502752 3.819705 4.171444 4.171444 2.108728 + 10 H 1.212093 1.609294 2.281605 1.615385 2.218126 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 2.094894 0.000000 + 8 H 3.071588 1.086103 0.000000 + 9 H 2.440042 1.083898 1.849169 0.000000 + 10 H 3.081352 2.777900 2.661887 3.819710 0.000000 + Stoichiometry C3H7(2) + Framework group C1[X(C3H7)] + Deg. of freedom 24 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.179436 -0.145304 -0.000000 + 2 1 0 -1.193067 -1.051687 -0.804643 + 3 1 0 -1.790543 0.449142 -0.806646 + 4 1 0 -1.790544 0.449149 0.806640 + 5 6 0 0.199469 0.475880 -0.000000 + 6 1 0 0.226966 1.561889 -0.000000 + 7 6 0 1.331671 -0.218057 -0.000000 + 8 1 0 1.331691 -1.304160 -0.000000 + 9 1 0 2.298341 0.272233 -0.000000 + 10 1 0 -1.193073 -1.051682 0.804651 + --------------------------------------------------------------------- + Rotational constants (GHZ): 38.7846880 8.7952894 7.7443921 + Leave Link 202 at Sat Oct 12 10:08:18 2024, MaxMem= 3355443200 cpu: 0.0 elap: 0.0 + (Enter /usr/local/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 99 symmetry adapted cartesian basis functions of A symmetry. + There are 96 symmetry adapted basis functions of A symmetry. + 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 76.4456871231 Hartrees. + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Sat Oct 12 10:09:08 2024, MaxMem= 3355443200 cpu: 2.4 elap: 0.2 + (Enter /usr/local/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral second derivatives. + Leave Link 701 at Sat Oct 12 10:09:08 2024, MaxMem= 3355443200 cpu: 3.5 elap: 0.2 + (Enter /usr/local/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sat Oct 12 10:09:08 2024, MaxMem= 3355443200 cpu: 0.1 elap: 0.0 + (Enter /usr/local/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Sat Oct 12 10:09:15 2024, MaxMem= 3355443200 cpu: 111.8 elap: 7.0 + (Enter /usr/local/g16/l716.exe) + Dipole =-8.05137802D-02 1.00368069D-01-1.74195238D-06 + Polarizability= 5.14152010D+01-7.64500082D+00 4.49755102D+01 + -7.76087589D-06-1.91241261D-05 3.69442190D+01 + Full mass-weighted force constant matrix: + Low frequencies ----1580.3702 -6.0902 -0.2691 -0.0009 -0.0007 0.0003 + Low frequencies --- 3.9659 123.4298 399.6399 + ****** 1 imaginary frequencies (negative Signs) ****** + Diagonal vibrational polarizability: + 2.4524907 7.2315591 20.3103257 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A A A + Frequencies -- -1580.3702 123.4293 399.6399 + Red. masses -- 1.0200 1.1684 1.7785 + Frc consts -- 1.5009 0.0105 0.1674 + IR Inten -- 79.7951 3.6428 1.2264 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 -0.03 -0.00 0.00 -0.02 0.12 -0.03 -0.00 + 2 1 -0.27 0.26 0.42 0.26 -0.23 0.30 0.40 -0.09 0.01 + 3 1 0.11 0.35 -0.22 0.17 -0.25 -0.30 -0.03 -0.27 -0.02 + 4 1 -0.11 -0.35 -0.22 -0.17 0.25 -0.30 -0.03 -0.27 0.02 + 5 6 -0.00 0.00 0.00 0.00 -0.00 0.09 0.01 0.17 -0.00 + 6 1 0.00 0.00 0.02 0.00 -0.00 0.34 0.04 0.17 0.00 + 7 6 -0.00 -0.00 -0.00 0.00 0.00 -0.08 -0.15 -0.06 0.00 + 8 1 -0.00 -0.00 0.00 0.00 0.00 -0.30 -0.52 -0.06 -0.00 + 9 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 -0.39 0.00 + 10 1 0.27 -0.26 0.42 -0.26 0.23 0.30 0.40 -0.09 -0.01 + 4 5 6 + A A A + Frequencies -- 512.0892 688.3485 801.8486 + Red. masses -- 1.2059 1.1672 1.5272 + Frc consts -- 0.1863 0.3258 0.5785 + IR Inten -- 14.9543 110.0893 39.0766 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.00 -0.07 0.00 -0.00 0.10 -0.11 0.18 0.00 + 2 1 0.08 -0.01 0.29 -0.45 -0.15 -0.19 0.29 -0.29 0.13 + 3 1 -0.32 -0.03 0.29 0.08 -0.12 -0.24 -0.11 -0.42 -0.16 + 4 1 0.32 0.03 0.29 -0.08 0.12 -0.24 -0.11 -0.42 0.16 + 5 6 -0.00 -0.00 -0.11 0.00 0.00 -0.07 0.01 -0.03 -0.00 + 6 1 0.00 -0.00 0.32 -0.00 0.00 0.19 0.22 -0.04 0.00 + 7 6 0.00 0.00 0.04 -0.00 -0.00 0.02 0.03 -0.03 0.00 + 8 1 0.00 0.00 -0.28 -0.00 -0.00 -0.33 0.27 -0.03 -0.00 + 9 1 -0.00 0.00 0.50 0.00 -0.00 0.41 -0.07 0.17 0.00 + 10 1 -0.08 0.01 0.29 0.45 0.15 -0.19 0.29 -0.29 -0.13 + 7 8 9 + A A A + Frequencies -- 897.8773 924.7996 928.9707 + Red. masses -- 1.9351 1.1109 1.2733 + Frc consts -- 0.9192 0.5598 0.6474 + IR Inten -- 39.8998 66.6998 35.5662 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.19 0.09 0.00 0.05 -0.02 -0.00 0.00 -0.00 0.08 + 2 1 -0.00 -0.17 0.07 0.34 0.35 -0.11 0.23 0.16 -0.05 + 3 1 0.53 0.06 -0.08 -0.29 0.12 0.11 0.17 0.07 -0.06 + 4 1 0.53 0.06 0.08 -0.29 0.12 -0.11 -0.17 -0.07 -0.06 + 5 6 -0.11 -0.09 -0.00 -0.03 -0.03 0.00 -0.00 -0.00 -0.04 + 6 1 -0.14 -0.10 0.00 0.18 -0.04 -0.00 0.00 -0.00 0.12 + 7 6 -0.14 -0.00 -0.00 -0.05 -0.05 0.00 -0.00 -0.00 -0.13 + 8 1 0.16 0.00 -0.00 0.32 -0.05 -0.00 0.00 -0.00 0.57 + 9 1 -0.32 0.34 0.00 -0.22 0.28 -0.00 -0.00 0.00 0.64 + 10 1 -0.00 -0.17 -0.07 0.34 0.35 0.11 -0.23 -0.16 -0.05 + 10 11 12 + A A A + Frequencies -- 956.7268 1004.1098 1134.8072 + Red. masses -- 1.5986 1.0583 1.5800 + Frc consts -- 0.8621 0.6287 1.1988 + IR Inten -- 8.1748 14.7800 1.9471 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.00 -0.12 -0.00 0.00 -0.01 -0.01 -0.08 0.00 + 2 1 -0.40 -0.26 0.06 -0.11 -0.03 -0.03 -0.36 -0.15 0.01 + 3 1 -0.26 -0.12 0.08 -0.05 -0.06 -0.02 0.05 -0.06 0.01 + 4 1 0.26 0.12 0.08 0.05 0.06 -0.02 0.05 -0.06 -0.01 + 5 6 0.00 0.00 0.16 -0.00 -0.00 -0.06 0.08 0.16 0.00 + 6 1 -0.00 0.00 -0.14 -0.00 -0.00 0.76 0.47 0.16 0.00 + 7 6 0.00 0.00 -0.11 0.00 0.00 0.02 -0.07 -0.08 -0.00 + 8 1 -0.00 0.00 0.45 -0.00 0.00 0.45 0.42 -0.07 0.00 + 9 1 0.00 -0.00 0.27 0.00 -0.00 -0.41 -0.28 0.36 -0.00 + 10 1 0.40 0.26 0.06 0.11 0.03 -0.03 -0.36 -0.15 -0.01 + 13 14 15 + A A A + Frequencies -- 1309.4219 1318.2676 1334.8994 + Red. masses -- 1.0299 1.2461 1.3823 + Frc consts -- 1.0404 1.2758 1.4512 + IR Inten -- 8.9864 0.2202 3.4888 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.00 -0.04 -0.08 -0.06 0.00 0.14 0.05 -0.00 + 2 1 -0.04 -0.39 0.03 0.19 -0.00 -0.04 -0.33 -0.03 0.03 + 3 1 0.42 0.26 0.30 0.26 0.15 -0.09 -0.36 -0.23 0.15 + 4 1 -0.42 -0.26 0.30 0.26 0.15 0.09 -0.36 -0.23 -0.15 + 5 6 0.00 0.00 -0.03 -0.00 -0.05 0.00 -0.01 -0.08 -0.00 + 6 1 0.00 0.00 0.05 0.78 -0.07 -0.00 0.43 -0.10 0.00 + 7 6 -0.00 0.00 0.00 -0.03 0.09 -0.00 -0.01 0.07 0.00 + 8 1 -0.00 0.00 -0.00 -0.30 0.09 0.00 -0.35 0.08 0.00 + 9 1 0.00 -0.00 0.03 0.00 0.01 -0.00 -0.03 0.06 0.00 + 10 1 0.04 0.39 0.03 0.19 -0.00 0.04 -0.33 -0.03 -0.03 + 16 17 18 + A A A + Frequencies -- 1445.3536 1699.6321 1716.1560 + Red. masses -- 1.1959 3.4753 1.0786 + Frc consts -- 1.4720 5.9150 1.8716 + IR Inten -- 1.5909 47.9502 5.2998 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.04 -0.00 -0.00 -0.04 -0.01 -0.00 0.01 -0.01 -0.00 + 2 1 0.05 0.01 -0.00 0.07 -0.13 0.31 0.11 -0.32 0.40 + 3 1 -0.00 0.01 -0.03 -0.16 0.16 0.08 -0.12 0.33 0.30 + 4 1 -0.00 0.01 0.03 -0.16 0.16 -0.08 -0.12 0.33 -0.30 + 5 6 0.12 -0.02 -0.00 0.32 -0.13 -0.00 -0.05 0.03 0.00 + 6 1 -0.29 -0.01 0.00 -0.29 -0.15 0.00 0.07 0.03 -0.00 + 7 6 0.02 -0.03 -0.00 -0.28 0.16 0.00 0.05 -0.03 0.00 + 8 1 -0.62 -0.02 0.00 0.38 0.19 0.00 -0.07 -0.04 0.00 + 9 1 -0.34 0.63 0.00 -0.05 -0.38 -0.00 0.00 0.07 -0.00 + 10 1 0.05 0.01 0.00 0.07 -0.13 -0.31 0.11 -0.32 -0.40 + 19 20 21 + A A A + Frequencies -- 1870.5687 1925.5009 2446.7177 + Red. masses -- 1.0418 1.0395 1.0316 + Frc consts -- 2.1477 2.2708 3.6386 + IR Inten -- 450.6590 460.6368 54.0224 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.03 -0.04 0.00 0.00 -0.00 -0.05 -0.05 -0.00 -0.00 + 2 1 -0.06 0.25 0.49 -0.16 0.33 0.07 -0.01 0.31 0.26 + 3 1 -0.06 -0.01 -0.44 0.35 -0.42 0.25 0.27 -0.29 0.42 + 4 1 -0.06 -0.01 0.44 -0.35 0.42 0.25 0.27 -0.29 -0.42 + 5 6 -0.02 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 + 6 1 0.03 -0.00 0.00 0.00 -0.00 -0.02 0.00 -0.01 -0.00 + 7 6 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 + 8 1 -0.02 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 + 9 1 0.00 0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 + 10 1 -0.06 0.25 -0.49 0.16 -0.33 0.07 -0.01 0.31 -0.26 + 22 23 24 + A A A + Frequencies -- 3125.6764 3147.1377 3211.7256 + Red. masses -- 1.0595 1.0917 1.1150 + Frc consts -- 6.0985 6.3706 6.7762 + IR Inten -- 8.4211 7.6195 17.6309 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 + 2 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 + 3 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 + 4 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 + 5 6 -0.01 -0.01 0.00 0.00 -0.08 0.00 0.00 -0.02 0.00 + 6 1 0.01 0.16 -0.00 0.02 0.97 -0.00 0.00 0.17 -0.00 + 7 6 0.05 -0.04 0.00 -0.00 0.02 -0.00 -0.06 -0.08 0.00 + 8 1 0.01 0.77 -0.00 0.00 -0.23 0.00 -0.01 0.58 -0.00 + 9 1 -0.54 -0.29 -0.00 -0.04 -0.02 0.00 0.71 0.35 0.00 + 10 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 6 and mass 12.00000 + Atom 2 has atomic number 1 and mass 1.00783 + Atom 3 has atomic number 1 and mass 1.00783 + Atom 4 has atomic number 1 and mass 1.00783 + Atom 5 has atomic number 6 and mass 12.00000 + Atom 6 has atomic number 1 and mass 1.00783 + Atom 7 has atomic number 6 and mass 12.00000 + Atom 8 has atomic number 1 and mass 1.00783 + Atom 9 has atomic number 1 and mass 1.00783 + Atom 10 has atomic number 1 and mass 1.00783 + Molecular mass: 43.05478 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 46.53231 205.19407 233.03846 + X 0.99999 0.00396 0.00000 + Y -0.00396 0.99999 0.00000 + Z -0.00000 -0.00000 1.00000 + This molecule is an asymmetric top. + Rotational symmetry number 1. + Rotational temperatures (Kelvin) 1.86137 0.42211 0.37167 + Rotational constants (GHZ): 38.78469 8.79529 7.74439 + 1 imaginary frequencies ignored. + Zero-point vibrational energy 196927.5 (Joules/Mol) + 47.06680 (Kcal/Mol) + Warning -- explicit consideration of 3 degrees of freedom as + vibrations may cause significant error + Vibrational temperatures: 177.59 574.99 736.78 990.38 1153.68 + (Kelvin) 1291.85 1330.58 1336.58 1376.52 1444.69 + 1632.73 1883.97 1896.69 1920.62 2079.54 + 2445.39 2469.17 2691.33 2770.37 3520.28 + 4497.15 4528.03 4620.96 + + Zero-point correction= 0.075006 (Hartree/Particle) + Thermal correction to Energy= 0.079546 + Thermal correction to Enthalpy= 0.080490 + Thermal correction to Gibbs Free Energy= 0.048739 + Sum of electronic and zero-point Energies= -118.297454 + Sum of electronic and thermal Energies= -118.292914 + Sum of electronic and thermal Enthalpies= -118.291970 + Sum of electronic and thermal Free Energies= -118.323721 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 49.916 15.182 66.826 + Electronic 0.000 0.000 1.377 + Translational 0.889 2.981 37.206 + Rotational 0.889 2.981 22.325 + Vibrational 48.138 9.220 5.918 + Vibration 1 0.610 1.929 3.046 + Vibration 2 0.766 1.471 0.964 + Vibration 3 0.867 1.223 0.629 + Q Log10(Q) Ln(Q) + Total Bot 0.381680D-22 -22.418300 -51.620044 + Total V=0 0.120755D+13 12.081905 27.819614 + Vib (Bot) 0.101781D-33 -33.992335 -78.270244 + Vib (Bot) 1 0.165433D+01 0.218622 0.503396 + Vib (Bot) 2 0.446109D+00 -0.350559 -0.807191 + Vib (Bot) 3 0.317486D+00 -0.498275 -1.147321 + Vib (V=0) 0.322010D+01 0.507870 1.169413 + Vib (V=0) 1 0.222824D+01 0.347962 0.801211 + Vib (V=0) 2 0.117008D+01 0.068217 0.157076 + Vib (V=0) 3 0.109228D+01 0.038335 0.088269 + Electronic 0.200000D+01 0.301030 0.693147 + Translational 0.111042D+08 7.045486 16.222831 + Rotational 0.168857D+05 4.227519 9.734222 + 6 H -0.003331 -0.000582 0.001030 0.003879 + 7 C -0.344671 -0.002956 -0.010076 -0.007048 + 8 H -0.002956 0.023533 -0.001159 -0.000311 + 9 H -0.010076 -0.001159 0.026355 0.000482 + 10 H -0.007048 -0.000311 0.000482 0.991433 + Mulliken charges and spin densities: + 1 2 + 1 C -0.253291 -0.608246 + 2 H 0.040482 0.435679 + 3 H 0.043800 0.336968 + 4 H 0.043800 0.336970 + 5 C 0.071222 0.407474 + 6 H 0.121362 -0.032988 + 7 C -0.285441 -0.353636 + 8 H 0.092875 0.018507 + 9 H 0.084710 0.023591 + 10 H 0.040481 0.435681 + Sum of Mulliken charges = -0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C -0.084729 0.937052 + 5 C 0.192585 0.374486 + 7 C -0.107856 -0.311538 + Electronic spatial extent (au): = 216.7295 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.1844 Y= 0.2145 Z= -0.0000 Tot= 0.2829 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -20.9280 YY= -21.2672 ZZ= -24.5789 + XY= -0.2308 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.3301 YY= 0.9908 ZZ= -2.3209 + XY= -0.2308 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 5.8035 YYY= 2.1607 ZZZ= -0.0000 XYY= 2.4348 + XXY= 0.5292 XXZ= -0.0000 XZZ= -0.7283 YZZ= 0.4925 + YYZ= -0.0000 XYZ= -0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -203.2453 YYYY= -66.2135 ZZZZ= -48.0785 XXXY= 1.5828 + XXXZ= 0.0000 YYYX= -2.3534 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -47.0607 XXZZ= -46.3836 YYZZ= -22.0805 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.4495 + N-N= 7.644568712315D+01 E-N=-4.254144471458D+02 KE= 1.173933054014D+02 + Leave Link 601 at Sat Oct 12 10:09:52 2024, MaxMem= 3355443200 cpu: 0.3 elap: 0.0 + (Enter /usr/local/g16/l9999.exe) + + Test job not archived. + 1\1\GINC-N132\SP\UMP2-FC\CBSB3\C3H7(2)\ALON\12-Oct-2024\0\\#P Geom=All + Check Guess=TCheck SCRF=Check Test MP2/CBSB3 CBSExtrap=(NMin=10,MinPop + )\\TS7\\0,2\C,0,-1.179436,-0.145304,0.\H,0,-1.193067,-1.051687,-0.8046 + 43\H,0,-1.790543,0.449142,-0.806646\H,0,-1.790544,0.449149,0.80664\C,0 + ,0.199469,0.47588,0.\H,0,0.226966,1.561889,0.\C,0,1.331671,-0.218057,0 + .\H,0,1.331691,-1.30416,0.\H,0,2.298341,0.272233,0.\H,0,-1.193073,-1.0 + 51682,0.804651\\Version=EM64L-G16RevC.01\State=2-A\HF=-117.5001075\MP2 + =-118.0185096\E2(CBS)=-0.5704152\CBS-Int=-0.5519532\OIii=4.5368441\PUH + F=-117.5113668\PMP2-0=-118.0277557\S2=0.85837\S2-1=0.817876\S2A=0.7582 + 98\RMSD=9.805e-09\PG=C01 [X(C3H7)]\\@ + + + A SLIP OF THE FOOT YOU MAY SOON RECOVER, BUT A SLIP OF THE TONGUE + YOU MAY NEVER GET OVER. -- BEN FRANKLIN + Diagonal vibrational polarizability: + 0.0000000 0.0000000 0.0000000 + 1 imaginary frequencies ignored. + + Complete Basis Set (CBS) Extrapolation: + M. R. Nyden and G. A. Petersson, JCP 75, 1843 (1981) + G. A. Petersson and M. A. Al-Laham, JCP 94, 6081 (1991) + G. A. Petersson, T. Tensfeldt, and J. A. Montgomery, JCP 94, 6091 (1991) + J. A. Montgomery, J. W. Ochterski, and G. A. Petersson, JCP 101, 5900 (1994) + + Temperature= 298.150000 Pressure= 1.000000 + E(ZPE)= 0.074256 E(Thermal)= 0.078823 + E(SCF)= -117.500108 DE(MP2)= -0.518402 + DE(CBS)= -0.052013 DE(MP34)= -0.043621 + DE(CCSD)= -0.020736 DE(Int)= 0.018462 + DE(Empirical)= -0.027302 + CBS-QB3 (0 K)= -118.069464 CBS-QB3 Energy= -118.064897 + CBS-QB3 Enthalpy= -118.063953 CBS-QB3 Free Energy= -118.095749 + + Test job not archived. + 1\1\GINC-N132\Mixed\CBS-QB3\CBS-QB3\C3H7(2)\ALON\12-Oct-2024\0\\#P opt + =(calcfc,maxcycle=100,maxstep=5,noeigentest,tight,ts) guess=mix cbs-qb + 3 integral=(grid=ultrafine, Acc2E=12) IOp(2/9=2000) scf=(direct,tight) + \\TS7\\0,2\C,0,-1.179436,-0.145304,0.\H,0,-1.193067,-1.051687,-0.80464 + 3\H,0,-1.790543,0.449142,-0.806646\H,0,-1.790544,0.449149,0.80664\C,0, + 0.199469,0.47588,0.\H,0,0.226966,1.561889,0.\C,0,1.331671,-0.218057,0. + \H,0,1.331691,-1.30416,0.\H,0,2.298341,0.272233,0.\H,0,-1.193073,-1.05 + 1682,0.804651\\Version=EM64L-G16RevC.01\State=2-A\HF/CbsB3=-117.500107 + 5\E2(CBS)/CbsB3=-0.5704152\CBS-Int/CbsB3=0.0184619\OIii/CbsB3=4.536844 + 1\MP2/CbsB4=-117.912804\MP4(SDQ)/CbsB4=-117.9564249\MP4(SDQ)/6-31+G(d' + )=-117.8986822\QCISD(T)/6-31+G(d')=-117.9194184\CBSQB3=-118.0694644\Fr + eqCoord=-2.2288110215,-0.2745847648,0.,-2.2545698783,-1.9874003988,-1. + 520554898,-3.3836358843,0.848755371,-1.5243400195,-3.383637774,0.84876 + 85991,1.5243286811,0.3769417803,0.8992828682,0.,0.4289035796,2.9515424 + 47,0.,2.516493478,-0.4120680095,0.,2.5165312725,-2.4645052226,0.,4.343 + 2350309,0.5144458121,0.,-2.2545812166,-1.9873909501,1.5205700159\PG=C0 + 1 [X(C3H7)]\NImag=1\\0.41396076,0.06919559,0.20447573,0.00000038,0.000 + 00096,0.14958545,-0.03687562,0.00280080,0.01498557,0.02418540,-0.02537 + 754,-0.02472836,0.00160326,0.00271136,0.06761415,-0.00927115,-0.027542 + 38,-0.00030080,0.00974627,0.00962454,0.05259682,-0.06164555,-0.0108889 + 7,-0.02159064,-0.00021266,0.02168453,0.00355404,0.06595704,0.02213733, + 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,-0.00055666,-0.00007390,-0.00027771,0.00020528,-0.00974646,-0.0096237 + 5,0.05259628\\-0.00000048,-0.00000008,0.00000004,0.00000014,-0.0000000 + 6,0.00000016,0.00000022,-0.00000018,0.00000023,0.00000035,-0.00000022, + -0.00000038,0.00000009,0.00000013,0.00000004,-0.00000015,0.00000028,-0 + .00000001,-0.00000059,-0.00000039,0.,0.00000009,0.00000037,0.,0.000000 + 22,0.00000038,0.,0.00000011,-0.00000022,-0.00000007\\\@ + Job cpu time: 0 days 0 hours 2 minutes 24.1 seconds. + Elapsed time: 0 days 0 hours 0 minutes 11.9 seconds. + File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 4 Scr= 1 + Normal termination of Gaussian 16 at Sat Oct 12 10:09:52 2024. diff --git a/arc/testing/composite/C3H7/iC3H7.gjf b/arc/testing/composite/C3H7/iC3H7.gjf new file mode 100755 index 0000000000..f8a26aaa1e --- /dev/null +++ b/arc/testing/composite/C3H7/iC3H7.gjf @@ -0,0 +1,21 @@ +%chk=check.chk +%mem=25600mb +%NProcShared=16 + +#P opt=(calcfc,maxcycle=100,maxstep=5,tight) guess=mix cbs-qb3 integral=(grid=ultrafine, Acc2E=12) IOp(2/9=2000) scf=(direct,tight) + +iC3H7 + +0 2 +C -4.35179880 0.04736504 -0.09252185 +H -4.18627789 -0.97811756 -0.34920892 +H -3.91540944 0.67694608 -0.83957743 +H -5.40360428 0.23589654 -0.03719468 +C -3.70428605 0.34582291 1.27248736 +H -4.26857293 0.21560610 2.17222282 +C -2.24462207 0.83169562 1.34255021 +H -2.01037962 1.38603380 0.45782446 +H -2.11822911 1.45877460 2.20027788 +H -1.59107539 -0.01213467 1.41822831 + + diff --git a/arc/testing/composite/C3H7/nC3H7.log b/arc/testing/composite/C3H7/nC3H7.log new file mode 100755 index 0000000000..e47c8e1c7a --- /dev/null +++ b/arc/testing/composite/C3H7/nC3H7.log @@ -0,0 +1,703 @@ + + ****************************************** + Gaussian 16: EM64L-G16RevC.01 3-Jul-2019 + 12-Oct-2024 + ****************************************** + %chk=check.chk + %mem=25600mb + %NProcShared=16 + Will use up to 16 processors via shared memory. + ---------------------------------------------------------------------- + #P opt=(calcfc,maxcycle=100,maxstep=5,tight) guess=mix cbs-qb3 integra + l=(grid=ultrafine, Acc2E=12) IOp(2/9=2000) scf=(direct,tight) + ---------------------------------------------------------------------- + 1/6=100,7=10,8=5,10=4,18=20,19=15,26=4,38=1/1,3; + 2/9=2000,12=2,17=6,18=5,40=1/2; + 3/5=4,6=6,7=700,11=2,25=1,27=12,30=1,71=2,74=-5,75=-5,140=1/1,2,3; + 4/13=-1/1; + 5/5=2,32=2,38=5,87=12/2; + 8/6=4,10=90,11=11,87=12/1; + 11/6=1,8=1,9=11,15=111,16=1,87=12/1,2,10; + 10/6=1,13=1,87=12/2; + 6/7=2,8=2,9=2,10=2,28=1,87=12/1; + 7/10=1,25=1,87=12/1,2,3,16; + 1/6=100,7=10,8=5,10=4,18=20,19=15,26=4/3(2); + 2/9=2000/2; + 99//99; + 2/9=2000/2; + 3/5=4,6=6,7=700,11=2,25=1,27=12,30=1,71=1,74=-5,75=-5/1,2,3; + 4/5=5,16=3,69=1/1; + 5/5=2,32=2,38=5,87=12/2; + 7/87=12/1,2,3,16; + 1/6=100,7=10,8=5,18=20,19=15,26=4/3(-5); + 2/9=2000/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1,87=12/1; + 99/9=1/99; + Leave Link 1 at Sat Oct 12 10:08:18 2024, MaxMem= 3355443200 cpu: 0.5 elap: 0.0 + (Enter /usr/local/g16/l101.exe) + ----- + nC3H7 + ----- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + C -4.23173 0.16859 0.00499 + H -4.92049 -0.64924 -0.03586 + H -3.64379 0.18473 -0.88886 + H -4.77352 1.08716 0.09215 + C -3.30687 0.00039 1.2248 + H -3.89481 -0.01575 2.11864 + C -2.31557 1.17745 1.28359 + H -2.00018 1.6569 0.38051 + H -1.94221 1.51583 2.22751 + H -2.76508 -0.91818 1.13763 + + ITRead= 0 0 0 0 0 0 0 0 0 0 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 1 1 1 12 1 12 1 1 1 + AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 + NucSpn= 0 1 1 1 0 1 0 1 1 1 + AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Sat Oct 12 10:08:18 2024, MaxMem= 3355443200 cpu: 3.0 elap: 0.2 + (Enter /usr/local/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! + ! R2 R(1,3) 1.07 calculate D2E/DX2 analytically ! + ! R3 R(1,4) 1.07 calculate D2E/DX2 analytically ! + ! R4 R(1,5) 1.54 calculate D2E/DX2 analytically ! + ! R5 R(5,6) 1.07 calculate D2E/DX2 analytically ! + ! R6 R(5,7) 1.54 calculate D2E/DX2 analytically ! + ! R7 R(5,10) 1.07 calculate D2E/DX2 analytically ! + ! R8 R(7,8) 1.07 calculate D2E/DX2 analytically ! + ! R9 R(7,9) 1.07 calculate D2E/DX2 analytically ! + ! A1 A(2,1,3) 109.4712 calculate D2E/DX2 analytically ! + ! A2 A(2,1,4) 109.4712 calculate D2E/DX2 analytically ! + ! A3 A(2,1,5) 109.4712 calculate D2E/DX2 analytically ! + ! A4 A(3,1,4) 109.4712 calculate D2E/DX2 analytically ! + ! A5 A(3,1,5) 109.4712 calculate D2E/DX2 analytically ! + ! A6 A(4,1,5) 109.4712 calculate D2E/DX2 analytically ! + ! A7 A(1,5,6) 109.4712 calculate D2E/DX2 analytically ! + ! A8 A(1,5,7) 109.4712 calculate D2E/DX2 analytically ! + ! A9 A(1,5,10) 109.4712 calculate D2E/DX2 analytically ! + ! A10 A(6,5,7) 109.4712 calculate D2E/DX2 analytically ! + ! A11 A(6,5,10) 109.4712 calculate D2E/DX2 analytically ! + ! A12 A(7,5,10) 109.4712 calculate D2E/DX2 analytically ! + ! A13 A(5,7,8) 120.0 calculate D2E/DX2 analytically ! + ! A14 A(5,7,9) 120.0 calculate D2E/DX2 analytically ! + ! A15 A(8,7,9) 120.0 calculate D2E/DX2 analytically ! + ! D1 D(2,1,5,6) -60.0 calculate D2E/DX2 analytically ! + ! D2 D(2,1,5,7) 180.0 calculate D2E/DX2 analytically ! + ! D3 D(2,1,5,10) 60.0 calculate D2E/DX2 analytically ! + ! D4 D(3,1,5,6) 180.0 calculate D2E/DX2 analytically ! + ! D5 D(3,1,5,7) 60.0 calculate D2E/DX2 analytically ! + ! D6 D(3,1,5,10) -60.0 calculate D2E/DX2 analytically ! + ! D7 D(4,1,5,6) 60.0 calculate D2E/DX2 analytically ! + ! D8 D(4,1,5,7) -60.0 calculate D2E/DX2 analytically ! + ! D9 D(4,1,5,10) -180.0 calculate D2E/DX2 analytically ! + ! D10 D(1,5,7,8) -30.0 calculate D2E/DX2 analytically ! + ! D11 D(1,5,7,9) 150.0 calculate D2E/DX2 analytically ! + ! D12 D(6,5,7,8) -150.0 calculate D2E/DX2 analytically ! + ! D13 D(6,5,7,9) 30.0 calculate D2E/DX2 analytically ! + ! D14 D(10,5,7,8) 90.0 calculate D2E/DX2 analytically ! + ! D15 D(10,5,7,9) -90.0 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=5.00D-02 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 100 maximum allowed number of steps= 100. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sat Oct 12 10:08:18 2024, MaxMem= 3355443200 cpu: 0.1 elap: 0.0 + (Enter /usr/local/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -4.231731 0.168594 0.004986 + 2 1 0 -4.920488 -0.649237 -0.035862 + 3 1 0 -3.643786 0.184726 -0.888860 + 4 1 0 -4.773519 1.087162 0.092149 + 5 6 0 -3.306869 0.000387 1.224796 + 6 1 0 -3.894814 -0.015745 2.118641 + 7 6 0 -2.315575 1.177451 1.283586 + 8 1 0 -2.000181 1.656902 0.380505 + 9 1 0 -1.942212 1.515831 2.227513 + 10 1 0 -2.765081 -0.918181 1.137633 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.070000 0.000000 + 3 H 1.070000 1.747303 0.000000 + 4 H 1.070000 1.747303 1.747303 0.000000 + 5 C 1.540000 2.148263 2.148263 2.148263 0.000000 + 6 H 2.148263 2.468846 3.024610 2.468846 1.070000 + 7 C 2.514809 3.444314 2.732978 2.732978 1.540000 + 8 H 2.708485 3.744306 2.545589 2.845902 2.272510 + 9 H 3.463607 4.322095 3.791962 3.572092 2.272510 + 10 H 2.148263 2.468846 2.468846 3.024610 1.070000 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 2.148263 0.000000 + 8 H 3.067328 1.070000 0.000000 + 9 H 2.483995 1.070000 1.853294 0.000000 + 10 H 1.747303 2.148263 2.790944 2.790944 0.000000 + Stoichiometry C3H7(2) + Framework group C1[X(C3H7)] + Deg. of freedom 24 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.208950 -0.272858 -0.045276 + 2 1 0 -2.078134 0.349225 0.004043 + 3 1 0 -1.226224 -0.974502 0.762373 + 4 1 0 -1.200376 -0.800562 -0.976058 + 5 6 0 0.054547 0.601150 0.060959 + 6 1 0 0.071821 1.302794 -0.746690 + 7 6 0 1.305522 -0.294184 -0.010024 + 8 1 0 1.265384 -1.299380 0.354492 + 9 1 0 2.214843 0.088928 -0.423859 + 10 1 0 0.045973 1.128854 0.991741 + --------------------------------------------------------------------- + Rotational constants (GHZ): 31.2480555 9.1288822 7.8228407 + Leave Link 202 at Sat Oct 12 10:08:18 2024, MaxMem= 3355443200 cpu: 0.1 elap: 0.0 + (Enter /usr/local/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 99 symmetry adapted cartesian basis functions of A symmetry. + There are 96 symmetry adapted basis functions of A symmetry. + 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 75.9761526002 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Sat Oct 12 10:08:18 2024, MaxMem= 3355443200 cpu: 0.2 elap: 0.0 + (Enter /usr/local/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Sat Oct 12 10:09:49 2024, MaxMem= 3355443200 cpu: 1.8 elap: 0.1 + (Enter /usr/local/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral second derivatives. + Leave Link 701 at Sat Oct 12 10:09:49 2024, MaxMem= 3355443200 cpu: 2.9 elap: 0.2 + (Enter /usr/local/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sat Oct 12 10:09:50 2024, MaxMem= 3355443200 cpu: 0.1 elap: 0.0 + (Enter /usr/local/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Sat Oct 12 10:09:55 2024, MaxMem= 3355443200 cpu: 90.9 elap: 5.7 + (Enter /usr/local/g16/l716.exe) + Dipole =-5.86186261D-02 8.35993070D-02 4.65741508D-02 + Polarizability= 3.99035587D+01-9.41779641D-01 3.52313968D+01 + -8.14654730D-01-6.01823334D-01 3.01575051D+01 + Full mass-weighted force constant matrix: + Low frequencies --- -7.2632 -3.4407 -0.0008 -0.0003 0.0004 2.4561 + Low frequencies --- 110.4981 248.0711 371.4475 + Diagonal vibrational polarizability: + 0.8294292 1.0228145 5.6608711 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A A A + Frequencies -- 110.4975 248.0711 371.4474 + Red. masses -- 1.0336 1.1053 1.9313 + Frc consts -- 0.0074 0.0401 0.1570 + IR Inten -- 0.2580 0.0298 2.6570 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.00 -0.03 -0.00 -0.00 0.01 0.15 -0.06 -0.00 + 2 1 0.00 -0.01 0.06 0.00 -0.07 0.58 -0.04 -0.32 -0.01 + 3 1 0.01 -0.09 -0.12 0.29 -0.34 -0.28 0.37 -0.09 -0.02 + 4 1 -0.02 0.11 -0.09 -0.30 0.39 -0.18 0.34 -0.08 -0.01 + 5 6 0.00 0.00 0.03 -0.00 0.00 -0.08 0.00 0.17 0.02 + 6 1 0.01 0.05 0.09 0.00 -0.07 -0.15 0.01 0.13 -0.01 + 7 6 -0.00 -0.01 -0.00 0.00 -0.00 0.06 -0.16 -0.05 0.02 + 8 1 0.16 0.21 0.65 -0.05 -0.00 0.07 -0.50 -0.10 -0.16 + 9 1 -0.12 -0.15 -0.63 0.04 -0.00 0.20 -0.07 -0.40 -0.21 + 10 1 -0.02 -0.09 0.09 0.00 0.10 -0.13 -0.02 0.16 0.02 + 4 5 6 + A A A + Frequencies -- 482.8784 756.2941 880.2215 + Red. masses -- 1.2910 1.1828 2.0742 + Frc consts -- 0.1774 0.3986 0.9469 + IR Inten -- 46.9301 1.1209 0.1298 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.03 -0.00 0.01 0.02 0.01 0.03 0.19 0.08 -0.02 + 2 1 -0.01 -0.06 -0.02 -0.02 -0.01 -0.17 0.28 0.19 0.11 + 3 1 0.08 0.02 0.03 -0.23 -0.19 -0.19 0.27 0.20 0.09 + 4 1 0.08 -0.05 0.03 0.34 0.25 -0.13 -0.03 -0.01 0.06 + 5 6 0.00 0.03 -0.00 -0.01 -0.01 0.10 -0.05 -0.14 -0.03 + 6 1 -0.03 0.13 0.10 -0.08 -0.41 -0.30 0.17 -0.08 0.03 + 7 6 -0.06 -0.04 -0.13 -0.03 -0.03 -0.05 -0.17 0.01 0.04 + 8 1 -0.01 0.20 0.61 0.19 -0.00 0.03 0.32 -0.03 -0.09 + 9 1 0.10 0.12 0.67 -0.10 0.17 0.02 -0.44 0.51 -0.08 + 10 1 0.10 -0.13 0.09 0.15 0.48 -0.20 -0.14 -0.18 0.01 + 7 8 9 + A A A + Frequencies -- 923.0865 1051.6492 1083.2225 + Red. masses -- 1.2775 1.4165 2.3660 + Frc consts -- 0.6413 0.9230 1.6357 + IR Inten -- 1.6868 1.0355 0.1459 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.09 0.05 -0.02 0.00 0.07 0.09 -0.11 -0.10 0.01 + 2 1 -0.42 -0.41 0.04 -0.19 -0.16 -0.21 -0.07 -0.04 -0.05 + 3 1 0.39 0.06 0.03 -0.03 -0.17 -0.15 -0.23 -0.15 -0.04 + 4 1 0.12 -0.16 0.07 0.49 0.22 -0.04 -0.10 -0.05 -0.03 + 5 6 -0.01 0.07 0.01 -0.05 -0.06 -0.12 0.25 -0.02 -0.03 + 6 1 0.35 0.05 0.01 -0.31 0.19 0.12 0.52 0.04 0.04 + 7 6 0.03 -0.09 0.01 0.01 0.01 0.06 -0.16 0.11 0.03 + 8 1 0.44 -0.12 -0.06 -0.03 -0.02 -0.03 -0.16 0.11 -0.03 + 9 1 -0.13 0.26 -0.03 -0.02 0.01 -0.05 -0.26 0.25 -0.03 + 10 1 0.06 0.05 0.01 0.48 -0.35 0.06 0.58 -0.04 0.00 + 10 11 12 + A A A + Frequencies -- 1171.6218 1269.2468 1361.2307 + Red. masses -- 1.8173 1.1914 1.4493 + Frc consts -- 1.4698 1.1309 1.5822 + IR Inten -- 0.3540 0.1767 1.9598 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.03 -0.12 0.04 0.01 -0.01 -0.11 0.03 -0.05 0.01 + 2 1 0.28 0.25 -0.08 0.05 0.01 0.17 0.18 0.15 -0.01 + 3 1 -0.44 -0.11 -0.00 0.15 0.21 0.11 -0.04 0.05 0.09 + 4 1 -0.19 0.15 -0.09 -0.27 -0.21 0.03 0.01 0.14 -0.08 + 5 6 -0.01 0.19 -0.07 -0.03 0.01 0.06 -0.19 0.01 0.00 + 6 1 -0.17 0.32 0.06 -0.47 -0.07 -0.04 0.77 -0.02 0.00 + 7 6 -0.01 -0.12 0.04 0.00 -0.01 0.03 0.03 0.03 -0.01 + 8 1 0.48 -0.17 -0.08 0.02 -0.02 -0.00 0.02 0.02 -0.00 + 9 1 -0.18 0.25 -0.01 -0.02 0.02 -0.02 0.16 -0.21 0.01 + 10 1 0.03 -0.07 0.08 0.73 0.08 0.01 0.45 -0.01 0.00 + 13 14 15 + A A A + Frequencies -- 1410.3816 1462.7718 1468.7484 + Red. masses -- 1.2386 1.1743 1.0684 + Frc consts -- 1.4517 1.4804 1.3579 + IR Inten -- 2.5998 1.3682 2.7268 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.12 -0.06 -0.01 0.01 0.03 0.00 -0.00 0.00 -0.00 + 2 1 0.30 0.46 0.06 -0.04 -0.04 -0.04 0.04 0.04 0.00 + 3 1 0.52 0.13 0.19 -0.03 -0.11 -0.12 0.01 -0.06 -0.05 + 4 1 0.50 0.16 -0.16 -0.09 -0.13 0.09 0.01 -0.07 0.04 + 5 6 0.03 0.00 0.00 0.03 -0.01 -0.00 -0.01 -0.07 -0.01 + 6 1 -0.12 0.01 -0.01 -0.06 -0.01 0.00 -0.00 0.50 0.51 + 7 6 -0.02 0.01 0.00 -0.10 0.06 0.00 0.00 -0.01 -0.00 + 8 1 0.14 -0.01 -0.03 0.67 -0.00 -0.12 0.01 -0.00 0.02 + 9 1 0.03 -0.08 0.03 0.25 -0.61 0.14 -0.01 0.00 -0.01 + 10 1 -0.04 0.00 0.00 0.01 -0.02 0.00 0.03 0.58 -0.36 + 16 17 18 + A A A + Frequencies -- 1499.5156 1506.1714 2917.7521 + Red. masses -- 1.0396 1.0560 1.0739 + Frc consts -- 1.3772 1.4114 5.3866 + IR Inten -- 7.0494 4.2569 37.3591 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 -0.05 0.03 -0.04 -0.00 -0.00 0.00 0.00 + 2 1 -0.00 -0.10 0.70 -0.22 -0.32 -0.07 0.02 -0.02 -0.00 + 3 1 -0.47 0.17 0.09 -0.07 0.45 0.43 -0.00 0.02 -0.02 + 4 1 0.46 -0.14 0.02 -0.12 0.55 -0.31 -0.00 -0.02 -0.04 + 5 6 0.00 0.00 -0.02 0.03 -0.03 -0.00 -0.00 -0.04 -0.06 + 6 1 0.03 0.03 0.01 -0.07 0.04 0.06 0.00 0.02 -0.07 + 7 6 -0.01 0.00 0.00 -0.02 0.01 0.00 0.00 -0.00 -0.00 + 8 1 0.04 -0.00 -0.01 0.09 0.01 -0.01 0.00 -0.01 -0.00 + 9 1 0.01 -0.03 0.01 0.03 -0.09 0.02 0.00 -0.00 -0.00 + 10 1 -0.04 -0.02 -0.01 -0.05 0.06 -0.05 0.00 0.50 0.86 + 19 20 21 + A A A + Frequencies -- 3009.2183 3023.8188 3085.4139 + Red. masses -- 1.0825 1.0348 1.1016 + Frc consts -- 5.7753 5.5749 6.1790 + IR Inten -- 23.2098 30.8237 44.1751 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.01 0.01 -0.04 -0.03 0.00 -0.03 0.04 -0.08 + 2 1 -0.02 0.02 0.01 0.42 -0.33 -0.04 0.32 -0.24 -0.05 + 3 1 0.01 0.09 -0.10 0.02 0.42 -0.46 -0.04 -0.52 0.56 + 4 1 0.00 -0.02 -0.03 0.02 0.26 0.49 0.02 0.25 0.42 + 5 6 0.00 0.05 -0.06 0.00 -0.00 0.00 0.00 0.01 -0.01 + 6 1 -0.02 -0.68 0.71 -0.00 0.03 -0.03 -0.01 -0.10 0.10 + 7 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 + 8 1 -0.00 0.02 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.01 + 9 1 0.02 0.01 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 + 10 1 0.00 0.04 0.02 -0.00 -0.01 -0.01 0.00 0.02 0.03 + 22 23 24 + A A A + Frequencies -- 3091.4573 3129.5326 3230.5324 + Red. masses -- 1.1023 1.0510 1.1181 + Frc consts -- 6.2071 6.0646 6.8753 + IR Inten -- 35.1018 17.6350 18.6606 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.04 -0.06 -0.05 0.00 -0.00 -0.00 0.00 -0.00 0.00 + 2 1 -0.59 0.45 0.05 -0.01 0.01 0.00 -0.00 0.00 -0.00 + 3 1 0.01 0.01 -0.04 0.00 0.01 -0.01 0.00 0.01 -0.01 + 4 1 0.05 0.31 0.59 0.00 0.01 0.02 0.00 -0.00 0.00 + 5 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 + 6 1 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.03 -0.03 + 7 6 -0.00 0.00 -0.00 0.05 -0.04 0.00 -0.06 -0.08 0.03 + 8 1 -0.00 -0.02 0.01 0.02 0.70 -0.24 0.00 0.63 -0.21 + 9 1 0.01 0.01 -0.00 -0.58 -0.28 0.18 0.66 0.29 -0.19 + 10 1 0.00 0.02 0.04 -0.00 0.00 0.00 -0.00 -0.00 0.00 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 6 and mass 12.00000 + Atom 2 has atomic number 1 and mass 1.00783 + Atom 3 has atomic number 1 and mass 1.00783 + Atom 4 has atomic number 1 and mass 1.00783 + Atom 5 has atomic number 6 and mass 12.00000 + Atom 6 has atomic number 1 and mass 1.00783 + Atom 7 has atomic number 6 and mass 12.00000 + Atom 8 has atomic number 1 and mass 1.00783 + Atom 9 has atomic number 1 and mass 1.00783 + Atom 10 has atomic number 1 and mass 1.00783 + Molecular mass: 43.05478 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 54.75856 202.15915 232.83365 + X 0.99998 0.00579 -0.00153 + Y -0.00583 0.99947 -0.03218 + Z 0.00134 0.03219 0.99948 + This molecule is an asymmetric top. + Rotational symmetry number 1. + Rotational temperatures (Kelvin) 1.58174 0.42844 0.37200 + Rotational constants (GHZ): 32.95816 8.92733 7.75120 + Zero-point vibrational energy 230549.0 (Joules/Mol) + 55.10253 (Kcal/Mol) + Warning -- explicit consideration of 4 degrees of freedom as + vibrations may cause significant error + Vibrational temperatures: 158.98 356.92 534.43 694.75 1088.14 + (Kelvin) 1266.44 1328.12 1513.09 1558.52 1685.70 + 1826.16 1958.51 2029.22 2104.60 2113.20 + 2157.47 2167.04 4197.99 4329.59 4350.60 + 4439.22 4447.92 4502.70 4648.02 + + Zero-point correction= 0.087811 (Hartree/Particle) + Thermal correction to Energy= 0.092748 + Thermal correction to Enthalpy= 0.093692 + Thermal correction to Gibbs Free Energy= 0.061066 + Sum of electronic and zero-point Energies= -118.420009 + Sum of electronic and thermal Energies= -118.415072 + Sum of electronic and thermal Enthalpies= -118.414128 + Sum of electronic and thermal Free Energies= -118.446755 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 58.200 15.757 68.668 + Electronic 0.000 0.000 1.377 + Translational 0.889 2.981 37.206 + Rotational 0.889 2.981 22.471 + Vibrational 56.423 9.796 7.614 + Vibration 1 0.606 1.941 3.260 + Vibration 2 0.662 1.766 1.744 + Vibration 3 0.743 1.531 1.074 + Vibration 4 0.839 1.288 0.702 + Q Log10(Q) Ln(Q) + Total Bot 0.816142D-28 -28.088234 -64.675549 + Total V=0 0.200541D+13 12.302204 28.326872 + Vib (Bot) 0.202213D-39 -39.694191 -91.399253 + Vib (Bot) 1 0.185334D+01 0.267956 0.616991 + Vib (Bot) 2 0.787473D+00 -0.103764 -0.238926 + Vib (Bot) 3 0.489649D+00 -0.310116 -0.714067 + Vib (Bot) 4 0.345497D+00 -0.461556 -1.062772 + Vib (V=0) 0.496875D+01 0.696247 1.603168 + Vib (V=0) 1 0.241960D+01 0.383744 0.883604 + Vib (V=0) 2 0.143280D+01 0.156185 0.359630 + Vib (V=0) 3 0.119983D+01 0.079118 0.182176 + Vib (V=0) 4 0.110776D+01 0.044444 0.102337 + Electronic 0.200000D+01 0.301030 0.693147 + Translational 0.111042D+08 7.045486 16.222831 + Rotational 0.181736D+05 4.259441 9.807726 + + Beta virt. eigenvalues -- 1.82183 1.83583 1.87139 1.99034 2.70822 + Beta virt. eigenvalues -- 2.74570 2.75723 2.87298 2.89704 2.94773 + Beta virt. eigenvalues -- 2.98844 3.06327 3.11039 3.13414 3.16792 + Beta virt. eigenvalues -- 3.19745 3.22621 3.27359 3.30271 3.32675 + Beta virt. eigenvalues -- 3.34873 3.38134 3.40189 3.45187 3.47248 + Beta virt. eigenvalues -- 3.50926 3.55239 3.56807 3.60308 3.65686 + Beta virt. eigenvalues -- 3.67872 3.70844 3.74339 3.76053 3.81944 + Beta virt. eigenvalues -- 3.84242 3.92856 3.93460 3.95008 3.98058 + Beta virt. eigenvalues -- 4.01514 4.06109 4.12221 4.18878 4.20597 + Beta virt. eigenvalues -- 4.29057 4.33932 4.36485 4.38230 4.40559 + Beta virt. eigenvalues -- 4.45028 4.45429 4.52240 4.53440 4.56860 + Beta virt. eigenvalues -- 4.57243 4.64772 4.65304 4.70743 4.73269 + Beta virt. eigenvalues -- 4.75763 4.84034 4.87002 4.90971 4.94961 + Beta virt. eigenvalues -- 4.97117 4.97625 5.06682 5.36740 5.40739 + Beta virt. eigenvalues -- 5.68214 5.87539 6.00411 6.03012 6.06396 + Beta virt. eigenvalues -- 6.13423 6.17170 25.32139 25.43868 25.56453 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.705548 0.409162 0.425595 0.441208 0.255974 -0.028229 + 2 H 0.409162 0.624552 -0.032049 -0.030788 -0.018119 -0.006156 + 3 H 0.425595 -0.032049 0.636430 -0.039819 -0.025498 0.005861 + 4 H 0.441208 -0.030788 -0.039819 0.619605 -0.040307 -0.004980 + 5 C 0.255974 -0.018119 -0.025498 -0.040307 4.625544 0.460768 + 6 H -0.028229 -0.006156 0.005861 -0.004980 0.460768 0.658102 + 7 C 0.057772 -0.000987 -0.007598 -0.002160 0.193894 -0.047279 + 8 H -0.007966 -0.000493 -0.000022 0.000399 -0.023313 0.006841 + 9 H 0.003354 0.000506 -0.000105 -0.000971 -0.014590 -0.005343 + 10 H -0.032990 -0.002431 -0.009287 0.004844 0.441417 -0.065925 + 7 8 9 10 + 1 C 0.057772 -0.007966 0.003354 -0.032990 + 2 H -0.000987 -0.000493 0.000506 -0.002431 + 3 H -0.007598 -0.000022 -0.000105 -0.009287 + 4 H -0.002160 0.000399 -0.000971 0.004844 + 5 C 0.193894 -0.023313 -0.014590 0.441417 + 6 H -0.047279 0.006841 -0.005343 -0.065925 + 7 C 5.311048 0.405292 0.405239 -0.049349 + 8 H 0.405292 0.578505 -0.027935 -0.001694 + 9 H 0.405239 -0.027935 0.563739 -0.000522 + 10 H -0.049349 -0.001694 -0.000522 0.694489 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.010959 -0.000745 -0.001302 0.000520 0.019540 0.007196 + 2 H -0.000745 -0.003006 -0.000229 0.000580 0.000043 -0.001240 + 3 H -0.001302 -0.000229 -0.000290 -0.000692 0.004516 0.001051 + 4 H 0.000520 0.000580 -0.000692 -0.001849 -0.003136 -0.001014 + 5 C 0.019540 0.000043 0.004516 -0.003136 -0.098264 0.012695 + 6 H 0.007196 -0.001240 0.001051 -0.001014 0.012695 0.042838 + 7 C -0.012036 0.001165 -0.002255 0.003592 -0.072273 -0.020675 + 8 H -0.000014 -0.000697 -0.000100 0.000176 -0.006689 0.000637 + 9 H -0.000755 -0.000105 0.000435 -0.000143 -0.006950 0.001749 + 10 H -0.002633 0.001667 -0.003941 0.000957 -0.008042 -0.021925 + 7 8 9 10 + 1 C -0.012036 -0.000014 -0.000755 -0.002633 + 2 H 0.001165 -0.000697 -0.000105 0.001667 + 3 H -0.002255 -0.000100 0.000435 -0.003941 + 4 H 0.003592 0.000176 -0.000143 0.000957 + 5 C -0.072273 -0.006689 -0.006950 -0.008042 + 6 H -0.020675 0.000637 0.001749 -0.021925 + 7 C 1.318635 0.011794 0.017213 -0.028104 + 8 H 0.011794 -0.092678 0.006661 -0.001893 + 9 H 0.017213 0.006661 -0.092119 -0.001410 + 10 H -0.028104 -0.001893 -0.001410 0.129398 + Mulliken charges and spin densities: + 1 2 + 1 C -0.229427 0.020729 + 2 H 0.056804 -0.002567 + 3 H 0.046492 -0.002809 + 4 H 0.052969 -0.001009 + 5 C 0.144232 -0.158559 + 6 H 0.026339 0.021311 + 7 C -0.265872 1.217056 + 8 H 0.070389 -0.082803 + 9 H 0.076627 -0.075425 + 10 H 0.021448 0.064075 + Sum of Mulliken charges = -0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C -0.073162 0.014345 + 5 C 0.192019 -0.073173 + 7 C -0.118857 1.058827 + Electronic spatial extent (au): = 213.2140 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.1265 Y= 0.1798 Z= 0.1072 Tot= 0.2446 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -21.3965 YY= -20.9212 ZZ= -21.7228 + XY= 0.0897 XZ= -0.1154 YZ= -0.5105 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.0496 YY= 0.4256 ZZ= -0.3760 + XY= 0.0897 XZ= -0.1154 YZ= -0.5105 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.5750 YYY= -0.2846 ZZZ= 0.2486 XYY= -0.0664 + XXY= 1.5194 XXZ= -0.6708 XZZ= -1.5038 YZZ= 0.5296 + YYZ= 0.5689 XYZ= -0.6588 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -190.8702 YYYY= -67.2599 ZZZZ= -39.4270 XXXY= 0.2938 + XXXZ= -2.8403 YYYX= -0.8940 YYYZ= -2.0898 ZZZX= 0.5806 + ZZZY= -0.1544 XXYY= -43.5432 XXZZ= -41.5529 YYZZ= -16.7888 + XXYZ= -0.9966 YYXZ= 0.4815 ZZXY= 1.5157 + N-N= 7.575538034007D+01 E-N=-4.247823139060D+02 KE= 1.175688056238D+02 + Leave Link 601 at Sat Oct 12 10:10:49 2024, MaxMem= 3355443200 cpu: 0.6 elap: 0.1 + (Enter /usr/local/g16/l9999.exe) + + Test job not archived. + 1\1\GINC-N132\SP\UMP2-FC\CBSB3\C3H7(2)\ALON\12-Oct-2024\0\\#P Geom=All + Check Guess=TCheck SCRF=Check Test MP2/CBSB3 CBSExtrap=(NMin=10,MinPop + )\\nC3H7\\0,2\C,0,-4.2389650872,0.1573289227,-0.0009942784\H,0,-4.9174 + 882283,-0.6987015639,-0.0442968715\H,0,-3.6663745254,0.1770056349,-0.9 + 33182476\H,0,-4.8435955951,1.0674360601,0.0372342924\C,0,-3.3051075219 + ,0.0670234559,1.2132149247\H,0,-3.8967445246,0.009272579,2.1356768561\ + C,0,-2.3332243904,1.1919557549,1.3080321833\H,0,-1.9811354816,1.695028 + 9698,0.4144105841\H,0,-1.8502278376,1.4349314331,2.2467562166\H,0,-2.7 + 613923679,-0.8933927764,1.1682367386\\Version=EM64L-G16RevC.01\State=2 + -A\HF=-117.6719547\MP2=-118.1649668\E2(CBS)=-0.5417979\CBS-Int=-0.5243 + 592\OIii=4.6606982\PUHF=-117.6753986\PMP2-0=-118.1671553\S2=0.763305\S + 2-1=0.753553\S2A=0.750118\RMSD=8.076e-09\PG=C01 [X(C3H7)]\\@ + + + UPON JULIA'S CLOTHES + + WHENAS IN SILKS MY JULIA GOES, + THEN, THEN, METHINKS, HOW SWEETLY FLOWS + THAT LIQUEFACTION OF HER CLOTHES. + + NEXT, WHEN I CAST MINE EYES, AND SEE + THAT BRAVE VIBRATION, EACH WAY FREE, + O, HOW THAT GLITTERING TAKETH ME! + -- ROBERT HERRICK, 1648 + Diagonal vibrational polarizability: + 0.0000000 0.0000000 0.0000000 + + Complete Basis Set (CBS) Extrapolation: + M. R. Nyden and G. A. Petersson, JCP 75, 1843 (1981) + G. A. Petersson and M. A. Al-Laham, JCP 94, 6081 (1991) + G. A. Petersson, T. Tensfeldt, and J. A. Montgomery, JCP 94, 6091 (1991) + J. A. Montgomery, J. W. Ochterski, and G. A. Petersson, JCP 101, 5900 (1994) + + Temperature= 298.150000 Pressure= 1.000000 + E(ZPE)= 0.086933 E(Thermal)= 0.091896 + E(SCF)= -117.671955 DE(MP2)= -0.493012 + DE(CBS)= -0.048786 DE(MP34)= -0.047023 + DE(CCSD)= -0.012810 DE(Int)= 0.017439 + DE(Empirical)= -0.027112 + CBS-QB3 (0 K)= -118.196326 CBS-QB3 Energy= -118.191364 + CBS-QB3 Enthalpy= -118.190419 CBS-QB3 Free Energy= -118.223093 + + Test job not archived. + 1\1\GINC-N132\Mixed\CBS-QB3\CBS-QB3\C3H7(2)\ALON\12-Oct-2024\0\\#P opt + =(calcfc,maxcycle=100,maxstep=5,tight) guess=mix cbs-qb3 integral=(gri + d=ultrafine, Acc2E=12) IOp(2/9=2000) scf=(direct,tight)\\nC3H7\\0,2\C, + 0,-4.2389650872,0.1573289227,-0.0009942784\H,0,-4.9174882283,-0.698701 + 5639,-0.0442968715\H,0,-3.6663745254,0.1770056349,-0.933182476\H,0,-4. + 8435955951,1.0674360601,0.0372342924\C,0,-3.3051075219,0.0670234559,1. + 2132149247\H,0,-3.8967445246,0.009272579,2.1356768561\C,0,-2.333224390 + 4,1.1919557549,1.3080321833\H,0,-1.9811354816,1.6950289698,0.414410584 + 1\H,0,-1.8502278376,1.4349314331,2.2467562166\H,0,-2.7613923679,-0.893 + 3927764,1.1682367386\\Version=EM64L-G16RevC.01\State=2-A\HF/CbsB3=-117 + .6719547\E2(CBS)/CbsB3=-0.5417979\CBS-Int/CbsB3=0.0174387\OIii/CbsB3=4 + .6606982\MP2/CbsB4=-118.0654743\MP4(SDQ)/CbsB4=-118.1124972\MP4(SDQ)/6 + -31+G(d')=-118.054201\QCISD(T)/6-31+G(d')=-118.067011\CBSQB3=-118.1963 + 259\FreqCoord=-8.0104830664,0.2973085754,-0.0018789138,-9.2927059723,- + 1.3203545986,-0.0837089553,-6.928443723,0.3344921724,-1.7634593039,-9. + 1530691328,2.0171618092,0.0703626151,-6.2457480286,0.1266559755,2.2926 + 439379,-7.3637799288,0.0175226348,4.0358443485,-4.409155085,2.25246992 + 93,2.4718225886,-3.7438034759,3.2031405261,0.7831225071,-3.4964238811, + 2.711627416,4.2457539181,-5.2182752978,-1.688267669,2.2076474847\PG=C0 + 1 [X(C3H7)]\NImag=0\\0.52614408,0.00726084,0.56635740,-0.04887548,0.00 + 486430,0.49392465,-0.14555753,-0.12513061,-0.00448380,0.15691744,-0.12 + 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234,-0.00153463,-0.00013719,0.00030882,0.00064509,0.00025976,-0.000280 + 90,-0.00006302,0.00039445,-0.00010423,0.00114954,0.00038032,0.10843876 + ,-0.21089480,-0.00986412,0.00172444,-0.00015294,-0.00105099,-0.0016480 + 5,-0.02764793,-0.00162433,-0.00059757,-0.00089624,-0.00030539,-0.00073 + 894,-0.00039989,0.00005116,-0.10893466,0.23979483,-0.01624334,0.023739 + 85,-0.00109613,0.00074984,-0.00040466,0.00122592,0.00082690,0.00030533 + ,0.00097909,-0.00365533,0.00052449,-0.00408077,0.00766444,-0.01172208, + -0.04354618,0.01485227,-0.02363883,-0.00285160,-0.00025531,-0.00072405 + ,0.00083422,0.00082965,-0.00047952,-0.00031870,-0.00075967,0.00050317, + 0.00010789,-0.00400944,0.01189631,0.04874625\\0.00000016,-0.00000002,- + 0.00000002,0.00000015,-0.00000015,-0.00000021,0.00000021,0.00000009,-0 + .00000011,-0.00000005,-0.00000006,-0.00000011,-0.00000037,-0.00000036, + -0.00000017,-0.00000007,-0.00000017,0.00000002,0.00000020,0.00000030,0 + .00000020,-0.00000010,0.00000021,0.00000012,-0.00000025,0.00000009,0.0 + 0000025,0.00000013,0.00000007,0.00000003\\\@ + Job cpu time: 0 days 0 hours 4 minutes 41.5 seconds. + Elapsed time: 0 days 0 hours 0 minutes 20.9 seconds. + File lengths (MBytes): RWF= 611 Int= 0 D2E= 0 Chk= 4 Scr= 1 + Normal termination of Gaussian 16 at Sat Oct 12 10:10:50 2024. diff --git a/arc/testing/composite/TS_C3_intraH_2.out b/arc/testing/composite/TS_C3_intraH_2.out deleted file mode 100644 index fc53673566..0000000000 --- a/arc/testing/composite/TS_C3_intraH_2.out +++ /dev/null @@ -1,6796 +0,0 @@ - Entering Gaussian System, Link 0=/Local/ce_dana/g09/g09 - Initial command: - /Local/ce_dana/g09/l1.exe "/storage/ce_dana/alongd/scratch/g09/Gau-50147.inp" -scrdir="/storage/ce_dana/alongd/scratch/g09/" - Entering Link 1 = /Local/ce_dana/g09/l1.exe PID= 50148. - - Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, - Gaussian, Inc. All Rights Reserved. - - This is part of the Gaussian(R) 09 program. It is based on - the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), - the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), - the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), - the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), - the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), - the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), - the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon - University), and the Gaussian 82(TM) system (copyright 1983, - Carnegie Mellon University). Gaussian is a federally registered - trademark of Gaussian, Inc. - - This software contains proprietary and confidential information, - including trade secrets, belonging to Gaussian, Inc. - - This software is provided under written license and may be - used, copied, transmitted, or stored only in accord with that - written license. - - The following legend is applicable only to US Government - contracts under FAR: - - RESTRICTED RIGHTS LEGEND - - Use, reproduction and disclosure by the US Government is - subject to restrictions as set forth in subparagraphs (a) - and (c) of the Commercial Computer Software - Restricted - Rights clause in FAR 52.227-19. - - Gaussian, Inc. - 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 - - - --------------------------------------------------------------- - Warning -- This program may not be used in any manner that - competes with the business of Gaussian, Inc. or will provide - assistance to any competitor of Gaussian, Inc. The licensee - of this program is prohibited from giving any competitor of - Gaussian, Inc. access to this program. By using this program, - the user acknowledges that Gaussian, Inc. is engaged in the - business of creating and licensing software in the field of - computational chemistry and represents and warrants to the - licensee that it is not a competitor of Gaussian, Inc. and that - it will not use this program in any manner prohibited above. - --------------------------------------------------------------- - - - Cite this work as: - Gaussian 09, Revision D.01, - M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, - M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, - G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, - A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, - M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, - Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., - J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, - K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, - K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, - M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, - V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, - O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, - R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, - P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, - O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, - and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. - - ****************************************** - Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 - 26-Jun-2021 - ****************************************** - %chk=check.chk - %mem=25600mb - %NProcShared=10 - Will use up to 10 processors via shared memory. - ---------------------------------------------------------------------- - #P opt=(ts, calcfc, noeigentest, maxcycles=100, tight, maxstep=5) gues - s=read cbs-qb3 scf=(tight, direct) integral=(grid=ultrafine, Acc2E=12) - IOp(2/9=2000) scf=xqc - ---------------------------------------------------------------------- - 1/5=1,6=100,7=10,8=5,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; - 2/9=2000,12=2,17=6,18=5,40=1/2; - 3/5=4,6=6,7=700,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,116=-2,140=1/1,2,3; - 4/5=1/1; - 5/5=2,8=3,13=1,32=2,38=6,87=12/2,8; - 8/6=4,10=90,11=11,87=12/1; - 11/6=1,8=1,9=11,15=111,16=1,87=12/1,2,10; - 10/6=1,13=1,87=12/2; - 6/7=2,8=2,9=2,10=2,28=1/1; - 7/10=1,18=20,25=1,87=12/1,2,3,16; - 1/5=1,6=100,7=10,8=5,10=4,11=1,14=-1,18=20,26=4/3(2); - 2/9=2000/2; - 99//99; - 2/9=2000/2; - 3/5=4,6=6,7=700,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; - 4/5=5,16=3,69=1/1; - 5/5=2,8=3,13=1,32=2,38=5,87=12/2,8; - 7/87=12/1,2,3,16; - 1/5=1,6=100,7=10,8=5,11=1,14=-1,18=20,26=4/3(-5); - 2/9=2000/2; - 6/7=2,8=2,9=2,10=2,19=2,28=1/1; - 99/9=1/99; - Leave Link 1 at Sat Jun 26 10:41:14 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l101.exe) - --- - TS0 - --- - Symbolic Z-matrix: - Charge = 0 Multiplicity = 2 - C 1.36689 0.21298 -0.27659 - C 0.12263 -0.35285 0.31683 - C -0.77654 0.70426 0.98028 - H 2.15902 0.60132 0.37038 - H 1.46201 0.38384 -1.35171 - H -0.45555 -0.88465 -0.45561 - H 0.38616 -1.10736 1.08075 - H -1.11273 1.45445 0.24849 - H -1.66965 0.23887 1.42498 - H -0.23785 1.23581 1.77976 - - NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 12 12 12 1 1 1 1 1 1 1 - AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 0 1 1 1 1 1 1 1 - AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Sat Jun 26 10:41:14 2021, MaxMem= 3355443200 cpu: 0.6 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Initialization pass. - ---------------------------- - ! Initial Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.4901 calculate D2E/DX2 analytically ! - ! R2 R(1,4) 1.094 calculate D2E/DX2 analytically ! - ! R3 R(1,5) 1.0928 calculate D2E/DX2 analytically ! - ! R4 R(2,3) 1.5382 calculate D2E/DX2 analytically ! - ! R5 R(2,6) 1.1017 calculate D2E/DX2 analytically ! - ! R6 R(2,7) 1.1056 calculate D2E/DX2 analytically ! - ! R7 R(3,8) 1.1006 calculate D2E/DX2 analytically ! - ! R8 R(3,9) 1.1009 calculate D2E/DX2 analytically ! - ! R9 R(3,10) 1.1009 calculate D2E/DX2 analytically ! - ! A1 A(2,1,4) 120.2568 calculate D2E/DX2 analytically ! - ! A2 A(2,1,5) 121.5917 calculate D2E/DX2 analytically ! - ! A3 A(4,1,5) 117.6002 calculate D2E/DX2 analytically ! - ! A4 A(1,2,3) 113.5098 calculate D2E/DX2 analytically ! - ! A5 A(1,2,6) 110.0165 calculate D2E/DX2 analytically ! - ! A6 A(1,2,7) 109.5892 calculate D2E/DX2 analytically ! - ! A7 A(3,2,6) 109.1082 calculate D2E/DX2 analytically ! - ! A8 A(3,2,7) 108.078 calculate D2E/DX2 analytically ! - ! A9 A(6,2,7) 106.2681 calculate D2E/DX2 analytically ! - ! A10 A(2,3,8) 111.1131 calculate D2E/DX2 analytically ! - ! A11 A(2,3,9) 110.9729 calculate D2E/DX2 analytically ! - ! A12 A(2,3,10) 111.04 calculate D2E/DX2 analytically ! - ! A13 A(8,3,9) 107.9937 calculate D2E/DX2 analytically ! - ! A14 A(8,3,10) 107.6512 calculate D2E/DX2 analytically ! - ! A15 A(9,3,10) 107.9224 calculate D2E/DX2 analytically ! - ! D1 D(4,1,2,3) 69.5484 calculate D2E/DX2 analytically ! - ! D2 D(4,1,2,6) -167.8762 calculate D2E/DX2 analytically ! - ! D3 D(4,1,2,7) -51.3824 calculate D2E/DX2 analytically ! - ! D4 D(5,1,2,3) -101.7308 calculate D2E/DX2 analytically ! - ! D5 D(5,1,2,6) 20.8447 calculate D2E/DX2 analytically ! - ! D6 D(5,1,2,7) 137.3385 calculate D2E/DX2 analytically ! - ! D7 D(1,2,3,8) 61.1904 calculate D2E/DX2 analytically ! - ! D8 D(1,2,3,9) -178.6342 calculate D2E/DX2 analytically ! - ! D9 D(1,2,3,10) -58.5976 calculate D2E/DX2 analytically ! - ! D10 D(6,2,3,8) -61.8854 calculate D2E/DX2 analytically ! - ! D11 D(6,2,3,9) 58.29 calculate D2E/DX2 analytically ! - ! D12 D(6,2,3,10) 178.3266 calculate D2E/DX2 analytically ! - ! D13 D(7,2,3,8) -177.0329 calculate D2E/DX2 analytically ! - ! D14 D(7,2,3,9) -56.8575 calculate D2E/DX2 analytically ! - ! D15 D(7,2,3,10) 63.1791 calculate D2E/DX2 analytically ! - -------------------------------------------------------------------------------- - Trust Radius=5.00D-02 FncErr=1.00D-07 GrdErr=1.00D-06 - Number of steps in this run= 100 maximum allowed number of steps= 100. - Search for a saddle point of order 1. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 10:41:15 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.366887 0.212976 -0.276592 - 2 6 0 0.122631 -0.352854 0.316826 - 3 6 0 -0.776538 0.704256 0.980276 - 4 1 0 2.159016 0.601323 0.370380 - 5 1 0 1.462013 0.383835 -1.351713 - 6 1 0 -0.455548 -0.884648 -0.455608 - 7 1 0 0.386160 -1.107356 1.080747 - 8 1 0 -1.112731 1.454446 0.248493 - 9 1 0 -1.669652 0.238867 1.424978 - 10 1 0 -0.237854 1.235807 1.779761 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.490128 0.000000 - 3 C 2.532853 1.538230 0.000000 - 4 H 1.094008 2.249486 3.000008 0.000000 - 5 H 1.092761 2.262891 3.248377 1.870486 0.000000 - 6 H 2.134969 1.101703 2.165505 3.118703 2.467609 - 7 H 2.132480 1.105575 2.154971 2.562659 3.049258 - 8 H 2.822316 2.190233 1.100599 3.383342 3.214992 - 9 H 3.480888 2.188701 1.100908 3.987763 4.187882 - 10 H 2.801779 2.189514 1.100865 2.852001 3.663541 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.765916 0.000000 - 8 H 2.529626 3.082556 0.000000 - 9 H 2.504583 2.481365 1.780986 0.000000 - 10 H 3.088785 2.523574 1.777075 1.780395 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.317695 -0.244211 0.008083 - 2 6 0 0.068097 0.565137 -0.054723 - 3 6 0 -1.214723 -0.278367 0.040274 - 4 1 0 1.590048 -0.903027 -0.821759 - 5 1 0 1.911189 -0.310845 0.923207 - 6 1 0 0.065343 1.317629 0.749950 - 7 1 0 0.038691 1.128405 -1.005596 - 8 1 0 -1.262138 -0.821554 0.996316 - 9 1 0 -2.110600 0.357081 -0.034626 - 10 1 0 -1.258943 -1.023044 -0.769296 - --------------------------------------------------------------------- - Rotational constants (GHZ): 31.4519807 8.8240031 7.9206233 - Leave Link 202 at Sat Jun 26 10:41:15 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 75.5270685726 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 10:41:15 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 3.19D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 10:41:15 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 10:41:15 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= -0.027362 -0.059107 0.993776 -0.090367 Ang=-183.14 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7877 S= 0.5187 - Leave Link 401 at Sat Jun 26 10:41:15 2021, MaxMem= 3355443200 cpu: 0.4 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -116.344216732883 - DIIS: error= 7.42D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -116.344216732883 IErMin= 1 ErrMin= 7.42D-02 - ErrMax= 7.42D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D+00 BMatP= 2.37D+00 - IDIUse=3 WtCom= 2.58D-01 WtEn= 7.42D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 2.678 Goal= None Shift= 0.000 - Gap= 2.860 Goal= None Shift= 0.000 - GapD= 2.678 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. - RMSDP=2.01D-02 MaxDP=3.11D-01 OVMax= 7.01D-01 - - Cycle 2 Pass 1 IDiag 1: - E= -118.343237053743 Delta-E= -1.999020320860 Rises=F Damp=F - DIIS: error= 5.42D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.343237053743 IErMin= 2 ErrMin= 5.42D-02 - ErrMax= 5.42D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-01 BMatP= 2.37D+00 - IDIUse=3 WtCom= 4.58D-01 WtEn= 5.42D-01 - Coeff-Com: 0.214D+00 0.786D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.980D-01 0.902D+00 - Gap= 0.365 Goal= None Shift= 0.000 - Gap= 0.260 Goal= None Shift= 0.000 - RMSDP=6.77D-03 MaxDP=1.87D-01 DE=-2.00D+00 OVMax= 2.27D-01 - - Cycle 3 Pass 1 IDiag 1: - E= -118.351508578248 Delta-E= -0.008271524505 Rises=F Damp=F - DIIS: error= 5.41D-02 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.351508578248 IErMin= 3 ErrMin= 5.41D-02 - ErrMax= 5.41D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-01 BMatP= 5.72D-01 - IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 - Coeff-En: 0.000D+00 0.487D+00 0.513D+00 - Coeff: 0.000D+00 0.487D+00 0.513D+00 - Gap= 0.294 Goal= None Shift= 0.000 - Gap= 0.292 Goal= None Shift= 0.000 - RMSDP=2.94D-03 MaxDP=1.15D-01 DE=-8.27D-03 OVMax= 1.69D-01 - - Cycle 4 Pass 1 IDiag 1: - E= -118.504635923231 Delta-E= -0.153127344983 Rises=F Damp=F - DIIS: error= 5.29D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.504635923231 IErMin= 4 ErrMin= 5.29D-03 - ErrMax= 5.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-03 BMatP= 5.72D-01 - IDIUse=3 WtCom= 9.47D-01 WtEn= 5.29D-02 - Coeff-Com: -0.416D-02 0.456D-01 0.104D+00 0.855D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.394D-02 0.432D-01 0.981D-01 0.863D+00 - Gap= 0.252 Goal= None Shift= 0.000 - Gap= 0.277 Goal= None Shift= 0.000 - RMSDP=6.02D-04 MaxDP=1.15D-02 DE=-1.53D-01 OVMax= 2.24D-02 - - Cycle 5 Pass 1 IDiag 1: - E= -118.506294252352 Delta-E= -0.001658329121 Rises=F Damp=F - DIIS: error= 3.19D-03 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.506294252352 IErMin= 5 ErrMin= 3.19D-03 - ErrMax= 3.19D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-03 BMatP= 7.23D-03 - IDIUse=3 WtCom= 9.68D-01 WtEn= 3.19D-02 - Coeff-Com: -0.196D-02-0.322D-01-0.604D-02 0.442D+00 0.598D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.897D-01 0.910D+00 - Coeff: -0.190D-02-0.312D-01-0.585D-02 0.431D+00 0.608D+00 - Gap= 0.253 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=2.28D-04 MaxDP=6.87D-03 DE=-1.66D-03 OVMax= 1.03D-02 - - Cycle 6 Pass 1 IDiag 1: - E= -118.507083152223 Delta-E= -0.000788899871 Rises=F Damp=F - DIIS: error= 7.88D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.507083152223 IErMin= 6 ErrMin= 7.88D-04 - ErrMax= 7.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-04 BMatP= 2.87D-03 - IDIUse=3 WtCom= 9.92D-01 WtEn= 7.88D-03 - Coeff-Com: 0.169D-03-0.120D-01-0.163D-01-0.417D-01 0.133D+00 0.937D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.168D-03-0.119D-01-0.161D-01-0.414D-01 0.132D+00 0.937D+00 - Gap= 0.253 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=8.12D-05 MaxDP=1.88D-03 DE=-7.89D-04 OVMax= 3.23D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -118.507149068945 Delta-E= -0.000065916721 Rises=F Damp=F - DIIS: error= 2.08D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -118.507149068945 IErMin= 7 ErrMin= 2.08D-04 - ErrMax= 2.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-05 BMatP= 1.53D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.08D-03 - Coeff-Com: -0.260D-04 0.165D-02-0.160D-02-0.640D-01-0.530D-01 0.176D+00 - Coeff-Com: 0.941D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.100D+01 - Coeff: -0.259D-04 0.164D-02-0.160D-02-0.639D-01-0.529D-01 0.175D+00 - Coeff: 0.941D+00 - Gap= 0.253 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=3.27D-05 MaxDP=7.30D-04 DE=-6.59D-05 OVMax= 1.28D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -118.507156057706 Delta-E= -0.000006988761 Rises=F Damp=F - DIIS: error= 7.07D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -118.507156057706 IErMin= 8 ErrMin= 7.07D-05 - ErrMax= 7.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-06 BMatP= 1.41D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.386D-04 0.161D-02 0.872D-03-0.174D-01-0.285D-01-0.235D-01 - Coeff-Com: 0.305D+00 0.762D+00 - Coeff: -0.386D-04 0.161D-02 0.872D-03-0.174D-01-0.285D-01-0.235D-01 - Coeff: 0.305D+00 0.762D+00 - Gap= 0.253 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=7.83D-06 MaxDP=2.32D-04 DE=-6.99D-06 OVMax= 3.14D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -118.507156590758 Delta-E= -0.000000533053 Rises=F Damp=F - DIIS: error= 3.18D-05 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -118.507156590758 IErMin= 9 ErrMin= 3.18D-05 - ErrMax= 3.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-07 BMatP= 1.66D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.252D-04 0.465D-03 0.418D-03-0.119D-02-0.656D-02-0.240D-01 - Coeff-Com: 0.409D-01 0.296D+00 0.694D+00 - Coeff: -0.252D-04 0.465D-03 0.418D-03-0.119D-02-0.656D-02-0.240D-01 - Coeff: 0.409D-01 0.296D+00 0.694D+00 - Gap= 0.253 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=2.36D-06 MaxDP=8.31D-05 DE=-5.33D-07 OVMax= 1.23D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -118.507156648029 Delta-E= -0.000000057270 Rises=F Damp=F - DIIS: error= 1.10D-05 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -118.507156648029 IErMin=10 ErrMin= 1.10D-05 - ErrMax= 1.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-08 BMatP= 2.24D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.145D-05-0.669D-04 0.128D-04 0.252D-02 0.214D-02-0.511D-02 - Coeff-Com: -0.365D-01-0.165D-01 0.270D+00 0.784D+00 - Coeff: -0.145D-05-0.669D-04 0.128D-04 0.252D-02 0.214D-02-0.511D-02 - Coeff: -0.365D-01-0.165D-01 0.270D+00 0.784D+00 - Gap= 0.253 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=1.03D-06 MaxDP=2.24D-05 DE=-5.73D-08 OVMax= 4.09D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -118.507156658061 Delta-E= -0.000000010032 Rises=F Damp=F - DIIS: error= 1.47D-06 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -118.507156658061 IErMin=11 ErrMin= 1.47D-06 - ErrMax= 1.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.87D-10 BMatP= 3.05D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.845D-06-0.223D-04-0.210D-04-0.143D-03 0.136D-03 0.208D-02 - Coeff-Com: 0.449D-03-0.175D-01-0.689D-01-0.413D-01 0.113D+01 - Coeff: 0.845D-06-0.223D-04-0.210D-04-0.143D-03 0.136D-03 0.208D-02 - Coeff: 0.449D-03-0.175D-01-0.689D-01-0.413D-01 0.113D+01 - Gap= 0.253 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=2.54D-07 MaxDP=4.71D-06 DE=-1.00D-08 OVMax= 9.61D-06 - - Cycle 12 Pass 1 IDiag 1: - E= -118.507156658501 Delta-E= -0.000000000441 Rises=F Damp=F - DIIS: error= 3.30D-07 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -118.507156658501 IErMin=12 ErrMin= 3.30D-07 - ErrMax= 3.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-11 BMatP= 6.87D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.255D-06 0.382D-05-0.143D-05-0.157D-03-0.115D-03 0.187D-03 - Coeff-Com: 0.224D-02 0.199D-02-0.117D-01-0.450D-01-0.511D-01 0.110D+01 - Coeff: 0.255D-06 0.382D-05-0.143D-05-0.157D-03-0.115D-03 0.187D-03 - Coeff: 0.224D-02 0.199D-02-0.117D-01-0.450D-01-0.511D-01 0.110D+01 - Gap= 0.253 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=5.74D-08 MaxDP=1.28D-06 DE=-4.41D-10 OVMax= 1.87D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -118.507156658527 Delta-E= -0.000000000026 Rises=F Damp=F - DIIS: error= 8.23D-08 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -118.507156658527 IErMin=13 ErrMin= 8.23D-08 - ErrMax= 8.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-12 BMatP= 3.83D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.350D-08 0.133D-05 0.937D-06 0.304D-05-0.119D-04-0.118D-03 - Coeff-Com: 0.668D-04 0.110D-02 0.385D-02 0.111D-03-0.720D-01 0.383D-01 - Coeff-Com: 0.103D+01 - Coeff: -0.350D-08 0.133D-05 0.937D-06 0.304D-05-0.119D-04-0.118D-03 - Coeff: 0.668D-04 0.110D-02 0.385D-02 0.111D-03-0.720D-01 0.383D-01 - Coeff: 0.103D+01 - Gap= 0.253 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=1.49D-08 MaxDP=2.35D-07 DE=-2.58D-11 OVMax= 4.07D-07 - - Cycle 14 Pass 1 IDiag 1: - E= -118.507156658529 Delta-E= -0.000000000002 Rises=F Damp=F - DIIS: error= 2.05D-08 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -118.507156658529 IErMin=14 ErrMin= 2.05D-08 - ErrMax= 2.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-13 BMatP= 2.00D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.131D-08 0.391D-07 0.237D-06 0.716D-05 0.226D-05-0.228D-04 - Coeff-Com: -0.867D-04 0.729D-04 0.936D-03 0.192D-02-0.756D-02-0.406D-01 - Coeff-Com: 0.130D+00 0.915D+00 - Coeff: -0.131D-08 0.391D-07 0.237D-06 0.716D-05 0.226D-05-0.228D-04 - Coeff: -0.867D-04 0.729D-04 0.936D-03 0.192D-02-0.756D-02-0.406D-01 - Coeff: 0.130D+00 0.915D+00 - Gap= 0.253 Goal= None Shift= 0.000 - Gap= 0.280 Goal= None Shift= 0.000 - RMSDP=3.48D-09 MaxDP=7.49D-08 DE=-1.76D-12 OVMax= 1.16D-07 - - SCF Done: E(UB3LYP) = -118.507156659 A.U. after 14 cycles - NFock= 14 Conv=0.35D-08 -V/T= 2.0057 - = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5019 - = 0.00000000000 - KE= 1.178412865307D+02 PE=-4.249542959045D+02 EE= 1.130787841427D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7539, after 0.7500 - Leave Link 502 at Sat Jun 26 10:41:24 2021, MaxMem= 3355443200 cpu: 82.5 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 10:41:24 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l801.exe) - DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 - Range of M.O.s used for correlation: 1 96 - NBasis= 96 NAE= 13 NBE= 12 NFC= 0 NFV= 0 - NROrb= 96 NOA= 13 NOB= 12 NVA= 83 NVB= 84 - - **** Warning!!: The largest alpha MO coefficient is 0.10537953D+02 - - - **** Warning!!: The largest beta MO coefficient is 0.10655356D+02 - - Leave Link 801 at Sat Jun 26 10:41:24 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l1101.exe) - Using compressed storage, NAtomX= 10. - Will process 11 centers per pass. - Leave Link 1101 at Sat Jun 26 10:41:24 2021, MaxMem= 3355443200 cpu: 4.5 - (Enter /Local/ce_dana/g09/l1102.exe) - Symmetrizing basis deriv contribution to polar: - IMax=3 JMax=2 DiffMx= 0.00D+00 - Leave Link 1102 at Sat Jun 26 10:41:25 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l1110.exe) - Forming Gx(P) for the SCF density, NAtomX= 10. - Integral derivatives from FoFJK, PRISM(SPDF). - Do as many integral derivatives as possible in FoFJK. - G2DrvN: MDV= 3355443016. - G2DrvN: will do 11 centers at a time, making 1 passes. - Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-12. - FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 3107 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - End of G2Drv F.D. properties file 721 does not exist. - End of G2Drv F.D. properties file 722 does not exist. - End of G2Drv F.D. properties file 788 does not exist. - Leave Link 1110 at Sat Jun 26 10:41:37 2021, MaxMem= 3355443200 cpu: 120.6 - (Enter /Local/ce_dana/g09/l1002.exe) - Minotr: UHF open shell wavefunction. - IDoAtm=1111111111 - Direct CPHF calculation. - Differentiating once with respect to nuclear coordinates. - Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. - Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. - NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. - MDV= 3355442904 using IRadAn= 1. - Generate precomputed XC quadrature information. - Keep R1 and R2 ints in memory in canonical form, NReq=22605689. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Solving linear equations simultaneously, MaxMat= 0. - There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. - 27 vectors produced by pass 0 Test12= 6.32D-15 3.03D-09 XBig12= 1.33D-01 1.38D-01. - AX will form 27 AO Fock derivatives at one time. - 27 vectors produced by pass 1 Test12= 6.32D-15 3.03D-09 XBig12= 7.29D-03 2.07D-02. - 27 vectors produced by pass 2 Test12= 6.32D-15 3.03D-09 XBig12= 1.17D-04 1.91D-03. - 27 vectors produced by pass 3 Test12= 6.32D-15 3.03D-09 XBig12= 9.43D-07 1.42D-04. - 27 vectors produced by pass 4 Test12= 6.32D-15 3.03D-09 XBig12= 6.53D-09 1.16D-05. - 26 vectors produced by pass 5 Test12= 6.32D-15 3.03D-09 XBig12= 2.55D-11 8.18D-07. - 12 vectors produced by pass 6 Test12= 6.32D-15 3.03D-09 XBig12= 7.42D-14 4.63D-08. - InvSVY: IOpt=1 It= 1 EMax= 2.11D-15 - Solved reduced A of dimension 173 with 27 vectors. - End of Minotr F.D. properties file 721 does not exist. - End of Minotr F.D. properties file 722 does not exist. - End of Minotr F.D. properties file 788 does not exist. - Leave Link 1002 at Sat Jun 26 10:41:53 2021, MaxMem= 3355443200 cpu: 160.8 - (Enter /Local/ce_dana/g09/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -10.17359 -10.17302 -10.16377 -0.78534 -0.67635 - Alpha occ. eigenvalues -- -0.58179 -0.46633 -0.43415 -0.39915 -0.38282 - Alpha occ. eigenvalues -- -0.35390 -0.33634 -0.20558 - Alpha virt. eigenvalues -- 0.04764 0.08075 0.08261 0.09086 0.12241 - Alpha virt. eigenvalues -- 0.13238 0.14751 0.20245 0.25201 0.29178 - Alpha virt. eigenvalues -- 0.30232 0.32253 0.33453 0.36674 0.40875 - Alpha virt. eigenvalues -- 0.46068 0.53663 0.55516 0.56924 0.57554 - Alpha virt. eigenvalues -- 0.58440 0.59327 0.60746 0.61662 0.63177 - Alpha virt. eigenvalues -- 0.69607 0.85007 0.89275 0.96074 1.06249 - Alpha virt. eigenvalues -- 1.11678 1.23669 1.26024 1.39925 1.40378 - Alpha virt. eigenvalues -- 1.44399 1.46559 1.46902 1.49634 1.51919 - Alpha virt. eigenvalues -- 1.52972 1.59858 1.64731 1.69233 1.69649 - Alpha virt. eigenvalues -- 1.71890 1.77485 1.79051 1.90451 1.94241 - Alpha virt. eigenvalues -- 2.01010 2.05285 2.09035 2.11032 2.18075 - Alpha virt. eigenvalues -- 2.24978 2.27794 2.37961 2.38385 2.45041 - Alpha virt. eigenvalues -- 2.46550 2.50465 2.52087 2.54485 2.55172 - Alpha virt. eigenvalues -- 2.59152 2.61884 2.66968 2.70802 2.71429 - Alpha virt. eigenvalues -- 2.78948 2.83045 3.02820 3.27610 3.70606 - Alpha virt. eigenvalues -- 3.77548 3.78388 3.80748 4.10732 4.22055 - Alpha virt. eigenvalues -- 23.81136 23.84734 23.91886 - Beta occ. eigenvalues -- -10.17388 -10.16231 -10.15935 -0.77527 -0.65802 - Beta occ. eigenvalues -- -0.56786 -0.46198 -0.42822 -0.39331 -0.37275 - Beta occ. eigenvalues -- -0.34879 -0.33392 - Beta virt. eigenvalues -- -0.05361 0.05085 0.08348 0.08781 0.09231 - Beta virt. eigenvalues -- 0.12439 0.13316 0.14952 0.20797 0.25799 - Beta virt. eigenvalues -- 0.29694 0.30453 0.32404 0.33861 0.37658 - Beta virt. eigenvalues -- 0.43395 0.50236 0.54598 0.56043 0.57270 - Beta virt. eigenvalues -- 0.57665 0.58977 0.59648 0.61074 0.62207 - Beta virt. eigenvalues -- 0.63972 0.70997 0.86292 0.89482 0.96866 - Beta virt. eigenvalues -- 1.08312 1.12725 1.24176 1.26972 1.40714 - Beta virt. eigenvalues -- 1.41164 1.44629 1.46856 1.47246 1.49751 - Beta virt. eigenvalues -- 1.52231 1.55835 1.60600 1.64908 1.69542 - Beta virt. eigenvalues -- 1.71454 1.72562 1.78006 1.80062 1.91564 - Beta virt. eigenvalues -- 1.96551 2.01491 2.05347 2.09411 2.12156 - Beta virt. eigenvalues -- 2.18784 2.25352 2.28100 2.38141 2.38617 - Beta virt. eigenvalues -- 2.45317 2.46888 2.50609 2.52304 2.55351 - Beta virt. eigenvalues -- 2.56337 2.59498 2.62543 2.67392 2.71682 - Beta virt. eigenvalues -- 2.72880 2.79942 2.86390 3.03297 3.28102 - Beta virt. eigenvalues -- 3.72652 3.77659 3.78545 3.80870 4.11629 - Beta virt. eigenvalues -- 4.22824 23.82419 23.84869 23.92156 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 C 5.232405 0.363554 -0.081536 0.401182 0.402933 -0.038827 - 2 C 0.363554 4.875049 0.361046 -0.039717 -0.036304 0.407984 - 3 C -0.081536 0.361046 4.903614 -0.000462 0.002948 -0.039163 - 4 H 0.401182 -0.039717 -0.000462 0.563331 -0.037532 0.007549 - 5 H 0.402933 -0.036304 0.002948 -0.037532 0.556386 -0.010771 - 6 H -0.038827 0.407984 -0.039163 0.007549 -0.010771 0.601260 - 7 H -0.044402 0.406829 -0.044982 -0.007068 0.006711 -0.037048 - 8 H 0.000535 -0.037355 0.398009 -0.000657 0.001819 -0.007641 - 9 H 0.009569 -0.031165 0.391457 -0.000242 -0.000369 -0.004867 - 10 H -0.003302 -0.036836 0.400772 0.003818 -0.000438 0.009055 - 7 8 9 10 - 1 C -0.044402 0.000535 0.009569 -0.003302 - 2 C 0.406829 -0.037355 -0.031165 -0.036836 - 3 C -0.044982 0.398009 0.391457 0.400772 - 4 H -0.007068 -0.000657 -0.000242 0.003818 - 5 H 0.006711 0.001819 -0.000369 -0.000438 - 6 H -0.037048 -0.007641 -0.004867 0.009055 - 7 H 0.605869 0.009724 -0.004692 -0.007019 - 8 H 0.009724 0.590528 -0.028330 -0.032164 - 9 H -0.004692 -0.028330 0.593409 -0.028856 - 10 H -0.007019 -0.032164 -0.028856 0.590655 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 C 1.177750 -0.052856 -0.040571 0.003231 0.003232 -0.002392 - 2 C -0.052856 -0.052546 0.021076 -0.001988 -0.002085 0.003406 - 3 C -0.040571 0.021076 0.106197 0.000203 -0.000499 -0.003866 - 4 H 0.003231 -0.001988 0.000203 -0.053648 0.003819 -0.000346 - 5 H 0.003232 -0.002085 -0.000499 0.003819 -0.054359 0.001041 - 6 H -0.002392 0.003406 -0.003866 -0.000346 0.001041 0.003286 - 7 H -0.014289 0.009975 -0.016561 0.000785 -0.000076 0.001650 - 8 H 0.007642 -0.001531 -0.009075 0.000134 -0.000008 0.000435 - 9 H 0.003042 -0.001473 -0.014908 0.000004 0.000041 0.000631 - 10 H 0.002005 0.000384 -0.002814 -0.000148 0.000093 0.000035 - 7 8 9 10 - 1 C -0.014289 0.007642 0.003042 0.002005 - 2 C 0.009975 -0.001531 -0.001473 0.000384 - 3 C -0.016561 -0.009075 -0.014908 -0.002814 - 4 H 0.000785 0.000134 0.000004 -0.000148 - 5 H -0.000076 -0.000008 0.000041 0.000093 - 6 H 0.001650 0.000435 0.000631 0.000035 - 7 H 0.041704 0.000921 0.003436 0.000717 - 8 H 0.000921 0.000436 0.003259 0.001094 - 9 H 0.003436 0.003259 0.017670 0.001072 - 10 H 0.000717 0.001094 0.001072 -0.002246 - Mulliken charges and spin densities: - 1 2 - 1 C -0.242111 1.086795 - 2 C -0.233085 -0.077637 - 3 C -0.291702 0.039183 - 4 H 0.109798 -0.047954 - 5 H 0.114618 -0.048801 - 6 H 0.112469 0.003881 - 7 H 0.116079 0.028262 - 8 H 0.105532 0.003306 - 9 H 0.104086 0.012773 - 10 H 0.104316 0.000192 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 C -0.017696 0.990040 - 2 C -0.004537 -0.045494 - 3 C 0.022232 0.055454 - APT charges: - 1 - 1 C -0.723199 - 2 C -0.703073 - 3 C -0.959533 - 4 H 0.345278 - 5 H 0.397458 - 6 H 0.332282 - 7 H 0.330097 - 8 H 0.298233 - 9 H 0.386322 - 10 H 0.296134 - Sum of APT charges = -0.00000 - APT charges with hydrogens summed into heavy atoms: - 1 - 1 C 0.019537 - 2 C -0.040695 - 3 C 0.021157 - Electronic spatial extent (au): = 213.1635 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -0.2270 Y= 0.0547 Z= 0.0250 Tot= 0.2349 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -22.0310 YY= -21.5617 ZZ= -20.5250 - XY= -0.6285 XZ= 0.3690 YZ= 0.4209 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= -0.6584 YY= -0.1891 ZZ= 0.8476 - XY= -0.6285 XZ= 0.3690 YZ= 0.4209 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= -1.7688 YYY= 0.7686 ZZZ= 0.1886 XYY= -0.6233 - XXY= -0.5609 XXZ= 1.0407 XZZ= 0.7573 YZZ= -0.2354 - YYZ= -0.4953 XYZ= 0.5640 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -198.0813 YYYY= -67.3412 ZZZZ= -43.7193 XXXY= -4.9294 - XXXZ= 3.2831 YYYX= -0.1275 YYYZ= 1.4289 ZZZX= 0.5960 - ZZZY= 0.1974 XXYY= -43.5389 XXZZ= -38.3098 YYZZ= -16.7793 - XXYZ= 0.7259 YYXZ= -0.5444 ZZXY= -0.1946 - N-N= 7.552706857262D+01 E-N=-4.249542961559D+02 KE= 1.178412865307D+02 - Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 - Approx polarizability: 48.321 -2.942 43.852 1.188 1.201 45.682 - Isotropic Fermi Contact Couplings - Atom a.u. MegaHertz Gauss 10(-4) cm-1 - 1 C(13) 0.07259 81.60042 29.11706 27.21897 - 2 C(13) -0.02845 -31.98683 -11.41370 -10.66966 - 3 C(13) 0.07362 82.76598 29.53296 27.60776 - 4 H(1) -0.01360 -60.77711 -21.68678 -20.27306 - 5 H(1) -0.01389 -62.06801 -22.14741 -20.70366 - 6 H(1) 0.00196 8.74474 3.12034 2.91693 - 7 H(1) 0.01478 66.05585 23.57037 22.03386 - 8 H(1) -0.00088 -3.94927 -1.40920 -1.31734 - 9 H(1) 0.00294 13.13169 4.68571 4.38026 - 10 H(1) -0.00073 -3.25271 -1.16065 -1.08499 - -------------------------------------------------------- - Center ---- Spin Dipole Couplings ---- - 3XX-RR 3YY-RR 3ZZ-RR - -------------------------------------------------------- - 1 Atom -0.033666 0.387179 -0.353513 - 2 Atom 0.015228 0.000570 -0.015798 - 3 Atom 0.060381 -0.023376 -0.037005 - 4 Atom -0.041453 0.018298 0.023155 - 5 Atom -0.006821 -0.033150 0.039971 - 6 Atom 0.001802 0.004074 -0.005876 - 7 Atom 0.003763 -0.000181 -0.003582 - 8 Atom 0.007629 -0.005241 -0.002388 - 9 Atom 0.008495 -0.002386 -0.006109 - 10 Atom 0.006552 -0.002347 -0.004205 - -------------------------------------------------------- - XY XZ YZ - -------------------------------------------------------- - 1 Atom 0.727444 -0.347129 -0.460379 - 2 Atom -0.004284 -0.004120 -0.006476 - 3 Atom 0.036055 -0.000919 -0.000292 - 4 Atom 0.007732 -0.041398 0.048631 - 5 Atom 0.025696 0.053298 -0.024772 - 6 Atom -0.011206 -0.006362 0.005641 - 7 Atom -0.010945 0.007441 -0.007088 - 8 Atom 0.004019 -0.007854 -0.005745 - 9 Atom -0.003753 0.000357 -0.000594 - 10 Atom 0.005877 0.006975 0.005550 - -------------------------------------------------------- - - - --------------------------------------------------------------------------------- - Anisotropic Spin Dipole Couplings in Principal Axis System - --------------------------------------------------------------------------------- - - Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes - - Baa -0.5806 -77.911 -27.801 -25.988 0.8189 -0.5635 0.1094 - 1 C(13) Bbb -0.5739 -77.009 -27.479 -25.687 0.1196 0.3538 0.9276 - Bcc 1.1545 154.920 55.279 51.676 0.5614 0.7465 -0.3571 - - Baa -0.0189 -2.534 -0.904 -0.845 0.1549 0.3426 0.9266 - 2 C(13) Bbb 0.0023 0.311 0.111 0.104 0.1849 0.9113 -0.3679 - Bcc 0.0166 2.223 0.793 0.742 0.9705 -0.2284 -0.0778 - - Baa -0.0370 -4.968 -1.773 -1.657 0.0683 -0.1595 0.9848 - 3 C(13) Bbb -0.0367 -4.931 -1.760 -1.645 -0.3413 0.9239 0.1733 - Bcc 0.0738 9.899 3.532 3.302 0.9375 0.3480 -0.0087 - - Baa -0.0721 -38.487 -13.733 -12.838 0.7838 -0.3448 0.5165 - 4 H(1) Bbb -0.0031 -1.633 -0.583 -0.545 0.5779 0.7094 -0.4034 - Bcc 0.0752 40.119 14.316 13.382 -0.2273 0.6147 0.7553 - - Baa -0.0728 -38.864 -13.868 -12.964 -0.6086 0.6646 0.4335 - 5 H(1) Bbb -0.0024 -1.280 -0.457 -0.427 0.5920 0.7441 -0.3096 - Bcc 0.0752 40.144 14.324 13.391 0.5283 -0.0682 0.8463 - - Baa -0.0096 -5.111 -1.824 -1.705 0.6108 0.1831 0.7703 - 6 H(1) Bbb -0.0077 -4.113 -1.468 -1.372 0.4674 0.7019 -0.5375 - Bcc 0.0173 9.224 3.292 3.077 -0.6391 0.6884 0.3432 - - Baa -0.0096 -5.147 -1.837 -1.717 0.4219 0.8030 0.4209 - 7 H(1) Bbb -0.0082 -4.365 -1.558 -1.456 -0.5939 -0.1059 0.7975 - Bcc 0.0178 9.512 3.394 3.173 0.6850 -0.5864 0.4322 - - Baa -0.0100 -5.325 -1.900 -1.776 0.1444 0.7114 0.6878 - 8 H(1) Bbb -0.0041 -2.164 -0.772 -0.722 -0.5714 0.6274 -0.5291 - Bcc 0.0140 7.489 2.672 2.498 0.8079 0.3166 -0.4971 - - Baa -0.0062 -3.311 -1.182 -1.105 0.0202 0.1729 0.9847 - 9 H(1) Bbb -0.0035 -1.854 -0.662 -0.618 0.2994 0.9387 -0.1710 - Bcc 0.0097 5.166 1.843 1.723 0.9539 -0.2983 0.0328 - - Baa -0.0092 -4.893 -1.746 -1.632 -0.1712 -0.5287 0.8314 - 10 H(1) Bbb -0.0046 -2.443 -0.872 -0.815 -0.5967 0.7271 0.3396 - Bcc 0.0137 7.336 2.618 2.447 0.7840 0.4380 0.4399 - - - --------------------------------------------------------------------------------- - - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Sat Jun 26 10:41:53 2021, MaxMem= 3355443200 cpu: 1.6 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral second derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 10:41:54 2021, MaxMem= 3355443200 cpu: 3.2 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 10:41:54 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral second derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 100147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 100147 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 10:42:05 2021, MaxMem= 3355443200 cpu: 112.7 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-8.93278462D-02 2.15243296D-02 9.84815619D-03 - Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 - 0.00000000D+00 0.00000000D+00 0.00000000D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.004837130 0.003557847 -0.002725253 - 2 6 0.000616254 -0.007230944 -0.001294153 - 3 6 -0.004530048 0.005728132 0.003146051 - 4 1 -0.004348367 -0.002297402 -0.003900649 - 5 1 -0.000291770 -0.001028706 0.006345061 - 6 1 0.002217446 0.002076192 0.002953997 - 7 1 -0.001080121 0.002731554 -0.002745502 - 8 1 0.001480513 -0.003072378 0.003097344 - 9 1 0.003391275 0.001705090 -0.001611722 - 10 1 -0.002292312 -0.002169385 -0.003265173 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.007230944 RMS 0.003340817 - Force constants in Cartesian coordinates: - 1 2 3 4 5 - 1 0.447142D+00 - 2 0.181612D+00 0.153148D+00 - 3 0.290684D-01 -0.198305D-01 0.586863D+00 - 4 -0.175931D+00 -0.649853D-01 0.454451D-01 0.471564D+00 - 5 -0.652916D-01 -0.731242D-01 0.253308D-01 0.460892D-01 0.467459D+00 - 6 0.396400D-01 0.225678D-01 -0.106919D+00 0.575181D-01 -0.134929D-01 - 7 -0.243901D-01 0.110101D-01 0.171691D-01 -0.101364D+00 0.469479D-01 - 8 -0.216785D-03 0.114984D-01 0.300234D-02 0.315936D-01 -0.121222D+00 - 9 0.151198D-01 -0.412043D-02 -0.984153D-02 0.183411D-01 -0.357760D-01 - 10 -0.183567D+00 -0.818237D-01 -0.112883D+00 -0.121579D-01 -0.744877D-02 - 11 -0.850177D-01 -0.543242D-01 -0.543262D-01 -0.526920D-02 -0.289466D-02 - 12 -0.115377D+00 -0.521187D-01 -0.152713D+00 0.993125D-02 0.399901D-02 - 13 -0.495073D-01 -0.205610D-01 0.165052D-01 0.315607D-02 -0.481767D-02 - 14 -0.208706D-01 -0.252592D-01 0.444960D-01 -0.110405D-02 0.265886D-02 - 15 0.196458D-01 0.409480D-01 -0.316342D+00 -0.399201D-02 0.125833D-02 - 16 -0.190266D-01 -0.125270D-01 -0.196790D-01 -0.113445D+00 -0.605094D-01 - 17 -0.758494D-02 -0.556389D-02 -0.911375D-02 -0.603129D-01 -0.102756D+00 - 18 0.851813D-02 0.664523D-02 0.101537D-01 -0.906449D-01 -0.775302D-01 - 19 0.313947D-02 -0.160582D-01 0.228644D-01 -0.592551D-01 0.309147D-01 - 20 -0.753988D-03 -0.583397D-02 0.105773D-01 0.355572D-01 -0.150761D+00 - 21 0.364037D-02 0.856380D-02 -0.126242D-01 -0.471258D-01 0.107773D+00 - 22 0.145586D-02 -0.259801D-03 -0.137934D-02 -0.720145D-02 0.127399D-01 - 23 -0.181420D-02 0.835088D-03 0.234804D-03 0.771114D-02 -0.158188D-01 - 24 -0.641890D-03 -0.496961D-03 0.119106D-02 0.526995D-02 -0.105866D-01 - 25 -0.129595D-02 0.317424D-02 0.244878D-02 -0.147742D-01 -0.817384D-02 - 26 0.910678D-03 -0.179836D-02 -0.169016D-02 0.216064D-01 0.858018D-02 - 27 0.164163D-02 -0.242492D-02 -0.343640D-03 0.109776D-01 0.576136D-02 - 28 0.198003D-02 0.418561D-03 0.440164D-03 0.940733D-02 0.954948D-02 - 29 -0.973008D-03 0.422095D-03 0.131934D-02 -0.108860D-01 -0.121212D-01 - 30 -0.125520D-02 0.266624D-03 0.575685D-03 -0.572043D-02 -0.673665D-02 - 6 7 8 9 10 - 6 0.523924D+00 - 7 0.194524D-01 0.508797D+00 - 8 -0.278179D-01 0.405204D-01 0.498350D+00 - 9 -0.874086D-01 0.264123D-01 -0.303132D-01 0.524064D+00 - 10 -0.176776D-01 0.105965D-02 -0.567063D-03 -0.688565D-03 0.192294D+00 - 11 -0.674694D-02 -0.654194D-03 0.205803D-03 0.189780D-03 0.904204D-01 - 12 0.957267D-02 -0.185738D-03 0.549083D-03 0.727898D-03 0.123255D+00 - 13 0.230428D-01 -0.984106D-03 -0.831452D-03 0.483916D-03 0.439478D-02 - 14 0.794546D-02 -0.116337D-03 -0.189191D-02 0.630193D-03 0.287761D-03 - 15 -0.453087D-02 0.261581D-03 0.505146D-03 -0.268934D-03 0.354060D-02 - 16 -0.898297D-01 0.100074D-01 0.104851D-01 0.152054D-01 -0.299254D-02 - 17 -0.758906D-01 -0.104794D-01 -0.125631D-01 -0.184054D-01 -0.166105D-02 - 18 -0.170221D+00 -0.679436D-02 -0.738404D-02 -0.108171D-01 0.287397D-02 - 19 -0.419013D-01 -0.588542D-02 0.159948D-01 -0.133388D-01 0.100066D-02 - 20 0.106819D+00 0.983001D-02 -0.191032D-01 0.153053D-01 -0.192259D-03 - 21 -0.158125D+00 0.511647D-02 -0.112797D-01 0.897940D-02 0.610380D-03 - 22 -0.119749D-01 -0.703150D-01 0.477750D-01 -0.493362D-01 -0.106252D-03 - 23 0.142394D-01 0.481185D-01 -0.158523D+00 0.111676D+00 0.817613D-04 - 24 0.103020D-01 -0.502349D-01 0.112412D+00 -0.161593D+00 0.103782D-04 - 25 0.635912D-02 -0.206510D+00 -0.858793D-01 0.777214D-01 0.215428D-03 - 26 -0.102128D-01 -0.869381D-01 -0.944633D-01 0.433452D-01 0.270823D-03 - 27 -0.586016D-02 0.777760D-01 0.430004D-01 -0.873890D-01 0.274605D-03 - 28 0.153710D-01 -0.110415D+00 -0.588744D-01 -0.899205D-01 -0.141064D-03 - 29 -0.174107D-01 -0.582389D-01 -0.102288D+00 -0.825316D-01 0.632101D-03 - 30 -0.107337D-01 -0.889729D-01 -0.826742D-01 -0.176453D+00 0.683671D-03 - 11 12 13 14 15 - 11 0.517553D-01 - 12 0.567892D-01 0.152575D+00 - 13 0.296150D-02 -0.192804D-01 0.455033D-01 - 14 0.418529D-02 -0.994045D-02 0.222705D-01 0.213076D-01 - 15 0.387669D-02 -0.108230D-01 -0.218501D-01 -0.458738D-01 0.330290D+00 - 16 -0.280920D-02 0.284947D-02 0.121296D-02 0.943274D-03 0.471057D-03 - 17 0.188352D-03 0.114216D-02 0.627147D-03 0.178778D-03 -0.140302D-04 - 18 0.759037D-03 0.990926D-04 -0.566672D-03 0.221535D-03 0.125680D-02 - 19 0.440141D-03 -0.765663D-03 -0.302342D-02 -0.165117D-02 0.162325D-02 - 20 0.620977D-03 -0.195194D-03 -0.669124D-03 -0.165517D-02 -0.304065D-03 - 21 -0.700179D-03 0.846866D-03 0.173724D-02 0.218962D-02 0.281955D-03 - 22 0.972676D-04 0.262755D-04 -0.206416D-03 0.289365D-03 0.218673D-03 - 23 0.151652D-04 -0.778588D-04 0.492743D-03 -0.615444D-04 -0.244337D-03 - 24 0.337900D-04 -0.863106D-04 -0.144436D-03 -0.788172D-04 -0.491542D-04 - 25 -0.113612D-03 -0.130301D-03 -0.466627D-03 -0.567386D-04 0.185556D-03 - 26 0.205671D-04 -0.117323D-04 0.496350D-03 0.368584D-03 -0.212859D-03 - 27 0.107142D-03 -0.930857D-04 -0.105833D-04 0.286980D-03 0.609161D-04 - 28 -0.554431D-04 -0.323105D-03 -0.792464D-04 0.799769D-05 -0.104409D-03 - 29 0.227371D-03 -0.135593D-03 0.309781D-04 0.168649D-03 0.609409D-04 - 30 0.176612D-04 -0.105968D-03 0.830871D-04 0.123239D-03 0.123745D-03 - 16 17 18 19 20 - 16 0.129062D+00 - 17 0.655023D-01 0.110613D+00 - 18 0.949590D-01 0.886263D-01 0.184452D+00 - 19 -0.466367D-02 0.113918D-01 -0.112773D-01 0.691694D-01 - 20 -0.302753D-02 0.110640D-01 -0.100478D-01 -0.425926D-01 0.166493D+00 - 21 -0.535700D-02 0.146116D-01 -0.159945D-01 0.404918D-01 -0.119686D+00 - 22 0.760431D-03 -0.808018D-03 0.262429D-03 -0.169322D-02 0.287526D-02 - 23 -0.715839D-03 0.432556D-03 0.130477D-03 0.296916D-02 -0.247277D-02 - 24 -0.466521D-03 0.606513D-03 0.103797D-02 0.256910D-02 -0.270443D-02 - 25 0.885348D-03 0.104151D-03 0.123169D-03 0.375272D-03 -0.986440D-04 - 26 -0.752911D-03 0.954828D-03 0.447288D-03 -0.805448D-03 0.114179D-02 - 27 -0.326338D-03 0.371145D-03 -0.110746D-03 -0.633008D-03 -0.629905D-04 - 28 -0.180077D-02 0.322079D-02 0.254659D-02 0.836004D-03 -0.928296D-03 - 29 0.341110D-02 -0.254942D-02 -0.186782D-02 -0.603264D-03 0.506001D-03 - 30 0.217350D-02 -0.193398D-02 0.143987D-03 0.367566D-03 0.298196D-03 - 21 22 23 24 25 - 21 0.175263D+00 - 22 0.197930D-02 0.737301D-01 - 23 -0.259415D-02 -0.565218D-01 0.173588D+00 - 24 -0.162844D-03 0.532562D-01 -0.121913D+00 0.173682D+00 - 25 -0.740663D-03 0.897566D-02 0.409671D-02 -0.380480D-02 0.225214D+00 - 26 0.633626D-03 -0.173854D-01 -0.938241D-02 0.705971D-02 0.935605D-01 - 27 0.604396D-03 0.177905D-01 0.895292D-02 -0.864056D-02 -0.884200D-01 - 28 -0.352128D-03 -0.539965D-02 -0.441812D-02 -0.581303D-02 -0.126180D-01 - 29 0.488062D-03 0.111983D-01 0.113878D-01 0.156672D-01 -0.661353D-02 - 30 0.930899D-03 -0.108429D-01 -0.104048D-01 -0.156811D-01 0.625778D-02 - 26 27 28 29 30 - 26 0.101627D+00 - 27 -0.459369D-01 0.912985D-01 - 28 -0.109629D-01 -0.190704D-01 0.118231D+00 - 29 -0.704916D-02 -0.100552D-01 0.620423D-01 0.111296D+00 - 30 0.657853D-02 0.104733D-01 0.972258D-01 0.944653D-01 0.190726D+00 - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Force constants in internal coordinates: - 1 2 3 4 5 - 1 0.305943D+00 - 2 0.393262D-02 0.336572D+00 - 3 0.249428D-02 0.114270D-02 0.339041D+00 - 4 0.194477D-01 0.634706D-03 0.322522D-03 0.265429D+00 - 5 0.630424D-02 -0.690293D-03 0.941055D-03 0.666694D-02 0.315048D+00 - 6 0.111025D-01 0.604763D-03 -0.343157D-03 0.746005D-02 0.372800D-02 - 7 -0.750082D-04 0.418492D-04 0.228357D-03 0.588834D-02 0.626031D-03 - 8 0.634972D-03 -0.409811D-04 0.505727D-04 0.515210D-02 0.676453D-03 - 9 0.216279D-03 0.387368D-03 -0.370042D-04 0.607423D-02 -0.103425D-02 - 10 0.730806D-02 0.474772D-02 -0.103232D-01 -0.136719D-02 0.352744D-02 - 11 0.100295D-01 -0.110655D-01 0.351161D-02 0.168919D-02 -0.269705D-02 - 12 -0.171308D-01 0.644324D-02 0.694238D-02 -0.298984D-03 -0.818996D-03 - 13 0.109656D-01 -0.181223D-02 0.406580D-03 0.855141D-02 -0.446634D-02 - 14 0.797827D-02 0.291273D-02 -0.108482D-02 -0.116041D-01 0.246477D-02 - 15 0.872616D-02 -0.220950D-03 0.181401D-02 -0.118614D-01 -0.684289D-03 - 16 -0.128175D-01 -0.956112D-03 0.246502D-03 0.956102D-02 0.205435D-02 - 17 -0.149735D-01 0.526068D-03 -0.147351D-02 0.105222D-01 -0.174016D-02 - 18 -0.106425D-02 -0.412289D-03 0.659581D-04 -0.569615D-02 0.277898D-02 - 19 -0.320053D-02 -0.180794D-03 0.269669D-03 0.160621D-01 -0.123721D-02 - 20 0.431433D-02 0.164681D-03 0.500773D-03 0.139360D-01 -0.735797D-03 - 21 -0.260385D-02 0.811608D-03 -0.304689D-03 0.160167D-01 0.370163D-02 - 22 0.221148D-04 -0.604088D-04 -0.364658D-03 -0.158821D-01 0.262876D-03 - 23 0.174962D-02 -0.282970D-03 -0.766405D-04 -0.167863D-01 -0.937559D-03 - 24 -0.212976D-03 -0.496081D-03 -0.519251D-04 -0.159287D-01 -0.114432D-02 - 25 -0.770988D-03 0.814508D-03 0.576588D-03 -0.205774D-03 -0.272902D-02 - 26 -0.368810D-02 0.464668D-03 0.373648D-03 0.961947D-02 -0.138158D-02 - 27 0.474326D-02 0.152306D-02 0.885383D-03 -0.109358D-01 0.301340D-02 - 28 -0.918764D-03 -0.744398D-03 -0.103140D-02 -0.357265D-03 -0.275563D-02 - 29 -0.383588D-02 -0.109424D-02 -0.123434D-02 0.946798D-02 -0.140819D-02 - 30 0.459549D-02 -0.358436D-04 -0.722602D-03 -0.110873D-01 0.298679D-02 - 31 -0.511118D-03 0.103137D-02 -0.898899D-03 0.328224D-04 0.270496D-02 - 32 0.267718D-03 0.944579D-03 -0.844066D-03 0.322378D-04 0.171798D-02 - 33 0.114029D-02 0.968510D-03 -0.778728D-03 -0.120575D-03 0.224714D-02 - 34 -0.893003D-02 -0.763238D-03 0.380999D-04 0.197062D-02 0.109721D-02 - 35 -0.815119D-02 -0.850032D-03 0.929325D-04 0.197003D-02 0.110233D-03 - 36 -0.727862D-02 -0.826102D-03 0.158271D-03 0.181722D-02 0.639391D-03 - 37 0.705817D-02 -0.581652D-04 0.620987D-03 -0.194667D-02 -0.232591D-02 - 38 0.783700D-02 -0.144959D-03 0.675819D-03 -0.194726D-02 -0.331289D-02 - 39 0.870957D-02 -0.121029D-03 0.741158D-03 -0.210007D-02 -0.278373D-02 - 6 7 8 9 10 - 6 0.305223D+00 - 7 -0.843836D-03 0.319985D+00 - 8 0.638647D-03 0.294000D-02 0.319088D+00 - 9 0.598638D-03 0.311833D-02 0.294165D-02 0.319517D+00 - 10 -0.147810D-02 -0.214269D-03 -0.280567D-03 0.848913D-03 0.756780D-01 - 11 0.254954D-02 0.541935D-03 0.290328D-03 -0.305581D-03 -0.407308D-01 - 12 -0.110177D-02 -0.295106D-03 -0.191775D-04 -0.527376D-03 -0.345521D-01 - 13 -0.523083D-02 -0.238462D-02 0.630877D-02 -0.253873D-02 -0.468069D-02 - 14 -0.312353D-03 0.639773D-03 -0.183333D-02 -0.250077D-03 0.854477D-02 - 15 0.262430D-02 -0.346123D-03 -0.158114D-02 0.604479D-03 -0.385365D-02 - 16 -0.183321D-02 -0.109755D-04 -0.189710D-02 0.293326D-02 -0.305642D-02 - 17 0.267067D-02 0.289681D-02 -0.212239D-02 0.173356D-04 0.415626D-02 - 18 0.264035D-02 -0.656357D-03 0.781594D-03 -0.642139D-03 -0.980788D-03 - 19 0.400638D-02 0.135695D-04 -0.545543D-02 -0.560800D-02 0.267324D-03 - 20 -0.983261D-03 -0.536918D-02 0.957359D-04 -0.549524D-02 -0.433544D-03 - 21 -0.131117D-02 -0.551818D-02 -0.551067D-02 0.353315D-03 0.276361D-03 - 22 -0.116226D-02 0.550565D-02 0.557556D-02 0.233415D-03 0.188909D-03 - 23 -0.102050D-02 0.578452D-02 0.271616D-03 0.568190D-02 -0.222642D-03 - 24 0.376720D-03 0.194188D-03 0.561882D-02 0.545511D-02 -0.813488D-04 - 25 0.339220D-02 0.108355D-02 -0.191020D-03 -0.877694D-03 -0.351525D-03 - 26 -0.294269D-02 -0.145226D-03 0.447701D-03 0.949274D-03 -0.125376D-02 - 27 0.160939D-02 -0.772248D-03 -0.591199D-03 0.379626D-03 0.254884D-03 - 28 0.373017D-02 0.853993D-03 -0.114689D-03 -0.959107D-03 -0.624246D-03 - 29 -0.260472D-02 -0.374782D-03 0.524032D-03 0.867861D-03 -0.152648D-02 - 30 0.194737D-02 -0.100180D-02 -0.514867D-03 0.298213D-03 -0.178371D-04 - 31 -0.245445D-02 -0.216082D-03 -0.346626D-02 0.393784D-02 0.364850D-02 - 32 -0.190480D-02 0.315185D-02 -0.391223D-05 -0.319230D-02 0.377537D-02 - 33 -0.295672D-02 -0.384968D-02 0.348024D-02 0.262656D-03 0.356789D-02 - 34 0.295972D-02 0.625668D-03 -0.407651D-02 0.384573D-02 -0.187168D-02 - 35 0.350938D-02 0.399360D-02 -0.614161D-03 -0.328441D-02 -0.174480D-02 - 36 0.245746D-02 -0.300793D-02 0.286999D-02 0.170547D-03 -0.195229D-02 - 37 -0.629609D-03 -0.146255D-03 -0.286911D-02 0.305975D-02 -0.134209D-02 - 38 -0.799504D-04 0.322168D-02 0.593237D-03 -0.407039D-02 -0.121521D-02 - 39 -0.113187D-02 -0.377985D-02 0.407739D-02 -0.615439D-03 -0.142270D-02 - 11 12 13 14 15 - 11 0.755031D-01 - 12 -0.343457D-01 0.681572D-01 - 13 0.318902D-02 0.136913D-02 0.113680D+00 - 14 -0.646825D-02 -0.203687D-02 -0.380318D-01 0.494504D-01 - 15 0.523579D-02 -0.134820D-02 -0.333217D-01 -0.132460D-02 0.450679D-01 - 16 0.219611D-02 0.900011D-03 -0.362711D-01 -0.221899D-01 0.211961D-01 - 17 -0.478880D-02 0.682222D-03 -0.364925D-01 0.225704D-01 -0.220405D-01 - 18 0.515939D-03 0.429750D-03 0.251486D-01 -0.934458D-02 -0.840154D-02 - 19 -0.198198D-03 -0.226774D-04 -0.597783D-02 0.448689D-02 -0.429275D-02 - 20 0.120203D-02 -0.778717D-03 0.152905D-01 -0.313893D-02 -0.236338D-02 - 21 -0.105742D-03 -0.165753D-03 -0.702723D-02 -0.384655D-02 0.449287D-02 - 22 -0.545121D-03 0.329927D-03 -0.358766D-02 0.000000D+00 0.240514D-02 - 23 -0.328507D-04 0.242577D-03 0.436489D-02 0.807062D-04 0.174033D-03 - 24 -0.373232D-03 0.450455D-03 -0.323667D-02 0.256096D-02 -0.284740D-03 - 25 0.596310D-03 0.942728D-04 -0.207394D-03 0.698070D-02 -0.680448D-02 - 26 0.874744D-03 0.712401D-03 0.484447D-02 -0.118720D-01 -0.387826D-02 - 27 0.813347D-03 -0.734575D-03 -0.618576D-02 0.467343D-02 0.115133D-01 - 28 0.339386D-03 0.522139D-04 0.647249D-03 0.682624D-02 -0.694424D-02 - 29 0.617821D-03 0.670342D-03 0.569912D-02 -0.120264D-01 -0.401802D-02 - 30 0.556424D-03 -0.776634D-03 -0.533112D-02 0.451897D-02 0.113736D-01 - 31 -0.352145D-02 -0.121540D-03 -0.263056D-02 0.104271D-01 -0.909455D-02 - 32 -0.353752D-02 -0.241361D-03 -0.917043D-03 0.113227D-01 -0.105064D-01 - 33 -0.327804D-02 -0.302142D-03 0.509648D-03 0.990324D-02 -0.945078D-02 - 34 0.991568D-03 0.890126D-03 -0.560726D-02 -0.105415D-01 0.505145D-04 - 35 0.975493D-03 0.770305D-03 -0.389374D-02 -0.964592D-02 -0.136132D-02 - 36 0.123498D-02 0.709524D-03 -0.246705D-02 -0.110654D-01 -0.305710D-03 - 37 0.179994D-02 -0.453796D-03 0.323932D-02 0.453634D-05 0.106914D-01 - 38 0.178386D-02 -0.573617D-03 0.495284D-02 0.900135D-03 0.927957D-02 - 39 0.204335D-02 -0.634398D-03 0.637953D-02 -0.519327D-03 0.103352D-01 - 16 17 18 19 20 - 16 0.557499D-01 - 17 -0.338878D-02 0.550110D-01 - 18 -0.133095D-01 -0.138705D-01 0.195079D-01 - 19 -0.361530D-02 0.116465D-01 -0.190593D-02 0.102452D+00 - 20 -0.682749D-02 -0.700497D-02 0.324751D-02 -0.199252D-01 0.999352D-01 - 21 0.119994D-01 -0.332474D-02 -0.195291D-02 -0.197811D-01 -0.195636D-01 - 22 0.329469D-02 -0.156074D-02 -0.373463D-03 -0.396751D-01 -0.388375D-01 - 23 -0.313022D-02 -0.308370D-02 0.135879D-02 -0.398197D-01 0.134874D-01 - 24 -0.177796D-02 0.326930D-02 -0.350418D-03 0.132951D-01 -0.387359D-01 - 25 -0.139018D-01 0.144243D-01 -0.426909D-03 0.451814D-02 0.220024D-04 - 26 0.162707D-01 0.100028D-02 -0.688532D-02 -0.107200D-02 -0.354417D-03 - 27 -0.321335D-03 -0.156145D-01 0.642966D-02 -0.329133D-02 0.381236D-03 - 28 -0.142849D-01 0.139644D-01 -0.186264D-03 0.415455D-02 0.171339D-03 - 29 0.158877D-01 0.540403D-03 -0.664468D-02 -0.143560D-02 -0.205080D-03 - 30 -0.704369D-03 -0.160743D-01 0.667031D-02 -0.365493D-02 0.530573D-03 - 31 -0.293788D-02 0.479003D-02 -0.543440D-03 -0.106914D-03 -0.481641D-02 - 32 -0.576260D-02 0.590761D-02 -0.113816D-03 0.487190D-02 -0.267132D-03 - 33 -0.456980D-02 0.315388D-02 0.307944D-03 -0.478925D-02 0.442231D-02 - 34 0.952928D-02 0.353189D-02 0.393949D-02 0.944274D-03 -0.632314D-02 - 35 0.670456D-02 0.464947D-02 0.436911D-02 0.592309D-02 -0.177386D-02 - 36 0.789735D-02 0.189574D-02 0.479087D-02 -0.373806D-02 0.291558D-02 - 37 -0.211199D-02 -0.780295D-02 -0.469341D-02 -0.115590D-02 -0.283037D-02 - 38 -0.493671D-02 -0.668538D-02 -0.426379D-02 0.382292D-02 0.171892D-02 - 39 -0.374391D-02 -0.943911D-02 -0.384203D-02 -0.583823D-02 0.640835D-02 - 21 22 23 24 25 - 21 0.102367D+00 - 22 0.132253D-01 0.506110D-01 - 23 -0.398497D-01 0.932270D-02 0.511419D-01 - 24 -0.397663D-01 0.907855D-02 0.933903D-02 0.504931D-01 - 25 -0.442771D-02 -0.151780D-02 -0.756295D-05 0.140224D-02 0.101322D-01 - 26 0.331642D-02 0.222051D-03 -0.920693D-03 -0.129235D-02 -0.287880D-02 - 27 0.134788D-02 0.117531D-02 0.874195D-03 -0.400023D-03 -0.332950D-02 - 28 -0.445215D-02 -0.134053D-02 0.732943D-04 0.139556D-02 0.746092D-02 - 29 0.329199D-02 0.399325D-03 -0.839836D-03 -0.129903D-02 -0.555005D-02 - 30 0.132345D-02 0.135259D-02 0.955052D-03 -0.406701D-03 -0.600074D-02 - 31 0.489959D-02 -0.560418D-02 0.576872D-02 -0.110902D-03 -0.137599D-02 - 32 -0.470737D-02 0.581556D-02 -0.225891D-04 -0.569955D-02 -0.260517D-03 - 33 0.207812D-03 0.197463D-03 -0.577058D-02 0.572933D-02 -0.142277D-02 - 34 0.583688D-02 -0.555860D-02 0.495431D-02 0.154312D-03 0.884971D-04 - 35 -0.377009D-02 0.586114D-02 -0.836999D-03 -0.543434D-02 0.120397D-02 - 36 0.114510D-02 0.243043D-03 -0.658499D-02 0.599454D-02 0.417255D-04 - 37 0.364583D-02 -0.600512D-02 0.664072D-02 -0.253882D-03 0.135735D-03 - 38 -0.596114D-02 0.541462D-02 0.849404D-03 -0.584253D-02 0.125121D-02 - 39 -0.104595D-02 -0.203480D-03 -0.489859D-02 0.558635D-02 0.889634D-04 - 26 27 28 29 30 - 26 0.128451D-01 - 27 -0.464078D-02 0.125856D-01 - 28 -0.555722D-02 -0.588747D-02 0.928570D-02 - 29 0.101667D-01 -0.719876D-02 -0.373244D-02 0.119843D-01 - 30 -0.731920D-02 0.100276D-01 -0.406269D-02 -0.538115D-02 0.119657D-01 - 31 0.741976D-03 0.807905D-03 -0.141750D-02 0.700475D-03 0.766403D-03 - 32 0.691267D-04 0.349255D-03 -0.220987D-03 0.108656D-03 0.388784D-03 - 33 0.409350D-03 0.995279D-03 -0.130846D-02 0.523657D-03 0.110959D-02 - 34 0.612108D-03 -0.690699D-03 -0.633243D-04 0.460287D-03 -0.842520D-03 - 35 -0.607415D-04 -0.114935D-02 0.113318D-02 -0.131532D-03 -0.122014D-02 - 36 0.279482D-03 -0.503325D-03 0.457130D-04 0.283469D-03 -0.499337D-03 - 37 -0.308731D-03 0.255260D-03 0.146701D-03 -0.297765D-03 0.266226D-03 - 38 -0.981580D-03 -0.203390D-03 0.134321D-02 -0.889583D-03 -0.111393D-03 - 39 -0.641357D-03 0.442634D-03 0.255738D-03 -0.474582D-03 0.609409D-03 - 31 32 33 34 35 - 31 0.137586D-01 - 32 0.338427D-02 0.138046D-01 - 33 0.329601D-02 0.330746D-02 0.136163D-01 - 34 0.428576D-02 -0.633771D-02 -0.647147D-02 0.147373D-01 - 35 -0.608858D-02 0.408262D-02 -0.646001D-02 0.411387D-02 0.142851D-01 - 36 -0.617685D-02 -0.641452D-02 0.384882D-02 0.398012D-02 0.374245D-02 - 37 0.389732D-02 -0.635433D-02 -0.613425D-02 0.320738D-02 -0.704427D-02 - 38 -0.647702D-02 0.406601D-02 -0.612280D-02 -0.741609D-02 0.312694D-02 - 39 -0.656528D-02 -0.643113D-02 0.418604D-02 -0.754985D-02 -0.741569D-02 - 36 37 38 39 - 36 0.140058D-01 - 37 -0.682419D-02 0.140355D-01 - 38 -0.706187D-02 0.378385D-02 0.143269D-01 - 39 0.320148D-02 0.400392D-02 0.413808D-02 0.147552D-01 - Leave Link 716 at Sat Jun 26 10:42:05 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Red2BG is reusing G-inverse. - Internal Forces: Max 0.006428889 RMS 0.002175088 - Search for a saddle point. - Step number 1 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Second derivative matrix not updated -- analytic derivatives used. - ITU= 0 - Eigenvalues --- -0.00016 0.00266 0.00693 0.03865 0.04344 - Eigenvalues --- 0.04539 0.04560 0.07614 0.09957 0.10048 - Eigenvalues --- 0.11984 0.12476 0.13373 0.16057 0.18169 - Eigenvalues --- 0.27465 0.29925 0.31116 0.31743 0.31776 - Eigenvalues --- 0.32639 0.33218 0.33769 0.34098 - Eigenvectors required to have negative eigenvalues: - D4 D6 D5 D1 D3 - 1 -0.48108 -0.46963 -0.45909 -0.34461 -0.33315 - D2 D8 D9 D7 A2 - 1 -0.32262 0.02495 0.02260 0.02094 0.01905 - RFO step: Lambda0=1.426162870D-06 Lambda=-6.00677757D-04. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.01593855 RMS(Int)= 0.00035699 - Iteration 2 RMS(Cart)= 0.00031943 RMS(Int)= 0.00007802 - Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00007802 - ITry= 1 IFail=0 DXMaxC= 6.60D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.81593 0.00036 0.00000 0.00090 0.00090 2.81683 - R2 2.06738 -0.00627 0.00000 -0.01874 -0.01874 2.04864 - R3 2.06502 -0.00643 0.00000 -0.01932 -0.01932 2.04570 - R4 2.90683 0.00324 0.00000 0.01507 0.01507 2.92191 - R5 2.08192 -0.00424 0.00000 -0.01392 -0.01392 2.06800 - R6 2.08923 -0.00402 0.00000 -0.01283 -0.01283 2.07640 - R7 2.07983 -0.00461 0.00000 -0.01467 -0.01467 2.06516 - R8 2.08042 -0.00412 0.00000 -0.01299 -0.01299 2.06742 - R9 2.08033 -0.00454 0.00000 -0.01426 -0.01426 2.06607 - A1 2.09888 0.00018 0.00000 0.00184 0.00156 2.10043 - A2 2.12218 0.00018 0.00000 0.00273 0.00245 2.12463 - A3 2.05251 -0.00033 0.00000 0.00111 0.00083 2.05334 - A4 1.98112 0.00014 0.00000 -0.00121 -0.00121 1.97991 - A5 1.92015 -0.00009 0.00000 0.00079 0.00079 1.92094 - A6 1.91269 0.00008 0.00000 0.00317 0.00317 1.91586 - A7 1.90430 -0.00006 0.00000 -0.00189 -0.00189 1.90241 - A8 1.88632 -0.00010 0.00000 -0.00340 -0.00340 1.88292 - A9 1.85473 0.00002 0.00000 0.00273 0.00273 1.85745 - A10 1.93929 0.00003 0.00000 -0.00216 -0.00217 1.93712 - A11 1.93684 -0.00006 0.00000 -0.00331 -0.00331 1.93353 - A12 1.93801 0.00009 0.00000 -0.00203 -0.00203 1.93598 - A13 1.88485 0.00006 0.00000 0.00383 0.00383 1.88868 - A14 1.87887 -0.00007 0.00000 0.00238 0.00238 1.88125 - A15 1.88360 -0.00005 0.00000 0.00170 0.00170 1.88530 - D1 1.21385 0.00012 0.00000 -0.01270 -0.01269 1.20116 - D2 -2.92999 0.00008 0.00000 -0.01542 -0.01542 -2.94541 - D3 -0.89679 0.00010 0.00000 -0.00980 -0.00979 -0.90658 - D4 -1.77554 -0.00006 0.00000 -0.05742 -0.05743 -1.83297 - D5 0.36381 -0.00010 0.00000 -0.06015 -0.06016 0.30365 - D6 2.39701 -0.00008 0.00000 -0.05453 -0.05453 2.34248 - D7 1.06797 -0.00009 0.00000 -0.00303 -0.00303 1.06494 - D8 -3.11776 -0.00004 0.00000 -0.00185 -0.00185 -3.11961 - D9 -1.02272 -0.00009 0.00000 -0.00325 -0.00325 -1.02597 - D10 -1.08010 -0.00003 0.00000 -0.00181 -0.00181 -1.08191 - D11 1.01735 0.00002 0.00000 -0.00062 -0.00062 1.01673 - D12 3.11239 -0.00002 0.00000 -0.00202 -0.00202 3.11036 - D13 -3.08981 0.00003 0.00000 -0.00222 -0.00222 -3.09203 - D14 -0.99235 0.00008 0.00000 -0.00104 -0.00104 -0.99339 - D15 1.10268 0.00004 0.00000 -0.00244 -0.00244 1.10025 - Item Value Threshold Converged? - Maximum Force 0.006429 0.000015 NO - RMS Force 0.002175 0.000010 NO - Maximum Displacement 0.066026 0.000060 NO - RMS Displacement 0.015932 0.000040 NO - Predicted change in Energy=-3.007524D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 10:42:05 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.365957 0.221242 -0.279390 - 2 6 0 0.123480 -0.351023 0.312778 - 3 6 0 -0.780721 0.707036 0.986344 - 4 1 0 2.146713 0.615506 0.361106 - 5 1 0 1.480820 0.348896 -1.348223 - 6 1 0 -0.452612 -0.874194 -0.456624 - 7 1 0 0.384874 -1.102898 1.070197 - 8 1 0 -1.112967 1.455700 0.262880 - 9 1 0 -1.666740 0.238176 1.424579 - 10 1 0 -0.244419 1.228212 1.783902 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.490604 0.000000 - 3 C 2.538957 1.546207 0.000000 - 4 H 1.084094 2.242763 2.994857 0.000000 - 5 H 1.082540 2.256365 3.270020 1.853726 0.000000 - 6 H 2.130396 1.094336 2.165664 3.105541 2.455414 - 7 H 2.130084 1.098784 2.154415 2.561211 3.026146 - 8 H 2.821880 2.189871 1.092833 3.367653 3.247830 - 9 H 3.478656 2.188183 1.094034 3.976905 4.196168 - 10 H 2.804367 2.189414 1.093318 2.849082 3.682370 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.756380 0.000000 - 8 H 2.526294 3.072737 0.000000 - 9 H 2.500080 2.476527 1.771602 0.000000 - 10 H 3.079515 2.517828 1.766248 1.769826 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.66D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.317670 -0.250862 0.010625 - 2 6 0 0.072181 0.565113 -0.058952 - 3 6 0 -1.220949 -0.276386 0.043287 - 4 1 0 1.579396 -0.921052 -0.800304 - 5 1 0 1.934943 -0.272962 0.899658 - 6 1 0 0.071425 1.317474 0.735733 - 7 1 0 0.041690 1.116536 -1.008862 - 8 1 0 -1.266832 -0.809345 0.996247 - 9 1 0 -2.106370 0.361462 -0.034753 - 10 1 0 -1.267669 -1.019311 -0.757477 - --------------------------------------------------------------------- - Rotational constants (GHZ): 31.6808235 8.7994698 7.8895709 - Leave Link 202 at Sat Jun 26 10:42:05 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 75.6136416396 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 10:42:05 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 3.19D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 10:42:06 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 10:42:06 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.999985 0.005342 -0.000810 0.001263 Ang= 0.64 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7538 S= 0.5019 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.534984263012 - Leave Link 401 at Sat Jun 26 10:42:06 2021, MaxMem= 3355443200 cpu: 2.4 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.507127222820 - DIIS: error= 1.57D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.507127222820 IErMin= 1 ErrMin= 1.57D-03 - ErrMax= 1.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.79D-04 BMatP= 7.79D-04 - IDIUse=3 WtCom= 9.84D-01 WtEn= 1.57D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.548 Goal= None Shift= 0.000 - Gap= 0.649 Goal= None Shift= 0.000 - GapD= 0.548 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=1.79D-04 MaxDP=3.26D-03 OVMax= 1.03D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -118.507424710267 Delta-E= -0.000297487447 Rises=F Damp=F - DIIS: error= 4.19D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.507424710267 IErMin= 2 ErrMin= 4.19D-04 - ErrMax= 4.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-05 BMatP= 7.79D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.19D-03 - Coeff-Com: 0.593D-01 0.941D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.590D-01 0.941D+00 - Gap= 0.253 Goal= None Shift= 0.000 - Gap= 0.283 Goal= None Shift= 0.000 - RMSDP=6.93D-05 MaxDP=1.40D-03 DE=-2.97D-04 OVMax= 3.06D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -118.507437850090 Delta-E= -0.000013139823 Rises=F Damp=F - DIIS: error= 4.17D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.507437850090 IErMin= 3 ErrMin= 4.17D-04 - ErrMax= 4.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-05 BMatP= 5.91D-05 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.17D-03 - Coeff-Com: -0.308D-01 0.472D+00 0.559D+00 - Coeff-En: 0.000D+00 0.199D+00 0.801D+00 - Coeff: -0.307D-01 0.471D+00 0.560D+00 - Gap= 0.253 Goal= None Shift= 0.000 - Gap= 0.283 Goal= None Shift= 0.000 - RMSDP=2.95D-05 MaxDP=6.37D-04 DE=-1.31D-05 OVMax= 1.04D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -118.507450397896 Delta-E= -0.000012547806 Rises=F Damp=F - DIIS: error= 6.90D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.507450397896 IErMin= 4 ErrMin= 6.90D-05 - ErrMax= 6.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-06 BMatP= 4.57D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.127D-01 0.710D-02 0.990D-01 0.907D+00 - Coeff: -0.127D-01 0.710D-02 0.990D-01 0.907D+00 - Gap= 0.253 Goal= None Shift= 0.000 - Gap= 0.283 Goal= None Shift= 0.000 - RMSDP=8.91D-06 MaxDP=1.96D-04 DE=-1.25D-05 OVMax= 4.79D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 5 Pass 1 IDiag 1: - E= -118.507452733600 Delta-E= -0.000002335704 Rises=F Damp=F - DIIS: error= 2.59D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.507452733600 IErMin= 1 ErrMin= 2.59D-05 - ErrMax= 2.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-07 BMatP= 2.30D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.253 Goal= None Shift= 0.000 - Gap= 0.283 Goal= None Shift= 0.000 - RMSDP=8.91D-06 MaxDP=1.96D-04 DE=-2.34D-06 OVMax= 1.96D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -118.507452759138 Delta-E= -0.000000025538 Rises=F Damp=F - DIIS: error= 2.48D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.507452759138 IErMin= 2 ErrMin= 2.48D-05 - ErrMax= 2.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-07 BMatP= 2.30D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.519D+00 0.481D+00 - Coeff: 0.519D+00 0.481D+00 - Gap= 0.253 Goal= None Shift= 0.000 - Gap= 0.283 Goal= None Shift= 0.000 - RMSDP=1.92D-06 MaxDP=3.65D-05 DE=-2.55D-08 OVMax= 7.15D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -118.507452824619 Delta-E= -0.000000065481 Rises=F Damp=F - DIIS: error= 4.18D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.507452824619 IErMin= 3 ErrMin= 4.18D-06 - ErrMax= 4.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-09 BMatP= 2.30D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.247D-01 0.629D-01 0.962D+00 - Coeff: -0.247D-01 0.629D-01 0.962D+00 - Gap= 0.253 Goal= None Shift= 0.000 - Gap= 0.283 Goal= None Shift= 0.000 - RMSDP=6.38D-07 MaxDP=1.62D-05 DE=-6.55D-08 OVMax= 3.23D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -118.507452827559 Delta-E= -0.000000002939 Rises=F Damp=F - DIIS: error= 2.18D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.507452827559 IErMin= 4 ErrMin= 2.18D-06 - ErrMax= 2.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 5.71D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.102D+00-0.682D-01 0.301D+00 0.869D+00 - Coeff: -0.102D+00-0.682D-01 0.301D+00 0.869D+00 - Gap= 0.253 Goal= None Shift= 0.000 - Gap= 0.283 Goal= None Shift= 0.000 - RMSDP=3.64D-07 MaxDP=8.46D-06 DE=-2.94D-09 OVMax= 1.62D-05 - - Cycle 9 Pass 1 IDiag 1: - E= -118.507452828017 Delta-E= -0.000000000459 Rises=F Damp=F - DIIS: error= 4.14D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.507452828017 IErMin= 5 ErrMin= 4.14D-07 - ErrMax= 4.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.82D-11 BMatP= 1.05D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.448D-01-0.315D-01 0.112D+00 0.390D+00 0.575D+00 - Coeff: -0.448D-01-0.315D-01 0.112D+00 0.390D+00 0.575D+00 - Gap= 0.253 Goal= None Shift= 0.000 - Gap= 0.283 Goal= None Shift= 0.000 - RMSDP=3.05D-08 MaxDP=7.32D-07 DE=-4.59D-10 OVMax= 1.07D-06 - - Cycle 10 Pass 1 IDiag 1: - E= -118.507452828031 Delta-E= -0.000000000014 Rises=F Damp=F - DIIS: error= 8.26D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.507452828031 IErMin= 6 ErrMin= 8.26D-08 - ErrMax= 8.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-12 BMatP= 5.82D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.964D-02-0.682D-02 0.208D-01 0.848D-01 0.207D+00 0.704D+00 - Coeff: -0.964D-02-0.682D-02 0.208D-01 0.848D-01 0.207D+00 0.704D+00 - Gap= 0.253 Goal= None Shift= 0.000 - Gap= 0.283 Goal= None Shift= 0.000 - RMSDP=9.46D-09 MaxDP=1.76D-07 DE=-1.40D-11 OVMax= 2.48D-07 - - SCF Done: E(UB3LYP) = -118.507452828 A.U. after 10 cycles - NFock= 10 Conv=0.95D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7538 S= 0.5019 - = 0.00000000000 - KE= 1.179016609060D+02 PE=-4.251758554600D+02 EE= 1.131531000864D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7538, after 0.7500 - Leave Link 502 at Sat Jun 26 10:42:11 2021, MaxMem= 3355443200 cpu: 49.2 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 10:42:11 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 10:42:12 2021, MaxMem= 3355443200 cpu: 3.1 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 10:42:12 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 10:42:13 2021, MaxMem= 3355443200 cpu: 13.0 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-8.27062946D-02 2.99139997D-02 6.52169714D-03 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000161206 -0.000048721 0.000097248 - 2 6 0.000069938 0.000027683 -0.000011010 - 3 6 0.000000018 -0.000029582 -0.000002491 - 4 1 0.000142010 0.000053918 0.000105914 - 5 1 0.000020253 0.000011448 -0.000202236 - 6 1 -0.000052597 -0.000044469 -0.000066990 - 7 1 0.000020103 -0.000045116 0.000051961 - 8 1 -0.000025238 0.000068014 -0.000067959 - 9 1 -0.000060138 -0.000033156 0.000025148 - 10 1 0.000046858 0.000039982 0.000070415 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000202236 RMS 0.000072701 - Leave Link 716 at Sat Jun 26 10:42:13 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000203191 RMS 0.000055136 - Search for a saddle point. - Step number 2 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 - ITU= 0 0 - Eigenvalues --- -0.00085 0.00265 0.00684 0.03865 0.04344 - Eigenvalues --- 0.04539 0.04560 0.07613 0.09957 0.10048 - Eigenvalues --- 0.11983 0.12476 0.13372 0.16057 0.18169 - Eigenvalues --- 0.27460 0.29943 0.31133 0.31743 0.31777 - Eigenvalues --- 0.32676 0.33227 0.33779 0.34302 - Eigenvectors required to have negative eigenvalues: - D4 D6 D5 D1 D3 - 1 -0.49185 -0.48039 -0.47102 -0.32884 -0.31737 - D2 A2 D8 D9 A7 - 1 -0.30801 0.01741 0.01667 0.01440 0.01352 - RFO step: Lambda0=2.822005974D-09 Lambda=-4.24766845D-07. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00061235 RMS(Int)= 0.00000036 - Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000013 - ITry= 1 IFail=0 DXMaxC= 1.69D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.81683 0.00001 0.00000 -0.00003 -0.00003 2.81680 - R2 2.04864 0.00018 0.00000 0.00052 0.00052 2.04916 - R3 2.04570 0.00020 0.00000 0.00059 0.00059 2.04629 - R4 2.92191 0.00006 0.00000 0.00025 0.00025 2.92216 - R5 2.06800 0.00010 0.00000 0.00030 0.00030 2.06829 - R6 2.07640 0.00007 0.00000 0.00020 0.00020 2.07660 - R7 2.06516 0.00010 0.00000 0.00029 0.00029 2.06545 - R8 2.06742 0.00007 0.00000 0.00021 0.00021 2.06764 - R9 2.06607 0.00009 0.00000 0.00027 0.00027 2.06635 - A1 2.10043 0.00001 0.00000 0.00022 0.00022 2.10065 - A2 2.12463 -0.00001 0.00000 -0.00006 -0.00006 2.12457 - A3 2.05334 0.00000 0.00000 0.00001 0.00000 2.05334 - A4 1.97991 -0.00000 0.00000 -0.00002 -0.00002 1.97989 - A5 1.92094 0.00000 0.00000 -0.00001 -0.00001 1.92093 - A6 1.91586 0.00000 0.00000 0.00007 0.00007 1.91593 - A7 1.90241 -0.00000 0.00000 -0.00011 -0.00011 1.90230 - A8 1.88292 0.00000 0.00000 -0.00000 -0.00000 1.88292 - A9 1.85745 0.00000 0.00000 0.00007 0.00007 1.85752 - A10 1.93712 -0.00000 0.00000 -0.00006 -0.00006 1.93706 - A11 1.93353 -0.00000 0.00000 -0.00002 -0.00002 1.93351 - A12 1.93598 -0.00000 0.00000 -0.00003 -0.00003 1.93596 - A13 1.88868 0.00000 0.00000 0.00004 0.00004 1.88872 - A14 1.88125 0.00000 0.00000 0.00003 0.00003 1.88128 - A15 1.88530 0.00000 0.00000 0.00005 0.00005 1.88535 - D1 1.20116 0.00001 0.00000 0.00191 0.00191 1.20307 - D2 -2.94541 0.00001 0.00000 0.00176 0.00176 -2.94365 - D3 -0.90658 0.00001 0.00000 0.00187 0.00187 -0.90471 - D4 -1.83297 -0.00000 0.00000 0.00006 0.00006 -1.83291 - D5 0.30365 -0.00001 0.00000 -0.00010 -0.00010 0.30355 - D6 2.34248 -0.00001 0.00000 0.00002 0.00002 2.34250 - D7 1.06494 -0.00000 0.00000 -0.00100 -0.00100 1.06394 - D8 -3.11961 -0.00000 0.00000 -0.00101 -0.00101 -3.12062 - D9 -1.02597 -0.00000 0.00000 -0.00099 -0.00099 -1.02696 - D10 -1.08191 -0.00000 0.00000 -0.00090 -0.00090 -1.08281 - D11 1.01673 -0.00000 0.00000 -0.00091 -0.00091 1.01582 - D12 3.11036 -0.00000 0.00000 -0.00089 -0.00089 3.10948 - D13 -3.09203 -0.00000 0.00000 -0.00093 -0.00093 -3.09296 - D14 -0.99339 -0.00000 0.00000 -0.00094 -0.00094 -0.99432 - D15 1.10025 -0.00000 0.00000 -0.00091 -0.00091 1.09934 - Item Value Threshold Converged? - Maximum Force 0.000203 0.000015 NO - RMS Force 0.000055 0.000010 NO - Maximum Displacement 0.001686 0.000060 NO - RMS Displacement 0.000612 0.000040 NO - Predicted change in Energy=-2.109727D-07 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 10:42:13 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.365816 0.221584 -0.279503 - 2 6 0 0.123622 -0.350954 0.312955 - 3 6 0 -0.780935 0.707074 0.986399 - 4 1 0 2.147605 0.614834 0.360823 - 5 1 0 1.480462 0.349056 -1.348694 - 6 1 0 -0.452530 -0.874468 -0.456394 - 7 1 0 0.385320 -1.102651 1.070601 - 8 1 0 -1.112707 1.456074 0.262832 - 9 1 0 -1.667336 0.238092 1.424013 - 10 1 0 -0.244934 1.228011 1.784516 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.490587 0.000000 - 3 C 2.539044 1.546342 0.000000 - 4 H 1.084369 2.243110 2.996031 0.000000 - 5 H 1.082850 2.256570 3.270284 1.854230 0.000000 - 6 H 2.130494 1.094494 2.165821 3.105892 2.455538 - 7 H 2.130200 1.098892 2.154610 2.561091 3.026513 - 8 H 2.821554 2.190062 1.092989 3.368520 3.247620 - 9 H 3.478829 2.188369 1.094147 3.978202 4.196291 - 10 H 2.804921 2.189624 1.093463 2.850813 3.683282 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.756637 0.000000 - 8 H 2.526766 3.073053 0.000000 - 9 H 2.499895 2.477073 1.771845 0.000000 - 10 H 3.079804 2.517714 1.766512 1.770065 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 6.37D-04 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.317630 -0.250970 0.010714 - 2 6 0 0.072222 0.565095 -0.058923 - 3 6 0 -1.221079 -0.276399 0.043224 - 4 1 0 1.580528 -0.920077 -0.801096 - 5 1 0 1.934951 -0.273144 0.900088 - 6 1 0 0.071410 1.317440 0.735995 - 7 1 0 0.041784 1.116656 -1.008879 - 8 1 0 -1.266517 -0.810223 0.995900 - 9 1 0 -2.106532 0.361718 -0.033840 - 10 1 0 -1.268256 -1.018729 -0.758263 - --------------------------------------------------------------------- - Rotational constants (GHZ): 31.6763584 8.7978601 7.8887021 - Leave Link 202 at Sat Jun 26 10:42:13 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 75.6067004408 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 10:42:13 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 3.19D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 10:42:14 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 10:42:14 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 1.000000 -0.000185 0.000008 -0.000006 Ang= -0.02 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7538 S= 0.5019 - Leave Link 401 at Sat Jun 26 10:42:14 2021, MaxMem= 3355443200 cpu: 0.3 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -118.507452674818 - DIIS: error= 4.77D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.507452674818 IErMin= 1 ErrMin= 4.77D-05 - ErrMax= 4.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.67D-07 BMatP= 8.67D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.548 Goal= None Shift= 0.000 - Gap= 0.649 Goal= None Shift= 0.000 - RMSDP=5.48D-06 MaxDP=1.28D-04 OVMax= 2.98D-04 - - Cycle 2 Pass 1 IDiag 1: - E= -118.507453015229 Delta-E= -0.000000340411 Rises=F Damp=F - DIIS: error= 1.17D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.507453015229 IErMin= 2 ErrMin= 1.17D-05 - ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-08 BMatP= 8.67D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.138D-01 0.986D+00 - Coeff: 0.138D-01 0.986D+00 - Gap= 0.253 Goal= None Shift= 0.000 - Gap= 0.283 Goal= None Shift= 0.000 - RMSDP=2.14D-06 MaxDP=4.21D-05 DE=-3.40D-07 OVMax= 9.04D-05 - - Cycle 3 Pass 1 IDiag 1: - E= -118.507453023586 Delta-E= -0.000000008356 Rises=F Damp=F - DIIS: error= 1.31D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.507453023586 IErMin= 2 ErrMin= 1.17D-05 - ErrMax= 1.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-08 BMatP= 4.43D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.384D-01 0.513D+00 0.526D+00 - Coeff: -0.384D-01 0.513D+00 0.526D+00 - Gap= 0.253 Goal= None Shift= 0.000 - Gap= 0.283 Goal= None Shift= 0.000 - RMSDP=8.42D-07 MaxDP=1.87D-05 DE=-8.36D-09 OVMax= 2.76D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.507453035114 Delta-E= -0.000000011528 Rises=F Damp=F - DIIS: error= 1.94D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.507453035114 IErMin= 4 ErrMin= 1.94D-06 - ErrMax= 1.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-10 BMatP= 4.29D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.647D-02-0.192D-01 0.543D-01 0.971D+00 - Coeff: -0.647D-02-0.192D-01 0.543D-01 0.971D+00 - Gap= 0.253 Goal= None Shift= 0.000 - Gap= 0.283 Goal= None Shift= 0.000 - RMSDP=2.88D-07 MaxDP=7.42D-06 DE=-1.15D-08 OVMax= 1.31D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.507453035474 Delta-E= -0.000000000360 Rises=F Damp=F - DIIS: error= 6.80D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.507453035474 IErMin= 5 ErrMin= 6.80D-07 - ErrMax= 6.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-10 BMatP= 6.97D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.140D-02-0.609D-01-0.327D-01 0.370D+00 0.722D+00 - Coeff: 0.140D-02-0.609D-01-0.327D-01 0.370D+00 0.722D+00 - Gap= 0.253 Goal= None Shift= 0.000 - Gap= 0.283 Goal= None Shift= 0.000 - RMSDP=9.94D-08 MaxDP=1.95D-06 DE=-3.60D-10 OVMax= 4.52D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.507453035534 Delta-E= -0.000000000060 Rises=F Damp=F - DIIS: error= 3.11D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.507453035534 IErMin= 6 ErrMin= 3.11D-07 - ErrMax= 3.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-11 BMatP= 1.96D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.165D-02-0.254D-01-0.220D-01 0.244D-01 0.329D+00 0.692D+00 - Coeff: 0.165D-02-0.254D-01-0.220D-01 0.244D-01 0.329D+00 0.692D+00 - Gap= 0.253 Goal= None Shift= 0.000 - Gap= 0.283 Goal= None Shift= 0.000 - RMSDP=3.31D-08 MaxDP=7.54D-07 DE=-6.03D-11 OVMax= 1.46D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -118.507453035544 Delta-E= -0.000000000010 Rises=F Damp=F - DIIS: error= 3.85D-08 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -118.507453035544 IErMin= 7 ErrMin= 3.85D-08 - ErrMax= 3.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-13 BMatP= 3.36D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.171D-03-0.103D-03-0.868D-03-0.182D-01 0.845D-02 0.104D+00 - Coeff-Com: 0.906D+00 - Coeff: 0.171D-03-0.103D-03-0.868D-03-0.182D-01 0.845D-02 0.104D+00 - Coeff: 0.906D+00 - Gap= 0.253 Goal= None Shift= 0.000 - Gap= 0.283 Goal= None Shift= 0.000 - RMSDP=4.90D-09 MaxDP=1.24D-07 DE=-9.66D-12 OVMax= 2.30D-07 - - SCF Done: E(UB3LYP) = -118.507453036 A.U. after 7 cycles - NFock= 7 Conv=0.49D-08 -V/T= 2.0052 - = 0.0000 = 0.0000 = 0.5000 = 0.7538 S= 0.5019 - = 0.00000000000 - KE= 1.178997998644D+02 PE=-4.251606618745D+02 EE= 1.131467085337D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7538, after 0.7500 - Leave Link 502 at Sat Jun 26 10:42:18 2021, MaxMem= 3355443200 cpu: 44.0 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 10:42:19 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 10:42:19 2021, MaxMem= 3355443200 cpu: 2.9 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 10:42:19 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 10:42:20 2021, MaxMem= 3355443200 cpu: 14.0 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-8.24164953D-02 3.02264620D-02 6.32430360D-03 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000006159 0.000002682 -0.000004867 - 2 6 -0.000000878 -0.000005345 -0.000002563 - 3 6 -0.000002797 0.000004713 0.000001616 - 4 1 -0.000004321 -0.000002829 -0.000004242 - 5 1 -0.000000638 0.000000868 0.000008616 - 6 1 0.000001915 0.000001096 0.000002355 - 7 1 -0.000000278 0.000001427 -0.000000661 - 8 1 0.000000902 -0.000001936 0.000002212 - 9 1 0.000001373 0.000000684 -0.000000805 - 10 1 -0.000001437 -0.000001360 -0.000001661 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000008616 RMS 0.000003107 - Leave Link 716 at Sat Jun 26 10:42:20 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000008457 RMS 0.000002054 - Search for a saddle point. - Step number 3 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 - ITU= 0 0 0 - Eigenvalues --- -0.00123 0.00246 0.00674 0.03865 0.04344 - Eigenvalues --- 0.04539 0.04560 0.07612 0.09957 0.10048 - Eigenvalues --- 0.11982 0.12477 0.13372 0.16057 0.18169 - Eigenvalues --- 0.27456 0.29948 0.31140 0.31743 0.31778 - Eigenvalues --- 0.32685 0.33224 0.33779 0.34395 - Eigenvectors required to have negative eigenvalues: - D4 D6 D5 D1 D3 - 1 -0.47416 -0.46381 -0.45326 -0.34652 -0.33617 - D2 D8 D9 D7 D14 - 1 -0.32561 0.04887 0.04658 0.04468 0.04232 - RFO step: Lambda0=2.083608477D-09 Lambda= 0.00000000D+00. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00019520 RMS(Int)= 0.00000004 - Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 7.32D-04 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.81680 0.00000 0.00000 0.00000 0.00000 2.81680 - R2 2.04916 -0.00001 0.00000 -0.00001 -0.00001 2.04915 - R3 2.04629 -0.00001 0.00000 -0.00002 -0.00002 2.04627 - R4 2.92216 0.00000 0.00000 0.00001 0.00001 2.92217 - R5 2.06829 -0.00000 0.00000 -0.00001 -0.00001 2.06828 - R6 2.07660 -0.00000 0.00000 0.00001 0.00001 2.07661 - R7 2.06545 -0.00000 0.00000 -0.00001 -0.00001 2.06544 - R8 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06763 - R9 2.06635 -0.00000 0.00000 -0.00000 -0.00000 2.06634 - A1 2.10065 0.00000 0.00000 -0.00001 -0.00001 2.10064 - A2 2.12457 0.00000 0.00000 0.00003 0.00003 2.12460 - A3 2.05334 -0.00000 0.00000 -0.00000 -0.00000 2.05334 - A4 1.97989 -0.00000 0.00000 -0.00000 -0.00000 1.97989 - A5 1.92093 0.00000 0.00000 0.00001 0.00001 1.92093 - A6 1.91593 0.00000 0.00000 -0.00000 -0.00000 1.91593 - A7 1.90230 0.00000 0.00000 0.00002 0.00002 1.90232 - A8 1.88292 0.00000 0.00000 -0.00001 -0.00001 1.88290 - A9 1.85752 -0.00000 0.00000 -0.00001 -0.00001 1.85751 - A10 1.93706 0.00000 0.00000 -0.00000 -0.00000 1.93706 - A11 1.93351 -0.00000 0.00000 0.00000 0.00000 1.93351 - A12 1.93596 0.00000 0.00000 -0.00000 -0.00000 1.93596 - A13 1.88872 -0.00000 0.00000 0.00000 0.00000 1.88872 - A14 1.88128 -0.00000 0.00000 0.00000 0.00000 1.88128 - A15 1.88535 -0.00000 0.00000 -0.00000 -0.00000 1.88534 - D1 1.20307 0.00000 0.00000 -0.00047 -0.00047 1.20260 - D2 -2.94365 0.00000 0.00000 -0.00044 -0.00044 -2.94409 - D3 -0.90471 0.00000 0.00000 -0.00045 -0.00045 -0.90515 - D4 -1.83291 0.00000 0.00000 -0.00061 -0.00061 -1.83352 - D5 0.30355 0.00000 0.00000 -0.00058 -0.00058 0.30297 - D6 2.34250 0.00000 0.00000 -0.00059 -0.00059 2.34191 - D7 1.06394 0.00000 0.00000 0.00006 0.00006 1.06400 - D8 -3.12062 0.00000 0.00000 0.00007 0.00007 -3.12055 - D9 -1.02696 0.00000 0.00000 0.00006 0.00006 -1.02689 - D10 -1.08281 -0.00000 0.00000 0.00004 0.00004 -1.08277 - D11 1.01582 -0.00000 0.00000 0.00005 0.00005 1.01586 - D12 3.10948 -0.00000 0.00000 0.00004 0.00004 3.10952 - D13 -3.09296 -0.00000 0.00000 0.00005 0.00005 -3.09291 - D14 -0.99432 -0.00000 0.00000 0.00005 0.00005 -0.99427 - D15 1.09934 -0.00000 0.00000 0.00005 0.00005 1.09939 - Item Value Threshold Converged? - Maximum Force 0.000008 0.000015 YES - RMS Force 0.000002 0.000010 YES - Maximum Displacement 0.000732 0.000060 NO - RMS Displacement 0.000195 0.000040 NO - Predicted change in Energy= 7.862154D-10 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 10:42:20 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.365806 0.221612 -0.279511 - 2 6 0 0.123593 -0.350934 0.312902 - 3 6 0 -0.780923 0.707071 0.986443 - 4 1 0 2.147412 0.615166 0.360842 - 5 1 0 1.480698 0.348668 -1.348715 - 6 1 0 -0.452569 -0.874383 -0.456476 - 7 1 0 0.385271 -1.102695 1.070498 - 8 1 0 -1.112720 1.456108 0.262931 - 9 1 0 -1.667305 0.238078 1.424078 - 10 1 0 -0.244878 1.227960 1.784558 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.490589 0.000000 - 3 C 2.539046 1.546345 0.000000 - 4 H 1.084363 2.243098 2.995825 0.000000 - 5 H 1.082839 2.256579 3.270527 1.854215 0.000000 - 6 H 2.130496 1.094488 2.165832 3.105908 2.455497 - 7 H 2.130203 1.098896 2.154606 2.561211 3.026385 - 8 H 2.821580 2.190062 1.092985 3.368268 3.248021 - 9 H 3.478829 2.188371 1.094145 3.978032 4.196491 - 10 H 2.804893 2.189624 1.093461 2.850533 3.683500 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.756631 0.000000 - 8 H 2.526764 3.073047 0.000000 - 9 H 2.499928 2.477047 1.771843 0.000000 - 10 H 3.079808 2.517723 1.766508 1.770060 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 3.13D-04 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.317623 -0.250997 0.010732 - 2 6 0 0.072229 0.565084 -0.058992 - 3 6 0 -1.221088 -0.276376 0.043277 - 4 1 0 1.580261 -0.920527 -0.800806 - 5 1 0 1.935264 -0.272654 0.899884 - 6 1 0 0.071447 1.317545 0.735807 - 7 1 0 0.041782 1.116511 -1.009031 - 8 1 0 -1.266552 -0.810028 0.996045 - 9 1 0 -2.106530 0.361736 -0.033923 - 10 1 0 -1.268255 -1.018847 -0.758077 - --------------------------------------------------------------------- - Rotational constants (GHZ): 31.6769785 8.7978854 7.8885964 - Leave Link 202 at Sat Jun 26 10:42:20 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 75.6067278553 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 10:42:21 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 3.19D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 10:42:21 2021, MaxMem= 3355443200 cpu: 1.2 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 10:42:21 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 1.000000 0.000101 -0.000013 0.000007 Ang= 0.01 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7538 S= 0.5019 - Leave Link 401 at Sat Jun 26 10:42:21 2021, MaxMem= 3355443200 cpu: 0.3 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -118.507452993686 - DIIS: error= 2.35D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.507452993686 IErMin= 1 ErrMin= 2.35D-05 - ErrMax= 2.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-08 BMatP= 7.13D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.548 Goal= None Shift= 0.000 - Gap= 0.649 Goal= None Shift= 0.000 - RMSDP=1.84D-06 MaxDP=4.97D-05 OVMax= 1.22D-04 - - Cycle 2 Pass 1 IDiag 1: - E= -118.507453031105 Delta-E= -0.000000037419 Rises=F Damp=F - DIIS: error= 5.00D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.507453031105 IErMin= 2 ErrMin= 5.00D-06 - ErrMax= 5.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-09 BMatP= 7.13D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.107D+00 0.111D+01 - Coeff: -0.107D+00 0.111D+01 - Gap= 0.253 Goal= None Shift= 0.000 - Gap= 0.283 Goal= None Shift= 0.000 - RMSDP=5.72D-07 MaxDP=1.39D-05 DE=-3.74D-08 OVMax= 3.88D-05 - - Cycle 3 Pass 1 IDiag 1: - E= -118.507453033266 Delta-E= -0.000000002161 Rises=F Damp=F - DIIS: error= 1.30D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.507453033266 IErMin= 3 ErrMin= 1.30D-06 - ErrMax= 1.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-10 BMatP= 1.90D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.622D-02-0.233D+00 0.123D+01 - Coeff: 0.622D-02-0.233D+00 0.123D+01 - Gap= 0.253 Goal= None Shift= 0.000 - Gap= 0.283 Goal= None Shift= 0.000 - RMSDP=1.76D-07 MaxDP=3.64D-06 DE=-2.16D-09 OVMax= 1.16D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.507453033399 Delta-E= -0.000000000132 Rises=F Damp=F - DIIS: error= 5.32D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.507453033399 IErMin= 4 ErrMin= 5.32D-07 - ErrMax= 5.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.86D-11 BMatP= 1.55D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.119D-01-0.211D+00 0.634D+00 0.565D+00 - Coeff: 0.119D-01-0.211D+00 0.634D+00 0.565D+00 - Gap= 0.253 Goal= None Shift= 0.000 - Gap= 0.283 Goal= None Shift= 0.000 - RMSDP=4.35D-08 MaxDP=1.14D-06 DE=-1.32D-10 OVMax= 1.87D-06 - - Cycle 5 Pass 1 IDiag 1: - E= -118.507453033421 Delta-E= -0.000000000023 Rises=F Damp=F - DIIS: error= 4.23D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.507453033421 IErMin= 5 ErrMin= 4.23D-08 - ErrMax= 4.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.25D-13 BMatP= 8.86D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.571D-03-0.820D-03-0.266D-01 0.530D-01 0.974D+00 - Coeff: 0.571D-03-0.820D-03-0.266D-01 0.530D-01 0.974D+00 - Gap= 0.253 Goal= None Shift= 0.000 - Gap= 0.283 Goal= None Shift= 0.000 - RMSDP=6.92D-09 MaxDP=1.56D-07 DE=-2.26D-11 OVMax= 3.35D-07 - - SCF Done: E(UB3LYP) = -118.507453033 A.U. after 5 cycles - NFock= 5 Conv=0.69D-08 -V/T= 2.0052 - = 0.0000 = 0.0000 = 0.5000 = 0.7538 S= 0.5019 - = 0.00000000000 - KE= 1.178998223312D+02 PE=-4.251607357118D+02 EE= 1.131467324919D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7538, after 0.7500 - Leave Link 502 at Sat Jun 26 10:42:24 2021, MaxMem= 3355443200 cpu: 31.1 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 10:42:24 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 10:42:25 2021, MaxMem= 3355443200 cpu: 3.1 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 10:42:25 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 10:42:26 2021, MaxMem= 3355443200 cpu: 13.1 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-8.23863983D-02 3.02686706D-02 6.31956485D-03 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000001759 0.000001086 -0.000001034 - 2 6 -0.000000731 -0.000000747 -0.000000024 - 3 6 -0.000000300 0.000000629 -0.000000172 - 4 1 -0.000001125 -0.000001485 -0.000001271 - 5 1 -0.000000527 0.000000811 0.000002353 - 6 1 0.000000699 -0.000000081 0.000000709 - 7 1 -0.000000075 0.000000853 -0.000000465 - 8 1 0.000000452 -0.000000580 0.000000925 - 9 1 0.000000494 0.000000284 -0.000000533 - 10 1 -0.000000645 -0.000000770 -0.000000488 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000002353 RMS 0.000000889 - Leave Link 716 at Sat Jun 26 10:42:26 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000002268 RMS 0.000000642 - Search for a saddle point. - Step number 4 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 4 - ITU= 0 0 0 0 - Eigenvalues --- -0.00020 0.00232 0.00663 0.03865 0.04344 - Eigenvalues --- 0.04539 0.04560 0.07612 0.09957 0.10048 - Eigenvalues --- 0.11982 0.12477 0.13372 0.16057 0.18169 - Eigenvalues --- 0.27454 0.29947 0.31138 0.31743 0.31778 - Eigenvalues --- 0.32685 0.33225 0.33780 0.34405 - Eigenvectors required to have negative eigenvalues: - D4 D6 D5 D1 D3 - 1 -0.48369 -0.47380 -0.46243 -0.33896 -0.32907 - D2 D8 D9 D7 D14 - 1 -0.31770 0.02542 0.02330 0.02160 0.01885 - RFO step: Lambda0=7.471743681D-09 Lambda= 0.00000000D+00. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00091223 RMS(Int)= 0.00000094 - Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000003 - ITry= 1 IFail=0 DXMaxC= 3.56D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.81680 0.00000 0.00000 0.00000 0.00000 2.81681 - R2 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 - R3 2.04627 -0.00000 0.00000 -0.00002 -0.00002 2.04625 - R4 2.92217 -0.00000 0.00000 -0.00005 -0.00005 2.92212 - R5 2.06828 -0.00000 0.00000 -0.00002 -0.00002 2.06827 - R6 2.07661 -0.00000 0.00000 0.00004 0.00004 2.07666 - R7 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 - R8 2.06763 -0.00000 0.00000 -0.00001 -0.00001 2.06763 - R9 2.06634 -0.00000 0.00000 0.00000 0.00000 2.06634 - A1 2.10064 0.00000 0.00000 -0.00004 -0.00004 2.10060 - A2 2.12460 -0.00000 0.00000 0.00009 0.00009 2.12469 - A3 2.05334 -0.00000 0.00000 0.00003 0.00003 2.05337 - A4 1.97989 -0.00000 0.00000 0.00001 0.00001 1.97989 - A5 1.92093 0.00000 0.00000 0.00001 0.00001 1.92095 - A6 1.91593 0.00000 0.00000 -0.00001 -0.00001 1.91592 - A7 1.90232 0.00000 0.00000 0.00009 0.00009 1.90241 - A8 1.88290 0.00000 0.00000 -0.00004 -0.00004 1.88286 - A9 1.85751 -0.00000 0.00000 -0.00006 -0.00006 1.85745 - A10 1.93706 0.00000 0.00000 0.00000 0.00000 1.93706 - A11 1.93351 0.00000 0.00000 0.00002 0.00002 1.93353 - A12 1.93596 0.00000 0.00000 -0.00000 -0.00000 1.93595 - A13 1.88872 -0.00000 0.00000 0.00001 0.00001 1.88873 - A14 1.88128 -0.00000 0.00000 -0.00001 -0.00001 1.88127 - A15 1.88534 -0.00000 0.00000 -0.00002 -0.00002 1.88533 - D1 1.20260 0.00000 0.00000 -0.00204 -0.00204 1.20056 - D2 -2.94409 0.00000 0.00000 -0.00191 -0.00191 -2.94600 - D3 -0.90515 0.00000 0.00000 -0.00198 -0.00198 -0.90713 - D4 -1.83352 0.00000 0.00000 -0.00294 -0.00294 -1.83647 - D5 0.30297 0.00000 0.00000 -0.00281 -0.00281 0.30015 - D6 2.34191 0.00000 0.00000 -0.00288 -0.00288 2.33902 - D7 1.06400 -0.00000 0.00000 0.00008 0.00008 1.06408 - D8 -3.12055 -0.00000 0.00000 0.00011 0.00011 -3.12044 - D9 -1.02689 -0.00000 0.00000 0.00009 0.00009 -1.02680 - D10 -1.08277 -0.00000 0.00000 -0.00000 -0.00000 -1.08278 - D11 1.01586 -0.00000 0.00000 0.00002 0.00002 1.01588 - D12 3.10952 -0.00000 0.00000 0.00001 0.00001 3.10953 - D13 -3.09291 -0.00000 0.00000 0.00004 0.00004 -3.09286 - D14 -0.99427 -0.00000 0.00000 0.00007 0.00007 -0.99421 - D15 1.09939 -0.00000 0.00000 0.00005 0.00005 1.09944 - Item Value Threshold Converged? - Maximum Force 0.000002 0.000015 YES - RMS Force 0.000001 0.000010 YES - Maximum Displacement 0.003564 0.000060 NO - RMS Displacement 0.000912 0.000040 NO - Predicted change in Energy= 3.686492D-09 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 10:42:26 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.365730 0.221797 -0.279568 - 2 6 0 0.123468 -0.350808 0.312689 - 3 6 0 -0.780872 0.707043 0.986652 - 4 1 0 2.146568 0.616721 0.360875 - 5 1 0 1.481745 0.346782 -1.348884 - 6 1 0 -0.452737 -0.874009 -0.456813 - 7 1 0 0.385099 -1.102853 1.070053 - 8 1 0 -1.112675 1.456342 0.263418 - 9 1 0 -1.667246 0.238004 1.424250 - 10 1 0 -0.244695 1.227632 1.784876 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.490589 0.000000 - 3 C 2.539031 1.546320 0.000000 - 4 H 1.084362 2.243070 2.994939 0.000000 - 5 H 1.082829 2.256628 3.271690 1.854220 0.000000 - 6 H 2.130500 1.094479 2.165869 3.106007 2.455269 - 7 H 2.130214 1.098919 2.154569 2.561765 3.025778 - 8 H 2.821600 2.190039 1.092983 3.367065 3.249870 - 9 H 3.478821 2.188361 1.094142 3.977356 4.197409 - 10 H 2.804835 2.189600 1.093462 2.849408 3.684690 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.756604 0.000000 - 8 H 2.526814 3.073023 0.000000 - 9 H 2.500000 2.476988 1.771843 0.000000 - 10 H 3.079828 2.517691 1.766503 1.770046 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.42D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.317577 -0.251133 0.010827 - 2 6 0 0.072246 0.565007 -0.059331 - 3 6 0 -1.221119 -0.276262 0.043529 - 4 1 0 1.579107 -0.922578 -0.799486 - 5 1 0 1.936755 -0.270257 0.898954 - 6 1 0 0.071619 1.318044 0.734910 - 7 1 0 0.041770 1.115810 -1.009758 - 8 1 0 -1.266617 -0.809255 0.996661 - 9 1 0 -2.106518 0.361848 -0.034120 - 10 1 0 -1.268347 -1.019285 -0.757311 - --------------------------------------------------------------------- - Rotational constants (GHZ): 31.6805736 8.7980308 7.8882065 - Leave Link 202 at Sat Jun 26 10:42:26 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 75.6069683203 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 10:42:26 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 3.19D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 10:42:26 2021, MaxMem= 3355443200 cpu: 0.9 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 10:42:27 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 1.000000 0.000460 -0.000063 0.000029 Ang= 0.05 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7538 S= 0.5019 - Leave Link 401 at Sat Jun 26 10:42:27 2021, MaxMem= 3355443200 cpu: 0.2 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -118.507452148925 - DIIS: error= 1.10D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.507452148925 IErMin= 1 ErrMin= 1.10D-04 - ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-06 BMatP= 1.58D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.548 Goal= None Shift= 0.000 - Gap= 0.649 Goal= None Shift= 0.000 - RMSDP=8.70D-06 MaxDP=2.37D-04 OVMax= 5.79D-04 - - Cycle 2 Pass 1 IDiag 1: - E= -118.507452975848 Delta-E= -0.000000826923 Rises=F Damp=F - DIIS: error= 2.34D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.507452975848 IErMin= 2 ErrMin= 2.34D-05 - ErrMax= 2.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-08 BMatP= 1.58D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.108D+00 0.111D+01 - Coeff: -0.108D+00 0.111D+01 - Gap= 0.253 Goal= None Shift= 0.000 - Gap= 0.283 Goal= None Shift= 0.000 - RMSDP=2.72D-06 MaxDP=6.44D-05 DE=-8.27D-07 OVMax= 1.82D-04 - - Cycle 3 Pass 1 IDiag 1: - E= -118.507453024051 Delta-E= -0.000000048204 Rises=F Damp=F - DIIS: error= 5.81D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.507453024051 IErMin= 3 ErrMin= 5.81D-06 - ErrMax= 5.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-09 BMatP= 4.18D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.185D-01-0.367D+00 0.135D+01 - Coeff: 0.185D-01-0.367D+00 0.135D+01 - Gap= 0.253 Goal= None Shift= 0.000 - Gap= 0.283 Goal= None Shift= 0.000 - RMSDP=8.74D-07 MaxDP=1.94D-05 DE=-4.82D-08 OVMax= 5.75D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.507453027242 Delta-E= -0.000000003191 Rises=F Damp=F - DIIS: error= 1.18D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.507453027242 IErMin= 4 ErrMin= 1.18D-06 - ErrMax= 1.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-10 BMatP= 2.80D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.940D-02-0.163D+00 0.511D+00 0.642D+00 - Coeff: 0.940D-02-0.163D+00 0.511D+00 0.642D+00 - Gap= 0.253 Goal= None Shift= 0.000 - Gap= 0.283 Goal= None Shift= 0.000 - RMSDP=9.18D-08 MaxDP=2.88D-06 DE=-3.19D-09 OVMax= 3.46D-06 - - Cycle 5 Pass 1 IDiag 1: - E= -118.507453027324 Delta-E= -0.000000000082 Rises=F Damp=F - DIIS: error= 4.29D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.507453027324 IErMin= 5 ErrMin= 4.29D-07 - ErrMax= 4.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-11 BMatP= 3.61D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.157D-03 0.650D-02-0.502D-01 0.264D+00 0.779D+00 - Coeff: 0.157D-03 0.650D-02-0.502D-01 0.264D+00 0.779D+00 - Gap= 0.253 Goal= None Shift= 0.000 - Gap= 0.283 Goal= None Shift= 0.000 - RMSDP=3.40D-08 MaxDP=8.68D-07 DE=-8.19D-11 OVMax= 1.36D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.507453027338 Delta-E= -0.000000000014 Rises=F Damp=F - DIIS: error= 6.27D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.507453027338 IErMin= 6 ErrMin= 6.27D-08 - ErrMax= 6.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-12 BMatP= 5.53D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.402D-03 0.966D-02-0.386D-01 0.494D-01 0.235D+00 0.745D+00 - Coeff: -0.402D-03 0.966D-02-0.386D-01 0.494D-01 0.235D+00 0.745D+00 - Gap= 0.253 Goal= None Shift= 0.000 - Gap= 0.283 Goal= None Shift= 0.000 - RMSDP=8.73D-09 MaxDP=1.83D-07 DE=-1.44D-11 OVMax= 3.44D-07 - - SCF Done: E(UB3LYP) = -118.507453027 A.U. after 6 cycles - NFock= 6 Conv=0.87D-08 -V/T= 2.0052 - = 0.0000 = 0.0000 = 0.5000 = 0.7538 S= 0.5019 - = 0.00000000000 - KE= 1.178998439829D+02 PE=-4.251612517872D+02 EE= 1.131469864566D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7538, after 0.7500 - Leave Link 502 at Sat Jun 26 10:42:31 2021, MaxMem= 3355443200 cpu: 37.7 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 10:42:31 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 10:42:31 2021, MaxMem= 3355443200 cpu: 2.4 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 10:42:31 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 10:42:33 2021, MaxMem= 3355443200 cpu: 13.6 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-8.22116519D-02 3.05133570D-02 6.27007215D-03 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000000199 0.000000016 -0.000000048 - 2 6 -0.000000804 0.000001149 0.000000476 - 3 6 0.000000689 -0.000000968 -0.000000676 - 4 1 0.000000261 0.000000117 0.000000325 - 5 1 0.000000034 0.000000186 -0.000000071 - 6 1 -0.000000041 0.000000040 -0.000000269 - 7 1 0.000000086 -0.000000294 -0.000000075 - 8 1 0.000000003 0.000000066 0.000000089 - 9 1 -0.000000109 -0.000000190 -0.000000039 - 10 1 0.000000081 -0.000000122 0.000000288 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000001149 RMS 0.000000395 - Leave Link 716 at Sat Jun 26 10:42:33 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000001259 RMS 0.000000220 - Search for a saddle point. - Step number 5 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 4 5 - ITU= 0 0 0 0 0 - Eigenvalues --- -0.00021 0.00205 0.00670 0.03866 0.04343 - Eigenvalues --- 0.04539 0.04560 0.07611 0.09957 0.10048 - Eigenvalues --- 0.11981 0.12477 0.13372 0.16057 0.18170 - Eigenvalues --- 0.27453 0.29961 0.31145 0.31743 0.31778 - Eigenvalues --- 0.32706 0.33228 0.33783 0.34588 - Eigenvectors required to have negative eigenvalues: - D4 D6 D5 D1 D3 - 1 -0.48378 -0.47415 -0.46240 -0.33867 -0.32904 - D2 D8 D9 D7 D14 - 1 -0.31729 0.02563 0.02349 0.02181 0.01910 - RFO step: Lambda0=9.235104272D-12 Lambda= 0.00000000D+00. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00003135 RMS(Int)= 0.00000000 - Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 1.19D-04 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.81681 0.00000 0.00000 0.00000 0.00000 2.81681 - R2 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 - R3 2.04625 0.00000 0.00000 0.00000 0.00000 2.04625 - R4 2.92212 -0.00000 0.00000 -0.00000 -0.00000 2.92212 - R5 2.06827 0.00000 0.00000 0.00000 0.00000 2.06827 - R6 2.07666 0.00000 0.00000 -0.00000 -0.00000 2.07666 - R7 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 - R8 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 - R9 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 - A1 2.10060 0.00000 0.00000 0.00000 0.00000 2.10060 - A2 2.12469 -0.00000 0.00000 -0.00000 -0.00000 2.12469 - A3 2.05337 0.00000 0.00000 -0.00000 -0.00000 2.05337 - A4 1.97989 0.00000 0.00000 0.00000 0.00000 1.97989 - A5 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 - A6 1.91592 -0.00000 0.00000 -0.00000 -0.00000 1.91592 - A7 1.90241 0.00000 0.00000 -0.00000 -0.00000 1.90241 - A8 1.88286 0.00000 0.00000 0.00000 0.00000 1.88286 - A9 1.85745 -0.00000 0.00000 0.00000 0.00000 1.85746 - A10 1.93706 0.00000 0.00000 0.00000 0.00000 1.93706 - A11 1.93353 -0.00000 0.00000 -0.00000 -0.00000 1.93353 - A12 1.93595 -0.00000 0.00000 0.00000 0.00000 1.93595 - A13 1.88873 0.00000 0.00000 -0.00000 -0.00000 1.88873 - A14 1.88127 0.00000 0.00000 -0.00000 -0.00000 1.88127 - A15 1.88533 0.00000 0.00000 0.00000 0.00000 1.88533 - D1 1.20056 0.00000 0.00000 0.00007 0.00007 1.20064 - D2 -2.94600 0.00000 0.00000 0.00007 0.00007 -2.94593 - D3 -0.90713 -0.00000 0.00000 0.00007 0.00007 -0.90706 - D4 -1.83647 -0.00000 0.00000 0.00010 0.00010 -1.83637 - D5 0.30015 -0.00000 0.00000 0.00010 0.00010 0.30025 - D6 2.33902 -0.00000 0.00000 0.00010 0.00010 2.33912 - D7 1.06408 -0.00000 0.00000 -0.00001 -0.00001 1.06407 - D8 -3.12044 -0.00000 0.00000 -0.00001 -0.00001 -3.12046 - D9 -1.02680 -0.00000 0.00000 -0.00001 -0.00001 -1.02681 - D10 -1.08278 0.00000 0.00000 -0.00001 -0.00001 -1.08278 - D11 1.01588 -0.00000 0.00000 -0.00001 -0.00001 1.01588 - D12 3.10953 -0.00000 0.00000 -0.00001 -0.00001 3.10952 - D13 -3.09286 -0.00000 0.00000 -0.00001 -0.00001 -3.09287 - D14 -0.99421 -0.00000 0.00000 -0.00001 -0.00001 -0.99421 - D15 1.09944 -0.00000 0.00000 -0.00001 -0.00001 1.09943 - Item Value Threshold Converged? - Maximum Force 0.000001 0.000015 YES - RMS Force 0.000000 0.000010 YES - Maximum Displacement 0.000119 0.000060 NO - RMS Displacement 0.000031 0.000040 YES - Predicted change in Energy= 2.599516D-13 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 10:42:33 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.365731 0.221792 -0.279566 - 2 6 0 0.123472 -0.350811 0.312697 - 3 6 0 -0.780874 0.707043 0.986645 - 4 1 0 2.146598 0.616669 0.360872 - 5 1 0 1.481707 0.346845 -1.348879 - 6 1 0 -0.452731 -0.874023 -0.456799 - 7 1 0 0.385107 -1.102846 1.070070 - 8 1 0 -1.112673 1.456336 0.263402 - 9 1 0 -1.667250 0.238007 1.424239 - 10 1 0 -0.244703 1.227639 1.784868 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.490590 0.000000 - 3 C 2.539030 1.546318 0.000000 - 4 H 1.084362 2.243072 2.994970 0.000000 - 5 H 1.082829 2.256626 3.271649 1.854221 0.000000 - 6 H 2.130499 1.094480 2.165866 3.106003 2.455275 - 7 H 2.130213 1.098919 2.154569 2.561746 3.025798 - 8 H 2.821596 2.190038 1.092983 3.367103 3.249804 - 9 H 3.478820 2.188359 1.094142 3.977382 4.197375 - 10 H 2.804839 2.189599 1.093462 2.849451 3.684652 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.756604 0.000000 - 8 H 2.526814 3.073023 0.000000 - 9 H 2.499994 2.476992 1.771843 0.000000 - 10 H 3.079827 2.517689 1.766503 1.770047 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 5.02D-05 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.317579 -0.251128 0.010824 - 2 6 0 0.072244 0.565009 -0.059320 - 3 6 0 -1.221116 -0.276266 0.043521 - 4 1 0 1.579149 -0.922506 -0.799531 - 5 1 0 1.936704 -0.270336 0.898987 - 6 1 0 0.071612 1.318027 0.734940 - 7 1 0 0.041770 1.115833 -1.009733 - 8 1 0 -1.266610 -0.809286 0.996637 - 9 1 0 -2.106518 0.361845 -0.034107 - 10 1 0 -1.268346 -1.019266 -0.757341 - --------------------------------------------------------------------- - Rotational constants (GHZ): 31.6804887 8.7980329 7.8882283 - Leave Link 202 at Sat Jun 26 10:42:33 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 75.6069870054 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 10:42:33 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 3.19D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 10:42:33 2021, MaxMem= 3355443200 cpu: 0.9 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 10:42:33 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 1.000000 -0.000016 0.000002 -0.000001 Ang= -0.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7538 S= 0.5019 - Leave Link 401 at Sat Jun 26 10:42:33 2021, MaxMem= 3355443200 cpu: 0.2 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -118.507453026399 - DIIS: error= 3.77D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.507453026399 IErMin= 1 ErrMin= 3.77D-06 - ErrMax= 3.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-09 BMatP= 1.84D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.548 Goal= None Shift= 0.000 - Gap= 0.649 Goal= None Shift= 0.000 - RMSDP=2.97D-07 MaxDP=8.07D-06 OVMax= 1.97D-05 - - Cycle 2 Pass 1 IDiag 1: - E= -118.507453027364 Delta-E= -0.000000000965 Rises=F Damp=F - DIIS: error= 7.90D-07 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.507453027364 IErMin= 2 ErrMin= 7.90D-07 - ErrMax= 7.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-11 BMatP= 1.84D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.106D+00 0.111D+01 - Coeff: -0.106D+00 0.111D+01 - Gap= 0.253 Goal= None Shift= 0.000 - Gap= 0.283 Goal= None Shift= 0.000 - RMSDP=9.27D-08 MaxDP=2.25D-06 DE=-9.65D-10 OVMax= 6.16D-06 - - Cycle 3 Pass 1 IDiag 1: - E= -118.507453027420 Delta-E= -0.000000000056 Rises=F Damp=F - DIIS: error= 2.24D-07 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.507453027420 IErMin= 3 ErrMin= 2.24D-07 - ErrMax= 2.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-12 BMatP= 4.95D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.730D-02-0.873D-01 0.109D+01 - Coeff: -0.730D-02-0.873D-01 0.109D+01 - Gap= 0.253 Goal= None Shift= 0.000 - Gap= 0.283 Goal= None Shift= 0.000 - RMSDP=2.71D-08 MaxDP=5.29D-07 DE=-5.61D-11 OVMax= 1.77D-06 - - Cycle 4 Pass 1 IDiag 1: - E= -118.507453027423 Delta-E= -0.000000000003 Rises=F Damp=F - DIIS: error= 1.28D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.507453027423 IErMin= 4 ErrMin= 1.28D-07 - ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-12 BMatP= 5.32D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.125D-01-0.223D+00 0.622D+00 0.589D+00 - Coeff: 0.125D-01-0.223D+00 0.622D+00 0.589D+00 - Gap= 0.253 Goal= None Shift= 0.000 - Gap= 0.283 Goal= None Shift= 0.000 - RMSDP=1.04D-08 MaxDP=2.33D-07 DE=-2.98D-12 OVMax= 4.70D-07 - - Cycle 5 Pass 1 IDiag 1: - E= -118.507453027425 Delta-E= -0.000000000002 Rises=F Damp=F - DIIS: error= 1.30D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.507453027425 IErMin= 5 ErrMin= 1.30D-08 - ErrMax= 1.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-14 BMatP= 4.43D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.203D-02-0.271D-01 0.467D-01 0.901D-01 0.888D+00 - Coeff: 0.203D-02-0.271D-01 0.467D-01 0.901D-01 0.888D+00 - Gap= 0.253 Goal= None Shift= 0.000 - Gap= 0.283 Goal= None Shift= 0.000 - RMSDP=1.39D-09 MaxDP=3.40D-08 DE=-1.76D-12 OVMax= 5.48D-08 - - SCF Done: E(UB3LYP) = -118.507453027 A.U. after 5 cycles - NFock= 5 Conv=0.14D-08 -V/T= 2.0052 - = 0.0000 = 0.0000 = 0.5000 = 0.7538 S= 0.5019 - = 0.00000000000 - KE= 1.178998447728D+02 PE=-4.251612887515D+02 EE= 1.131470039458D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7538, after 0.7500 - Leave Link 502 at Sat Jun 26 10:42:37 2021, MaxMem= 3355443200 cpu: 32.5 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 10:42:37 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 10:42:37 2021, MaxMem= 3355443200 cpu: 3.3 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 10:42:37 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 10:42:38 2021, MaxMem= 3355443200 cpu: 12.7 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-8.22165094D-02 3.05057687D-02 6.27148582D-03 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000000006 0.000000074 0.000000055 - 2 6 0.000000024 0.000000052 -0.000000070 - 3 6 0.000000015 -0.000000115 0.000000021 - 4 1 -0.000000001 -0.000000000 0.000000114 - 5 1 0.000000050 0.000000239 0.000000038 - 6 1 0.000000009 0.000000124 -0.000000181 - 7 1 -0.000000037 -0.000000091 -0.000000185 - 8 1 0.000000002 0.000000037 0.000000120 - 9 1 -0.000000042 -0.000000138 -0.000000043 - 10 1 -0.000000027 -0.000000182 0.000000130 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000000239 RMS 0.000000098 - Leave Link 716 at Sat Jun 26 10:42:38 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000000035 RMS 0.000000009 - Search for a saddle point. - Step number 6 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 4 5 - 6 - ITU= 0 0 0 0 0 0 - Eigenvalues --- -0.00020 0.00192 0.00677 0.03866 0.04343 - Eigenvalues --- 0.04539 0.04560 0.07609 0.09957 0.10048 - Eigenvalues --- 0.11979 0.12476 0.13372 0.16057 0.18171 - Eigenvalues --- 0.27448 0.29965 0.31148 0.31743 0.31779 - Eigenvalues --- 0.32714 0.33229 0.33784 0.34691 - Eigenvectors required to have negative eigenvalues: - D4 D6 D5 D1 D3 - 1 -0.48567 -0.47594 -0.46411 -0.33711 -0.32738 - D2 D8 A2 D9 A7 - 1 -0.31555 0.01741 0.01569 0.01526 0.01482 - RFO step: Lambda0=3.955071947D-14 Lambda= 0.00000000D+00. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00000230 RMS(Int)= 0.00000000 - Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 8.96D-06 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.81681 -0.00000 0.00000 -0.00000 -0.00000 2.81681 - R2 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 - R3 2.04625 0.00000 0.00000 0.00000 0.00000 2.04625 - R4 2.92212 -0.00000 0.00000 -0.00000 -0.00000 2.92212 - R5 2.06827 0.00000 0.00000 0.00000 0.00000 2.06827 - R6 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 - R7 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 - R8 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 - R9 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 - A1 2.10060 -0.00000 0.00000 0.00000 0.00000 2.10060 - A2 2.12469 -0.00000 0.00000 -0.00000 -0.00000 2.12469 - A3 2.05337 0.00000 0.00000 -0.00000 -0.00000 2.05337 - A4 1.97989 0.00000 0.00000 0.00000 0.00000 1.97989 - A5 1.92095 0.00000 0.00000 -0.00000 -0.00000 1.92095 - A6 1.91592 0.00000 0.00000 0.00000 0.00000 1.91592 - A7 1.90241 -0.00000 0.00000 -0.00000 -0.00000 1.90241 - A8 1.88286 -0.00000 0.00000 0.00000 0.00000 1.88286 - A9 1.85746 0.00000 0.00000 0.00000 0.00000 1.85746 - A10 1.93706 -0.00000 0.00000 0.00000 0.00000 1.93706 - A11 1.93353 0.00000 0.00000 0.00000 0.00000 1.93353 - A12 1.93595 -0.00000 0.00000 0.00000 0.00000 1.93595 - A13 1.88873 -0.00000 0.00000 -0.00000 -0.00000 1.88873 - A14 1.88127 0.00000 0.00000 -0.00000 -0.00000 1.88127 - A15 1.88533 -0.00000 0.00000 0.00000 0.00000 1.88533 - D1 1.20064 -0.00000 0.00000 0.00000 0.00000 1.20064 - D2 -2.94593 -0.00000 0.00000 0.00000 0.00000 -2.94593 - D3 -0.90706 -0.00000 0.00000 0.00000 0.00000 -0.90706 - D4 -1.83637 0.00000 0.00000 0.00001 0.00001 -1.83636 - D5 0.30025 -0.00000 0.00000 0.00001 0.00001 0.30026 - D6 2.33912 0.00000 0.00000 0.00001 0.00001 2.33913 - D7 1.06407 0.00000 0.00000 0.00000 0.00000 1.06407 - D8 -3.12046 0.00000 0.00000 0.00000 0.00000 -3.12045 - D9 -1.02681 0.00000 0.00000 0.00000 0.00000 -1.02681 - D10 -1.08278 -0.00000 0.00000 0.00000 0.00000 -1.08278 - D11 1.01588 0.00000 0.00000 0.00000 0.00000 1.01588 - D12 3.10952 0.00000 0.00000 0.00000 0.00000 3.10952 - D13 -3.09287 0.00000 0.00000 0.00000 0.00000 -3.09287 - D14 -0.99421 0.00000 0.00000 0.00000 0.00000 -0.99421 - D15 1.09943 0.00000 0.00000 0.00000 0.00000 1.09943 - Item Value Threshold Converged? - Maximum Force 0.000000 0.000015 YES - RMS Force 0.000000 0.000010 YES - Maximum Displacement 0.000009 0.000060 YES - RMS Displacement 0.000002 0.000040 YES - Predicted change in Energy=-6.297162D-15 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.4906 -DE/DX = 0.0 ! - ! R2 R(1,4) 1.0844 -DE/DX = 0.0 ! - ! R3 R(1,5) 1.0828 -DE/DX = 0.0 ! - ! R4 R(2,3) 1.5463 -DE/DX = 0.0 ! - ! R5 R(2,6) 1.0945 -DE/DX = 0.0 ! - ! R6 R(2,7) 1.0989 -DE/DX = 0.0 ! - ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! - ! R8 R(3,9) 1.0941 -DE/DX = 0.0 ! - ! R9 R(3,10) 1.0935 -DE/DX = 0.0 ! - ! A1 A(2,1,4) 120.3554 -DE/DX = 0.0 ! - ! A2 A(2,1,5) 121.7356 -DE/DX = 0.0 ! - ! A3 A(4,1,5) 117.6493 -DE/DX = 0.0 ! - ! A4 A(1,2,3) 113.4396 -DE/DX = 0.0 ! - ! A5 A(1,2,6) 110.0622 -DE/DX = 0.0 ! - ! A6 A(1,2,7) 109.7739 -DE/DX = 0.0 ! - ! A7 A(3,2,6) 109.0 -DE/DX = 0.0 ! - ! A8 A(3,2,7) 107.8801 -DE/DX = 0.0 ! - ! A9 A(6,2,7) 106.4244 -DE/DX = 0.0 ! - ! A10 A(2,3,8) 110.9854 -DE/DX = 0.0 ! - ! A11 A(2,3,9) 110.783 -DE/DX = 0.0 ! - ! A12 A(2,3,10) 110.9219 -DE/DX = 0.0 ! - ! A13 A(8,3,9) 108.2161 -DE/DX = 0.0 ! - ! A14 A(8,3,10) 107.7891 -DE/DX = 0.0 ! - ! A15 A(9,3,10) 108.0212 -DE/DX = 0.0 ! - ! D1 D(4,1,2,3) 68.7914 -DE/DX = 0.0 ! - ! D2 D(4,1,2,6) -168.7895 -DE/DX = 0.0 ! - ! D3 D(4,1,2,7) -51.9708 -DE/DX = 0.0 ! - ! D4 D(5,1,2,3) -105.2161 -DE/DX = 0.0 ! - ! D5 D(5,1,2,6) 17.203 -DE/DX = 0.0 ! - ! D6 D(5,1,2,7) 134.0217 -DE/DX = 0.0 ! - ! D7 D(1,2,3,8) 60.9669 -DE/DX = 0.0 ! - ! D8 D(1,2,3,9) -178.7889 -DE/DX = 0.0 ! - ! D9 D(1,2,3,10) -58.8319 -DE/DX = 0.0 ! - ! D10 D(6,2,3,8) -62.0389 -DE/DX = 0.0 ! - ! D11 D(6,2,3,9) 58.2054 -DE/DX = 0.0 ! - ! D12 D(6,2,3,10) 178.1624 -DE/DX = 0.0 ! - ! D13 D(7,2,3,8) -177.2085 -DE/DX = 0.0 ! - ! D14 D(7,2,3,9) -56.9643 -DE/DX = 0.0 ! - ! D15 D(7,2,3,10) 62.9927 -DE/DX = 0.0 ! - -------------------------------------------------------------------------------- - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Largest change from initial coordinates is atom 5 0.016 Angstoms. - Leave Link 103 at Sat Jun 26 10:42:38 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.365731 0.221792 -0.279566 - 2 6 0 0.123472 -0.350811 0.312697 - 3 6 0 -0.780874 0.707043 0.986645 - 4 1 0 2.146598 0.616669 0.360872 - 5 1 0 1.481707 0.346845 -1.348879 - 6 1 0 -0.452731 -0.874023 -0.456799 - 7 1 0 0.385107 -1.102846 1.070070 - 8 1 0 -1.112673 1.456336 0.263402 - 9 1 0 -1.667250 0.238007 1.424239 - 10 1 0 -0.244703 1.227639 1.784868 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.490590 0.000000 - 3 C 2.539030 1.546318 0.000000 - 4 H 1.084362 2.243072 2.994970 0.000000 - 5 H 1.082829 2.256626 3.271649 1.854221 0.000000 - 6 H 2.130499 1.094480 2.165866 3.106003 2.455275 - 7 H 2.130213 1.098919 2.154569 2.561746 3.025798 - 8 H 2.821596 2.190038 1.092983 3.367103 3.249804 - 9 H 3.478820 2.188359 1.094142 3.977382 4.197375 - 10 H 2.804839 2.189599 1.093462 2.849451 3.684652 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.756604 0.000000 - 8 H 2.526814 3.073023 0.000000 - 9 H 2.499994 2.476992 1.771843 0.000000 - 10 H 3.079827 2.517689 1.766503 1.770047 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.14D-15 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.317579 -0.251128 0.010824 - 2 6 0 0.072244 0.565009 -0.059320 - 3 6 0 -1.221116 -0.276266 0.043521 - 4 1 0 1.579149 -0.922506 -0.799531 - 5 1 0 1.936704 -0.270336 0.898987 - 6 1 0 0.071612 1.318027 0.734940 - 7 1 0 0.041770 1.115833 -1.009733 - 8 1 0 -1.266610 -0.809286 0.996637 - 9 1 0 -2.106518 0.361845 -0.034107 - 10 1 0 -1.268346 -1.019266 -0.757341 - --------------------------------------------------------------------- - Rotational constants (GHZ): 31.6804887 8.7980329 7.8882283 - Leave Link 202 at Sat Jun 26 10:42:38 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -10.17174 -10.17127 -10.16158 -0.78482 -0.67778 - Alpha occ. eigenvalues -- -0.58397 -0.46713 -0.43486 -0.40082 -0.38080 - Alpha occ. eigenvalues -- -0.35529 -0.33826 -0.20485 - Alpha virt. eigenvalues -- 0.04846 0.08218 0.08427 0.09218 0.12346 - Alpha virt. eigenvalues -- 0.13358 0.14852 0.20144 0.25171 0.29270 - Alpha virt. eigenvalues -- 0.30379 0.32451 0.33570 0.36918 0.40879 - Alpha virt. eigenvalues -- 0.46110 0.53668 0.55967 0.57436 0.57892 - Alpha virt. eigenvalues -- 0.58708 0.59569 0.60990 0.61935 0.63483 - Alpha virt. eigenvalues -- 0.69696 0.84506 0.89167 0.96095 1.06978 - Alpha virt. eigenvalues -- 1.11396 1.23744 1.26297 1.40328 1.40563 - Alpha virt. eigenvalues -- 1.44578 1.46686 1.47037 1.50140 1.51707 - Alpha virt. eigenvalues -- 1.53292 1.59969 1.65124 1.69417 1.69995 - Alpha virt. eigenvalues -- 1.72333 1.78050 1.79386 1.90693 1.94761 - Alpha virt. eigenvalues -- 2.01448 2.05694 2.09401 2.11816 2.18042 - Alpha virt. eigenvalues -- 2.25895 2.29232 2.38019 2.39266 2.45831 - Alpha virt. eigenvalues -- 2.47656 2.50688 2.52413 2.54785 2.55880 - Alpha virt. eigenvalues -- 2.59710 2.61953 2.67917 2.70885 2.71617 - Alpha virt. eigenvalues -- 2.79935 2.83418 3.02382 3.27169 3.72538 - Alpha virt. eigenvalues -- 3.79089 3.79849 3.82027 4.11569 4.22247 - Alpha virt. eigenvalues -- 23.83114 23.85220 23.93563 - Beta occ. eigenvalues -- -10.17253 -10.16014 -10.15717 -0.77469 -0.65964 - Beta occ. eigenvalues -- -0.56995 -0.46266 -0.42901 -0.39508 -0.37059 - Beta occ. eigenvalues -- -0.35008 -0.33580 - Beta virt. eigenvalues -- -0.05323 0.05155 0.08503 0.08916 0.09365 - Beta virt. eigenvalues -- 0.12536 0.13440 0.15043 0.20674 0.25787 - Beta virt. eigenvalues -- 0.29786 0.30585 0.32599 0.33981 0.37919 - Beta virt. eigenvalues -- 0.43438 0.50387 0.54545 0.56474 0.57748 - Beta virt. eigenvalues -- 0.58002 0.59214 0.59901 0.61285 0.62520 - Beta virt. eigenvalues -- 0.64256 0.71115 0.85792 0.89408 0.96891 - Beta virt. eigenvalues -- 1.09172 1.12324 1.24250 1.27236 1.41016 - Beta virt. eigenvalues -- 1.41472 1.44878 1.47045 1.47237 1.50215 - Beta virt. eigenvalues -- 1.52032 1.56230 1.60706 1.65316 1.69892 - Beta virt. eigenvalues -- 1.71448 1.73155 1.78625 1.80278 1.91947 - Beta virt. eigenvalues -- 1.96906 2.02060 2.05748 2.09796 2.12918 - Beta virt. eigenvalues -- 2.18715 2.26294 2.29545 2.38190 2.39514 - Beta virt. eigenvalues -- 2.46078 2.47980 2.50845 2.52671 2.55872 - Beta virt. eigenvalues -- 2.56819 2.60068 2.62574 2.68389 2.71871 - Beta virt. eigenvalues -- 2.72920 2.81237 2.86521 3.02842 3.27665 - Beta virt. eigenvalues -- 3.74566 3.79207 3.80023 3.82165 4.12413 - Beta virt. eigenvalues -- 4.23065 23.84186 23.85587 23.93803 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 C 5.228761 0.362941 -0.080727 0.403046 0.405103 -0.038684 - 2 C 0.362941 4.874923 0.360633 -0.039705 -0.035970 0.409158 - 3 C -0.080727 0.360633 4.900441 -0.000583 0.003254 -0.038589 - 4 H 0.403046 -0.039705 -0.000583 0.561221 -0.037665 0.007562 - 5 H 0.405103 -0.035970 0.003254 -0.037665 0.553531 -0.010835 - 6 H -0.038684 0.409158 -0.038589 0.007562 -0.010835 0.598715 - 7 H -0.044347 0.407695 -0.045002 -0.006803 0.006494 -0.037014 - 8 H 0.000965 -0.037086 0.398940 -0.000655 0.001584 -0.007459 - 9 H 0.009433 -0.031085 0.392652 -0.000237 -0.000371 -0.004859 - 10 H -0.003289 -0.036502 0.402027 0.003714 -0.000417 0.008918 - 7 8 9 10 - 1 C -0.044347 0.000965 0.009433 -0.003289 - 2 C 0.407695 -0.037086 -0.031085 -0.036502 - 3 C -0.045002 0.398940 0.392652 0.402027 - 4 H -0.006803 -0.000655 -0.000237 0.003714 - 5 H 0.006494 0.001584 -0.000371 -0.000417 - 6 H -0.037014 -0.007459 -0.004859 0.008918 - 7 H 0.603483 0.009657 -0.004431 -0.006899 - 8 H 0.009657 0.587823 -0.028078 -0.032029 - 9 H -0.004431 -0.028078 0.591607 -0.028944 - 10 H -0.006899 -0.032029 -0.028944 0.588468 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 C 1.177665 -0.053386 -0.040013 0.003392 0.003482 -0.002096 - 2 C -0.053386 -0.052950 0.020876 -0.001903 -0.002063 0.003168 - 3 C -0.040013 0.020876 0.105716 0.000390 -0.000367 -0.002974 - 4 H 0.003392 -0.001903 0.000390 -0.053928 0.003859 -0.000369 - 5 H 0.003482 -0.002063 -0.000367 0.003859 -0.054879 0.001027 - 6 H -0.002096 0.003168 -0.002974 -0.000369 0.001027 0.002328 - 7 H -0.015240 0.010605 -0.017115 0.000642 -0.000138 0.001231 - 8 H 0.008102 -0.001708 -0.009493 0.000115 -0.000033 0.000354 - 9 H 0.002941 -0.001405 -0.014573 -0.000011 0.000030 0.000453 - 10 H 0.001767 0.000463 -0.002560 -0.000169 0.000084 0.000012 - 7 8 9 10 - 1 C -0.015240 0.008102 0.002941 0.001767 - 2 C 0.010605 -0.001708 -0.001405 0.000463 - 3 C -0.017115 -0.009493 -0.014573 -0.002560 - 4 H 0.000642 0.000115 -0.000011 -0.000169 - 5 H -0.000138 -0.000033 0.000030 0.000084 - 6 H 0.001231 0.000354 0.000453 0.000012 - 7 H 0.044770 0.001018 0.003528 0.000690 - 8 H 0.001018 0.000788 0.003365 0.001076 - 9 H 0.003528 0.003365 0.016718 0.000963 - 10 H 0.000690 0.001076 0.000963 -0.002265 - Mulliken charges and spin densities: - 1 2 - 1 C -0.243203 1.086615 - 2 C -0.235003 -0.078303 - 3 C -0.293047 0.039888 - 4 H 0.110104 -0.047983 - 5 H 0.115292 -0.048999 - 6 H 0.113087 0.003136 - 7 H 0.117166 0.029990 - 8 H 0.106337 0.003585 - 9 H 0.104313 0.012010 - 10 H 0.104953 0.000061 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 C -0.017806 0.989633 - 2 C -0.004750 -0.045177 - 3 C 0.022556 0.055544 - Electronic spatial extent (au): = 213.1904 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -0.2090 Y= 0.0775 Z= 0.0159 Tot= 0.2235 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -21.9031 YY= -21.5024 ZZ= -20.5357 - XY= -0.5747 XZ= 0.3854 YZ= 0.4606 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= -0.5894 YY= -0.1887 ZZ= 0.7780 - XY= -0.5747 XZ= 0.3854 YZ= 0.4606 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= -1.4759 YYY= 0.7508 ZZZ= 0.1547 XYY= -0.6134 - XXY= -0.4659 XXZ= 1.1046 XZZ= 0.6744 YZZ= -0.1772 - YYZ= -0.5294 XYZ= 0.6267 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -197.6698 YYYY= -66.8747 ZZZZ= -43.1327 XXXY= -4.6835 - XXXZ= 3.5374 YYYX= -0.1406 YYYZ= 1.5216 ZZZX= 0.5745 - ZZZY= 0.2400 XXYY= -43.4922 XXZZ= -38.3369 YYZZ= -16.6565 - XXYZ= 0.8401 YYXZ= -0.5798 ZZXY= -0.0737 - N-N= 7.560698700544D+01 E-N=-4.251612899455D+02 KE= 1.178998447728D+02 - Isotropic Fermi Contact Couplings - Atom a.u. MegaHertz Gauss 10(-4) cm-1 - 1 C(13) 0.06840 76.89214 27.43703 25.64846 - 2 C(13) -0.02873 -32.30174 -11.52606 -10.77470 - 3 C(13) 0.07165 80.54576 28.74073 26.86717 - 4 H(1) -0.01366 -61.05173 -21.78477 -20.36466 - 5 H(1) -0.01400 -62.57713 -22.32907 -20.87348 - 6 H(1) 0.00156 6.97014 2.48712 2.32499 - 7 H(1) 0.01583 70.74530 25.24368 23.59809 - 8 H(1) -0.00088 -3.93297 -1.40338 -1.31190 - 9 H(1) 0.00272 12.13636 4.33055 4.04825 - 10 H(1) -0.00073 -3.26275 -1.16423 -1.08834 - -------------------------------------------------------- - Center ---- Spin Dipole Couplings ---- - 3XX-RR 3YY-RR 3ZZ-RR - -------------------------------------------------------- - 1 Atom -0.059591 0.359194 -0.299603 - 2 Atom 0.013494 0.001022 -0.014516 - 3 Atom 0.060836 -0.023593 -0.037243 - 4 Atom -0.043768 0.021169 0.022599 - 5 Atom -0.003545 -0.034854 0.038399 - 6 Atom 0.001528 0.004486 -0.006014 - 7 Atom 0.003618 -0.000239 -0.003379 - 8 Atom 0.007832 -0.005407 -0.002425 - 9 Atom 0.008548 -0.002359 -0.006190 - 10 Atom 0.006578 -0.002369 -0.004209 - -------------------------------------------------------- - XY XZ YZ - -------------------------------------------------------- - 1 Atom 0.699182 -0.377855 -0.506157 - 2 Atom -0.005083 -0.004044 -0.007551 - 3 Atom 0.035850 -0.000670 -0.000244 - 4 Atom 0.007428 -0.041854 0.048185 - 5 Atom 0.028748 0.054383 -0.022225 - 6 Atom -0.011206 -0.006156 0.005458 - 7 Atom -0.010911 0.007252 -0.007096 - 8 Atom 0.003931 -0.007830 -0.005746 - 9 Atom -0.003855 0.000395 -0.000639 - 10 Atom 0.005878 0.006941 0.005486 - -------------------------------------------------------- - - - --------------------------------------------------------------------------------- - Anisotropic Spin Dipole Couplings in Principal Axis System - --------------------------------------------------------------------------------- - - Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes - - Baa -0.5802 -77.852 -27.780 -25.969 0.8259 -0.5515 0.1173 - 1 C(13) Bbb -0.5739 -77.018 -27.482 -25.691 0.1335 0.3934 0.9096 - Bcc 1.1541 154.871 55.262 51.659 0.5478 0.7356 -0.3985 - - Baa -0.0186 -2.495 -0.890 -0.832 0.1760 0.3930 0.9025 - 2 C(13) Bbb 0.0032 0.433 0.154 0.144 0.2601 0.8657 -0.4277 - Bcc 0.0154 2.062 0.736 0.688 0.9494 -0.3100 -0.0501 - - Baa -0.0372 -4.998 -1.783 -1.667 0.0075 -0.0017 1.0000 - 3 C(13) Bbb -0.0368 -4.933 -1.760 -1.646 -0.3448 0.9387 0.0042 - Bcc 0.0740 9.931 3.544 3.313 0.9387 0.3448 -0.0064 - - Baa -0.0735 -39.198 -13.987 -13.075 0.7982 -0.3219 0.5092 - 4 H(1) Bbb -0.0022 -1.189 -0.424 -0.397 0.5600 0.7081 -0.4301 - Bcc 0.0757 40.387 14.411 13.472 -0.2221 0.6285 0.7454 - - Baa -0.0743 -39.628 -14.140 -13.219 -0.6012 0.6774 0.4238 - 5 H(1) Bbb -0.0015 -0.792 -0.283 -0.264 0.5697 0.7353 -0.3671 - Bcc 0.0758 40.420 14.423 13.483 0.5603 -0.0207 0.8280 - - Baa -0.0096 -5.127 -1.829 -1.710 0.6193 0.1982 0.7597 - 6 H(1) Bbb -0.0076 -4.043 -1.443 -1.349 0.4661 0.6858 -0.5589 - Bcc 0.0172 9.170 3.272 3.059 -0.6318 0.7002 0.3324 - - Baa -0.0097 -5.189 -1.852 -1.731 0.4462 0.8053 0.3904 - 7 H(1) Bbb -0.0079 -4.224 -1.507 -1.409 -0.5792 -0.0727 0.8119 - Bcc 0.0176 9.414 3.359 3.140 0.6822 -0.5884 0.4340 - - Baa -0.0101 -5.384 -1.921 -1.796 0.1402 0.7183 0.6815 - 8 H(1) Bbb -0.0040 -2.128 -0.759 -0.710 -0.5653 0.6231 -0.5405 - Bcc 0.0141 7.513 2.681 2.506 0.8129 0.3095 -0.4934 - - Baa -0.0063 -3.360 -1.199 -1.121 0.0205 0.1796 0.9835 - 9 H(1) Bbb -0.0035 -1.865 -0.665 -0.622 0.3053 0.9356 -0.1773 - Bcc 0.0098 5.225 1.865 1.743 0.9520 -0.3039 0.0357 - - Baa -0.0091 -4.862 -1.735 -1.622 -0.1700 -0.5284 0.8318 - 10 H(1) Bbb -0.0046 -2.454 -0.876 -0.819 -0.5946 0.7281 0.3410 - Bcc 0.0137 7.317 2.611 2.441 0.7858 0.4366 0.4380 - - - --------------------------------------------------------------------------------- - - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Sat Jun 26 10:42:39 2021, MaxMem= 3355443200 cpu: 1.9 - (Enter /Local/ce_dana/g09/l9999.exe) - - Test job not archived. - 1\1\GINC-TECH-WN096\FTS\UB3LYP\6-311G(2d,d,p)\C3H7(2)\ALONGD\26-Jun-20 - 21\0\\#P opt=(ts, calcfc, noeigentest, maxcycles=100, tight, maxstep=5 - ) guess=read cbs-qb3 scf=(tight, direct) integral=(grid=ultrafine, Acc - 2E=12) IOp(2/9=2000) scf=xqc\\TS0\\0,2\C,1.3657313526,0.2217918182,-0. - 279566455\C,0.1234723002,-0.3508105031,0.3126974105\C,-0.7808735902,0. - 7070430502,0.9866446644\H,2.1465976106,0.6166686112,0.3608721226\H,1.4 - 817067528,0.3468453763,-1.3488792874\H,-0.4527310128,-0.8740231539,-0. - 4567988707\H,0.3851065074,-1.1028458116,1.0700696608\H,-1.1126726881,1 - .4563364702,0.2634017243\H,-1.6672500414,0.2380066684,1.4242388118\H,- - 0.2447031911,1.2276394743,1.7848682187\\Version=ES64L-G09RevD.01\State - =2-A\HF=-118.507453\S2=0.753809\S2-1=0.\S2A=0.750009\RMSD=1.387e-09\RM - SF=9.762e-08\Dipole=-0.0805918,-0.0128583,0.0326972\Quadrupole=-0.1344 - 359,-0.4368747,0.5713106,0.4958599,0.3572692,-0.1176593\PG=C01 [X(C3H7 - )]\\@ - - - THE CAUTIOUS SELDOM ERR...CONFUCIUS - Leave Link 9999 at Sat Jun 26 10:42:39 2021, MaxMem= 3355443200 cpu: 0.1 - Job cpu time: 0 days 0 hours 12 minutes 58.8 seconds. - File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 4 Scr= 1 - Normal termination of Gaussian 09 at Sat Jun 26 10:42:39 2021. - (Enter /Local/ce_dana/g09/l1.exe) - Link1: Proceeding to internal job step number 2. - -------------------------------------------------------------- - #P Geom=AllCheck Guess=TCheck SCRF=Check Test B3LYP/CBSB7 Freq - -------------------------------------------------------------- - 1/5=1,6=100,7=10,8=5,10=4,11=1,29=7,30=1,38=1,40=1/1,3; - 2/12=2,40=1/2; - 3/5=4,6=6,7=700,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=-2,140=1/1,2,3; - 4/5=101/1; - 5/5=2,8=3,13=1,32=2,87=12,98=1/2,8; - 8/6=4,10=90,11=11,87=12/1; - 11/6=1,8=1,9=11,15=111,16=1,87=12/1,2,10; - 10/6=1,87=12/2; - 6/7=2,8=2,9=2,10=2,18=1,28=1/1; - 7/8=1,10=1,25=1,87=12/1,2,3,16; - 1/5=1,6=100,7=10,8=5,10=4,11=1,30=1/3; - 99//99; - Leave Link 1 at Sat Jun 26 10:42:39 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l101.exe) - Structure from the checkpoint file: "check.chk" - --- - TS0 - --- - Charge = 0 Multiplicity = 2 - Redundant internal coordinates found in file. - C,0,1.3657313526,0.2217918182,-0.279566455 - C,0,0.1234723002,-0.3508105031,0.3126974105 - C,0,-0.7808735902,0.7070430502,0.9866446644 - H,0,2.1465976106,0.6166686112,0.3608721226 - H,0,1.4817067528,0.3468453763,-1.3488792874 - H,0,-0.4527310128,-0.8740231539,-0.4567988707 - H,0,0.3851065074,-1.1028458116,1.0700696608 - H,0,-1.1126726881,1.4563364702,0.2634017243 - H,0,-1.6672500414,0.2380066684,1.4242388118 - H,0,-0.2447031911,1.2276394743,1.7848682187 - Recover connectivity data from disk. - NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 12 12 12 1 1 1 1 1 1 1 - AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 0 1 1 1 1 1 1 1 - AtZEff= -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Sat Jun 26 10:42:39 2021, MaxMem= 3355443200 cpu: 0.6 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Initialization pass. - ---------------------------- - ! Initial Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.4906 calculate D2E/DX2 analytically ! - ! R2 R(1,4) 1.0844 calculate D2E/DX2 analytically ! - ! R3 R(1,5) 1.0828 calculate D2E/DX2 analytically ! - ! R4 R(2,3) 1.5463 calculate D2E/DX2 analytically ! - ! R5 R(2,6) 1.0945 calculate D2E/DX2 analytically ! - ! R6 R(2,7) 1.0989 calculate D2E/DX2 analytically ! - ! R7 R(3,8) 1.093 calculate D2E/DX2 analytically ! - ! R8 R(3,9) 1.0941 calculate D2E/DX2 analytically ! - ! R9 R(3,10) 1.0935 calculate D2E/DX2 analytically ! - ! A1 A(2,1,4) 120.3554 calculate D2E/DX2 analytically ! - ! A2 A(2,1,5) 121.7356 calculate D2E/DX2 analytically ! - ! A3 A(4,1,5) 117.6493 calculate D2E/DX2 analytically ! - ! A4 A(1,2,3) 113.4396 calculate D2E/DX2 analytically ! - ! A5 A(1,2,6) 110.0622 calculate D2E/DX2 analytically ! - ! A6 A(1,2,7) 109.7739 calculate D2E/DX2 analytically ! - ! A7 A(3,2,6) 109.0 calculate D2E/DX2 analytically ! - ! A8 A(3,2,7) 107.8801 calculate D2E/DX2 analytically ! - ! A9 A(6,2,7) 106.4244 calculate D2E/DX2 analytically ! - ! A10 A(2,3,8) 110.9854 calculate D2E/DX2 analytically ! - ! A11 A(2,3,9) 110.783 calculate D2E/DX2 analytically ! - ! A12 A(2,3,10) 110.9219 calculate D2E/DX2 analytically ! - ! A13 A(8,3,9) 108.2161 calculate D2E/DX2 analytically ! - ! A14 A(8,3,10) 107.7891 calculate D2E/DX2 analytically ! - ! A15 A(9,3,10) 108.0212 calculate D2E/DX2 analytically ! - ! D1 D(4,1,2,3) 68.7914 calculate D2E/DX2 analytically ! - ! D2 D(4,1,2,6) -168.7895 calculate D2E/DX2 analytically ! - ! D3 D(4,1,2,7) -51.9708 calculate D2E/DX2 analytically ! - ! D4 D(5,1,2,3) -105.2161 calculate D2E/DX2 analytically ! - ! D5 D(5,1,2,6) 17.203 calculate D2E/DX2 analytically ! - ! D6 D(5,1,2,7) 134.0217 calculate D2E/DX2 analytically ! - ! D7 D(1,2,3,8) 60.9669 calculate D2E/DX2 analytically ! - ! D8 D(1,2,3,9) -178.7889 calculate D2E/DX2 analytically ! - ! D9 D(1,2,3,10) -58.8319 calculate D2E/DX2 analytically ! - ! D10 D(6,2,3,8) -62.0389 calculate D2E/DX2 analytically ! - ! D11 D(6,2,3,9) 58.2054 calculate D2E/DX2 analytically ! - ! D12 D(6,2,3,10) 178.1624 calculate D2E/DX2 analytically ! - ! D13 D(7,2,3,8) -177.2085 calculate D2E/DX2 analytically ! - ! D14 D(7,2,3,9) -56.9643 calculate D2E/DX2 analytically ! - ! D15 D(7,2,3,10) 62.9927 calculate D2E/DX2 analytically ! - -------------------------------------------------------------------------------- - Trust Radius=5.00D-02 FncErr=1.00D-07 GrdErr=1.00D-07 - Number of steps in this run= 2 maximum allowed number of steps= 2. - Search for a saddle point of order 1. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 10:42:40 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.365731 0.221792 -0.279566 - 2 6 0 0.123472 -0.350811 0.312697 - 3 6 0 -0.780874 0.707043 0.986645 - 4 1 0 2.146598 0.616669 0.360872 - 5 1 0 1.481707 0.346845 -1.348879 - 6 1 0 -0.452731 -0.874023 -0.456799 - 7 1 0 0.385107 -1.102846 1.070070 - 8 1 0 -1.112673 1.456336 0.263402 - 9 1 0 -1.667250 0.238007 1.424239 - 10 1 0 -0.244703 1.227639 1.784868 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.490590 0.000000 - 3 C 2.539030 1.546318 0.000000 - 4 H 1.084362 2.243072 2.994970 0.000000 - 5 H 1.082829 2.256626 3.271649 1.854221 0.000000 - 6 H 2.130499 1.094480 2.165866 3.106003 2.455275 - 7 H 2.130213 1.098919 2.154569 2.561746 3.025798 - 8 H 2.821596 2.190038 1.092983 3.367103 3.249804 - 9 H 3.478820 2.188359 1.094142 3.977382 4.197375 - 10 H 2.804839 2.189599 1.093462 2.849451 3.684652 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.756604 0.000000 - 8 H 2.526814 3.073023 0.000000 - 9 H 2.499994 2.476992 1.771843 0.000000 - 10 H 3.079827 2.517689 1.766503 1.770047 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 2.88D-15 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.317579 -0.251128 0.010824 - 2 6 0 0.072244 0.565009 -0.059320 - 3 6 0 -1.221116 -0.276266 0.043521 - 4 1 0 1.579149 -0.922506 -0.799531 - 5 1 0 1.936704 -0.270336 0.898987 - 6 1 0 0.071612 1.318027 0.734940 - 7 1 0 0.041770 1.115833 -1.009733 - 8 1 0 -1.266610 -0.809286 0.996637 - 9 1 0 -2.106518 0.361845 -0.034107 - 10 1 0 -1.268346 -1.019266 -0.757341 - --------------------------------------------------------------------- - Rotational constants (GHZ): 31.6804887 8.7980329 7.8882283 - Leave Link 202 at Sat Jun 26 10:42:40 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 75.6069870054 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 10:42:40 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 3.19D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 10:42:40 2021, MaxMem= 3355443200 cpu: 1.1 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 10:42:40 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7538 S= 0.5019 - Leave Link 401 at Sat Jun 26 10:42:40 2021, MaxMem= 3355443200 cpu: 0.3 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -118.507453027425 - DIIS: error= 8.37D-09 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.507453027425 IErMin= 1 ErrMin= 8.37D-09 - ErrMax= 8.37D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-14 BMatP= 1.62D-14 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.253 Goal= None Shift= 0.000 - Gap= 0.283 Goal= None Shift= 0.000 - RMSDP=9.86D-10 MaxDP=3.01D-08 OVMax= 3.32D-08 - - SCF Done: E(UB3LYP) = -118.507453027 A.U. after 1 cycles - NFock= 1 Conv=0.99D-09 -V/T= 2.0052 - = 0.0000 = 0.0000 = 0.5000 = 0.7538 S= 0.5019 - = 0.00000000000 - KE= 1.178998440345D+02 PE=-4.251612892072D+02 EE= 1.131470051398D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7538, after 0.7500 - Leave Link 502 at Sat Jun 26 10:42:41 2021, MaxMem= 3355443200 cpu: 7.2 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 10:42:41 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l801.exe) - DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 - Range of M.O.s used for correlation: 1 96 - NBasis= 96 NAE= 13 NBE= 12 NFC= 0 NFV= 0 - NROrb= 96 NOA= 13 NOB= 12 NVA= 83 NVB= 84 - - **** Warning!!: The largest alpha MO coefficient is 0.10539456D+02 - - - **** Warning!!: The largest beta MO coefficient is 0.10652236D+02 - - Leave Link 801 at Sat Jun 26 10:42:41 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l1101.exe) - Using compressed storage, NAtomX= 10. - Will process 11 centers per pass. - Leave Link 1101 at Sat Jun 26 10:42:41 2021, MaxMem= 3355443200 cpu: 3.9 - (Enter /Local/ce_dana/g09/l1102.exe) - Symmetrizing basis deriv contribution to polar: - IMax=3 JMax=2 DiffMx= 0.00D+00 - Leave Link 1102 at Sat Jun 26 10:42:41 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l1110.exe) - Forming Gx(P) for the SCF density, NAtomX= 10. - Integral derivatives from FoFJK, PRISM(SPDF). - Do as many integral derivatives as possible in FoFJK. - G2DrvN: MDV= 3355443016. - G2DrvN: will do 11 centers at a time, making 1 passes. - Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-12. - FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 3107 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - End of G2Drv F.D. properties file 721 does not exist. - End of G2Drv F.D. properties file 722 does not exist. - End of G2Drv F.D. properties file 788 does not exist. - Leave Link 1110 at Sat Jun 26 10:42:53 2021, MaxMem= 3355443200 cpu: 115.6 - (Enter /Local/ce_dana/g09/l1002.exe) - Minotr: UHF open shell wavefunction. - IDoAtm=1111111111 - Direct CPHF calculation. - Differentiating once with respect to electric field. - with respect to dipole field. - Differentiating once with respect to nuclear coordinates. - Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. - Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. - NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. - MDV= 3355442904 using IRadAn= 1. - Generate precomputed XC quadrature information. - Keep R1 and R2 ints in memory in canonical form, NReq=22605689. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Solving linear equations simultaneously, MaxMat= 0. - There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. - 30 vectors produced by pass 0 Test12= 6.32D-15 3.03D-09 XBig12= 4.68D+01 2.33D+00. - AX will form 30 AO Fock derivatives at one time. - 30 vectors produced by pass 1 Test12= 6.32D-15 3.03D-09 XBig12= 1.55D+00 3.65D-01. - 30 vectors produced by pass 2 Test12= 6.32D-15 3.03D-09 XBig12= 3.26D-02 4.43D-02. - 30 vectors produced by pass 3 Test12= 6.32D-15 3.03D-09 XBig12= 2.67D-04 3.02D-03. - 30 vectors produced by pass 4 Test12= 6.32D-15 3.03D-09 XBig12= 1.51D-06 1.59D-04. - 29 vectors produced by pass 5 Test12= 6.32D-15 3.03D-09 XBig12= 7.01D-09 8.74D-06. - 8 vectors produced by pass 6 Test12= 6.32D-15 3.03D-09 XBig12= 1.66D-11 8.51D-07. - 3 vectors produced by pass 7 Test12= 6.32D-15 3.03D-09 XBig12= 4.31D-14 2.62D-08. - InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 - Solved reduced A of dimension 190 with 33 vectors. - FullF1: Do perturbations 1 to 3. - Isotropic polarizability for W= 0.000000 35.47 Bohr**3. - End of Minotr F.D. properties file 721 does not exist. - End of Minotr F.D. properties file 722 does not exist. - End of Minotr F.D. properties file 788 does not exist. - Leave Link 1002 at Sat Jun 26 10:43:09 2021, MaxMem= 3355443200 cpu: 154.1 - (Enter /Local/ce_dana/g09/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -10.17174 -10.17127 -10.16158 -0.78482 -0.67778 - Alpha occ. eigenvalues -- -0.58397 -0.46713 -0.43486 -0.40082 -0.38080 - Alpha occ. eigenvalues -- -0.35529 -0.33826 -0.20485 - Alpha virt. eigenvalues -- 0.04846 0.08218 0.08427 0.09218 0.12346 - Alpha virt. eigenvalues -- 0.13358 0.14852 0.20144 0.25171 0.29270 - Alpha virt. eigenvalues -- 0.30379 0.32451 0.33570 0.36918 0.40879 - Alpha virt. eigenvalues -- 0.46110 0.53668 0.55967 0.57436 0.57892 - Alpha virt. eigenvalues -- 0.58708 0.59569 0.60990 0.61935 0.63483 - Alpha virt. eigenvalues -- 0.69696 0.84506 0.89167 0.96095 1.06978 - Alpha virt. eigenvalues -- 1.11396 1.23744 1.26297 1.40328 1.40563 - Alpha virt. eigenvalues -- 1.44578 1.46686 1.47037 1.50140 1.51707 - Alpha virt. eigenvalues -- 1.53292 1.59969 1.65124 1.69417 1.69995 - Alpha virt. eigenvalues -- 1.72333 1.78050 1.79386 1.90693 1.94761 - Alpha virt. eigenvalues -- 2.01448 2.05694 2.09401 2.11816 2.18042 - Alpha virt. eigenvalues -- 2.25895 2.29232 2.38019 2.39266 2.45831 - Alpha virt. eigenvalues -- 2.47656 2.50688 2.52413 2.54785 2.55880 - Alpha virt. eigenvalues -- 2.59710 2.61953 2.67917 2.70885 2.71617 - Alpha virt. eigenvalues -- 2.79935 2.83418 3.02382 3.27169 3.72538 - Alpha virt. eigenvalues -- 3.79089 3.79849 3.82027 4.11569 4.22247 - Alpha virt. eigenvalues -- 23.83114 23.85220 23.93563 - Beta occ. eigenvalues -- -10.17253 -10.16014 -10.15717 -0.77469 -0.65964 - Beta occ. eigenvalues -- -0.56995 -0.46266 -0.42901 -0.39508 -0.37059 - Beta occ. eigenvalues -- -0.35008 -0.33580 - Beta virt. eigenvalues -- -0.05323 0.05155 0.08503 0.08916 0.09365 - Beta virt. eigenvalues -- 0.12536 0.13440 0.15043 0.20674 0.25787 - Beta virt. eigenvalues -- 0.29786 0.30585 0.32599 0.33981 0.37919 - Beta virt. eigenvalues -- 0.43438 0.50387 0.54545 0.56474 0.57748 - Beta virt. eigenvalues -- 0.58002 0.59214 0.59901 0.61285 0.62520 - Beta virt. eigenvalues -- 0.64256 0.71115 0.85792 0.89408 0.96891 - Beta virt. eigenvalues -- 1.09172 1.12324 1.24250 1.27236 1.41016 - Beta virt. eigenvalues -- 1.41472 1.44878 1.47045 1.47237 1.50215 - Beta virt. eigenvalues -- 1.52032 1.56230 1.60706 1.65316 1.69892 - Beta virt. eigenvalues -- 1.71448 1.73155 1.78625 1.80279 1.91947 - Beta virt. eigenvalues -- 1.96906 2.02060 2.05748 2.09796 2.12918 - Beta virt. eigenvalues -- 2.18715 2.26294 2.29545 2.38190 2.39514 - Beta virt. eigenvalues -- 2.46078 2.47980 2.50845 2.52671 2.55872 - Beta virt. eigenvalues -- 2.56819 2.60068 2.62574 2.68389 2.71871 - Beta virt. eigenvalues -- 2.72920 2.81237 2.86521 3.02842 3.27665 - Beta virt. eigenvalues -- 3.74566 3.79207 3.80023 3.82165 4.12413 - Beta virt. eigenvalues -- 4.23065 23.84186 23.85587 23.93803 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 C 5.228761 0.362941 -0.080727 0.403046 0.405103 -0.038684 - 2 C 0.362941 4.874923 0.360633 -0.039705 -0.035970 0.409158 - 3 C -0.080727 0.360633 4.900441 -0.000583 0.003254 -0.038589 - 4 H 0.403046 -0.039705 -0.000583 0.561221 -0.037665 0.007562 - 5 H 0.405103 -0.035970 0.003254 -0.037665 0.553531 -0.010835 - 6 H -0.038684 0.409158 -0.038589 0.007562 -0.010835 0.598715 - 7 H -0.044347 0.407695 -0.045002 -0.006803 0.006494 -0.037014 - 8 H 0.000965 -0.037086 0.398940 -0.000655 0.001584 -0.007459 - 9 H 0.009433 -0.031085 0.392652 -0.000237 -0.000371 -0.004859 - 10 H -0.003289 -0.036502 0.402027 0.003714 -0.000417 0.008918 - 7 8 9 10 - 1 C -0.044347 0.000965 0.009433 -0.003289 - 2 C 0.407695 -0.037086 -0.031085 -0.036502 - 3 C -0.045002 0.398940 0.392652 0.402027 - 4 H -0.006803 -0.000655 -0.000237 0.003714 - 5 H 0.006494 0.001584 -0.000371 -0.000417 - 6 H -0.037014 -0.007459 -0.004859 0.008918 - 7 H 0.603484 0.009657 -0.004431 -0.006899 - 8 H 0.009657 0.587823 -0.028078 -0.032029 - 9 H -0.004431 -0.028078 0.591607 -0.028944 - 10 H -0.006899 -0.032029 -0.028944 0.588468 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 C 1.177665 -0.053386 -0.040013 0.003392 0.003482 -0.002096 - 2 C -0.053386 -0.052950 0.020876 -0.001903 -0.002063 0.003168 - 3 C -0.040013 0.020876 0.105716 0.000390 -0.000367 -0.002974 - 4 H 0.003392 -0.001903 0.000390 -0.053928 0.003859 -0.000369 - 5 H 0.003482 -0.002063 -0.000367 0.003859 -0.054879 0.001027 - 6 H -0.002096 0.003168 -0.002974 -0.000369 0.001027 0.002328 - 7 H -0.015240 0.010605 -0.017115 0.000642 -0.000138 0.001231 - 8 H 0.008102 -0.001708 -0.009493 0.000115 -0.000033 0.000354 - 9 H 0.002941 -0.001405 -0.014573 -0.000011 0.000030 0.000453 - 10 H 0.001767 0.000463 -0.002560 -0.000169 0.000084 0.000012 - 7 8 9 10 - 1 C -0.015240 0.008102 0.002941 0.001767 - 2 C 0.010605 -0.001708 -0.001405 0.000463 - 3 C -0.017115 -0.009493 -0.014573 -0.002560 - 4 H 0.000642 0.000115 -0.000011 -0.000169 - 5 H -0.000138 -0.000033 0.000030 0.000084 - 6 H 0.001231 0.000354 0.000453 0.000012 - 7 H 0.044770 0.001018 0.003528 0.000690 - 8 H 0.001018 0.000788 0.003365 0.001076 - 9 H 0.003528 0.003365 0.016718 0.000963 - 10 H 0.000690 0.001076 0.000963 -0.002265 - Mulliken charges and spin densities: - 1 2 - 1 C -0.243203 1.086615 - 2 C -0.235003 -0.078303 - 3 C -0.293047 0.039888 - 4 H 0.110104 -0.047983 - 5 H 0.115292 -0.048999 - 6 H 0.113087 0.003136 - 7 H 0.117166 0.029990 - 8 H 0.106337 0.003585 - 9 H 0.104313 0.012010 - 10 H 0.104953 0.000061 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 C -0.017806 0.989633 - 2 C -0.004750 -0.045177 - 3 C 0.022556 0.055544 - APT charges: - 1 - 1 C -0.049354 - 2 C 0.104402 - 3 C 0.100426 - 4 H 0.006319 - 5 H 0.015521 - 6 H -0.042067 - 7 H -0.042918 - 8 H -0.026531 - 9 H -0.038871 - 10 H -0.026925 - Sum of APT charges = 0.00000 - APT charges with hydrogens summed into heavy atoms: - 1 - 1 C -0.027515 - 2 C 0.019416 - 3 C 0.008099 - Electronic spatial extent (au): = 213.1904 - Charge= 0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -0.2090 Y= 0.0775 Z= 0.0159 Tot= 0.2235 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -21.9031 YY= -21.5024 ZZ= -20.5357 - XY= -0.5747 XZ= 0.3854 YZ= 0.4606 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= -0.5894 YY= -0.1887 ZZ= 0.7780 - XY= -0.5747 XZ= 0.3854 YZ= 0.4606 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= -1.4759 YYY= 0.7508 ZZZ= 0.1547 XYY= -0.6134 - XXY= -0.4659 XXZ= 1.1046 XZZ= 0.6744 YZZ= -0.1772 - YYZ= -0.5294 XYZ= 0.6267 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -197.6698 YYYY= -66.8747 ZZZZ= -43.1327 XXXY= -4.6835 - XXXZ= 3.5374 YYYX= -0.1406 YYYZ= 1.5216 ZZZX= 0.5745 - ZZZY= 0.2400 XXYY= -43.4922 XXZZ= -38.3369 YYZZ= -16.6565 - XXYZ= 0.8401 YYXZ= -0.5798 ZZXY= -0.0737 - N-N= 7.560698700544D+01 E-N=-4.251612879361D+02 KE= 1.178998440345D+02 - Exact polarizability: 40.418 -1.809 33.064 0.840 0.829 32.925 - Approx polarizability: 48.148 -2.732 43.449 1.230 1.207 44.776 - Isotropic Fermi Contact Couplings - Atom a.u. MegaHertz Gauss 10(-4) cm-1 - 1 C(13) 0.06840 76.89214 27.43703 25.64846 - 2 C(13) -0.02873 -32.30173 -11.52606 -10.77470 - 3 C(13) 0.07165 80.54577 28.74073 26.86718 - 4 H(1) -0.01366 -61.05172 -21.78477 -20.36466 - 5 H(1) -0.01400 -62.57713 -22.32908 -20.87348 - 6 H(1) 0.00156 6.97014 2.48712 2.32499 - 7 H(1) 0.01583 70.74527 25.24367 23.59808 - 8 H(1) -0.00088 -3.93297 -1.40338 -1.31190 - 9 H(1) 0.00272 12.13636 4.33055 4.04825 - 10 H(1) -0.00073 -3.26275 -1.16423 -1.08834 - -------------------------------------------------------- - Center ---- Spin Dipole Couplings ---- - 3XX-RR 3YY-RR 3ZZ-RR - -------------------------------------------------------- - 1 Atom -0.059591 0.359194 -0.299603 - 2 Atom 0.013494 0.001022 -0.014516 - 3 Atom 0.060836 -0.023593 -0.037243 - 4 Atom -0.043768 0.021169 0.022599 - 5 Atom -0.003545 -0.034854 0.038399 - 6 Atom 0.001528 0.004486 -0.006014 - 7 Atom 0.003618 -0.000239 -0.003379 - 8 Atom 0.007832 -0.005407 -0.002425 - 9 Atom 0.008548 -0.002359 -0.006190 - 10 Atom 0.006578 -0.002369 -0.004209 - -------------------------------------------------------- - XY XZ YZ - -------------------------------------------------------- - 1 Atom 0.699182 -0.377855 -0.506157 - 2 Atom -0.005083 -0.004044 -0.007551 - 3 Atom 0.035850 -0.000670 -0.000244 - 4 Atom 0.007428 -0.041854 0.048185 - 5 Atom 0.028748 0.054383 -0.022225 - 6 Atom -0.011206 -0.006156 0.005458 - 7 Atom -0.010911 0.007252 -0.007096 - 8 Atom 0.003931 -0.007830 -0.005746 - 9 Atom -0.003855 0.000395 -0.000639 - 10 Atom 0.005878 0.006941 0.005486 - -------------------------------------------------------- - - - --------------------------------------------------------------------------------- - Anisotropic Spin Dipole Couplings in Principal Axis System - --------------------------------------------------------------------------------- - - Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes - - Baa -0.5802 -77.852 -27.780 -25.969 0.8259 -0.5515 0.1173 - 1 C(13) Bbb -0.5739 -77.018 -27.482 -25.691 0.1335 0.3934 0.9096 - Bcc 1.1541 154.871 55.262 51.659 0.5478 0.7356 -0.3985 - - Baa -0.0186 -2.495 -0.890 -0.832 0.1760 0.3930 0.9025 - 2 C(13) Bbb 0.0032 0.433 0.154 0.144 0.2601 0.8657 -0.4277 - Bcc 0.0154 2.062 0.736 0.688 0.9494 -0.3100 -0.0501 - - Baa -0.0372 -4.998 -1.783 -1.667 0.0075 -0.0017 1.0000 - 3 C(13) Bbb -0.0368 -4.933 -1.760 -1.646 -0.3448 0.9387 0.0042 - Bcc 0.0740 9.931 3.544 3.313 0.9387 0.3448 -0.0064 - - Baa -0.0735 -39.198 -13.987 -13.075 0.7982 -0.3219 0.5092 - 4 H(1) Bbb -0.0022 -1.189 -0.424 -0.397 0.5600 0.7081 -0.4301 - Bcc 0.0757 40.387 14.411 13.472 -0.2221 0.6285 0.7454 - - Baa -0.0743 -39.628 -14.140 -13.219 -0.6012 0.6774 0.4238 - 5 H(1) Bbb -0.0015 -0.792 -0.283 -0.264 0.5697 0.7353 -0.3671 - Bcc 0.0758 40.420 14.423 13.483 0.5603 -0.0207 0.8280 - - Baa -0.0096 -5.127 -1.829 -1.710 0.6193 0.1982 0.7597 - 6 H(1) Bbb -0.0076 -4.043 -1.443 -1.349 0.4661 0.6858 -0.5589 - Bcc 0.0172 9.170 3.272 3.059 -0.6318 0.7002 0.3324 - - Baa -0.0097 -5.189 -1.852 -1.731 0.4462 0.8053 0.3904 - 7 H(1) Bbb -0.0079 -4.224 -1.507 -1.409 -0.5792 -0.0727 0.8119 - Bcc 0.0176 9.414 3.359 3.140 0.6822 -0.5884 0.4340 - - Baa -0.0101 -5.384 -1.921 -1.796 0.1402 0.7183 0.6815 - 8 H(1) Bbb -0.0040 -2.128 -0.759 -0.710 -0.5653 0.6231 -0.5405 - Bcc 0.0141 7.513 2.681 2.506 0.8129 0.3095 -0.4934 - - Baa -0.0063 -3.360 -1.199 -1.121 0.0205 0.1796 0.9835 - 9 H(1) Bbb -0.0035 -1.865 -0.665 -0.622 0.3053 0.9356 -0.1773 - Bcc 0.0098 5.225 1.865 1.743 0.9520 -0.3039 0.0357 - - Baa -0.0091 -4.862 -1.735 -1.622 -0.1700 -0.5284 0.8318 - 10 H(1) Bbb -0.0046 -2.454 -0.876 -0.819 -0.5946 0.7281 0.3410 - Bcc 0.0137 7.317 2.611 2.441 0.7858 0.4366 0.4380 - - - --------------------------------------------------------------------------------- - - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Sat Jun 26 10:43:09 2021, MaxMem= 3355443200 cpu: 2.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral second derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 10:43:10 2021, MaxMem= 3355443200 cpu: 4.5 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 10:43:10 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral second derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 100127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 10:43:20 2021, MaxMem= 3355443200 cpu: 101.7 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-8.22165245D-02 3.05057555D-02 6.27141729D-03 - Polarizability= 4.04178621D+01-1.80878835D+00 3.30638195D+01 - 8.40149942D-01 8.29064733D-01 3.29251931D+01 - Full mass-weighted force constant matrix: - Low frequencies --- -76.0224 -6.7895 -2.0809 -0.0006 -0.0004 0.0001 - Low frequencies --- 5.2627 250.0394 344.7950 - ****** 1 imaginary frequencies (negative Signs) ****** - Diagonal vibrational polarizability: - 6.6400608 9.8849935 1.4285476 - Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering - activities (A**4/AMU), depolarization ratios for plane and unpolarized - incident light, reduced masses (AMU), force constants (mDyne/A), - and normal coordinates: - 1 2 3 - A A A - Frequencies -- -76.0219 250.0393 344.7950 - Red. masses -- 1.0549 1.0811 1.6826 - Frc consts -- 0.0036 0.0398 0.1179 - IR Inten -- 2.3141 0.0862 7.0607 - Atom AN X Y Z X Y Z X Y Z - 1 6 0.01 0.01 0.00 0.00 0.01 0.05 -0.13 -0.03 -0.01 - 2 6 0.00 0.00 -0.05 -0.00 -0.00 -0.06 -0.00 0.15 -0.01 - 3 6 0.00 -0.00 0.04 0.00 0.00 0.01 0.14 -0.05 -0.00 - 4 1 0.33 0.40 -0.22 0.03 -0.10 0.14 -0.51 -0.38 0.15 - 5 1 -0.46 -0.57 0.32 -0.06 0.08 0.09 -0.28 -0.35 0.09 - 6 1 -0.00 0.04 -0.08 -0.01 0.06 -0.12 0.01 0.12 0.01 - 7 1 -0.01 -0.07 -0.08 0.00 -0.08 -0.11 -0.01 0.14 -0.01 - 8 1 0.04 0.04 0.07 0.30 -0.40 -0.20 0.28 -0.06 -0.00 - 9 1 0.00 -0.00 0.05 0.00 0.07 0.57 -0.02 -0.27 0.00 - 10 1 -0.03 -0.04 0.08 -0.30 0.34 -0.29 0.33 -0.07 0.01 - 4 5 6 - A A A - Frequencies -- 517.2327 747.0142 890.6874 - Red. masses -- 1.6945 1.0840 1.8953 - Frc consts -- 0.2671 0.3564 0.8859 - IR Inten -- 45.0418 2.5818 0.3819 - Atom AN X Y Z X Y Z X Y Z - 1 6 0.16 0.15 -0.07 0.01 0.02 0.01 0.12 -0.04 0.05 - 2 6 0.00 -0.06 0.03 0.01 0.01 0.08 0.05 0.14 -0.03 - 3 6 -0.07 -0.01 -0.00 -0.01 -0.01 0.02 -0.18 -0.06 -0.03 - 4 1 -0.35 -0.56 0.34 -0.26 0.13 -0.17 -0.16 0.03 -0.11 - 5 1 -0.28 -0.37 0.23 0.21 -0.22 -0.13 0.35 -0.28 -0.11 - 6 1 -0.01 -0.08 0.04 0.00 0.42 -0.32 -0.09 0.10 0.01 - 7 1 -0.08 -0.02 0.06 -0.02 -0.49 -0.22 0.35 0.18 -0.02 - 8 1 -0.22 0.01 0.00 -0.23 -0.20 -0.11 0.25 0.06 0.06 - 9 1 0.03 0.13 -0.05 0.01 0.00 -0.12 -0.41 -0.35 0.18 - 10 1 -0.16 0.01 -0.01 0.18 0.16 -0.16 -0.17 -0.24 0.14 - 7 8 9 - A A A - Frequencies -- 899.9248 1026.0568 1090.6259 - Red. masses -- 1.2509 2.3469 1.9256 - Frc consts -- 0.5969 1.4558 1.3495 - IR Inten -- 1.0465 1.4961 0.6540 - Atom AN X Y Z X Y Z X Y Z - 1 6 0.04 -0.06 -0.05 -0.11 0.03 0.01 -0.14 0.13 -0.03 - 2 6 0.01 0.07 0.00 0.22 0.12 -0.04 0.15 -0.13 0.05 - 3 6 -0.08 0.01 0.05 -0.06 -0.20 0.04 -0.07 0.04 -0.03 - 4 1 0.40 -0.18 0.17 -0.07 0.09 -0.02 -0.15 0.10 -0.01 - 5 1 -0.20 0.22 0.13 -0.11 0.14 0.00 -0.25 0.19 0.03 - 6 1 0.39 0.09 -0.01 0.19 0.01 0.05 0.42 -0.08 -0.01 - 7 1 -0.20 0.05 0.00 -0.09 0.16 -0.01 0.54 -0.21 -0.01 - 8 1 -0.17 -0.26 -0.10 -0.55 -0.12 0.05 0.29 0.01 -0.02 - 9 1 -0.26 -0.27 -0.14 0.34 0.36 -0.09 -0.28 -0.25 0.08 - 10 1 0.38 0.15 -0.11 -0.43 -0.05 -0.07 0.15 -0.10 0.08 - 10 11 12 - A A A - Frequencies -- 1191.4959 1298.2796 1336.2570 - Red. masses -- 1.6765 1.1565 1.3041 - Frc consts -- 1.4023 1.1485 1.3720 - IR Inten -- 0.5267 0.4741 0.7120 - Atom AN X Y Z X Y Z X Y Z - 1 6 0.00 -0.05 -0.10 0.00 -0.01 -0.05 -0.01 -0.02 -0.03 - 2 6 -0.01 0.07 0.17 -0.06 0.02 -0.01 0.14 -0.01 0.00 - 3 6 0.01 -0.04 -0.11 0.02 -0.02 0.08 -0.04 0.05 0.03 - 4 1 0.35 -0.18 0.12 0.12 -0.08 0.04 -0.01 -0.02 -0.03 - 5 1 -0.26 0.23 0.10 -0.09 0.08 0.02 -0.15 0.15 0.06 - 6 1 -0.10 0.39 -0.14 -0.32 0.02 -0.01 -0.87 -0.08 0.07 - 7 1 0.05 -0.32 -0.06 0.85 0.07 -0.01 -0.25 -0.10 -0.03 - 8 1 0.17 0.27 0.08 -0.24 -0.13 0.00 0.08 -0.11 -0.05 - 9 1 0.08 0.09 0.21 0.07 0.03 -0.11 -0.12 -0.07 -0.04 - 10 1 -0.34 -0.24 0.11 0.03 0.15 -0.08 0.18 0.03 0.03 - 13 14 15 - A A A - Frequencies -- 1400.2097 1465.0503 1485.6385 - Red. masses -- 1.1976 1.1563 1.0791 - Frc consts -- 1.3834 1.4622 1.4033 - IR Inten -- 0.9181 1.1506 0.9413 - Atom AN X Y Z X Y Z X Y Z - 1 6 0.01 -0.01 0.00 -0.09 0.06 -0.01 0.03 -0.01 0.00 - 2 6 0.01 -0.01 0.00 0.03 0.02 -0.00 -0.02 0.07 -0.01 - 3 6 0.11 0.07 -0.01 0.02 0.02 -0.00 0.02 -0.02 0.00 - 4 1 -0.10 0.05 -0.07 0.51 -0.19 0.38 -0.12 0.04 -0.08 - 5 1 -0.07 0.08 0.05 0.36 -0.44 -0.32 -0.07 0.10 0.07 - 6 1 0.01 0.01 -0.02 -0.07 -0.15 0.14 0.06 -0.42 0.43 - 7 1 -0.04 0.01 0.01 -0.02 -0.18 -0.10 0.01 -0.49 -0.31 - 8 1 -0.49 -0.19 -0.16 -0.08 -0.04 -0.04 -0.03 0.28 0.16 - 9 1 -0.31 -0.47 0.06 -0.06 -0.08 0.03 -0.09 -0.15 -0.02 - 10 1 -0.50 -0.15 0.21 -0.05 -0.03 0.05 -0.08 0.24 -0.23 - 16 17 18 - A A A - Frequencies -- 1496.1332 1506.7753 2983.9769 - Red. masses -- 1.0409 1.0817 1.0678 - Frc consts -- 1.3728 1.4470 5.6019 - IR Inten -- 6.6412 4.4588 32.4601 - Atom AN X Y Z X Y Z X Y Z - 1 6 -0.00 0.00 -0.00 -0.02 0.01 -0.00 0.00 -0.00 -0.00 - 2 6 0.00 -0.00 0.02 0.03 -0.05 0.01 0.00 -0.05 0.05 - 3 6 -0.00 0.01 0.05 0.02 -0.04 0.00 -0.00 0.00 -0.00 - 4 1 0.03 -0.01 0.02 0.07 -0.02 0.05 0.00 0.01 0.00 - 5 1 0.01 -0.02 -0.01 0.04 -0.06 -0.04 0.00 -0.01 0.01 - 6 1 0.03 0.05 -0.03 -0.09 0.21 -0.23 -0.00 0.17 0.20 - 7 1 -0.03 -0.00 0.02 -0.07 0.25 0.17 -0.03 0.47 -0.84 - 8 1 0.47 -0.15 -0.04 -0.10 0.49 0.28 -0.00 -0.03 0.05 - 9 1 0.00 -0.08 -0.70 -0.19 -0.29 0.05 0.04 -0.04 0.00 - 10 1 -0.47 0.13 -0.07 -0.08 0.41 -0.39 -0.00 0.01 0.01 - 19 20 21 - A A A - Frequencies -- 3021.2114 3046.4562 3086.2452 - Red. masses -- 1.0339 1.0927 1.1015 - Frc consts -- 5.5603 5.9748 6.1817 - IR Inten -- 34.1424 15.4069 43.4722 - Atom AN X Y Z X Y Z X Y Z - 1 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 - 2 6 0.00 0.00 -0.00 0.00 -0.04 -0.07 -0.00 0.01 0.01 - 3 6 -0.04 -0.02 0.00 -0.01 0.01 0.02 -0.05 0.08 0.00 - 4 1 0.00 -0.01 -0.01 0.01 -0.03 -0.03 -0.00 0.01 0.02 - 5 1 0.00 0.00 0.01 -0.02 0.00 -0.03 -0.00 -0.00 -0.00 - 6 1 -0.00 -0.01 -0.01 -0.00 0.64 0.68 -0.00 -0.10 -0.11 - 7 1 -0.00 -0.01 0.01 0.01 -0.13 0.19 -0.00 -0.01 0.02 - 8 1 0.01 0.25 -0.47 0.00 0.06 -0.11 -0.02 -0.16 0.32 - 9 1 0.50 -0.38 0.05 0.07 -0.05 0.01 0.61 -0.44 0.06 - 10 1 0.01 0.38 0.41 -0.01 -0.14 -0.15 -0.03 -0.34 -0.40 - 22 23 24 - A A A - Frequencies -- 3094.1062 3131.1660 3232.9349 - Red. masses -- 1.1031 1.0510 1.1182 - Frc consts -- 6.2223 6.0711 6.8860 - IR Inten -- 45.2687 17.0572 18.2306 - Atom AN X Y Z X Y Z X Y Z - 1 6 -0.00 -0.00 -0.00 0.05 -0.04 -0.00 0.02 0.03 0.09 - 2 6 0.00 0.01 0.02 -0.00 0.00 -0.00 -0.00 0.00 0.01 - 3 6 0.01 -0.00 0.09 -0.00 -0.00 0.00 -0.00 0.00 0.00 - 4 1 -0.00 0.01 0.01 -0.17 0.46 0.57 0.16 -0.40 -0.48 - 5 1 0.01 -0.00 0.01 -0.36 -0.00 -0.54 -0.44 0.01 -0.62 - 6 1 -0.00 -0.13 -0.14 0.00 0.00 0.01 0.00 -0.04 -0.04 - 7 1 -0.00 0.06 -0.10 0.00 0.00 -0.00 -0.00 0.01 -0.02 - 8 1 0.02 0.37 -0.66 0.00 0.01 -0.01 0.00 0.00 -0.00 - 9 1 -0.08 0.06 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 - 10 1 -0.02 -0.42 -0.43 0.00 0.01 0.01 -0.00 -0.01 -0.01 - - ------------------- - - Thermochemistry - - ------------------- - Temperature 298.150 Kelvin. Pressure 1.00000 Atm. - Atom 1 has atomic number 6 and mass 12.00000 - Atom 2 has atomic number 6 and mass 12.00000 - Atom 3 has atomic number 6 and mass 12.00000 - Atom 4 has atomic number 1 and mass 1.00783 - Atom 5 has atomic number 1 and mass 1.00783 - Atom 6 has atomic number 1 and mass 1.00783 - Atom 7 has atomic number 1 and mass 1.00783 - Atom 8 has atomic number 1 and mass 1.00783 - Atom 9 has atomic number 1 and mass 1.00783 - Atom 10 has atomic number 1 and mass 1.00783 - Molecular mass: 43.05478 amu. - Principal axes and moments of inertia in atomic units: - 1 2 3 - Eigenvalues -- 56.96696 205.13008 228.78917 - X 0.99996 -0.00692 0.00507 - Y 0.00669 0.99905 0.04315 - Z -0.00537 -0.04312 0.99906 - This molecule is an asymmetric top. - Rotational symmetry number 1. - Rotational temperatures (Kelvin) 1.52042 0.42224 0.37857 - Rotational constants (GHZ): 31.68049 8.79803 7.88823 - 1 imaginary frequencies ignored. - Zero-point vibrational energy 230534.2 (Joules/Mol) - 55.09900 (Kcal/Mol) - Warning -- explicit consideration of 3 degrees of freedom as - vibrations may cause significant error - Vibrational temperatures: 359.75 496.08 744.18 1074.79 1281.50 - (Kelvin) 1294.79 1476.26 1569.17 1714.29 1867.93 - 1922.57 2014.59 2107.88 2137.50 2152.60 - 2167.91 4293.27 4346.84 4383.17 4440.41 - 4451.72 4505.04 4651.47 - - Zero-point correction= 0.087806 (Hartree/Particle) - Thermal correction to Energy= 0.092034 - Thermal correction to Enthalpy= 0.092978 - Thermal correction to Gibbs Free Energy= 0.061868 - Sum of electronic and zero-point Energies= -118.419647 - Sum of electronic and thermal Energies= -118.415419 - Sum of electronic and thermal Enthalpies= -118.414475 - Sum of electronic and thermal Free Energies= -118.445585 - - E (Thermal) CV S - KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin - Total 57.752 13.825 65.477 - Electronic 0.000 0.000 1.377 - Translational 0.889 2.981 37.206 - Rotational 0.889 2.981 22.507 - Vibrational 55.975 7.863 4.387 - Vibration 1 0.663 1.763 1.730 - Vibration 2 0.723 1.586 1.190 - Vibration 3 0.872 1.212 0.616 - Q Log10(Q) Ln(Q) - Total Bot 0.348929D-28 -28.457263 -65.525270 - Total V=0 0.852191D+12 11.930537 27.471077 - Vib (Bot) 0.848847D-40 -40.071171 -92.267281 - Vib (Bot) 1 0.780550D+00 -0.107599 -0.247757 - Vib (Bot) 2 0.536898D+00 -0.270109 -0.621948 - Vib (Bot) 3 0.312863D+00 -0.504646 -1.161989 - Vib (V=0) 0.207314D+01 0.316630 0.729067 - Vib (V=0) 1 0.142696D+01 0.154412 0.355547 - Vib (V=0) 2 0.123366D+01 0.091196 0.209986 - Vib (V=0) 3 0.108982D+01 0.037353 0.086009 - Electronic 0.200000D+01 0.301030 0.693147 - Translational 0.111042D+08 7.045487 16.222834 - Rotational 0.185093D+05 4.267390 9.826029 - - TS0 - IR Spectrum - - 3 333 332 1111 1 11 1 1 1 - 2 100 009 5444 4 32 1 0 0 98 7 5 3 2 - 3 398 428 0986 0 39 9 9 2 09 4 1 4 5 - 3 146 614 7665 0 68 1 1 6 01 7 7 5 0 - - X XXX XXX XXXX X XX X X X XX X X X X - X XXX XXX XX X X - X XXX XXX X X X - X XXX XXX X - X XXX XXX X - X XXX XXX X - X XXX XXX X - X XXX XX X - XX XX X - XX XX X - XX XX X - XX XX X - XX XX X - XX XX X - XX X X - XX X - XX X - XX X - XX X - X X - - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000000005 0.000000071 0.000000057 - 2 6 0.000000023 0.000000063 -0.000000066 - 3 6 0.000000017 -0.000000117 0.000000025 - 4 1 -0.000000005 -0.000000002 0.000000110 - 5 1 0.000000051 0.000000239 0.000000041 - 6 1 0.000000012 0.000000123 -0.000000180 - 7 1 -0.000000038 -0.000000090 -0.000000189 - 8 1 0.000000004 0.000000033 0.000000125 - 9 1 -0.000000036 -0.000000134 -0.000000045 - 10 1 -0.000000033 -0.000000187 0.000000122 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000000239 RMS 0.000000098 - Force constants in Cartesian coordinates: - 1 2 3 4 5 - 1 0.451548D+00 - 2 0.190629D+00 0.150577D+00 - 3 0.287289D-01 -0.187677D-02 0.614677D+00 - 4 -0.174855D+00 -0.648977D-01 0.451225D-01 0.470400D+00 - 5 -0.668711D-01 -0.740257D-01 0.246870D-01 0.524681D-01 0.469630D+00 - 6 0.387828D-01 0.207919D-01 -0.107536D+00 0.690859D-01 -0.167782D-01 - 7 -0.238146D-01 0.108519D-01 0.173125D-01 -0.985884D-01 0.423362D-01 - 8 -0.232982D-03 0.116155D-01 0.323734D-02 0.270259D-01 -0.116707D+00 - 9 0.150400D-01 -0.393561D-02 -0.996762D-02 0.154898D-01 -0.329014D-01 - 10 -0.190908D+00 -0.894904D-01 -0.121028D+00 -0.120725D-01 -0.746244D-02 - 11 -0.916150D-01 -0.561510D-01 -0.609755D-01 -0.543289D-02 -0.317205D-02 - 12 -0.122621D+00 -0.594617D-01 -0.158320D+00 0.100399D-01 0.433888D-02 - 13 -0.482403D-01 -0.213139D-01 0.253019D-01 0.279872D-02 -0.389395D-02 - 14 -0.214299D-01 -0.198029D-01 0.339749D-01 -0.170275D-02 0.326955D-02 - 15 0.275341D-01 0.316189D-01 -0.338152D+00 -0.374011D-02 0.504795D-03 - 16 -0.189350D-01 -0.126551D-01 -0.199172D-01 -0.116875D+00 -0.638180D-01 - 17 -0.767741D-02 -0.578146D-02 -0.937168D-02 -0.639358D-01 -0.103855D+00 - 18 0.889430D-02 0.691342D-02 0.103603D-01 -0.970801D-01 -0.821330D-01 - 19 0.296805D-02 -0.163009D-01 0.229768D-01 -0.583446D-01 0.328762D-01 - 20 -0.934602D-03 -0.584855D-02 0.105362D-01 0.379559D-01 -0.156195D+00 - 21 0.397047D-02 0.856525D-02 -0.124019D-01 -0.497886D-01 0.114168D+00 - 22 0.147667D-02 -0.284618D-03 -0.134466D-02 -0.724460D-02 0.128239D-01 - 23 -0.181823D-02 0.865149D-03 0.245985D-03 0.764123D-02 -0.156574D-01 - 24 -0.703218D-03 -0.471917D-03 0.119306D-02 0.550147D-02 -0.109853D-01 - 25 -0.121372D-02 0.307678D-02 0.247390D-02 -0.146950D-01 -0.811160D-02 - 26 0.888078D-03 -0.186761D-02 -0.178062D-02 0.216776D-01 0.865434D-02 - 27 0.159622D-02 -0.239503D-02 -0.426817D-03 0.111079D-01 0.575173D-02 - 28 0.197359D-02 0.384940D-03 0.373237D-03 0.947655D-02 0.965268D-02 - 29 -0.937804D-03 0.420099D-03 0.132320D-02 -0.107996D-01 -0.119417D-01 - 30 -0.122276D-02 0.251581D-03 0.573676D-03 -0.573846D-02 -0.665226D-02 - 6 7 8 9 10 - 6 0.534175D+00 - 7 0.166166D-01 0.515516D+00 - 8 -0.250212D-01 0.510347D-01 0.503954D+00 - 9 -0.864464D-01 0.344183D-01 -0.390292D-01 0.536142D+00 - 10 -0.176096D-01 0.109097D-02 -0.542509D-03 -0.714214D-03 0.199086D+00 - 11 -0.699428D-02 -0.623986D-03 0.320471D-03 0.243750D-03 0.978896D-01 - 12 0.980100D-02 -0.208965D-03 0.496637D-03 0.767118D-03 0.130876D+00 - 13 0.230839D-01 -0.125887D-02 -0.851088D-03 0.639745D-03 0.488366D-02 - 14 0.849483D-02 -0.198443D-04 -0.203534D-02 0.564050D-03 0.632285D-03 - 15 -0.409540D-02 0.310376D-03 0.633527D-03 -0.311598D-03 0.403894D-02 - 16 -0.958924D-01 0.100888D-01 0.105132D-01 0.154657D-01 -0.298391D-02 - 17 -0.805637D-01 -0.104208D-01 -0.123333D-01 -0.182780D-01 -0.176989D-02 - 18 -0.177194D+00 -0.669381D-02 -0.723316D-02 -0.107864D-01 0.287013D-02 - 19 -0.441782D-01 -0.592332D-02 0.161473D-01 -0.131499D-01 0.963841D-03 - 20 0.113660D+00 0.992551D-02 -0.191329D-01 0.149952D-01 -0.230976D-03 - 21 -0.162525D+00 0.536472D-02 -0.117211D-01 0.905922D-02 0.600758D-03 - 22 -0.118277D-01 -0.700923D-01 0.509269D-01 -0.523301D-01 -0.118722D-03 - 23 0.138993D-01 0.512366D-01 -0.165939D+00 0.119481D+00 0.900267D-04 - 24 0.104200D-01 -0.530052D-01 0.119851D+00 -0.166103D+00 0.926516D-05 - 25 0.623609D-02 -0.214146D+00 -0.921497D-01 0.812015D-01 0.215858D-03 - 26 -0.101071D-01 -0.927955D-01 -0.969354D-01 0.459508D-01 0.267221D-03 - 27 -0.583943D-02 0.813168D-01 0.458680D-01 -0.876523D-01 0.268989D-03 - 28 0.157026D-01 -0.112872D+00 -0.618717D-01 -0.960607D-01 -0.157221D-03 - 29 -0.173811D-01 -0.615248D-01 -0.102806D+00 -0.870901D-01 0.616996D-03 - 30 -0.107601D-01 -0.954313D-01 -0.870816D-01 -0.184702D+00 0.687944D-03 - 11 12 13 14 15 - 11 0.537387D-01 - 12 0.641457D-01 0.158179D+00 - 13 0.211419D-02 -0.197885D-01 0.443189D-01 - 14 0.408162D-02 -0.102936D-01 0.228236D-01 0.155733D-01 - 15 0.326900D-02 -0.110013D-01 -0.303086D-01 -0.354082D-01 0.351974D+00 - 16 -0.278640D-02 0.292353D-02 0.123136D-02 0.992436D-03 0.426161D-03 - 17 0.275313D-03 0.118648D-02 0.685513D-03 0.179255D-03 0.357090D-04 - 18 0.838981D-03 0.421054D-04 -0.574741D-03 0.184636D-03 0.125215D-02 - 19 0.510365D-03 -0.784696D-03 -0.295328D-02 -0.155269D-02 0.148753D-02 - 20 0.678680D-03 -0.195814D-03 -0.577386D-03 -0.176249D-02 -0.282559D-03 - 21 -0.680076D-03 0.823861D-03 0.165377D-02 0.214103D-02 0.204963D-03 - 22 0.104570D-03 0.164158D-04 -0.200362D-03 0.301444D-03 0.180471D-03 - 23 0.174818D-05 -0.774463D-04 0.466707D-03 -0.817982D-04 -0.206690D-03 - 24 0.388624D-04 -0.867905D-04 -0.126043D-03 -0.964515D-04 -0.447141D-04 - 25 -0.902597D-04 -0.136670D-03 -0.513559D-03 -0.381992D-04 0.187102D-03 - 26 -0.451570D-05 0.000000D+00 0.525460D-03 0.402108D-03 -0.225106D-03 - 27 0.940221D-04 -0.918105D-04 0.387149D-04 0.287877D-03 0.418358D-04 - 28 -0.702263D-04 -0.315895D-03 -0.662847D-04 -0.637356D-05 -0.115920D-03 - 29 0.231106D-03 -0.139785D-03 0.208073D-04 0.176616D-03 0.606161D-04 - 30 0.196113D-04 -0.112983D-03 0.798189D-04 0.150885D-03 0.132181D-03 - 16 17 18 19 20 - 16 0.132404D+00 - 17 0.689435D-01 0.111447D+00 - 18 0.101076D+00 0.928749D-01 0.191446D+00 - 19 -0.469733D-02 0.116832D-01 -0.114075D-01 0.684803D-01 - 20 -0.310647D-02 0.112282D-01 -0.101769D-01 -0.448326D-01 0.171824D+00 - 21 -0.542476D-02 0.150325D-01 -0.161326D-01 0.427610D-01 -0.126084D+00 - 22 0.773824D-03 -0.826476D-03 0.234108D-03 -0.172680D-02 0.287010D-02 - 23 -0.730565D-03 0.409318D-03 0.134235D-03 0.292515D-02 -0.245236D-02 - 24 -0.510086D-03 0.625149D-03 0.102161D-02 0.261057D-02 -0.274498D-02 - 25 0.891309D-03 0.707224D-04 0.127135D-03 0.375231D-03 -0.104837D-03 - 26 -0.776856D-03 0.979229D-03 0.444544D-03 -0.831681D-03 0.115129D-02 - 27 -0.333947D-03 0.382587D-03 -0.122070D-03 -0.656098D-03 -0.238757D-04 - 28 -0.189780D-02 0.324749D-02 0.255398D-02 0.857827D-03 -0.964679D-03 - 29 0.342425D-02 -0.254842D-02 -0.184758D-02 -0.624287D-03 0.509201D-03 - 30 0.218650D-02 -0.192388D-02 0.112621D-03 0.340473D-03 0.316653D-03 - 21 22 23 24 25 - 21 0.179723D+00 - 22 0.200835D-02 0.733744D-01 - 23 -0.260842D-02 -0.596244D-01 0.180840D+00 - 24 -0.291380D-03 0.559597D-01 -0.129406D+00 0.178213D+00 - 25 -0.757845D-03 0.917817D-02 0.428578D-02 -0.389044D-02 0.232643D+00 - 26 0.684812D-03 -0.178044D-01 -0.955934D-02 0.700430D-02 0.997877D-01 - 27 0.607784D-03 0.180075D-01 0.901731D-02 -0.852944D-02 -0.918327D-01 - 28 -0.387827D-03 -0.542021D-02 -0.447235D-02 -0.584600D-02 -0.127352D-01 - 29 0.501685D-03 0.115130D-01 0.115741D-01 0.161853D-01 -0.672642D-02 - 30 0.931945D-03 -0.109041D-01 -0.104792D-01 -0.157925D-01 0.639195D-02 - 26 27 28 29 30 - 26 0.104277D+00 - 27 -0.485670D-01 0.913512D-01 - 28 -0.109376D-01 -0.195133D-01 0.120840D+00 - 29 -0.709681D-02 -0.104156D-01 0.650378D-01 0.111482D+00 - 30 0.659483D-02 0.106611D-01 0.103610D+00 0.988035D-01 0.198956D+00 - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Force constants in internal coordinates: - 1 2 3 4 5 - 1 0.305486D+00 - 2 0.387629D-02 0.355799D+00 - 3 0.228051D-02 0.109793D-02 0.359011D+00 - 4 0.193478D-01 0.660137D-03 0.303115D-03 0.255545D+00 - 5 0.601034D-02 -0.702281D-03 0.961225D-03 0.642681D-02 0.328758D+00 - 6 0.112637D-01 0.585523D-03 -0.323834D-03 0.730552D-02 0.365893D-02 - 7 -0.833620D-04 0.451591D-04 0.204598D-03 0.563633D-02 0.613793D-03 - 8 0.616526D-03 -0.464770D-04 0.569709D-04 0.500205D-02 0.670911D-03 - 9 0.251892D-03 0.371449D-03 -0.418984D-04 0.585998D-02 -0.103906D-02 - 10 0.720099D-02 0.450799D-02 -0.103044D-01 -0.144721D-02 0.354627D-02 - 11 0.101492D-01 -0.111201D-01 0.316825D-02 0.186986D-02 -0.275478D-02 - 12 -0.172779D-01 0.667453D-02 0.720115D-02 -0.396336D-03 -0.786556D-03 - 13 0.107809D-01 -0.177359D-02 0.703053D-03 0.839444D-02 -0.420958D-02 - 14 0.808049D-02 0.284853D-02 -0.117068D-02 -0.114651D-01 0.240113D-02 - 15 0.883779D-02 -0.224228D-03 0.159603D-02 -0.118313D-01 -0.793531D-03 - 16 -0.126373D-01 -0.923158D-03 0.191816D-03 0.957054D-02 0.184693D-02 - 17 -0.150801D-01 0.513712D-03 -0.147540D-02 0.106100D-01 -0.174436D-02 - 18 -0.123409D-02 -0.417179D-03 0.115564D-03 -0.567001D-02 0.288127D-02 - 19 -0.326007D-02 -0.168480D-03 0.223544D-03 0.161704D-01 -0.118485D-02 - 20 0.431362D-02 0.148619D-03 0.541043D-03 0.139773D-01 -0.699317D-03 - 21 -0.255330D-02 0.818016D-03 -0.321406D-03 0.161092D-01 0.358057D-02 - 22 0.446874D-04 -0.639253D-04 -0.357228D-03 -0.158880D-01 0.247809D-03 - 23 0.175637D-02 -0.283744D-03 -0.548811D-04 -0.168088D-01 -0.911463D-03 - 24 -0.239132D-03 -0.489924D-03 -0.555012D-04 -0.159228D-01 -0.110977D-02 - 25 -0.106916D-02 0.585291D-03 0.367025D-03 -0.208840D-03 -0.260050D-02 - 26 -0.383680D-02 0.253512D-03 0.241285D-03 0.962523D-02 -0.139019D-02 - 27 0.463242D-02 0.128715D-02 0.637266D-03 -0.109963D-01 0.305486D-02 - 28 -0.876971D-03 -0.540431D-03 -0.794883D-03 -0.485231D-03 -0.261618D-02 - 29 -0.364462D-02 -0.872211D-03 -0.920623D-03 0.934884D-02 -0.140587D-02 - 30 0.482460D-02 0.161428D-03 -0.524642D-03 -0.112727D-01 0.303918D-02 - 31 -0.427369D-03 0.101997D-02 -0.856363D-03 0.862911D-04 0.264182D-02 - 32 0.337415D-03 0.926629D-03 -0.798184D-03 0.927172D-04 0.170320D-02 - 33 0.120276D-02 0.947536D-03 -0.722466D-03 -0.885967D-04 0.220427D-02 - 34 -0.896351D-02 -0.746547D-03 0.264544D-04 0.199064D-02 0.108751D-02 - 35 -0.819872D-02 -0.839890D-03 0.846334D-04 0.199707D-02 0.148896D-03 - 36 -0.733338D-02 -0.818983D-03 0.160352D-03 0.181575D-02 0.649967D-03 - 37 0.706266D-02 -0.500913D-04 0.575919D-03 -0.193642D-02 -0.233507D-02 - 38 0.782745D-02 -0.143435D-03 0.634098D-03 -0.192999D-02 -0.327368D-02 - 39 0.869279D-02 -0.122528D-03 0.709816D-03 -0.211131D-02 -0.277261D-02 - 6 7 8 9 10 - 6 0.317294D+00 - 7 -0.825194D-03 0.334492D+00 - 8 0.624652D-03 0.281397D-02 0.331922D+00 - 9 0.591130D-03 0.301579D-02 0.285958D-02 0.333564D+00 - 10 -0.142046D-02 -0.192716D-03 -0.299733D-03 0.822456D-03 0.755856D-01 - 11 0.247810D-02 0.484385D-03 0.325211D-03 -0.287887D-03 -0.408504D-01 - 12 -0.108316D-02 -0.270635D-03 -0.288302D-04 -0.526473D-03 -0.345601D-01 - 13 -0.509259D-02 -0.237674D-02 0.613191D-02 -0.245199D-02 -0.513201D-02 - 14 -0.374452D-03 0.632097D-03 -0.177999D-02 -0.234297D-03 0.866471D-02 - 15 0.255667D-02 -0.306049D-03 -0.152230D-02 0.576352D-03 -0.364281D-02 - 16 -0.186018D-02 0.161249D-04 -0.183336D-02 0.282975D-02 -0.293387D-02 - 17 0.255602D-02 0.281760D-02 -0.207861D-02 0.194396D-04 0.424513D-02 - 18 0.274708D-02 -0.647053D-03 0.761819D-03 -0.617291D-03 -0.107528D-02 - 19 0.390795D-02 -0.329916D-03 -0.543016D-02 -0.559261D-02 0.291088D-03 - 20 -0.939313D-03 -0.530844D-02 -0.179852D-03 -0.546588D-02 -0.544788D-03 - 21 -0.130067D-02 -0.550208D-02 -0.550181D-02 0.273851D-04 0.321975D-03 - 22 -0.114352D-02 0.562126D-02 0.568579D-02 0.189583D-03 0.219661D-03 - 23 -0.985480D-03 0.593374D-02 0.227430D-03 0.583028D-02 -0.238563D-03 - 24 0.374171D-03 0.146769D-03 0.575582D-02 0.559613D-02 -0.513148D-04 - 25 0.333337D-02 0.105340D-02 -0.185225D-03 -0.851927D-03 -0.373554D-03 - 26 -0.296886D-02 -0.137055D-03 0.446138D-03 0.915251D-03 -0.136013D-02 - 27 0.166231D-02 -0.733355D-03 -0.572847D-03 0.367631D-03 0.269843D-03 - 28 0.369433D-02 0.828025D-03 -0.144432D-03 -0.914903D-03 -0.444780D-03 - 29 -0.260790D-02 -0.362428D-03 0.486931D-03 0.852275D-03 -0.143135D-02 - 30 0.202327D-02 -0.958729D-03 -0.532054D-03 0.304655D-03 0.198618D-03 - 31 -0.242141D-02 -0.207145D-03 -0.345678D-02 0.391671D-02 0.361648D-02 - 32 -0.189590D-02 0.312315D-02 -0.144919D-04 -0.318859D-02 0.372371D-02 - 33 -0.290191D-02 -0.381842D-02 0.347859D-02 0.255404D-03 0.351164D-02 - 34 0.296494D-02 0.609961D-03 -0.404518D-02 0.382066D-02 -0.184576D-02 - 35 0.349046D-02 0.394026D-02 -0.602889D-03 -0.328463D-02 -0.173853D-02 - 36 0.248444D-02 -0.300131D-02 0.289019D-02 0.159356D-03 -0.195060D-02 - 37 -0.666376D-03 -0.135414D-03 -0.288636D-02 0.307081D-02 -0.131745D-02 - 38 -0.140859D-03 0.319488D-02 0.555936D-03 -0.403448D-02 -0.121022D-02 - 39 -0.114688D-02 -0.374669D-02 0.404901D-02 -0.590493D-03 -0.142229D-02 - 11 12 13 14 15 - 11 0.754084D-01 - 12 -0.343599D-01 0.685821D-01 - 13 0.393820D-02 0.113045D-02 0.113724D+00 - 14 -0.668247D-02 -0.196781D-02 -0.379854D-01 0.493665D-01 - 15 0.485080D-02 -0.119087D-02 -0.329226D-01 -0.145128D-02 0.446261D-01 - 16 0.201775D-02 0.942546D-03 -0.362320D-01 -0.221195D-01 0.210255D-01 - 17 -0.491353D-02 0.697827D-03 -0.368272D-01 0.225971D-01 -0.218203D-01 - 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37 -0.278159D-03 0.263894D-03 0.134542D-03 -0.289420D-03 0.252633D-03 - 38 -0.946528D-03 -0.204231D-03 0.133025D-02 -0.885370D-03 -0.143073D-03 - 39 -0.601626D-03 0.443102D-03 0.241299D-03 -0.464290D-03 0.580438D-03 - 31 32 33 34 35 - 31 0.137596D-01 - 32 0.336887D-02 0.137842D-01 - 33 0.327856D-02 0.327648D-02 0.136060D-01 - 34 0.427886D-02 -0.635035D-02 -0.649703D-02 0.147487D-01 - 35 -0.611190D-02 0.406497D-02 -0.649910D-02 0.411950D-02 0.142964D-01 - 36 -0.620221D-02 -0.644273D-02 0.383043D-02 0.397282D-02 0.373231D-02 - 37 0.391019D-02 -0.633461D-02 -0.612314D-02 0.320472D-02 -0.704009D-02 - 38 -0.648057D-02 0.408071D-02 -0.612521D-02 -0.742449D-02 0.313679D-02 - 39 -0.657088D-02 -0.642699D-02 0.420432D-02 -0.757117D-02 -0.742728D-02 - 36 37 38 39 - 36 0.140055D-01 - 37 -0.682861D-02 0.140004D-01 - 38 -0.706913D-02 0.375556D-02 0.143168D-01 - 39 0.320403D-02 0.396704D-02 0.411092D-02 0.147422D-01 - Leave Link 716 at Sat Jun 26 10:43:20 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Red2BG is reusing G-inverse. - Internal Forces: Max 0.000000042 RMS 0.000000010 - Search for a saddle point. - Step number 1 out of a maximum of 2 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Second derivative matrix not updated -- analytic derivatives used. - ITU= 0 - Eigenvalues --- -0.00021 0.00257 0.00688 0.03866 0.04352 - Eigenvalues --- 0.04558 0.04586 0.07549 0.09958 0.10057 - Eigenvalues --- 0.11948 0.12407 0.13350 0.16039 0.18244 - Eigenvalues --- 0.26724 0.30605 0.32221 0.33062 0.33194 - Eigenvalues --- 0.33732 0.34177 0.35666 0.36022 - Eigenvectors required to have negative eigenvalues: - D4 D6 D5 D1 D3 - 1 -0.48477 -0.47514 -0.46340 -0.33755 -0.32792 - D2 D8 D9 D7 D14 - 1 -0.31618 0.02338 0.02127 0.01959 0.01684 - Angle between quadratic step and forces= 90.00 degrees. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000000 - Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 9.28D-06 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.81681 -0.00000 0.00000 -0.00000 -0.00000 2.81681 - R2 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 - R3 2.04625 0.00000 0.00000 0.00000 0.00000 2.04625 - R4 2.92212 -0.00000 0.00000 -0.00000 -0.00000 2.92212 - R5 2.06827 0.00000 0.00000 0.00000 0.00000 2.06827 - R6 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 - R7 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 - R8 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 - R9 2.06634 -0.00000 0.00000 -0.00000 -0.00000 2.06634 - A1 2.10060 -0.00000 0.00000 0.00000 0.00000 2.10060 - A2 2.12469 -0.00000 0.00000 -0.00000 -0.00000 2.12469 - A3 2.05337 0.00000 0.00000 -0.00000 -0.00000 2.05337 - A4 1.97989 0.00000 0.00000 0.00000 0.00000 1.97989 - A5 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 - A6 1.91592 0.00000 0.00000 0.00000 0.00000 1.91592 - A7 1.90241 -0.00000 0.00000 -0.00000 -0.00000 1.90241 - A8 1.88286 -0.00000 0.00000 0.00000 0.00000 1.88286 - A9 1.85746 0.00000 0.00000 0.00000 0.00000 1.85746 - A10 1.93706 0.00000 0.00000 0.00000 0.00000 1.93706 - A11 1.93353 0.00000 0.00000 -0.00000 -0.00000 1.93353 - A12 1.93595 -0.00000 0.00000 0.00000 0.00000 1.93595 - A13 1.88873 -0.00000 0.00000 -0.00000 -0.00000 1.88873 - A14 1.88127 -0.00000 0.00000 -0.00000 -0.00000 1.88127 - A15 1.88533 -0.00000 0.00000 0.00000 0.00000 1.88533 - D1 1.20064 -0.00000 0.00000 0.00000 0.00000 1.20064 - D2 -2.94593 -0.00000 0.00000 0.00000 0.00000 -2.94593 - D3 -0.90706 -0.00000 0.00000 0.00000 0.00000 -0.90706 - D4 -1.83637 0.00000 0.00000 0.00001 0.00001 -1.83636 - D5 0.30025 -0.00000 0.00000 0.00001 0.00001 0.30026 - D6 2.33912 0.00000 0.00000 0.00001 0.00001 2.33913 - D7 1.06407 0.00000 0.00000 0.00000 0.00000 1.06407 - D8 -3.12046 0.00000 0.00000 0.00000 0.00000 -3.12045 - D9 -1.02681 0.00000 0.00000 0.00000 0.00000 -1.02681 - D10 -1.08278 -0.00000 0.00000 0.00000 0.00000 -1.08278 - D11 1.01588 0.00000 0.00000 0.00000 0.00000 1.01588 - D12 3.10952 0.00000 0.00000 0.00000 0.00000 3.10952 - D13 -3.09287 0.00000 0.00000 0.00000 0.00000 -3.09287 - D14 -0.99421 0.00000 0.00000 0.00000 0.00000 -0.99421 - D15 1.09943 0.00000 0.00000 0.00000 0.00000 1.09943 - Item Value Threshold Converged? - Maximum Force 0.000000 0.000015 YES - RMS Force 0.000000 0.000010 YES - Maximum Displacement 0.000009 0.000060 YES - RMS Displacement 0.000002 0.000040 YES - Predicted change in Energy= 2.581710D-15 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.4906 -DE/DX = 0.0 ! - ! R2 R(1,4) 1.0844 -DE/DX = 0.0 ! - ! R3 R(1,5) 1.0828 -DE/DX = 0.0 ! - ! R4 R(2,3) 1.5463 -DE/DX = 0.0 ! - ! R5 R(2,6) 1.0945 -DE/DX = 0.0 ! - ! R6 R(2,7) 1.0989 -DE/DX = 0.0 ! - ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! - ! R8 R(3,9) 1.0941 -DE/DX = 0.0 ! - ! R9 R(3,10) 1.0935 -DE/DX = 0.0 ! - ! A1 A(2,1,4) 120.3554 -DE/DX = 0.0 ! - ! A2 A(2,1,5) 121.7356 -DE/DX = 0.0 ! - ! A3 A(4,1,5) 117.6493 -DE/DX = 0.0 ! - ! A4 A(1,2,3) 113.4396 -DE/DX = 0.0 ! - ! A5 A(1,2,6) 110.0622 -DE/DX = 0.0 ! - ! A6 A(1,2,7) 109.7739 -DE/DX = 0.0 ! - ! A7 A(3,2,6) 109.0 -DE/DX = 0.0 ! - ! A8 A(3,2,7) 107.8801 -DE/DX = 0.0 ! - ! A9 A(6,2,7) 106.4244 -DE/DX = 0.0 ! - ! A10 A(2,3,8) 110.9854 -DE/DX = 0.0 ! - ! A11 A(2,3,9) 110.783 -DE/DX = 0.0 ! - ! A12 A(2,3,10) 110.9219 -DE/DX = 0.0 ! - ! A13 A(8,3,9) 108.2161 -DE/DX = 0.0 ! - ! A14 A(8,3,10) 107.7891 -DE/DX = 0.0 ! - ! A15 A(9,3,10) 108.0212 -DE/DX = 0.0 ! - ! D1 D(4,1,2,3) 68.7914 -DE/DX = 0.0 ! - ! D2 D(4,1,2,6) -168.7895 -DE/DX = 0.0 ! - ! D3 D(4,1,2,7) -51.9708 -DE/DX = 0.0 ! - ! D4 D(5,1,2,3) -105.2161 -DE/DX = 0.0 ! - ! D5 D(5,1,2,6) 17.203 -DE/DX = 0.0 ! - ! D6 D(5,1,2,7) 134.0217 -DE/DX = 0.0 ! - ! D7 D(1,2,3,8) 60.9669 -DE/DX = 0.0 ! - ! D8 D(1,2,3,9) -178.7889 -DE/DX = 0.0 ! - ! D9 D(1,2,3,10) -58.8319 -DE/DX = 0.0 ! - ! D10 D(6,2,3,8) -62.0389 -DE/DX = 0.0 ! - ! D11 D(6,2,3,9) 58.2054 -DE/DX = 0.0 ! - ! D12 D(6,2,3,10) 178.1624 -DE/DX = 0.0 ! - ! D13 D(7,2,3,8) -177.2085 -DE/DX = 0.0 ! - ! D14 D(7,2,3,9) -56.9643 -DE/DX = 0.0 ! - ! D15 D(7,2,3,10) 62.9927 -DE/DX = 0.0 ! - -------------------------------------------------------------------------------- - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 10:43:20 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l9999.exe) - - Test job not archived. - 1\1\GINC-TECH-WN096\Freq\UB3LYP\6-311G(2d,d,p)\C3H7(2)\ALONGD\26-Jun-2 - 021\0\\#P Geom=AllCheck Guess=TCheck SCRF=Check Test B3LYP/CBSB7 Freq\ - \TS0\\0,2\C,1.3657313526,0.2217918182,-0.279566455\C,0.1234723002,-0.3 - 508105031,0.3126974105\C,-0.7808735902,0.7070430502,0.9866446644\H,2.1 - 465976106,0.6166686112,0.3608721226\H,1.4817067528,0.3468453763,-1.348 - 8792874\H,-0.4527310128,-0.8740231539,-0.4567988707\H,0.3851065074,-1. - 1028458116,1.0700696608\H,-1.1126726881,1.4563364702,0.2634017243\H,-1 - .6672500414,0.2380066684,1.4242388118\H,-0.2447031911,1.2276394743,1.7 - 848682187\\Version=ES64L-G09RevD.01\State=2-A\HF=-118.507453\S2=0.7538 - 09\S2-1=0.\S2A=0.750009\RMSD=9.857e-10\RMSF=9.778e-08\ZeroPoint=0.0878 - 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Leave Link 9999 at Sat Jun 26 10:43:20 2021, MaxMem= 3355443200 cpu: 0.1 - Job cpu time: 0 days 0 hours 6 minutes 32.0 seconds. - File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 4 Scr= 1 - Normal termination of Gaussian 09 at Sat Jun 26 10:43:20 2021. - (Enter /Local/ce_dana/g09/l1.exe) - Link1: Proceeding to internal job step number 3. - ---------------------------------------------------------------- - #P Geom=AllCheck Guess=TCheck SCRF=Check Test CCSD(T)/6-31+G(d') - ---------------------------------------------------------------- - 1/5=1,6=100,7=10,8=5,11=1,29=7,38=1,40=1/1; - 2/12=2,40=1/2; - 3/5=11,6=6,7=11,11=9,14=-4,16=1,25=1,30=1,70=2,75=-5,116=-2/1,2,3; - 4/5=101/1; - 5/5=2,8=3,13=1,32=2,87=12/2,8; - 8/6=4,9=120000,10=1,87=12/1,4; - 9/5=7,14=2,87=12/13; - 6/7=2,8=2,9=2,10=2/1; - 99/5=1,9=1/99; - Leave Link 1 at Sat Jun 26 10:43:20 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l101.exe) - Structure from the checkpoint file: "check.chk" - --- - TS0 - --- - Charge = 0 Multiplicity = 2 - Redundant internal coordinates found in file. - C,0,1.3657313526,0.2217918182,-0.279566455 - C,0,0.1234723002,-0.3508105031,0.3126974105 - C,0,-0.7808735902,0.7070430502,0.9866446644 - H,0,2.1465976106,0.6166686112,0.3608721226 - H,0,1.4817067528,0.3468453763,-1.3488792874 - H,0,-0.4527310128,-0.8740231539,-0.4567988707 - H,0,0.3851065074,-1.1028458116,1.0700696608 - H,0,-1.1126726881,1.4563364702,0.2634017243 - H,0,-1.6672500414,0.2380066684,1.4242388118 - H,0,-0.2447031911,1.2276394743,1.7848682187 - Recover connectivity data from disk. - NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 12 12 12 1 1 1 1 1 1 1 - AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 0 1 1 1 1 1 1 1 - AtZEff= -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Sat Jun 26 10:43:21 2021, MaxMem= 3355443200 cpu: 0.6 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.365731 0.221792 -0.279566 - 2 6 0 0.123472 -0.350811 0.312697 - 3 6 0 -0.780874 0.707043 0.986645 - 4 1 0 2.146598 0.616669 0.360872 - 5 1 0 1.481707 0.346845 -1.348879 - 6 1 0 -0.452731 -0.874023 -0.456799 - 7 1 0 0.385107 -1.102846 1.070070 - 8 1 0 -1.112673 1.456336 0.263402 - 9 1 0 -1.667250 0.238007 1.424239 - 10 1 0 -0.244703 1.227639 1.784868 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.490590 0.000000 - 3 C 2.539030 1.546318 0.000000 - 4 H 1.084362 2.243072 2.994970 0.000000 - 5 H 1.082829 2.256626 3.271649 1.854221 0.000000 - 6 H 2.130499 1.094480 2.165866 3.106003 2.455275 - 7 H 2.130213 1.098919 2.154569 2.561746 3.025798 - 8 H 2.821596 2.190038 1.092983 3.367103 3.249804 - 9 H 3.478820 2.188359 1.094142 3.977382 4.197375 - 10 H 2.804839 2.189599 1.093462 2.849451 3.684652 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.756604 0.000000 - 8 H 2.526814 3.073023 0.000000 - 9 H 2.499994 2.476992 1.771843 0.000000 - 10 H 3.079827 2.517689 1.766503 1.770047 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 9.66D-16 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.317579 -0.251128 0.010824 - 2 6 0 0.072244 0.565009 -0.059320 - 3 6 0 -1.221116 -0.276266 0.043521 - 4 1 0 1.579149 -0.922506 -0.799531 - 5 1 0 1.936704 -0.270336 0.898987 - 6 1 0 0.071612 1.318027 0.734940 - 7 1 0 0.041770 1.115833 -1.009733 - 8 1 0 -1.266610 -0.809286 0.996637 - 9 1 0 -2.106518 0.361845 -0.034107 - 10 1 0 -1.268346 -1.019266 -0.757341 - --------------------------------------------------------------------- - Rotational constants (GHZ): 31.6804887 8.7980329 7.8882283 - Leave Link 202 at Sat Jun 26 10:43:21 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-31+(d') (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 71 symmetry adapted cartesian basis functions of A symmetry. - There are 71 symmetry adapted basis functions of A symmetry. - 71 basis functions, 124 primitive gaussians, 71 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 75.6069870054 Hartrees. - IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 10:43:21 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 71 RedAO= T EigKep= 2.24D-04 NBF= 71 - NBsUse= 71 1.00D-06 EigRej= -1.00D+00 NBFU= 71 - Leave Link 302 at Sat Jun 26 10:43:21 2021, MaxMem= 3355443200 cpu: 1.1 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 10:43:21 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7538 S= 0.5019 - Leave Link 401 at Sat Jun 26 10:43:21 2021, MaxMem= 3355443200 cpu: 0.2 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=7413076. - IVT= 22321 IEndB= 22321 NGot= 3355443200 MDV= 3348885188 - LenX= 3348885188 LenY= 3348879706 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 2556 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -117.619264654717 - DIIS: error= 1.08D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -117.619264654717 IErMin= 1 ErrMin= 1.08D-02 - ErrMax= 1.08D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-02 BMatP= 7.34D-02 - IDIUse=3 WtCom= 8.92D-01 WtEn= 1.08D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.494 Goal= None Shift= 0.000 - Gap= 0.621 Goal= None Shift= 0.000 - GapD= 0.494 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. - RMSDP=3.87D-03 MaxDP=5.36D-02 OVMax= 3.26D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -117.631279729707 Delta-E= -0.012015074990 Rises=F Damp=F - DIIS: error= 2.95D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -117.631279729707 IErMin= 2 ErrMin= 2.95D-03 - ErrMax= 2.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-03 BMatP= 7.34D-02 - IDIUse=3 WtCom= 9.71D-01 WtEn= 2.95D-02 - Coeff-Com: -0.779D-01 0.108D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.756D-01 0.108D+01 - Gap= 0.443 Goal= None Shift= 0.000 - Gap= 0.556 Goal= None Shift= 0.000 - RMSDP=8.65D-04 MaxDP=9.97D-03 DE=-1.20D-02 OVMax= 1.56D-02 - - Cycle 3 Pass 1 IDiag 1: - E= -117.632183962771 Delta-E= -0.000904233064 Rises=F Damp=F - DIIS: error= 1.17D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -117.632183962771 IErMin= 3 ErrMin= 1.17D-03 - ErrMax= 1.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-04 BMatP= 2.53D-03 - IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02 - Coeff-Com: -0.398D-01 0.220D+00 0.820D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.393D-01 0.218D+00 0.822D+00 - Gap= 0.439 Goal= None Shift= 0.000 - Gap= 0.553 Goal= None Shift= 0.000 - RMSDP=2.27D-04 MaxDP=4.05D-03 DE=-9.04D-04 OVMax= 4.03D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -117.632331161158 Delta-E= -0.000147198386 Rises=F Damp=F - DIIS: error= 5.99D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -117.632331161158 IErMin= 4 ErrMin= 5.99D-04 - ErrMax= 5.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-05 BMatP= 3.93D-04 - IDIUse=3 WtCom= 9.94D-01 WtEn= 5.99D-03 - Coeff-Com: 0.165D-01-0.163D+00-0.196D+00 0.134D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.164D-01-0.162D+00-0.195D+00 0.134D+01 - Gap= 0.440 Goal= None Shift= 0.000 - Gap= 0.554 Goal= None Shift= 0.000 - RMSDP=1.60D-04 MaxDP=2.46D-03 DE=-1.47D-04 OVMax= 3.99D-03 - - Cycle 5 Pass 1 IDiag 1: - E= -117.632372282081 Delta-E= -0.000041120923 Rises=F Damp=F - DIIS: error= 1.46D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -117.632372282081 IErMin= 5 ErrMin= 1.46D-04 - ErrMax= 1.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-06 BMatP= 5.26D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03 - Coeff-Com: -0.138D-02 0.323D-01-0.174D-01-0.469D+00 0.146D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.137D-02 0.322D-01-0.173D-01-0.468D+00 0.145D+01 - Gap= 0.440 Goal= None Shift= 0.000 - Gap= 0.554 Goal= None Shift= 0.000 - RMSDP=6.18D-05 MaxDP=8.91D-04 DE=-4.11D-05 OVMax= 1.00D-03 - - Cycle 6 Pass 1 IDiag 1: - E= -117.632380005639 Delta-E= -0.000007723559 Rises=F Damp=F - DIIS: error= 7.51D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -117.632380005639 IErMin= 6 ErrMin= 7.51D-05 - ErrMax= 7.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-06 BMatP= 8.71D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.349D-02 0.365D-01 0.419D-01-0.299D+00 0.152D-01 0.121D+01 - Coeff: -0.349D-02 0.365D-01 0.419D-01-0.299D+00 0.152D-01 0.121D+01 - Gap= 0.440 Goal= None Shift= 0.000 - Gap= 0.554 Goal= None Shift= 0.000 - RMSDP=2.73D-05 MaxDP=4.27D-04 DE=-7.72D-06 OVMax= 5.12D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -117.632381464878 Delta-E= -0.000001459239 Rises=F Damp=F - DIIS: error= 3.60D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -117.632381464878 IErMin= 7 ErrMin= 3.60D-05 - ErrMax= 3.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-07 BMatP= 1.61D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.839D-03-0.113D-01-0.803D-02 0.119D+00-0.174D+00-0.306D+00 - Coeff-Com: 0.138D+01 - Coeff: 0.839D-03-0.113D-01-0.803D-02 0.119D+00-0.174D+00-0.306D+00 - Coeff: 0.138D+01 - Gap= 0.440 Goal= None Shift= 0.000 - Gap= 0.554 Goal= None Shift= 0.000 - RMSDP=1.30D-05 MaxDP=1.88D-04 DE=-1.46D-06 OVMax= 2.00D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -117.632381653786 Delta-E= -0.000000188907 Rises=F Damp=F - DIIS: error= 1.18D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -117.632381653786 IErMin= 8 ErrMin= 1.18D-05 - ErrMax= 1.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-08 BMatP= 1.74D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.190D-03-0.157D-02-0.299D-02 0.748D-02 0.357D-01-0.806D-01 - Coeff-Com: -0.256D+00 0.130D+01 - Coeff: 0.190D-03-0.157D-02-0.299D-02 0.748D-02 0.357D-01-0.806D-01 - Coeff: -0.256D+00 0.130D+01 - Gap= 0.440 Goal= None Shift= 0.000 - Gap= 0.554 Goal= None Shift= 0.000 - RMSDP=4.22D-06 MaxDP=7.19D-05 DE=-1.89D-07 OVMax= 8.27D-05 - - Cycle 9 Pass 1 IDiag 1: - E= -117.632381672822 Delta-E= -0.000000019037 Rises=F Damp=F - DIIS: error= 3.49D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -117.632381672822 IErMin= 9 ErrMin= 3.49D-06 - ErrMax= 3.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-09 BMatP= 1.93D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.174D-03 0.198D-02 0.225D-02-0.178D-01 0.392D-02 0.767D-01 - Coeff-Com: -0.414D-01-0.609D+00 0.158D+01 - Coeff: -0.174D-03 0.198D-02 0.225D-02-0.178D-01 0.392D-02 0.767D-01 - Coeff: -0.414D-01-0.609D+00 0.158D+01 - Gap= 0.440 Goal= None Shift= 0.000 - Gap= 0.554 Goal= None Shift= 0.000 - RMSDP=1.67D-06 MaxDP=2.06D-05 DE=-1.90D-08 OVMax= 2.97D-05 - - Cycle 10 Pass 1 IDiag 1: - E= -117.632381676074 Delta-E= -0.000000003251 Rises=F Damp=F - DIIS: error= 1.41D-06 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -117.632381676074 IErMin=10 ErrMin= 1.41D-06 - ErrMax= 1.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-10 BMatP= 3.18D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.726D-04-0.913D-03-0.848D-03 0.934D-02-0.851D-02-0.317D-01 - Coeff-Com: 0.689D-01 0.141D+00-0.900D+00 0.172D+01 - Coeff: 0.726D-04-0.913D-03-0.848D-03 0.934D-02-0.851D-02-0.317D-01 - Coeff: 0.689D-01 0.141D+00-0.900D+00 0.172D+01 - Gap= 0.440 Goal= None Shift= 0.000 - Gap= 0.554 Goal= None Shift= 0.000 - RMSDP=7.22D-07 MaxDP=9.04D-06 DE=-3.25D-09 OVMax= 1.27D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -117.632381676691 Delta-E= -0.000000000617 Rises=F Damp=F - DIIS: error= 4.53D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -117.632381676691 IErMin=11 ErrMin= 4.53D-07 - ErrMax= 4.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-11 BMatP= 5.32D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.918D-05 0.135D-03 0.581D-04-0.164D-02 0.333D-02 0.274D-02 - Coeff-Com: -0.259D-01 0.337D-01 0.153D+00-0.766D+00 0.160D+01 - Coeff: -0.918D-05 0.135D-03 0.581D-04-0.164D-02 0.333D-02 0.274D-02 - Coeff: -0.259D-01 0.337D-01 0.153D+00-0.766D+00 0.160D+01 - Gap= 0.440 Goal= None Shift= 0.000 - Gap= 0.554 Goal= None Shift= 0.000 - RMSDP=2.32D-07 MaxDP=3.40D-06 DE=-6.17D-10 OVMax= 4.16D-06 - - Cycle 12 Pass 1 IDiag 1: - E= -117.632381676764 Delta-E= -0.000000000073 Rises=F Damp=F - DIIS: error= 1.09D-07 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -117.632381676764 IErMin=12 ErrMin= 1.09D-07 - ErrMax= 1.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-12 BMatP= 6.13D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.217D-05 0.189D-04 0.536D-04-0.751D-04-0.873D-03 0.176D-02 - Coeff-Com: 0.623D-02-0.302D-01 0.678D-02 0.230D+00-0.815D+00 0.160D+01 - Coeff: -0.217D-05 0.189D-04 0.536D-04-0.751D-04-0.873D-03 0.176D-02 - Coeff: 0.623D-02-0.302D-01 0.678D-02 0.230D+00-0.815D+00 0.160D+01 - Gap= 0.440 Goal= None Shift= 0.000 - Gap= 0.554 Goal= None Shift= 0.000 - RMSDP=9.42D-08 MaxDP=1.76D-06 DE=-7.27D-11 OVMax= 1.03D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -117.632381676768 Delta-E= -0.000000000004 Rises=F Damp=F - DIIS: error= 3.56D-08 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -117.632381676768 IErMin=13 ErrMin= 3.56D-08 - ErrMax= 3.56D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-13 BMatP= 5.21D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.209D-05-0.245D-04-0.303D-04 0.222D-03 0.629D-05-0.107D-02 - Coeff-Com: 0.131D-03 0.987D-02-0.199D-01-0.213D-01 0.198D+00-0.705D+00 - Coeff-Com: 0.154D+01 - Coeff: 0.209D-05-0.245D-04-0.303D-04 0.222D-03 0.629D-05-0.107D-02 - Coeff: 0.131D-03 0.987D-02-0.199D-01-0.213D-01 0.198D+00-0.705D+00 - Coeff: 0.154D+01 - Gap= 0.440 Goal= None Shift= 0.000 - Gap= 0.554 Goal= None Shift= 0.000 - RMSDP=2.60D-08 MaxDP=5.00D-07 DE=-4.21D-12 OVMax= 3.24D-07 - - Cycle 14 Pass 1 IDiag 1: - E= -117.632381676769 Delta-E= -0.000000000001 Rises=F Damp=F - DIIS: error= 1.29D-08 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -117.632381676769 IErMin=14 ErrMin= 1.29D-08 - ErrMax= 1.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.79D-14 BMatP= 5.59D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.229D-06-0.196D-05-0.617D-05 0.576D-05 0.110D-03-0.213D-03 - Coeff-Com: -0.715D-03 0.350D-02-0.632D-03-0.268D-01 0.933D-01-0.174D+00 - Coeff-Com: -0.680D-01 0.117D+01 - Coeff: 0.229D-06-0.196D-05-0.617D-05 0.576D-05 0.110D-03-0.213D-03 - Coeff: -0.715D-03 0.350D-02-0.632D-03-0.268D-01 0.933D-01-0.174D+00 - Coeff: -0.680D-01 0.117D+01 - Gap= 0.440 Goal= None Shift= 0.000 - Gap= 0.554 Goal= None Shift= 0.000 - RMSDP=6.76D-09 MaxDP=7.83D-08 DE=-1.08D-12 OVMax= 9.84D-08 - - SCF Done: E(UHF) = -117.632381677 A.U. after 14 cycles - NFock= 14 Conv=0.68D-08 -V/T= 2.0020 - = 0.0000 = 0.0000 = 0.5000 = 0.7632 S= 0.5066 - = 0.00000000000 - KE= 1.174025686318D+02 PE=-4.241929652200D+02 EE= 1.135510279060D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7632, after 0.7501 - Leave Link 502 at Sat Jun 26 10:43:22 2021, MaxMem= 3355443200 cpu: 2.8 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 10:43:22 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l801.exe) - Windowed orbitals will be sorted by symmetry type. - ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 - ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - Largest valence mixing into a core orbital is 1.80D-04 - Largest core mixing into a valence orbital is 3.31D-05 - Largest valence mixing into a core orbital is 2.11D-04 - Largest core mixing into a valence orbital is 3.67D-05 - Range of M.O.s used for correlation: 4 71 - NBasis= 71 NAE= 13 NBE= 12 NFC= 3 NFV= 0 - NROrb= 68 NOA= 10 NOB= 9 NVA= 58 NVB= 59 - - **** Warning!!: The largest alpha MO coefficient is 0.38554215D+02 - - - **** Warning!!: The largest beta MO coefficient is 0.38116851D+02 - - Leave Link 801 at Sat Jun 26 10:43:22 2021, MaxMem= 3355443200 cpu: 0.8 - (Enter /Local/ce_dana/g09/l804.exe) - Open-shell transformation, MDV= 3355443200 ITran=4 ISComp=1. - Semi-Direct transformation. - ModeAB= 2 MOrb= 10 LenV= 3355071516 - LASXX= 1396660 LTotXX= 1396660 LenRXX= 1396660 - LTotAB= 1489710 MaxLAS= 1738080 LenRXY= 1738080 - NonZer= 2793320 LenScr= 4884992 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 8019732 - MaxDsk= -1 SrtSym= F ITran= 4 - DoSDTr: NPSUse= 10 - JobTyp=1 Pass 1: I= 1 to 10. - (rs|ai) integrals will be sorted in core. - Complete sort for first half transformation. - First half transformation complete. - Begin second half transformation for I= 10. - Begin second half transformation for I= 10. - Complete sort for second half transformation. - Second half transformation complete. - ModeAB= 2 MOrb= 9 LenV= 3355071516 - LASXX= 1271880 LTotXX= 1271880 LenRXX= 1564272 - LTotAB= 985536 MaxLAS= 1564272 LenRXY= 985536 - NonZer= 2543760 LenScr= 4577280 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 7127088 - MaxDsk= -1 SrtSym= F ITran= 4 - DoSDTr: NPSUse= 10 - JobTyp=2 Pass 1: I= 1 to 9. - (rs|ai) integrals will be sorted in core. - Complete sort for first half transformation. - First half transformation complete. - Complete sort for second half transformation. - Second half transformation complete. - SymMOI: orbitals are not symmetric. - Spin components of T(2) and E(2): - alpha-alpha T2 = 0.1739683992D-01 E2= -0.4939153667D-01 - alpha-beta T2 = 0.9872030351D-01 E2= -0.2897731898D+00 - beta-beta T2 = 0.1349663842D-01 E2= -0.3818791336D-01 - ANorm= 0.1062832904D+01 - E2 = -0.3773526398D+00 EUMP2 = -0.11800973431661D+03 - (S**2,0)= 0.76318D+00 (S**2,1)= 0.75366D+00 - E(PUHF)= -0.11763571506D+03 E(PMP2)= -0.11801187009D+03 - Leave Link 804 at Sat Jun 26 10:43:23 2021, MaxMem= 3355443200 cpu: 7.9 - (Enter /Local/ce_dana/g09/l913.exe) - CIDS: MDV= 3355443200. - Frozen-core window: NFC= 3 NFV= 0. - IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 - Using original routines for 1st iteration, S=T. - Using DD4UQ or CC4UQ for 2nd and later iterations. - Keep R2 and R3 ints in memory in canonical form, NReq=7357041. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 2556 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - CCSD(T) - ======= - Iterations= 50 Convergence= 0.100D-06 - Iteration Nr. 1 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - E(PMP3)= -0.11804789918D+03 - MP4(R+Q)= 0.61658620D-02 - Maximum subspace dimension= 5 - Norm of the A-vectors is 6.4033049D-01 conv= 1.00D-05. - RLE energy= -0.4106774799 - E3= -0.36887922D-01 EUMP3= -0.11804662224D+03 - E4(DQ)= -0.42018152D-02 UMP4(DQ)= -0.11805082405D+03 - E4(SDQ)= -0.71262380D-02 UMP4(SDQ)= -0.11805374848D+03 - VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: - DE(Corr)= -0.40797333 E(Corr)= -118.04035501 - NORM(A)= 0.10763318D+01 - Iteration Nr. 2 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 2.0928269D-01 conv= 1.00D-05. - RLE energy= -0.4222319629 - DE(Corr)= -0.41932500 E(CORR)= -118.05170668 Delta=-1.14D-02 - NORM(A)= 0.10823814D+01 - Iteration Nr. 3 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 5.8668293D-02 conv= 1.00D-05. - RLE energy= -0.4229652408 - DE(Corr)= -0.42220284 E(CORR)= -118.05458452 Delta=-2.88D-03 - NORM(A)= 0.10836735D+01 - Iteration Nr. 4 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 2.0552369D-02 conv= 1.00D-05. - RLE energy= -0.4231536872 - DE(Corr)= -0.42303292 E(CORR)= -118.05541460 Delta=-8.30D-04 - NORM(A)= 0.10840396D+01 - Iteration Nr. 5 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 7.0949457D-03 conv= 1.00D-05. - RLE energy= -0.4231646038 - DE(Corr)= -0.42314053 E(CORR)= -118.05552221 Delta=-1.08D-04 - NORM(A)= 0.10841333D+01 - Iteration Nr. 6 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 2.8621348D-03 conv= 1.00D-05. - RLE energy= -0.4231436474 - DE(Corr)= -0.42315513 E(CORR)= -118.05553680 Delta=-1.46D-05 - NORM(A)= 0.10841372D+01 - Iteration Nr. 7 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 9.7281909D-04 conv= 1.00D-05. - RLE energy= -0.4231558440 - DE(Corr)= -0.42315350 E(CORR)= -118.05553517 Delta= 1.63D-06 - NORM(A)= 0.10841444D+01 - Iteration Nr. 8 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 3.5125309D-04 conv= 1.00D-05. - RLE energy= -0.4231531667 - DE(Corr)= -0.42315369 E(CORR)= -118.05553537 Delta=-1.92D-07 - NORM(A)= 0.10841446D+01 - Iteration Nr. 9 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 1.5611499D-04 conv= 1.00D-05. - RLE energy= -0.4231542473 - DE(Corr)= -0.42315407 E(CORR)= -118.05553574 Delta=-3.78D-07 - NORM(A)= 0.10841453D+01 - Iteration Nr. 10 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 6.0908501D-05 conv= 1.00D-05. - RLE energy= -0.4231542694 - DE(Corr)= -0.42315417 E(CORR)= -118.05553585 Delta=-1.07D-07 - NORM(A)= 0.10841455D+01 - Iteration Nr. 11 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 2.8704154D-05 conv= 1.00D-05. - RLE energy= -0.4231543409 - DE(Corr)= -0.42315431 E(CORR)= -118.05553599 Delta=-1.35D-07 - NORM(A)= 0.10841457D+01 - Iteration Nr. 12 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 1.0362925D-05 conv= 1.00D-05. - RLE energy= -0.4231543699 - DE(Corr)= -0.42315435 E(CORR)= -118.05553602 Delta=-3.65D-08 - NORM(A)= 0.10841457D+01 - Iteration Nr. 13 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 5.0686179D-06 conv= 1.00D-05. - RLE energy= -0.4231543756 - DE(Corr)= -0.42315437 E(CORR)= -118.05553605 Delta=-2.38D-08 - NORM(A)= 0.10841458D+01 - CI/CC converged in 13 iterations to DelEn=-2.38D-08 Conv= 1.00D-07 ErrA1= 5.07D-06 Conv= 1.00D-05 - Largest amplitude= 1.91D-02 - Time for triples= 67.89 seconds. - T4(CCSD)= -0.11547107D-01 - T5(CCSD)= 0.46666396D-03 - CCSD(T)= -0.11806661649D+03 - - S**2, projected HF & approx projected MPn energies after annihilation of - unwanted spin states (see manual for definitions): - - spins (S**2,0) (S**2,1) PUHF PMP2 PMP3 PMP4 - annihilated - s+1 0.74993 0.75002 -117.635715 -118.011870 -118.047899 - s+1,s+2 0.75000 0.75000 -117.635703 -118.011858 -118.047888 - s+1 to s+3 0.75000 0.75000 -117.635703 -118.011858 -118.047888 - s+1 to s+4 0.75000 0.75000 -117.635703 -118.011858 -118.047888 - s+1 to s+5 0.75000 0.75000 -117.635703 - s+1 to s+6 0.75000 0.75000 -117.635703 - - Discarding MO integrals. - Leave Link 913 at Sat Jun 26 10:44:26 2021, MaxMem= 3355443200 cpu: 178.6 - (Enter /Local/ce_dana/g09/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -11.23273 -11.22789 -11.21953 -1.06108 -0.92940 - Alpha occ. eigenvalues -- -0.80071 -0.63513 -0.59499 -0.55450 -0.52782 - Alpha occ. eigenvalues -- -0.49769 -0.47795 -0.34720 - Alpha virt. eigenvalues -- 0.09328 0.09505 0.10142 0.11627 0.13968 - Alpha virt. eigenvalues -- 0.14366 0.14913 0.15495 0.17036 0.18553 - Alpha virt. eigenvalues -- 0.20348 0.22685 0.34172 0.35229 0.36024 - Alpha virt. eigenvalues -- 0.38648 0.42340 0.45430 0.46776 0.47803 - Alpha virt. eigenvalues -- 0.49227 0.81749 0.83581 0.84198 0.85521 - Alpha virt. eigenvalues -- 0.90240 0.91371 0.93474 0.97709 1.08343 - Alpha virt. eigenvalues -- 1.09639 1.15180 1.16510 1.18356 1.23934 - Alpha virt. eigenvalues -- 1.27930 1.32539 1.36348 1.40369 1.44750 - Alpha virt. eigenvalues -- 1.52653 1.66794 1.73010 1.76682 1.96730 - Alpha virt. eigenvalues -- 2.03662 2.12051 2.18847 2.21733 2.35035 - Alpha virt. eigenvalues -- 2.39461 2.45687 2.54017 2.56188 2.61218 - Alpha virt. eigenvalues -- 3.50654 3.68033 3.85850 - Beta occ. eigenvalues -- -11.23115 -11.21714 -11.20874 -1.03949 -0.88774 - Beta occ. eigenvalues -- -0.77018 -0.62761 -0.58467 -0.54621 -0.50490 - Beta occ. eigenvalues -- -0.48902 -0.47487 - Beta virt. eigenvalues -- 0.07948 0.09713 0.10014 0.11096 0.11950 - Beta virt. eigenvalues -- 0.14268 0.14494 0.15481 0.17213 0.18650 - Beta virt. eigenvalues -- 0.20298 0.22771 0.23400 0.34661 0.35510 - Beta virt. eigenvalues -- 0.37330 0.40632 0.43122 0.46301 0.47582 - Beta virt. eigenvalues -- 0.48218 0.49969 0.82505 0.84211 0.85751 - Beta virt. eigenvalues -- 0.88021 0.91663 0.94731 0.95657 1.03162 - Beta virt. eigenvalues -- 1.08865 1.11398 1.15365 1.17330 1.18974 - Beta virt. eigenvalues -- 1.26494 1.28185 1.33198 1.36704 1.42278 - Beta virt. eigenvalues -- 1.46326 1.59771 1.67638 1.74620 1.79693 - Beta virt. eigenvalues -- 1.96836 2.05974 2.13576 2.20822 2.23859 - Beta virt. eigenvalues -- 2.35670 2.40125 2.46249 2.54834 2.56786 - Beta virt. eigenvalues -- 2.61849 3.53252 3.68510 3.85836 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 C 5.667169 0.161306 -0.096923 0.368835 0.374726 -0.065830 - 2 C 0.161306 5.295778 0.265670 -0.018077 -0.013855 0.433279 - 3 C -0.096923 0.265670 5.330165 0.003018 -0.000950 -0.032171 - 4 H 0.368835 -0.018077 0.003018 0.464287 -0.021965 0.002419 - 5 H 0.374726 -0.013855 -0.000950 -0.021965 0.454675 -0.002702 - 6 H -0.065830 0.433279 -0.032171 0.002419 -0.002702 0.491649 - 7 H -0.061922 0.452950 -0.064341 -0.001787 0.001892 -0.027253 - 8 H -0.012991 -0.022761 0.397312 0.000138 -0.000012 -0.003004 - 9 H 0.028249 -0.063787 0.398188 -0.000095 -0.000066 -0.002391 - 10 H -0.019214 -0.033086 0.414444 0.000643 0.000087 0.003107 - 7 8 9 10 - 1 C -0.061922 -0.012991 0.028249 -0.019214 - 2 C 0.452950 -0.022761 -0.063787 -0.033086 - 3 C -0.064341 0.397312 0.398188 0.414444 - 4 H -0.001787 0.000138 -0.000095 0.000643 - 5 H 0.001892 -0.000012 -0.000066 0.000087 - 6 H -0.027253 -0.003004 -0.002391 0.003107 - 7 H 0.498517 0.003211 -0.001895 -0.003154 - 8 H 0.003211 0.487649 -0.023862 -0.027830 - 9 H -0.001895 -0.023862 0.494667 -0.024890 - 10 H -0.003154 -0.027830 -0.024890 0.490125 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 C 1.553989 -0.128170 -0.042752 -0.003364 -0.006062 -0.005280 - 2 C -0.128170 -0.121920 0.015532 -0.014555 -0.011851 0.009165 - 3 C -0.042752 0.015532 0.101033 -0.001310 -0.002227 -0.004396 - 4 H -0.003364 -0.014555 -0.001310 -0.085898 0.001329 -0.000105 - 5 H -0.006062 -0.011851 -0.002227 0.001329 -0.087387 0.000793 - 6 H -0.005280 0.009165 -0.004396 -0.000105 0.000793 0.008531 - 7 H -0.018952 0.020626 -0.013516 0.000781 -0.000045 0.000192 - 8 H 0.003272 -0.000500 -0.003060 0.000008 -0.000036 0.000026 - 9 H 0.002392 0.000352 -0.006592 -0.000006 0.000001 0.000232 - 10 H -0.000507 0.001837 -0.001224 -0.000055 0.000015 -0.000002 - 7 8 9 10 - 1 C -0.018952 0.003272 0.002392 -0.000507 - 2 C 0.020626 -0.000500 0.000352 0.001837 - 3 C -0.013516 -0.003060 -0.006592 -0.001224 - 4 H 0.000781 0.000008 -0.000006 -0.000055 - 5 H -0.000045 -0.000036 0.000001 0.000015 - 6 H 0.000192 0.000026 0.000232 -0.000002 - 7 H 0.044889 0.000129 0.001305 -0.000189 - 8 H 0.000129 -0.004535 0.000711 0.000261 - 9 H 0.001305 0.000711 0.007691 0.000067 - 10 H -0.000189 0.000261 0.000067 -0.004941 - Mulliken charges and spin densities: - 1 2 - 1 C -0.343405 1.354566 - 2 C -0.457417 -0.229483 - 3 C -0.614411 0.041489 - 4 H 0.202583 -0.103175 - 5 H 0.208169 -0.105470 - 6 H 0.202898 0.009157 - 7 H 0.203782 0.035221 - 8 H 0.202150 -0.003724 - 9 H 0.195883 0.006155 - 10 H 0.199769 -0.004737 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 C 0.067347 1.145922 - 2 C -0.050738 -0.185105 - 3 C -0.016609 0.039183 - Electronic spatial extent (au): = 213.6531 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -0.1561 Y= 0.0552 Z= 0.0341 Tot= 0.1691 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -22.2050 YY= -21.7370 ZZ= -20.6216 - XY= -0.6596 XZ= 0.4278 YZ= 0.5322 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= -0.6838 YY= -0.2158 ZZ= 0.8996 - XY= -0.6596 XZ= 0.4278 YZ= 0.5322 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= -1.8883 YYY= 0.8576 ZZZ= 0.1950 XYY= -0.7358 - XXY= -0.5257 XXZ= 1.2574 XZZ= 0.6349 YZZ= -0.2050 - YYZ= -0.5758 XYZ= 0.6988 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -200.4147 YYYY= -67.3623 ZZZZ= -42.5774 XXXY= -5.4066 - XXXZ= 4.0691 YYYX= -0.1779 YYYZ= 1.8348 ZZZX= 0.7019 - ZZZY= 0.4877 XXYY= -43.8515 XXZZ= -38.4535 YYZZ= -16.6240 - XXYZ= 1.0135 YYXZ= -0.6263 ZZXY= -0.1114 - N-N= 7.560698700544D+01 E-N=-4.241929653010D+02 KE= 1.174025686318D+02 - Leave Link 601 at Sat Jun 26 10:44:26 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l9999.exe) - - Test job not archived. - 1\1\GINC-TECH-WN096\SP\UCCSD(T)-FC\6-31+(d')\C3H7(2)\ALONGD\26-Jun-202 - 1\0\\#P Geom=AllCheck Guess=TCheck SCRF=Check Test CCSD(T)/6-31+G(d')\ - \TS0\\0,2\C,0,1.3657313526,0.2217918182,-0.279566455\C,0,0.1234723002, - -0.3508105031,0.3126974105\C,0,-0.7808735902,0.7070430502,0.9866446644 - \H,0,2.1465976106,0.6166686112,0.3608721226\H,0,1.4817067528,0.3468453 - 763,-1.3488792874\H,0,-0.4527310128,-0.8740231539,-0.4567988707\H,0,0. - 3851065074,-1.1028458116,1.0700696608\H,0,-1.1126726881,1.4563364702,0 - .2634017243\H,0,-1.6672500414,0.2380066684,1.4242388118\H,0,-0.2447031 - 911,1.2276394743,1.7848682187\\Version=ES64L-G09RevD.01\State=2-A\HF=- - 117.6323817\MP2=-118.0097343\MP3=-118.0466222\MP4D=-118.0569899\MP4DQ= - -118.0508241\PUHF=-117.6357151\PMP2-0=-118.0118701\PMP3-0=-118.0478992 - \MP4SDQ=-118.0537485\CCSD=-118.055536\CCSD(T)=-118.0666165\S2=0.763176 - \S2-1=0.753658\S2A=0.750116\RMSD=6.761e-09\PG=C01 [X(C3H7)]\\@ - - - THE LARGE PRINT GIVETH, - AND THE SMALL PRINT TAKETH AWAY. - - -- TOM WAITS - Leave Link 9999 at Sat Jun 26 10:44:26 2021, MaxMem= 3355443200 cpu: 0.1 - Job cpu time: 0 days 0 hours 3 minutes 13.0 seconds. - File lengths (MBytes): RWF= 225 Int= 0 D2E= 0 Chk= 4 Scr= 1 - Normal termination of Gaussian 09 at Sat Jun 26 10:44:26 2021. - (Enter /Local/ce_dana/g09/l1.exe) - Link1: Proceeding to internal job step number 4. - ---------------------------------------------------------- - #P Geom=AllCheck Guess=TCheck SCRF=Check Test MP4SDQ/CBSB4 - ---------------------------------------------------------- - 1/5=1,6=100,7=10,8=5,11=1,29=7,38=1,40=1/1; - 2/12=2,40=1/2; - 3/5=13,11=9,14=-4,16=1,25=1,30=1,70=2,75=-5,116=-2/1,2,3; - 4/5=101/1; - 5/5=2,8=3,13=1,32=2,87=12/2,8; - 8/6=3,9=120000,10=1,87=12/1,4; - 9/5=4,87=12/13; - 6/7=2,8=2,9=2,10=2/1; - 99/5=1,9=1/99; - Leave Link 1 at Sat Jun 26 10:44:26 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l101.exe) - Structure from the checkpoint file: "check.chk" - --- - TS0 - --- - Charge = 0 Multiplicity = 2 - Redundant internal coordinates found in file. - C,0,1.3657313526,0.2217918182,-0.279566455 - C,0,0.1234723002,-0.3508105031,0.3126974105 - C,0,-0.7808735902,0.7070430502,0.9866446644 - H,0,2.1465976106,0.6166686112,0.3608721226 - H,0,1.4817067528,0.3468453763,-1.3488792874 - H,0,-0.4527310128,-0.8740231539,-0.4567988707 - H,0,0.3851065074,-1.1028458116,1.0700696608 - H,0,-1.1126726881,1.4563364702,0.2634017243 - H,0,-1.6672500414,0.2380066684,1.4242388118 - H,0,-0.2447031911,1.2276394743,1.7848682187 - Recover connectivity data from disk. - NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 12 12 12 1 1 1 1 1 1 1 - AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 0 1 1 1 1 1 1 1 - AtZEff= -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Sat Jun 26 10:44:27 2021, MaxMem= 3355443200 cpu: 0.6 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.365731 0.221792 -0.279566 - 2 6 0 0.123472 -0.350811 0.312697 - 3 6 0 -0.780874 0.707043 0.986645 - 4 1 0 2.146598 0.616669 0.360872 - 5 1 0 1.481707 0.346845 -1.348879 - 6 1 0 -0.452731 -0.874023 -0.456799 - 7 1 0 0.385107 -1.102846 1.070070 - 8 1 0 -1.112673 1.456336 0.263402 - 9 1 0 -1.667250 0.238007 1.424239 - 10 1 0 -0.244703 1.227639 1.784868 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.490590 0.000000 - 3 C 2.539030 1.546318 0.000000 - 4 H 1.084362 2.243072 2.994970 0.000000 - 5 H 1.082829 2.256626 3.271649 1.854221 0.000000 - 6 H 2.130499 1.094480 2.165866 3.106003 2.455275 - 7 H 2.130213 1.098919 2.154569 2.561746 3.025798 - 8 H 2.821596 2.190038 1.092983 3.367103 3.249804 - 9 H 3.478820 2.188359 1.094142 3.977382 4.197375 - 10 H 2.804839 2.189599 1.093462 2.849451 3.684652 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.756604 0.000000 - 8 H 2.526814 3.073023 0.000000 - 9 H 2.499994 2.476992 1.771843 0.000000 - 10 H 3.079827 2.517689 1.766503 1.770047 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 2.53D-15 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.317579 -0.251128 0.010824 - 2 6 0 0.072244 0.565009 -0.059320 - 3 6 0 -1.221116 -0.276266 0.043521 - 4 1 0 1.579149 -0.922506 -0.799531 - 5 1 0 1.936704 -0.270336 0.898987 - 6 1 0 0.071612 1.318027 0.734940 - 7 1 0 0.041770 1.115833 -1.009733 - 8 1 0 -1.266610 -0.809286 0.996637 - 9 1 0 -2.106518 0.361845 -0.034107 - 10 1 0 -1.268346 -1.019266 -0.757341 - --------------------------------------------------------------------- - Rotational constants (GHZ): 31.6804887 8.7980329 7.8882283 - Leave Link 202 at Sat Jun 26 10:44:27 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: CBSB4 (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 92 symmetry adapted cartesian basis functions of A symmetry. - There are 92 symmetry adapted basis functions of A symmetry. - 92 basis functions, 145 primitive gaussians, 92 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 75.6069870054 Hartrees. - IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 10:44:27 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 92 RedAO= T EigKep= 2.11D-04 NBF= 92 - NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 - Leave Link 302 at Sat Jun 26 10:44:27 2021, MaxMem= 3355443200 cpu: 1.0 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 10:44:27 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7632 S= 0.5066 - Leave Link 401 at Sat Jun 26 10:44:27 2021, MaxMem= 3355443200 cpu: 0.3 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=19205108. - IVT= 32954 IEndB= 32954 NGot= 3355443200 MDV= 3337104685 - LenX= 3337104685 LenY= 3337095780 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -117.632381676769 - DIIS: error= 1.14D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -117.632381676769 IErMin= 1 ErrMin= 1.14D-02 - ErrMax= 1.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-02 BMatP= 5.47D-02 - IDIUse=3 WtCom= 8.86D-01 WtEn= 1.14D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.440 Goal= None Shift= 0.000 - Gap= 0.554 Goal= None Shift= 0.000 - GapD= 0.440 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. - RMSDP=3.95D-03 MaxDP=7.11D-02 OVMax= 1.40D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -117.641905501915 Delta-E= -0.009523825146 Rises=F Damp=F - DIIS: error= 1.07D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -117.641905501915 IErMin= 2 ErrMin= 1.07D-03 - ErrMax= 1.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.76D-04 BMatP= 5.47D-02 - IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02 - Coeff-Com: -0.129D+00 0.113D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.127D+00 0.113D+01 - Gap= 0.439 Goal= None Shift= 0.000 - Gap= 0.552 Goal= None Shift= 0.000 - RMSDP=4.56D-04 MaxDP=7.31D-03 DE=-9.52D-03 OVMax= 3.25D-03 - - Cycle 3 Pass 1 IDiag 1: - E= -117.642062253669 Delta-E= -0.000156751755 Rises=F Damp=F - DIIS: error= 6.70D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -117.642062253669 IErMin= 3 ErrMin= 6.70D-05 - ErrMax= 6.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-06 BMatP= 7.76D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.211D-01-0.200D+00 0.118D+01 - Coeff: 0.211D-01-0.200D+00 0.118D+01 - Gap= 0.439 Goal= None Shift= 0.000 - Gap= 0.552 Goal= None Shift= 0.000 - RMSDP=3.17D-05 MaxDP=4.11D-04 DE=-1.57D-04 OVMax= 4.69D-04 - - Cycle 4 Pass 1 IDiag 1: - E= -117.642063462544 Delta-E= -0.000001208874 Rises=F Damp=F - DIIS: error= 1.99D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -117.642063462544 IErMin= 4 ErrMin= 1.99D-05 - ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-07 BMatP= 2.66D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.138D-02-0.127D-01 0.726D-02 0.100D+01 - Coeff: 0.138D-02-0.127D-01 0.726D-02 0.100D+01 - Gap= 0.439 Goal= None Shift= 0.000 - Gap= 0.552 Goal= None Shift= 0.000 - RMSDP=5.93D-06 MaxDP=8.29D-05 DE=-1.21D-06 OVMax= 1.28D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -117.642063561630 Delta-E= -0.000000099086 Rises=F Damp=F - DIIS: error= 1.25D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -117.642063561630 IErMin= 5 ErrMin= 1.25D-05 - ErrMax= 1.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-08 BMatP= 1.96D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.357D-02 0.341D-01-0.209D+00 0.601D-02 0.117D+01 - Coeff: -0.357D-02 0.341D-01-0.209D+00 0.601D-02 0.117D+01 - Gap= 0.439 Goal= None Shift= 0.000 - Gap= 0.552 Goal= None Shift= 0.000 - RMSDP=3.51D-06 MaxDP=5.89D-05 DE=-9.91D-08 OVMax= 9.88D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -117.642063598266 Delta-E= -0.000000036636 Rises=F Damp=F - DIIS: error= 5.69D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -117.642063598266 IErMin= 6 ErrMin= 5.69D-06 - ErrMax= 5.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.78D-09 BMatP= 5.05D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.152D-02-0.145D-01 0.980D-01-0.146D+00-0.570D+00 0.163D+01 - Coeff: 0.152D-02-0.145D-01 0.980D-01-0.146D+00-0.570D+00 0.163D+01 - Gap= 0.439 Goal= None Shift= 0.000 - Gap= 0.552 Goal= None Shift= 0.000 - RMSDP=1.73D-06 MaxDP=3.22D-05 DE=-3.66D-08 OVMax= 4.86D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -117.642063607418 Delta-E= -0.000000009152 Rises=F Damp=F - DIIS: error= 1.86D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -117.642063607418 IErMin= 7 ErrMin= 1.86D-06 - ErrMax= 1.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.94D-10 BMatP= 8.78D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.218D-03-0.207D-02 0.106D-01 0.316D-01-0.546D-01-0.390D+00 - Coeff-Com: 0.140D+01 - Coeff: 0.218D-03-0.207D-02 0.106D-01 0.316D-01-0.546D-01-0.390D+00 - Coeff: 0.140D+01 - Gap= 0.439 Goal= None Shift= 0.000 - Gap= 0.552 Goal= None Shift= 0.000 - RMSDP=5.70D-07 MaxDP=1.30D-05 DE=-9.15D-09 OVMax= 1.57D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -117.642063608483 Delta-E= -0.000000001064 Rises=F Damp=F - DIIS: error= 4.69D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -117.642063608483 IErMin= 8 ErrMin= 4.69D-07 - ErrMax= 4.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-11 BMatP= 9.94D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.166D-03 0.158D-02-0.102D-01 0.890D-02 0.582D-01-0.927D-01 - Coeff-Com: -0.203D+00 0.124D+01 - Coeff: -0.166D-03 0.158D-02-0.102D-01 0.890D-02 0.582D-01-0.927D-01 - Coeff: -0.203D+00 0.124D+01 - Gap= 0.439 Goal= None Shift= 0.000 - Gap= 0.552 Goal= None Shift= 0.000 - RMSDP=2.24D-07 MaxDP=5.35D-06 DE=-1.06D-09 OVMax= 3.40D-06 - - Cycle 9 Pass 1 IDiag 1: - E= -117.642063608547 Delta-E= -0.000000000065 Rises=F Damp=F - DIIS: error= 1.99D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -117.642063608547 IErMin= 9 ErrMin= 1.99D-07 - ErrMax= 1.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-11 BMatP= 7.18D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.120D-04 0.115D-03-0.555D-03-0.342D-02 0.243D-02 0.452D-01 - Coeff-Com: -0.139D+00-0.303D-01 0.113D+01 - Coeff: -0.120D-04 0.115D-03-0.555D-03-0.342D-02 0.243D-02 0.452D-01 - Coeff: -0.139D+00-0.303D-01 0.113D+01 - Gap= 0.439 Goal= None Shift= 0.000 - Gap= 0.552 Goal= None Shift= 0.000 - RMSDP=5.83D-08 MaxDP=1.58D-06 DE=-6.47D-11 OVMax= 1.15D-06 - - Cycle 10 Pass 1 IDiag 1: - E= -117.642063608555 Delta-E= -0.000000000008 Rises=F Damp=F - DIIS: error= 8.86D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -117.642063608555 IErMin=10 ErrMin= 8.86D-08 - ErrMax= 8.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-12 BMatP= 1.03D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.314D-04-0.300D-03 0.198D-02-0.141D-02-0.111D-01 0.137D-01 - Coeff-Com: 0.478D-01-0.217D+00-0.884D-01 0.126D+01 - Coeff: 0.314D-04-0.300D-03 0.198D-02-0.141D-02-0.111D-01 0.137D-01 - Coeff: 0.478D-01-0.217D+00-0.884D-01 0.126D+01 - Gap= 0.439 Goal= None Shift= 0.000 - Gap= 0.552 Goal= None Shift= 0.000 - RMSDP=2.56D-08 MaxDP=4.20D-07 DE=-7.93D-12 OVMax= 6.59D-07 - - Cycle 11 Pass 1 IDiag 1: - E= -117.642063608558 Delta-E= -0.000000000002 Rises=F Damp=F - DIIS: error= 4.18D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -117.642063608558 IErMin=11 ErrMin= 4.18D-08 - ErrMax= 4.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-13 BMatP= 2.39D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.863D-05 0.834D-04-0.608D-03 0.110D-02 0.371D-02-0.139D-01 - Coeff-Com: 0.884D-02 0.937D-01-0.195D+00-0.532D+00 0.163D+01 - Coeff: -0.863D-05 0.834D-04-0.608D-03 0.110D-02 0.371D-02-0.139D-01 - Coeff: 0.884D-02 0.937D-01-0.195D+00-0.532D+00 0.163D+01 - Gap= 0.439 Goal= None Shift= 0.000 - Gap= 0.552 Goal= None Shift= 0.000 - RMSDP=1.76D-08 MaxDP=2.69D-07 DE=-2.36D-12 OVMax= 3.77D-07 - - Cycle 12 Pass 1 IDiag 1: - E= -117.642063608559 Delta-E= -0.000000000001 Rises=F Damp=F - DIIS: error= 1.25D-08 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -117.642063608559 IErMin=12 ErrMin= 1.25D-08 - ErrMax= 1.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-14 BMatP= 5.26D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.254D-05 0.239D-04-0.136D-03-0.760D-04 0.582D-03 0.199D-02 - Coeff-Com: -0.972D-02 0.333D-02 0.748D-01-0.194D-01-0.539D+00 0.149D+01 - Coeff: -0.254D-05 0.239D-04-0.136D-03-0.760D-04 0.582D-03 0.199D-02 - Coeff: -0.972D-02 0.333D-02 0.748D-01-0.194D-01-0.539D+00 0.149D+01 - Gap= 0.439 Goal= None Shift= 0.000 - Gap= 0.552 Goal= None Shift= 0.000 - RMSDP=5.72D-09 MaxDP=9.71D-08 DE=-9.66D-13 OVMax= 1.31D-07 - - SCF Done: E(UHF) = -117.642063609 A.U. after 12 cycles - NFock= 12 Conv=0.57D-08 -V/T= 2.0019 - = 0.0000 = 0.0000 = 0.5000 = 0.7629 S= 0.5064 - = 0.00000000000 - KE= 1.174141385027D+02 PE=-4.242378641381D+02 EE= 1.135746750214D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7629, after 0.7501 - Leave Link 502 at Sat Jun 26 10:44:28 2021, MaxMem= 3355443200 cpu: 3.7 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 10:44:28 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l801.exe) - Windowed orbitals will be sorted by symmetry type. - ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 - ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - Largest valence mixing into a core orbital is 1.81D-04 - Largest core mixing into a valence orbital is 3.35D-05 - Largest valence mixing into a core orbital is 2.12D-04 - Largest core mixing into a valence orbital is 3.71D-05 - Range of M.O.s used for correlation: 4 92 - NBasis= 92 NAE= 13 NBE= 12 NFC= 3 NFV= 0 - NROrb= 89 NOA= 10 NOB= 9 NVA= 79 NVB= 80 - - **** Warning!!: The largest alpha MO coefficient is 0.39180476D+02 - - - **** Warning!!: The largest beta MO coefficient is 0.38779984D+02 - - Leave Link 801 at Sat Jun 26 10:44:28 2021, MaxMem= 3355443200 cpu: 0.8 - (Enter /Local/ce_dana/g09/l804.exe) - Open-shell transformation, MDV= 3355443200 ITran=3 ISComp=1. - Semi-Direct transformation. - ModeAB= 2 MOrb= 10 LenV= 3354981892 - LASXX= 799330 LTotXX= 799330 LenRXX= 799330 - LTotAB= 824625 MaxLAS= 3807420 LenRXY= 3807420 - NonZer= 3913330 LenScr= 6603264 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 11210014 - MaxDsk= -1 SrtSym= F ITran= 3 - DoSDTr: NPSUse= 10 - JobTyp=1 Pass 1: I= 1 to 10. - (rs|ai) integrals will be sorted in core. - Complete sort for first half transformation. - First half transformation complete. - Begin second half transformation for I= 10. - Begin second half transformation for I= 10. - Complete sort for second half transformation. - Second half transformation complete. - ModeAB= 2 MOrb= 9 LenV= 3354981892 - LASXX= 658746 LTotXX= 658746 LenRXX= 3426678 - LTotAB= 142200 MaxLAS= 3426678 LenRXY= 142200 - NonZer= 3521997 LenScr= 6037504 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 9606382 - MaxDsk= -1 SrtSym= F ITran= 3 - DoSDTr: NPSUse= 10 - JobTyp=2 Pass 1: I= 1 to 9. - (rs|ai) integrals will be sorted in core. - Complete sort for first half transformation. - First half transformation complete. - Complete sort for second half transformation. - Second half transformation complete. - SymMOI: orbitals are not symmetric. - Spin components of T(2) and E(2): - alpha-alpha T2 = 0.1836435985D-01 E2= -0.5235734789D-01 - alpha-beta T2 = 0.1085432419D+00 E2= -0.3301058118D+00 - beta-beta T2 = 0.1423607583D-01 E2= -0.4047247643D-01 - ANorm= 0.1068243267D+01 - E2 = -0.4229356361D+00 EUMP2 = -0.11806499924468D+03 - (S**2,0)= 0.76289D+00 (S**2,1)= 0.75355D+00 - E(PUHF)= -0.11764533490D+03 E(PMP2)= -0.11806709135D+03 - Leave Link 804 at Sat Jun 26 10:44:31 2021, MaxMem= 3355443200 cpu: 20.8 - (Enter /Local/ce_dana/g09/l913.exe) - CIDS: MDV= 3355443200. - Frozen-core window: NFC= 3 NFV= 0. - IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 - Using original routines for 1st iteration, S=T. - Using DD4UQ or CC4UQ for 2nd and later iterations. - Keep R2 and R3 ints in memory in canonical form, NReq=19126960. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - UMP4 with singles,doubles and quadruples - ======================================== - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - E(PMP3)= -0.11810786886D+03 - MP4(R+Q)= 0.79507216D-02 - E3= -0.41630305D-01 EUMP3= -0.11810662955D+03 - E4(DQ)= -0.31175089D-02 UMP4(DQ)= -0.11810974706D+03 - E4(SDQ)= -0.54129683D-02 UMP4(SDQ)= -0.11811204252D+03 - VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: - E(VAR1)= -0.11804916917D+03 E(CISD,4)= -0.11806029855D+03 - Largest amplitude= 1.31D-02 - - S**2, projected HF & approx projected MPn energies after annihilation of - unwanted spin states (see manual for definitions): - - spins (S**2,0) (S**2,1) PUHF PMP2 PMP3 PMP4 - annihilated - s+1 0.74993 0.75002 -117.645335 -118.067091 -118.107869 - s+1,s+2 0.75000 0.75000 -117.645323 -118.067080 -118.107858 - s+1 to s+3 0.75000 0.75000 -117.645323 -118.067080 -118.107858 - s+1 to s+4 0.75000 0.75000 -117.645323 -118.067080 -118.107858 - s+1 to s+5 0.75000 0.75000 -117.645323 - s+1 to s+6 0.75000 0.75000 -117.645323 - - Discarding MO integrals. - Leave Link 913 at Sat Jun 26 10:44:36 2021, MaxMem= 3355443200 cpu: 9.4 - (Enter /Local/ce_dana/g09/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -11.23263 -11.22789 -11.22004 -1.06081 -0.92935 - Alpha occ. eigenvalues -- -0.80059 -0.63399 -0.59403 -0.55337 -0.52712 - Alpha occ. eigenvalues -- -0.49671 -0.47668 -0.34688 - Alpha virt. eigenvalues -- 0.09248 0.09465 0.10084 0.11598 0.13929 - Alpha virt. eigenvalues -- 0.14315 0.14892 0.15395 0.16911 0.18498 - Alpha virt. eigenvalues -- 0.20183 0.22549 0.33948 0.35121 0.35952 - Alpha virt. eigenvalues -- 0.38546 0.42206 0.45283 0.46559 0.47476 - Alpha virt. eigenvalues -- 0.49150 0.80790 0.82716 0.82972 0.84617 - Alpha virt. eigenvalues -- 0.87133 0.90517 0.92361 0.95293 1.00268 - Alpha virt. eigenvalues -- 1.07615 1.08445 1.09633 1.11158 1.16204 - Alpha virt. eigenvalues -- 1.17613 1.20696 1.25927 1.27339 1.30582 - Alpha virt. eigenvalues -- 1.42260 1.45054 1.52282 1.53682 1.69176 - Alpha virt. eigenvalues -- 1.73006 1.84319 1.86959 1.89822 1.96638 - Alpha virt. eigenvalues -- 2.00007 2.01434 2.04249 2.06919 2.10475 - Alpha virt. eigenvalues -- 2.12300 2.14107 2.16328 2.21175 2.24829 - Alpha virt. eigenvalues -- 2.31726 2.36846 2.43861 2.53179 2.55114 - Alpha virt. eigenvalues -- 2.59260 2.64396 2.66379 2.73866 2.91380 - Alpha virt. eigenvalues -- 2.95007 2.98959 3.04669 3.09016 3.13907 - Alpha virt. eigenvalues -- 3.27675 3.62588 3.82939 4.04954 - Beta occ. eigenvalues -- -11.23111 -11.21764 -11.20887 -1.03928 -0.88767 - Beta occ. eigenvalues -- -0.76958 -0.62629 -0.58363 -0.54457 -0.50425 - Beta occ. eigenvalues -- -0.48799 -0.47341 - Beta virt. eigenvalues -- 0.07842 0.09658 0.09964 0.11019 0.11911 - Beta virt. eigenvalues -- 0.14228 0.14443 0.15380 0.17076 0.18592 - Beta virt. eigenvalues -- 0.20135 0.22672 0.23322 0.34409 0.35433 - Beta virt. eigenvalues -- 0.37204 0.40497 0.42988 0.46078 0.47354 - Beta virt. eigenvalues -- 0.47965 0.49894 0.81451 0.83411 0.84010 - Beta virt. eigenvalues -- 0.86439 0.88641 0.93817 0.94169 1.00414 - Beta virt. eigenvalues -- 1.02207 1.07881 1.09648 1.10609 1.11805 - Beta virt. eigenvalues -- 1.17813 1.18190 1.21851 1.26293 1.28560 - Beta virt. eigenvalues -- 1.35089 1.43461 1.45768 1.52495 1.55662 - Beta virt. eigenvalues -- 1.70494 1.73046 1.84562 1.88219 1.90394 - Beta virt. eigenvalues -- 1.96992 2.01253 2.01928 2.05058 2.08703 - Beta virt. eigenvalues -- 2.11727 2.12443 2.14590 2.17186 2.22894 - Beta virt. eigenvalues -- 2.26374 2.32617 2.38311 2.44680 2.53602 - Beta virt. eigenvalues -- 2.55488 2.59831 2.64865 2.66607 2.74349 - Beta virt. eigenvalues -- 2.91490 2.95505 2.99188 3.05082 3.09237 - Beta virt. eigenvalues -- 3.14333 3.28199 3.64224 3.83897 4.05001 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 C 5.296558 0.296950 -0.041626 0.387243 0.389685 -0.034862 - 2 C 0.296950 4.728328 0.383224 -0.023304 -0.014645 0.398219 - 3 C -0.041626 0.383224 4.785390 0.012235 0.008316 -0.009191 - 4 H 0.387243 -0.023304 0.012235 0.539801 -0.023873 0.002817 - 5 H 0.389685 -0.014645 0.008316 -0.023873 0.530224 -0.004072 - 6 H -0.034862 0.398219 -0.009191 0.002817 -0.004072 0.580184 - 7 H -0.032778 0.415976 -0.037087 -0.002533 0.002241 -0.024277 - 8 H 0.000855 -0.023919 0.403466 -0.000016 0.000088 -0.003651 - 9 H 0.017476 -0.027645 0.394096 -0.000085 -0.000076 -0.003466 - 10 H -0.006157 -0.031318 0.418241 0.000764 0.000018 0.003675 - 7 8 9 10 - 1 C -0.032778 0.000855 0.017476 -0.006157 - 2 C 0.415976 -0.023919 -0.027645 -0.031318 - 3 C -0.037087 0.403466 0.394096 0.418241 - 4 H -0.002533 -0.000016 -0.000085 0.000764 - 5 H 0.002241 0.000088 -0.000076 0.000018 - 6 H -0.024277 -0.003651 -0.003466 0.003675 - 7 H 0.585572 0.003753 -0.003220 -0.003831 - 8 H 0.003753 0.573349 -0.023553 -0.025394 - 9 H -0.003220 -0.023553 0.575961 -0.024203 - 10 H -0.003831 -0.025394 -0.024203 0.575517 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 C 1.454171 -0.114694 -0.016793 0.017634 0.014978 -0.005787 - 2 C -0.114694 -0.110674 0.005871 -0.018724 -0.014815 0.007443 - 3 C -0.016793 0.005871 0.085678 -0.002634 -0.004081 -0.003451 - 4 H 0.017634 -0.018724 -0.002634 -0.092244 0.000731 -0.000123 - 5 H 0.014978 -0.014815 -0.004081 0.000731 -0.094086 0.000877 - 6 H -0.005787 0.007443 -0.003451 -0.000123 0.000877 0.008619 - 7 H -0.020669 0.017103 -0.011315 0.000923 -0.000082 0.000541 - 8 H 0.002309 0.000237 -0.002197 0.000022 -0.000053 -0.000002 - 9 H 0.002141 -0.000396 -0.005228 -0.000006 0.000002 0.000217 - 10 H -0.001326 0.002284 -0.000221 -0.000074 0.000023 -0.000012 - 7 8 9 10 - 1 C -0.020669 0.002309 0.002141 -0.001326 - 2 C 0.017103 0.000237 -0.000396 0.002284 - 3 C -0.011315 -0.002197 -0.005228 -0.000221 - 4 H 0.000923 0.000022 -0.000006 -0.000074 - 5 H -0.000082 -0.000053 0.000002 0.000023 - 6 H 0.000541 -0.000002 0.000217 -0.000012 - 7 H 0.045794 0.000081 0.001352 -0.000309 - 8 H 0.000081 -0.004637 0.000561 0.000139 - 9 H 0.001352 0.000561 0.007455 -0.000117 - 10 H -0.000309 0.000139 -0.000117 -0.004794 - Mulliken charges and spin densities: - 1 2 - 1 C -0.273344 1.331963 - 2 C -0.101867 -0.226365 - 3 C -0.317064 0.045629 - 4 H 0.106951 -0.094495 - 5 H 0.112094 -0.096506 - 6 H 0.094623 0.008321 - 7 H 0.096184 0.033419 - 8 H 0.095021 -0.003540 - 9 H 0.094715 0.005981 - 10 H 0.092689 -0.004408 - Sum of Mulliken charges = 0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 C -0.054300 1.140963 - 2 C 0.088940 -0.184625 - 3 C -0.034640 0.043662 - Electronic spatial extent (au): = 213.5794 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -0.1767 Y= 0.0611 Z= 0.0305 Tot= 0.1894 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -22.1496 YY= -21.6897 ZZ= -20.6252 - XY= -0.6141 XZ= 0.4079 YZ= 0.5086 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= -0.6614 YY= -0.2015 ZZ= 0.8629 - XY= -0.6141 XZ= 0.4079 YZ= 0.5086 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= -2.0156 YYY= 0.8823 ZZZ= 0.1778 XYY= -0.7482 - XXY= -0.5069 XXZ= 1.2134 XZZ= 0.5980 YZZ= -0.1787 - YYZ= -0.5658 XYZ= 0.6760 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -200.2816 YYYY= -67.4890 ZZZZ= -42.7549 XXXY= -5.1849 - XXXZ= 3.9628 YYYX= -0.1161 YYYZ= 1.8071 ZZZX= 0.6949 - ZZZY= 0.4690 XXYY= -43.8514 XXZZ= -38.5263 YYZZ= -16.6630 - XXYZ= 0.9758 YYXZ= -0.6453 ZZXY= -0.1194 - N-N= 7.560698700544D+01 E-N=-4.242378637979D+02 KE= 1.174141385027D+02 - Leave Link 601 at Sat Jun 26 10:44:36 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l9999.exe) - - Test job not archived. - 1\1\GINC-TECH-WN096\SP\UMP4SDQ-FC\CBSB4\C3H7(2)\ALONGD\26-Jun-2021\0\\ - #P Geom=AllCheck Guess=TCheck SCRF=Check Test MP4SDQ/CBSB4\\TS0\\0,2\C - ,0,1.3657313526,0.2217918182,-0.279566455\C,0,0.1234723002,-0.35081050 - 31,0.3126974105\C,0,-0.7808735902,0.7070430502,0.9866446644\H,0,2.1465 - 976106,0.6166686112,0.3608721226\H,0,1.4817067528,0.3468453763,-1.3488 - 792874\H,0,-0.4527310128,-0.8740231539,-0.4567988707\H,0,0.3851065074, - -1.1028458116,1.0700696608\H,0,-1.1126726881,1.4563364702,0.2634017243 - \H,0,-1.6672500414,0.2380066684,1.4242388118\H,0,-0.2447031911,1.22763 - 94743,1.7848682187\\Version=ES64L-G09RevD.01\State=2-A\HF=-117.6420636 - \MP2=-118.0649992\MP3=-118.1066295\MP4D=-118.1176978\MP4DQ=-118.109747 - 1\MP4SDQ=-118.1120425\PUHF=-117.6453349\PMP2-0=-118.0670913\PMP3-0=-11 - 8.1078689\S2=0.762891\S2-1=0.75355\S2A=0.750111\RMSD=5.717e-09\PG=C01 - [X(C3H7)]\\@ - - - Other things may change us, but we start and end with family. - -- Anthony Brandt - Leave Link 9999 at Sat Jun 26 10:44:36 2021, MaxMem= 3355443200 cpu: 0.1 - Job cpu time: 0 days 0 hours 0 minutes 37.3 seconds. - File lengths (MBytes): RWF= 225 Int= 0 D2E= 0 Chk= 4 Scr= 1 - Normal termination of Gaussian 09 at Sat Jun 26 10:44:36 2021. - (Enter /Local/ce_dana/g09/l1.exe) - Link1: Proceeding to internal job step number 5. - ---------------------------------------------------------------------- - #P Geom=AllCheck Guess=TCheck SCRF=Check Test MP2/CBSB3 CBSExtrap=(NMi - n=10,MinPop) - ---------------------------------------------------------------------- - 1/5=1,6=100,7=10,8=5,11=1,29=7,38=1,40=1/1; - 2/12=2,40=1/2; - 3/5=12,11=9,14=-4,16=1,25=1,30=1,70=2,75=-5,116=-2/1,2,3; - 4/5=101/1; - 5/5=2,8=3,13=1,32=2,87=12/2,8; - 8/10=1,87=12/1; - 9/16=-3,75=2,81=10,83=4,87=12/6,4; - 6/7=2,8=2,9=2,10=2/1; - 99/5=1,9=1/99; - Leave Link 1 at Sat Jun 26 10:44:36 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l101.exe) - Structure from the checkpoint file: "check.chk" - --- - TS0 - --- - Charge = 0 Multiplicity = 2 - Redundant internal coordinates found in file. - C,0,1.3657313526,0.2217918182,-0.279566455 - C,0,0.1234723002,-0.3508105031,0.3126974105 - C,0,-0.7808735902,0.7070430502,0.9866446644 - H,0,2.1465976106,0.6166686112,0.3608721226 - H,0,1.4817067528,0.3468453763,-1.3488792874 - H,0,-0.4527310128,-0.8740231539,-0.4567988707 - H,0,0.3851065074,-1.1028458116,1.0700696608 - H,0,-1.1126726881,1.4563364702,0.2634017243 - H,0,-1.6672500414,0.2380066684,1.4242388118 - H,0,-0.2447031911,1.2276394743,1.7848682187 - Recover connectivity data from disk. - NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 12 12 12 1 1 1 1 1 1 1 - AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 0 1 1 1 1 1 1 1 - AtZEff= -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Sat Jun 26 10:44:37 2021, MaxMem= 3355443200 cpu: 0.6 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.365731 0.221792 -0.279566 - 2 6 0 0.123472 -0.350811 0.312697 - 3 6 0 -0.780874 0.707043 0.986645 - 4 1 0 2.146598 0.616669 0.360872 - 5 1 0 1.481707 0.346845 -1.348879 - 6 1 0 -0.452731 -0.874023 -0.456799 - 7 1 0 0.385107 -1.102846 1.070070 - 8 1 0 -1.112673 1.456336 0.263402 - 9 1 0 -1.667250 0.238007 1.424239 - 10 1 0 -0.244703 1.227639 1.784868 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.490590 0.000000 - 3 C 2.539030 1.546318 0.000000 - 4 H 1.084362 2.243072 2.994970 0.000000 - 5 H 1.082829 2.256626 3.271649 1.854221 0.000000 - 6 H 2.130499 1.094480 2.165866 3.106003 2.455275 - 7 H 2.130213 1.098919 2.154569 2.561746 3.025798 - 8 H 2.821596 2.190038 1.092983 3.367103 3.249804 - 9 H 3.478820 2.188359 1.094142 3.977382 4.197375 - 10 H 2.804839 2.189599 1.093462 2.849451 3.684652 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.756604 0.000000 - 8 H 2.526814 3.073023 0.000000 - 9 H 2.499994 2.476992 1.771843 0.000000 - 10 H 3.079827 2.517689 1.766503 1.770047 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 8.77D-16 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.317579 -0.251128 0.010824 - 2 6 0 0.072244 0.565009 -0.059320 - 3 6 0 -1.221116 -0.276266 0.043521 - 4 1 0 1.579149 -0.922506 -0.799531 - 5 1 0 1.936704 -0.270336 0.898987 - 6 1 0 0.071612 1.318027 0.734940 - 7 1 0 0.041770 1.115833 -1.009733 - 8 1 0 -1.266610 -0.809286 0.996637 - 9 1 0 -2.106518 0.361845 -0.034107 - 10 1 0 -1.268346 -1.019266 -0.757341 - --------------------------------------------------------------------- - Rotational constants (GHZ): 31.6804887 8.7980329 7.8882283 - Leave Link 202 at Sat Jun 26 10:44:37 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: CBSB3 (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 187 symmetry adapted cartesian basis functions of A symmetry. - There are 172 symmetry adapted basis functions of A symmetry. - 172 basis functions, 240 primitive gaussians, 187 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 75.6069870054 Hartrees. - IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 10:44:37 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 172 RedAO= T EigKep= 7.20D-05 NBF= 172 - NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 - Leave Link 302 at Sat Jun 26 10:44:37 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 10:44:37 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7631 S= 0.5065 - Leave Link 401 at Sat Jun 26 10:44:37 2021, MaxMem= 3355443200 cpu: 0.4 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=224806103. - IVT= 114099 IEndB= 114099 NGot= 3355443200 MDV= 3133959340 - LenX= 3133959340 LenY= 3133923930 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -117.665754740757 - DIIS: error= 1.29D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -117.665754740757 IErMin= 1 ErrMin= 1.29D-02 - ErrMax= 1.29D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.20D-02 BMatP= 7.20D-02 - IDIUse=3 WtCom= 8.71D-01 WtEn= 1.29D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.570 Goal= None Shift= 0.000 - Gap= 0.696 Goal= None Shift= 0.000 - GapD= 0.570 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. - RMSDP=2.57D-03 MaxDP=8.52D-02 OVMax= 1.13D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -117.671335634253 Delta-E= -0.005580893496 Rises=F Damp=F - DIIS: error= 6.00D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -117.671335634253 IErMin= 2 ErrMin= 6.00D-04 - ErrMax= 6.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-04 BMatP= 7.20D-02 - IDIUse=3 WtCom= 9.94D-01 WtEn= 6.00D-03 - Coeff-Com: -0.583D-01 0.106D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.580D-01 0.106D+01 - Gap= 0.392 Goal= None Shift= 0.000 - Gap= 0.518 Goal= None Shift= 0.000 - RMSDP=3.76D-04 MaxDP=1.42D-02 DE=-5.58D-03 OVMax= 2.51D-03 - - Cycle 3 Pass 1 IDiag 1: - E= -117.671412590815 Delta-E= -0.000076956561 Rises=F Damp=F - DIIS: error= 1.47D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -117.671412590815 IErMin= 3 ErrMin= 1.47D-04 - ErrMax= 1.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.31D-06 BMatP= 3.97D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.47D-03 - Coeff-Com: 0.316D-03-0.555D-01 0.106D+01 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.315D-03-0.554D-01 0.106D+01 - Gap= 0.393 Goal= None Shift= 0.000 - Gap= 0.519 Goal= None Shift= 0.000 - RMSDP=4.11D-05 MaxDP=1.61D-03 DE=-7.70D-05 OVMax= 5.71D-04 - - Cycle 4 Pass 1 IDiag 1: - E= -117.671415603026 Delta-E= -0.000003012212 Rises=F Damp=F - DIIS: error= 4.97D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -117.671415603026 IErMin= 4 ErrMin= 4.97D-05 - ErrMax= 4.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-06 BMatP= 9.31D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.279D-02-0.605D-01 0.224D+00 0.834D+00 - Coeff: 0.279D-02-0.605D-01 0.224D+00 0.834D+00 - Gap= 0.393 Goal= None Shift= 0.000 - Gap= 0.519 Goal= None Shift= 0.000 - RMSDP=6.95D-06 MaxDP=1.99D-04 DE=-3.01D-06 OVMax= 2.21D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -117.671416052140 Delta-E= -0.000000449114 Rises=F Damp=F - DIIS: error= 1.34D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -117.671416052140 IErMin= 5 ErrMin= 1.34D-05 - ErrMax= 1.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-08 BMatP= 1.36D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.558D-03 0.147D-01-0.109D+00-0.157D+00 0.125D+01 - Coeff: -0.558D-03 0.147D-01-0.109D+00-0.157D+00 0.125D+01 - Gap= 0.393 Goal= None Shift= 0.000 - Gap= 0.519 Goal= None Shift= 0.000 - RMSDP=3.29D-06 MaxDP=8.18D-05 DE=-4.49D-07 OVMax= 1.05D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -117.671416118556 Delta-E= -0.000000066415 Rises=F Damp=F - DIIS: error= 6.57D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -117.671416118556 IErMin= 6 ErrMin= 6.57D-06 - ErrMax= 6.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-08 BMatP= 9.38D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.164D-03 0.322D-02-0.583D-02-0.423D-01-0.164D+00 0.121D+01 - Coeff: -0.164D-03 0.322D-02-0.583D-02-0.423D-01-0.164D+00 0.121D+01 - Gap= 0.393 Goal= None Shift= 0.000 - Gap= 0.519 Goal= None Shift= 0.000 - RMSDP=9.68D-07 MaxDP=3.50D-05 DE=-6.64D-08 OVMax= 4.40D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -117.671416132981 Delta-E= -0.000000014425 Rises=F Damp=F - DIIS: error= 2.88D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -117.671416132981 IErMin= 7 ErrMin= 2.88D-06 - ErrMax= 2.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-09 BMatP= 1.82D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.204D-03-0.511D-02 0.348D-01 0.589D-01-0.361D+00-0.244D+00 - Coeff-Com: 0.152D+01 - Coeff: 0.204D-03-0.511D-02 0.348D-01 0.589D-01-0.361D+00-0.244D+00 - Coeff: 0.152D+01 - Gap= 0.393 Goal= None Shift= 0.000 - Gap= 0.519 Goal= None Shift= 0.000 - RMSDP=6.42D-07 MaxDP=2.40D-05 DE=-1.44D-08 OVMax= 3.73D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -117.671416138202 Delta-E= -0.000000005222 Rises=F Damp=F - DIIS: error= 9.93D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -117.671416138202 IErMin= 8 ErrMin= 9.93D-07 - ErrMax= 9.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-10 BMatP= 5.04D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.248D-04 0.731D-03-0.720D-02-0.921D-02 0.108D+00-0.982D-01 - Coeff-Com: -0.346D+00 0.135D+01 - Coeff: -0.248D-04 0.731D-03-0.720D-02-0.921D-02 0.108D+00-0.982D-01 - Coeff: -0.346D+00 0.135D+01 - Gap= 0.393 Goal= None Shift= 0.000 - Gap= 0.519 Goal= None Shift= 0.000 - RMSDP=2.09D-07 MaxDP=6.82D-06 DE=-5.22D-09 OVMax= 8.26D-06 - - Cycle 9 Pass 1 IDiag 1: - E= -117.671416138562 Delta-E= -0.000000000360 Rises=F Damp=F - DIIS: error= 3.49D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -117.671416138562 IErMin= 9 ErrMin= 3.49D-07 - ErrMax= 3.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-11 BMatP= 4.03D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.173D-04 0.421D-03-0.270D-02-0.510D-02 0.263D-01 0.336D-01 - Coeff-Com: -0.117D+00-0.132D+00 0.120D+01 - Coeff: -0.173D-04 0.421D-03-0.270D-02-0.510D-02 0.263D-01 0.336D-01 - Coeff: -0.117D+00-0.132D+00 0.120D+01 - Gap= 0.393 Goal= None Shift= 0.000 - Gap= 0.519 Goal= None Shift= 0.000 - RMSDP=7.47D-08 MaxDP=3.22D-06 DE=-3.60D-10 OVMax= 2.36D-06 - - Cycle 10 Pass 1 IDiag 1: - E= -117.671416138592 Delta-E= -0.000000000029 Rises=F Damp=F - DIIS: error= 1.32D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -117.671416138592 IErMin=10 ErrMin= 1.32D-07 - ErrMax= 1.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-12 BMatP= 3.51D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.106D-04-0.271D-03 0.195D-02 0.330D-02-0.229D-01-0.589D-02 - Coeff-Com: 0.891D-01-0.736D-01-0.589D+00 0.160D+01 - Coeff: 0.106D-04-0.271D-03 0.195D-02 0.330D-02-0.229D-01-0.589D-02 - Coeff: 0.891D-01-0.736D-01-0.589D+00 0.160D+01 - Gap= 0.393 Goal= None Shift= 0.000 - Gap= 0.519 Goal= None Shift= 0.000 - RMSDP=3.16D-08 MaxDP=1.34D-06 DE=-2.93D-11 OVMax= 1.24D-06 - - Cycle 11 Pass 1 IDiag 1: - E= -117.671416138596 Delta-E= -0.000000000005 Rises=F Damp=F - DIIS: error= 4.91D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -117.671416138596 IErMin=11 ErrMin= 4.91D-08 - ErrMax= 4.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.71D-13 BMatP= 5.88D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.350D-05 0.928D-04-0.725D-03-0.111D-02 0.907D-02-0.777D-03 - Coeff-Com: -0.351D-01 0.620D-01 0.158D+00-0.891D+00 0.170D+01 - Coeff: -0.350D-05 0.928D-04-0.725D-03-0.111D-02 0.907D-02-0.777D-03 - Coeff: -0.351D-01 0.620D-01 0.158D+00-0.891D+00 0.170D+01 - Gap= 0.393 Goal= None Shift= 0.000 - Gap= 0.519 Goal= None Shift= 0.000 - RMSDP=1.03D-08 MaxDP=4.79D-07 DE=-4.55D-12 OVMax= 6.05D-07 - - Cycle 12 Pass 1 IDiag 1: - E= -117.671416138599 Delta-E= -0.000000000003 Rises=F Damp=F - DIIS: error= 1.21D-08 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -117.671416138599 IErMin=12 ErrMin= 1.21D-08 - ErrMax= 1.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-13 BMatP= 9.71D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.112D-06 0.174D-05 0.123D-04-0.251D-04-0.385D-03 0.120D-02 - Coeff-Com: 0.131D-02-0.152D-01 0.295D-01 0.113D+00-0.696D+00 0.157D+01 - Coeff: -0.112D-06 0.174D-05 0.123D-04-0.251D-04-0.385D-03 0.120D-02 - Coeff: 0.131D-02-0.152D-01 0.295D-01 0.113D+00-0.696D+00 0.157D+01 - Gap= 0.393 Goal= None Shift= 0.000 - Gap= 0.519 Goal= None Shift= 0.000 - RMSDP=4.27D-09 MaxDP=1.92D-07 DE=-3.27D-12 OVMax= 2.10D-07 - - SCF Done: E(UHF) = -117.671416139 A.U. after 12 cycles - NFock= 12 Conv=0.43D-08 -V/T= 2.0009 - = 0.0000 = 0.0000 = 0.5000 = 0.7635 S= 0.5067 - = 0.00000000000 - KE= 1.175660228754D+02 PE=-4.244900129295D+02 EE= 1.136455869101D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7635, after 0.7501 - Leave Link 502 at Sat Jun 26 10:44:44 2021, MaxMem= 3355443200 cpu: 20.4 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 10:44:44 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l801.exe) - ExpMin= 3.60D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 - ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - Largest valence mixing into a core orbital is 1.27D-04 - Largest core mixing into a valence orbital is 3.04D-05 - Largest valence mixing into a core orbital is 1.54D-04 - Largest core mixing into a valence orbital is 3.61D-05 - Range of M.O.s used for correlation: 4 172 - NBasis= 172 NAE= 13 NBE= 12 NFC= 3 NFV= 0 - NROrb= 169 NOA= 10 NOB= 9 NVA= 159 NVB= 160 - - **** Warning!!: The largest alpha MO coefficient is 0.38514898D+02 - - - **** Warning!!: The largest beta MO coefficient is 0.37497584D+02 - - Leave Link 801 at Sat Jun 26 10:44:44 2021, MaxMem= 3355443200 cpu: 1.1 - (Enter /Local/ce_dana/g09/l906.exe) - FulOut=F Deriv=F AODrv=F NAtomX= 10 - MMem= 0 MDisk= 10 MDiskD= 10 - W3Min= 598400 MinDsk= 603330 NBas6D= 187 - NBas2D= 17917 NTT= 17578 LW2= 2000000 - MDV= 3355207808 MDiskM= 89657 NBas2p= 17892 - Disk-based method using OVN memory for 10 occupieds at a time. - Permanent disk used for amplitudes and integrals= 6625530 words. - Estimated scratch disk usage= 95731968 words. - IMap= 1 2 3 4 5 6 7 8 9 10 - Actual scratch disk usage= 71886360 words. - JobTyp=2 Pass 1: I= 1 to 10 NPSUse= 10 ParTrn=T ParDer=T DoDerP=F. - (rs|ai) integrals will be sorted in core. - IMap= 1 2 3 4 5 6 7 8 9 - Actual scratch disk usage= 72323328 words. - JobTyp=3 Pass 1: I= 1 to 9 NPSUse= 10 ParTrn=T ParDer=T DoDerP=F. - (rs|ai) integrals will be sorted in core. - Spin components of T(2) and E(2): - alpha-alpha T2 = 0.2054270725D-01 E2= -0.6047995157D-01 - alpha-beta T2 = 0.1190062949D+00 E2= -0.3865484319D+00 - beta-beta T2 = 0.1565422613D-01 E2= -0.4597486528D-01 - The integrals were generated 2 times. - (S**2,0)= 0.76345D+00 (S**2,1)= 0.75362D+00 - E(PUHF)= -0.11767489058D+03 E(PMP2)= -0.11816663012D+03 - ANorm= 0.1074803809D+01 - E2 = -0.4930032487D+00 EUMP2 = -0.11816441938731D+03 - Leave Link 906 at Sat Jun 26 10:44:51 2021, MaxMem= 3355443200 cpu: 33.0 - (Enter /Local/ce_dana/g09/l904.exe) - - Complete Basis Set (CBS) Extrapolation: - M. R. Nyden and G. A. Petersson, JCP 75, 1843 (1981) - G. A. Petersson and M. A. Al-Laham, JCP 94, 6081 (1991) - G. A. Petersson, T. Tensfeldt, and J. A. Montgomery, JCP 94, 6091 (1991) - J. A. Montgomery, J. W. Ochterski, and G. A. Petersson, JCP 101, 5900 (1994) - - Available Memory in CBS = 3355443200 - Minimum Number of PNO for Extrapolation = 10 - Absolute Overlaps: IRadAn = 5 - LocTrn: ILocal=3 LocCor=F DoCore=F. - LocMO: Using population method - Initial Trace= 0.90000000D+01 Initial TraceA= 0.34765637D+01 - RMSG= 0.18062624D-09 - LocMO: Using population method - Initial Trace= 0.90000000D+01 Initial TraceA= 0.33453815D+01 - RMSG= 0.14055827D-08 - = 0.0000 = 0.0000 = 0.5000 = 0.7635 S= 0.5067 S2Cor= 0.0144 - There are a total of 227564 grid points. - ElSum from orbitals= 24.9999991136 - E2(CBS)= -0.541793 CBS-Int= 0.017431 OIii= 4.660959 - Leave Link 904 at Sat Jun 26 10:44:56 2021, MaxMem= 3355443200 cpu: 19.1 - (Enter /Local/ce_dana/g09/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -11.22592 -11.22170 -11.21392 -1.05956 -0.92816 - Alpha occ. eigenvalues -- -0.79973 -0.63365 -0.59395 -0.55325 -0.52716 - Alpha occ. eigenvalues -- -0.49687 -0.47710 -0.34765 - Alpha virt. eigenvalues -- 0.04535 0.05959 0.06053 0.06250 0.08699 - Alpha virt. eigenvalues -- 0.08945 0.09572 0.13883 0.14035 0.16487 - Alpha virt. eigenvalues -- 0.17491 0.17846 0.18308 0.19844 0.20486 - Alpha virt. eigenvalues -- 0.20915 0.21797 0.22277 0.24159 0.28748 - Alpha virt. eigenvalues -- 0.30103 0.30929 0.32404 0.36740 0.37564 - Alpha virt. eigenvalues -- 0.41008 0.44017 0.44779 0.55403 0.56403 - Alpha virt. eigenvalues -- 0.57609 0.60203 0.63017 0.66990 0.68510 - Alpha virt. eigenvalues -- 0.70471 0.71632 0.72461 0.73591 0.76189 - Alpha virt. eigenvalues -- 0.77514 0.78524 0.78768 0.79944 0.81148 - Alpha virt. eigenvalues -- 0.84174 0.85850 0.92346 0.95235 0.97468 - Alpha virt. eigenvalues -- 0.98701 1.03812 1.08056 1.12416 1.15094 - Alpha virt. eigenvalues -- 1.18465 1.21905 1.26737 1.30361 1.33225 - Alpha virt. eigenvalues -- 1.35299 1.36658 1.39527 1.40520 1.43590 - Alpha virt. eigenvalues -- 1.47185 1.49735 1.49959 1.53194 1.59718 - Alpha virt. eigenvalues -- 1.62000 1.63315 1.65779 1.67784 1.69230 - Alpha virt. eigenvalues -- 1.71032 1.73420 1.75562 1.77893 1.82436 - Alpha virt. eigenvalues -- 1.86722 1.87474 1.93482 2.71366 2.74868 - Alpha virt. eigenvalues -- 2.79254 2.84709 2.87195 2.90108 2.95158 - Alpha virt. eigenvalues -- 3.01615 3.09491 3.14687 3.15576 3.19193 - Alpha virt. eigenvalues -- 3.23564 3.26912 3.27707 3.29785 3.32843 - Alpha virt. eigenvalues -- 3.38362 3.40793 3.42416 3.45942 3.50046 - Alpha virt. eigenvalues -- 3.53184 3.56140 3.59622 3.61617 3.65675 - Alpha virt. eigenvalues -- 3.69717 3.71373 3.71435 3.77580 3.80789 - Alpha virt. eigenvalues -- 3.88443 3.91016 3.95883 4.02612 4.03680 - Alpha virt. eigenvalues -- 4.08134 4.15250 4.20669 4.21892 4.28341 - Alpha virt. eigenvalues -- 4.33262 4.34327 4.35777 4.39357 4.40258 - Alpha virt. eigenvalues -- 4.49299 4.50795 4.54430 4.55919 4.56395 - Alpha virt. eigenvalues -- 4.62377 4.65565 4.70638 4.71457 4.75071 - Alpha virt. eigenvalues -- 4.83339 4.84306 4.90708 4.93951 4.95099 - Alpha virt. eigenvalues -- 4.98233 5.08138 5.38030 5.40133 5.64289 - Alpha virt. eigenvalues -- 5.83881 5.99007 6.04775 6.06896 6.13618 - Alpha virt. eigenvalues -- 6.16749 25.29564 25.44283 25.54745 - Beta occ. eigenvalues -- -11.22494 -11.21149 -11.20205 -1.03813 -0.88677 - Beta occ. eigenvalues -- -0.76904 -0.62648 -0.58376 -0.54501 -0.50424 - Beta occ. eigenvalues -- -0.48835 -0.47391 - Beta virt. eigenvalues -- 0.04472 0.05830 0.06117 0.06140 0.08695 - Beta virt. eigenvalues -- 0.08929 0.09597 0.10165 0.14153 0.15940 - Beta virt. eigenvalues -- 0.17159 0.17924 0.18308 0.19013 0.20126 - Beta virt. eigenvalues -- 0.20966 0.21968 0.22712 0.23154 0.24962 - Beta virt. eigenvalues -- 0.29720 0.30561 0.31220 0.33233 0.36890 - Beta virt. eigenvalues -- 0.38213 0.41198 0.44422 0.45876 0.56026 - Beta virt. eigenvalues -- 0.56651 0.57800 0.60553 0.64305 0.68624 - Beta virt. eigenvalues -- 0.70531 0.71477 0.72061 0.74722 0.76693 - Beta virt. eigenvalues -- 0.78378 0.79517 0.80048 0.80876 0.81587 - Beta virt. eigenvalues -- 0.82938 0.84675 0.87049 0.92897 0.95832 - Beta virt. eigenvalues -- 0.97681 0.99331 1.05269 1.08227 1.13118 - Beta virt. eigenvalues -- 1.16002 1.19776 1.22381 1.28035 1.30628 - Beta virt. eigenvalues -- 1.33645 1.35494 1.37060 1.40026 1.42220 - Beta virt. eigenvalues -- 1.44414 1.47718 1.50410 1.50961 1.54268 - Beta virt. eigenvalues -- 1.60242 1.62794 1.63468 1.66285 1.68212 - Beta virt. eigenvalues -- 1.69810 1.71452 1.73786 1.75868 1.78949 - Beta virt. eigenvalues -- 1.82704 1.87278 1.87946 1.93715 2.72038 - Beta virt. eigenvalues -- 2.75106 2.79767 2.85599 2.87763 2.90387 - Beta virt. eigenvalues -- 2.96178 3.02894 3.11942 3.15825 3.19046 - Beta virt. eigenvalues -- 3.20663 3.24222 3.27677 3.29999 3.31841 - Beta virt. eigenvalues -- 3.34708 3.39547 3.42085 3.43973 3.47210 - Beta virt. eigenvalues -- 3.50886 3.54158 3.57890 3.60976 3.64163 - Beta virt. eigenvalues -- 3.66233 3.70440 3.71811 3.73357 3.78808 - Beta virt. eigenvalues -- 3.82386 3.89567 3.92956 3.97510 4.02661 - Beta virt. eigenvalues -- 4.03901 4.08565 4.15529 4.20759 4.22427 - Beta virt. eigenvalues -- 4.28778 4.33517 4.34645 4.36063 4.39527 - Beta virt. eigenvalues -- 4.40626 4.49753 4.51261 4.54811 4.56429 - Beta virt. eigenvalues -- 4.56644 4.62504 4.65704 4.71021 4.71781 - Beta virt. eigenvalues -- 4.75584 4.83682 4.84778 4.91089 4.94239 - Beta virt. eigenvalues -- 4.95360 4.98448 5.08492 5.38255 5.40531 - Beta virt. eigenvalues -- 5.64780 5.84039 5.99412 6.05081 6.06964 - Beta virt. eigenvalues -- 6.13747 6.16810 25.30457 25.44682 25.55029 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 C 5.293229 0.197016 0.049196 0.405945 0.422449 -0.047590 - 2 C 0.197016 4.632174 0.251970 -0.021859 -0.021563 0.460156 - 3 C 0.049196 0.251970 4.730769 -0.000839 -0.000334 -0.032895 - 4 H 0.405945 -0.021859 -0.000839 0.580381 -0.030737 0.005856 - 5 H 0.422449 -0.021563 -0.000334 -0.030737 0.563353 -0.008522 - 6 H -0.047590 0.460156 -0.032895 0.005856 -0.008522 0.636475 - 7 H -0.052070 0.468454 -0.050282 -0.006733 0.005066 -0.044049 - 8 H -0.004137 -0.029106 0.430809 0.000082 -0.000235 -0.006091 - 9 H -0.003584 -0.016635 0.404326 0.000209 -0.000274 -0.003343 - 10 H -0.011921 -0.031621 0.437226 -0.000676 0.000821 0.004176 - 7 8 9 10 - 1 C -0.052070 -0.004137 -0.003584 -0.011921 - 2 C 0.468454 -0.029106 -0.016635 -0.031621 - 3 C -0.050282 0.430809 0.404326 0.437226 - 4 H -0.006733 0.000082 0.000209 -0.000676 - 5 H 0.005066 -0.000235 -0.000274 0.000821 - 6 H -0.044049 -0.006091 -0.003343 0.004176 - 7 H 0.656033 0.004925 -0.001569 -0.007531 - 8 H 0.004925 0.624905 -0.033553 -0.037512 - 9 H -0.001569 -0.033553 0.637070 -0.033754 - 10 H -0.007531 -0.037512 -0.033754 0.626277 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 C 1.325086 -0.087352 -0.021526 0.021814 0.014944 -0.003226 - 2 C -0.087352 -0.062384 0.007732 -0.017995 -0.004063 0.002672 - 3 C -0.021526 0.007732 0.083908 0.002650 -0.002720 -0.002903 - 4 H 0.021814 -0.017995 0.002650 -0.094631 0.005230 -0.000376 - 5 H 0.014944 -0.004063 -0.002720 0.005230 -0.097785 0.002140 - 6 H -0.003226 0.002672 -0.002903 -0.000376 0.002140 0.006542 - 7 H -0.020617 0.008131 -0.016241 0.003675 -0.001407 0.002467 - 8 H 0.001431 0.000787 -0.000170 0.000072 -0.000564 -0.000002 - 9 H 0.002251 0.000674 -0.004636 -0.000328 0.000087 0.000159 - 10 H -0.002343 0.002859 0.001589 -0.000620 0.000291 -0.000194 - 7 8 9 10 - 1 C -0.020617 0.001431 0.002251 -0.002343 - 2 C 0.008131 0.000787 0.000674 0.002859 - 3 C -0.016241 -0.000170 -0.004636 0.001589 - 4 H 0.003675 0.000072 -0.000328 -0.000620 - 5 H -0.001407 -0.000564 0.000087 0.000291 - 6 H 0.002467 -0.000002 0.000159 -0.000194 - 7 H 0.055100 -0.000483 0.003860 -0.001562 - 8 H -0.000483 -0.006500 0.000099 -0.000265 - 9 H 0.003860 0.000099 0.005794 -0.000815 - 10 H -0.001562 -0.000265 -0.000815 -0.005549 - Mulliken charges and spin densities: - 1 2 - 1 C -0.248534 1.230464 - 2 C 0.111015 -0.148938 - 3 C -0.219946 0.047682 - 4 H 0.068370 -0.080509 - 5 H 0.069976 -0.083846 - 6 H 0.035827 0.007280 - 7 H 0.027757 0.032924 - 8 H 0.049913 -0.005595 - 9 H 0.051107 0.007146 - 10 H 0.054515 -0.006608 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 C -0.110188 1.066109 - 2 C 0.174599 -0.108734 - 3 C -0.064411 0.042625 - Electronic spatial extent (au): = 213.3801 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -0.1940 Y= 0.0666 Z= 0.0230 Tot= 0.2064 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -22.0658 YY= -21.5927 ZZ= -20.5380 - XY= -0.5904 XZ= 0.3885 YZ= 0.5017 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= -0.6670 YY= -0.1939 ZZ= 0.8608 - XY= -0.5904 XZ= 0.3885 YZ= 0.5017 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= -2.0405 YYY= 0.8554 ZZZ= 0.1620 XYY= -0.7704 - XXY= -0.4462 XXZ= 1.1672 XZZ= 0.5876 YZZ= -0.1949 - YYZ= -0.5674 XYZ= 0.6688 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -198.8254 YYYY= -66.9751 ZZZZ= -42.5143 XXXY= -5.0498 - XXXZ= 3.8494 YYYX= -0.0776 YYYZ= 1.7955 ZZZX= 0.6379 - ZZZY= 0.4133 XXYY= -43.5369 XXZZ= -38.2666 YYZZ= -16.4646 - XXYZ= 0.9466 YYXZ= -0.6721 ZZXY= -0.0854 - N-N= 7.560698700544D+01 E-N=-4.244900129143D+02 KE= 1.175660228754D+02 - Leave Link 601 at Sat Jun 26 10:44:57 2021, MaxMem= 3355443200 cpu: 0.2 - (Enter /Local/ce_dana/g09/l9999.exe) - - Test job not archived. - 1\1\GINC-TECH-WN096\SP\UMP2-FC\CBSB3\C3H7(2)\ALONGD\26-Jun-2021\0\\#P - Geom=AllCheck Guess=TCheck SCRF=Check Test MP2/CBSB3 CBSExtrap=(NMin=1 - 0,MinPop)\\TS0\\0,2\C,0,1.3657313526,0.2217918182,-0.279566455\C,0,0.1 - 234723002,-0.3508105031,0.3126974105\C,0,-0.7808735902,0.7070430502,0. - 9866446644\H,0,2.1465976106,0.6166686112,0.3608721226\H,0,1.4817067528 - ,0.3468453763,-1.3488792874\H,0,-0.4527310128,-0.8740231539,-0.4567988 - 707\H,0,0.3851065074,-1.1028458116,1.0700696608\H,0,-1.1126726881,1.45 - 63364702,0.2634017243\H,0,-1.6672500414,0.2380066684,1.4242388118\H,0, - -0.2447031911,1.2276394743,1.7848682187\\Version=ES64L-G09RevD.01\Stat - e=2-A\HF=-117.6714161\MP2=-118.1644194\E2(CBS)=-0.5417928\CBS-Int=-0.5 - 243622\OIii=4.6609588\PUHF=-117.6748906\PMP2-0=-118.1666301\S2=0.76345 - 3\S2-1=0.753615\S2A=0.750119\RMSD=4.266e-09\PG=C01 [X(C3H7)]\\@ - - - A ROPE OVER THE TOP OF A FENCE HAS THE SAME LENGTH ON EACH SIDE. - WEIGHS 1/3 POUND PER FOOT. ON ONE END HANGS A MONKEY HOLDING A - BANANA, AND ON THE OTHER END A WEIGHT EQUAL TO THE WEIGHT - OF THE MONKEY. THE BANANA WEIGHS TWO OUNCES PER INCH. - THE ROPE IS AS LONG AS THE AGE OF THE MONKEY, - AND THE WEIGHT OF THE MONKEY (IN OUNCES) IS AS MUCH - AS THE AGE OF THE MONKEY'S MOTHER. THE COMBINED AGES OF MONKEY - AND MOTHER ARE THIRTY YEARS. HALF THE WEIGHT OF THE MONKEY, - PLUS THE WEIGHT OF THE BANANA, IS ONE FOURTH AS MUCH AS THE WEIGHT - OF THE WEIGHT AND THE ROPE. - THE MONKEY'S MOTHER IS HALF AS OLD AS THE MONKEY WILL BE - WHEN IT IS 3 TIMES AS OLD AS ITS MOTHER WAS WHEN - SHE WAS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS - AS OLD AS ITS MOTHER WILL BE WHEN SHE IS 4 TIMES AS - OLD AS THE MONKEY WAS WHEN IT WAS TWICE AS OLD AS - ITS MOTHER WAS WHEN SHE WAS ONE THIRD AS OLD AS THE - MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN - SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS - MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY - WAS WHEN IT WAS ONE FOURTH WAS OLD AS IT IS NOW. - - HOW LONG IS THE BANANA? - Diagonal vibrational polarizability: - 0.0000000 0.0000000 0.0000000 - 1 imaginary frequencies ignored. - - Complete Basis Set (CBS) Extrapolation: - M. R. Nyden and G. A. Petersson, JCP 75, 1843 (1981) - G. A. Petersson and M. A. Al-Laham, JCP 94, 6081 (1991) - G. A. Petersson, T. Tensfeldt, and J. A. Montgomery, JCP 94, 6091 (1991) - J. A. Montgomery, J. W. Ochterski, and G. A. Petersson, JCP 101, 5900 (1994) - - Temperature= 298.150000 Pressure= 1.000000 - E(ZPE)= 0.086928 E(Thermal)= 0.091180 - E(SCF)= -117.671416 DE(MP2)= -0.493003 - DE(CBS)= -0.048790 DE(MP34)= -0.047043 - DE(CCSD)= -0.012868 DE(Int)= 0.017431 - DE(Empirical)= -0.027115 - CBS-QB3 (0 K)= -118.195877 CBS-QB3 Energy= -118.191625 - CBS-QB3 Enthalpy= -118.190681 CBS-QB3 Free Energy= -118.221829 - - Test job not archived. - 1\1\GINC-TECH-WN096\Mixed\CBS-QB3\CBS-QB3\C3H7(2)\ALONGD\26-Jun-2021\0 - \\#P opt=(ts, calcfc, noeigentest, maxcycles=100, tight, maxstep=5) gu - ess=read cbs-qb3 scf=(tight, direct) integral=(grid=ultrafine, Acc2E=1 - 2) IOp(2/9=2000) scf=xqc\\TS0\\0,2\C,0,1.3657313526,0.2217918182,-0.27 - 9566455\C,0,0.1234723002,-0.3508105031,0.3126974105\C,0,-0.7808735902, - 0.7070430502,0.9866446644\H,0,2.1465976106,0.6166686112,0.3608721226\H - ,0,1.4817067528,0.3468453763,-1.3488792874\H,0,-0.4527310128,-0.874023 - 1539,-0.4567988707\H,0,0.3851065074,-1.1028458116,1.0700696608\H,0,-1. - 1126726881,1.4563364702,0.2634017243\H,0,-1.6672500414,0.2380066684,1. - 4242388118\H,0,-0.2447031911,1.2276394743,1.7848682187\\Version=ES64L- - G09RevD.01\State=2-A\HF/CbsB3=-117.6714161\E2(CBS)/CbsB3=-0.5417928\CB - S-Int/CbsB3=0.0174305\OIii/CbsB3=4.6609588\MP2/CbsB4=-118.0649992\MP4( - SDQ)/CbsB4=-118.1120425\MP4(SDQ)/6-31+G(d')=-118.0537485\QCISD(T)/6-31 - +G(d')=-118.0666165\CBSQB3=-118.1958772\FreqCoord=2.5808582276,0.41912 - 57949,-0.5283040359,0.2333288323,-0.6629357755,0.5909124682,-1.4756372 - 299,1.336117729,1.8644882062,4.0564816015,1.1653347898,0.6819494807,2. - 800019972,0.6554427718,-2.5490124395,-0.8555376261,-1.6516643947,-0.86 - 32247635,0.7277458311,-2.0840765508,2.022138602,-2.102646656,2.7520770 - 861,0.4977571218,-3.1506459733,0.449767421,2.6914213022,-0.4624220149, - 2.3199023963,3.3729121167\PG=C01 [X(C3H7)]\NImag=1\\0.45154759,0.19062 - 897,0.15057651,0.02872890,-0.00187677,0.61467682,-0.17485465,-0.064897 - 69,0.04512246,0.47039967,-0.06687107,-0.07402573,0.02468703,0.05246813 - 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5269,0.00148753,-0.00469733,0.01168322,-0.01140748,0.06848035,-0.00093 - 460,-0.00584855,0.01053621,0.03795590,-0.15619470,0.11365964,0.0099255 - 1,-0.01913287,0.01499522,-0.00023098,0.00067868,-0.00019581,-0.0005773 - 9,-0.00176249,-0.00028256,-0.00310647,0.01122819,-0.01017695,-0.044832 - 56,0.17182362,0.00397047,0.00856525,-0.01240186,-0.04978864,0.11416784 - ,-0.16252493,0.00536472,-0.01172106,0.00905922,0.00060076,-0.00068008, - 0.00082386,0.00165377,0.00214103,0.00020496,-0.00542476,0.01503249,-0. - 01613260,0.04276100,-0.12608355,0.17972300,0.00147667,-0.00028462,-0.0 - 0134466,-0.00724460,0.01282386,-0.01182772,-0.07009233,0.05092691,-0.0 - 5233008,-0.00011872,0.00010457,0.00001642,-0.00020036,0.00030144,0.000 - 18047,0.00077382,-0.00082648,0.00023411,-0.00172680,0.00287010,0.00200 - 835,0.07337436,-0.00181823,0.00086515,0.00024598,0.00764123,-0.0156573 - 7,0.01389930,0.05123659,-0.16593930,0.11948061,0.00009003,0.00000175,- - 0.00007745,0.00046671,-0.00008180,-0.00020669,-0.00073056,0.00040932,0 - .00013424,0.00292515,-0.00245236,-0.00260842,-0.05962435,0.18083983,-0 - .00070322,-0.00047192,0.00119306,0.00550147,-0.01098533,0.01042001,-0. - 05300524,0.11985075,-0.16610270,0.00000927,0.00003886,-0.00008679,-0.0 - 0012604,-0.00009645,-0.00004471,-0.00051009,0.00062515,0.00102161,0.00 - 261057,-0.00274498,-0.00029138,0.05595972,-0.12940564,0.17821284,-0.00 - 121372,0.00307678,0.00247390,-0.01469503,-0.00811160,0.00623609,-0.214 - 14641,-0.09214967,0.08120145,0.00021586,-0.00009026,-0.00013667,-0.000 - 51356,-0.00003820,0.00018710,0.00089131,0.00007072,0.00012714,0.000375 - 23,-0.00010484,-0.00075784,0.00917817,0.00428578,-0.00389044,0.2326433 - 5,0.00088808,-0.00186761,-0.00178062,0.02167757,0.00865434,-0.01010709 - ,-0.09279549,-0.09693545,0.04595076,0.00026722,-0.00000452,0.00000059, - 0.00052546,0.00040211,-0.00022511,-0.00077686,0.00097923,0.00044454,-0 - .00083168,0.00115129,0.00068481,-0.01780442,-0.00955934,0.00700430,0.0 - 9978770,0.10427675,0.00159622,-0.00239503,-0.00042682,0.01110786,0.005 - 75173,-0.00583943,0.08131681,0.04586802,-0.08765233,0.00026899,0.00009 - 402,-0.00009181,0.00003871,0.00028788,0.00004184,-0.00033395,0.0003825 - 9,-0.00012207,-0.00065610,-0.00002388,0.00060778,0.01800747,0.00901731 - ,-0.00852944,-0.09183268,-0.04856703,0.09135119,0.00197359,0.00038494, - 0.00037324,0.00947655,0.00965268,0.01570262,-0.11287153,-0.06187174,-0 - .09606071,-0.00015722,-0.00007023,-0.00031589,-0.00006628,-0.00000637, - -0.00011592,-0.00189780,0.00324749,0.00255398,0.00085783,-0.00096468,- - 0.00038783,-0.00542021,-0.00447235,-0.00584600,-0.01273520,-0.01093758 - ,-0.01951334,0.12084027,-0.00093780,0.00042010,0.00132320,-0.01079957, - -0.01194171,-0.01738109,-0.06152479,-0.10280636,-0.08709014,0.00061700 - ,0.00023111,-0.00013978,0.00002081,0.00017662,0.00006062,0.00342425,-0 - .00254842,-0.00184758,-0.00062429,0.00050920,0.00050169,0.01151298,0.0 - 1157413,0.01618525,-0.00672642,-0.00709681,-0.01041562,0.06503784,0.11 - 148215,-0.00122276,0.00025158,0.00057368,-0.00573846,-0.00665226,-0.01 - 076008,-0.09543125,-0.08708164,-0.18470158,0.00068794,0.00001961,-0.00 - 011298,0.00007982,0.00015088,0.00013218,0.00218650,-0.00192388,0.00011 - 262,0.00034047,0.00031665,0.00093194,-0.01090406,-0.01047924,-0.015792 - 49,0.00639195,0.00659483,0.01066109,0.10360985,0.09880346,0.19895561\\ - 0.,-0.00000007,-0.00000006,-0.00000002,-0.00000006,0.00000007,-0.00000 - 002,0.00000012,-0.00000002,0.,0.,-0.00000011,-0.00000005,-0.00000024,- - 0.00000004,-0.00000001,-0.00000012,0.00000018,0.00000004,0.00000009,0. - 00000019,0.,-0.00000003,-0.00000012,0.00000004,0.00000013,0.00000005,0 - .00000003,0.00000019,-0.00000012\\\@ - Job cpu time: 0 days 0 hours 1 minutes 17.1 seconds. - File lengths (MBytes): RWF= 611 Int= 0 D2E= 0 Chk= 4 Scr= 1 - Normal termination of Gaussian 09 at Sat Jun 26 10:44:57 2021. diff --git a/arc/testing/composite/TS_C3_intraH_3.out b/arc/testing/composite/TS_C3_intraH_3.out deleted file mode 100644 index c0a4c0f9f6..0000000000 --- a/arc/testing/composite/TS_C3_intraH_3.out +++ /dev/null @@ -1,6673 +0,0 @@ - Entering Gaussian System, Link 0=/Local/ce_dana/g09/g09 - Initial command: - /Local/ce_dana/g09/l1.exe "/storage/ce_dana/alongd/scratch/g09/Gau-39655.inp" -scrdir="/storage/ce_dana/alongd/scratch/g09/" - Entering Link 1 = /Local/ce_dana/g09/l1.exe PID= 39657. - - Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, - Gaussian, Inc. All Rights Reserved. - - This is part of the Gaussian(R) 09 program. It is based on - the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), - the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), - the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), - the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), - the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), - the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), - the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon - University), and the Gaussian 82(TM) system (copyright 1983, - Carnegie Mellon University). Gaussian is a federally registered - trademark of Gaussian, Inc. - - This software contains proprietary and confidential information, - including trade secrets, belonging to Gaussian, Inc. - - This software is provided under written license and may be - used, copied, transmitted, or stored only in accord with that - written license. - - The following legend is applicable only to US Government - contracts under FAR: - - RESTRICTED RIGHTS LEGEND - - Use, reproduction and disclosure by the US Government is - subject to restrictions as set forth in subparagraphs (a) - and (c) of the Commercial Computer Software - Restricted - Rights clause in FAR 52.227-19. - - Gaussian, Inc. - 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 - - - --------------------------------------------------------------- - Warning -- This program may not be used in any manner that - competes with the business of Gaussian, Inc. or will provide - assistance to any competitor of Gaussian, Inc. The licensee - of this program is prohibited from giving any competitor of - Gaussian, Inc. access to this program. By using this program, - the user acknowledges that Gaussian, Inc. is engaged in the - business of creating and licensing software in the field of - computational chemistry and represents and warrants to the - licensee that it is not a competitor of Gaussian, Inc. and that - it will not use this program in any manner prohibited above. - --------------------------------------------------------------- - - - Cite this work as: - Gaussian 09, Revision D.01, - M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, - M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, - G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, - A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, - M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, - Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., - J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, - K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, - K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, - M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, - V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, - O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, - R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, - P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, - O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, - and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. - - ****************************************** - Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 - 26-Jun-2021 - ****************************************** - %chk=check.chk - %mem=25600mb - %NProcShared=10 - Will use up to 10 processors via shared memory. - ---------------------------------------------------------------------- - #P opt=(ts, calcfc, noeigentest, maxcycles=100, tight, maxstep=5) gues - s=read cbs-qb3 scf=(tight, direct) integral=(grid=ultrafine, Acc2E=12) - IOp(2/9=2000) scf=xqc - ---------------------------------------------------------------------- - 1/5=1,6=100,7=10,8=5,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; - 2/9=2000,12=2,17=6,18=5,40=1/2; - 3/5=4,6=6,7=700,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,116=-2,140=1/1,2,3; - 4/5=1/1; - 5/5=2,8=3,13=1,32=2,38=6,87=12/2,8; - 8/6=4,10=90,11=11,87=12/1; - 11/6=1,8=1,9=11,15=111,16=1,87=12/1,2,10; - 10/6=1,13=1,87=12/2; - 6/7=2,8=2,9=2,10=2,28=1/1; - 7/10=1,18=20,25=1,87=12/1,2,3,16; - 1/5=1,6=100,7=10,8=5,10=4,11=1,14=-1,18=20,26=4/3(2); - 2/9=2000/2; - 99//99; - 2/9=2000/2; - 3/5=4,6=6,7=700,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; - 4/5=5,16=3,69=1/1; - 5/5=2,8=3,13=1,32=2,38=5,87=12/2,8; - 7/87=12/1,2,3,16; - 1/5=1,6=100,7=10,8=5,11=1,14=-1,18=20,26=4/3(-5); - 2/9=2000/2; - 6/7=2,8=2,9=2,10=2,19=2,28=1/1; - 99/9=1/99; - Leave Link 1 at Sat Jun 26 10:47:15 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l101.exe) - --- - TS0 - --- - Symbolic Z-matrix: - Charge = 0 Multiplicity = 2 - C 0.62949 -0.29377 -0.56306 - C -0.06826 -0.77125 0.67313 - C -0.57189 0.2024 1.68389 - H -0.55381 -1.75166 0.65996 - H 1.31964 0.53556 -0.33735 - H -0.09355 0.08756 -1.30889 - H 0.49196 -0.54313 1.82145 - H 1.21241 -1.09442 -1.04074 - H -0.347 1.26351 1.55299 - H -1.39056 -0.08242 2.34726 - - NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 12 12 12 1 1 1 1 1 1 1 - AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 0 1 1 1 1 1 1 1 - AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Sat Jun 26 10:47:16 2021, MaxMem= 3355443200 cpu: 0.7 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Initialization pass. - ---------------------------- - ! Initial Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.4977 calculate D2E/DX2 analytically ! - ! R2 R(1,5) 1.1023 calculate D2E/DX2 analytically ! - ! R3 R(1,6) 1.1065 calculate D2E/DX2 analytically ! - ! R4 R(1,8) 1.0996 calculate D2E/DX2 analytically ! - ! R5 R(2,3) 1.4911 calculate D2E/DX2 analytically ! - ! R6 R(2,4) 1.0941 calculate D2E/DX2 analytically ! - ! R7 R(2,7) 1.2979 calculate D2E/DX2 analytically ! - ! R8 R(3,9) 1.0926 calculate D2E/DX2 analytically ! - ! R9 R(3,10) 1.0915 calculate D2E/DX2 analytically ! - ! A1 A(2,1,5) 111.2564 calculate D2E/DX2 analytically ! - ! A2 A(2,1,6) 111.2105 calculate D2E/DX2 analytically ! - ! A3 A(2,1,8) 111.9268 calculate D2E/DX2 analytically ! - ! A4 A(5,1,6) 106.7289 calculate D2E/DX2 analytically ! - ! A5 A(5,1,8) 107.7505 calculate D2E/DX2 analytically ! - ! A6 A(6,1,8) 107.7298 calculate D2E/DX2 analytically ! - ! A7 A(1,2,3) 120.5778 calculate D2E/DX2 analytically ! - ! A8 A(1,2,4) 118.8482 calculate D2E/DX2 analytically ! - ! A9 A(1,2,7) 118.2398 calculate D2E/DX2 analytically ! - ! A10 A(3,2,4) 116.3197 calculate D2E/DX2 analytically ! - ! A11 A(3,2,7) 55.338 calculate D2E/DX2 analytically ! - ! A12 A(4,2,7) 111.0815 calculate D2E/DX2 analytically ! - ! A13 A(2,3,9) 118.9112 calculate D2E/DX2 analytically ! - ! A14 A(2,3,10) 119.6646 calculate D2E/DX2 analytically ! - ! A15 A(9,3,10) 118.7273 calculate D2E/DX2 analytically ! - ! D1 D(5,1,2,3) 41.2724 calculate D2E/DX2 analytically ! - ! D2 D(5,1,2,4) -162.7421 calculate D2E/DX2 analytically ! - ! D3 D(5,1,2,7) -23.1016 calculate D2E/DX2 analytically ! - ! D4 D(6,1,2,3) -77.5612 calculate D2E/DX2 analytically ! - ! D5 D(6,1,2,4) 78.4243 calculate D2E/DX2 analytically ! - ! D6 D(6,1,2,7) -141.9352 calculate D2E/DX2 analytically ! - ! D7 D(8,1,2,3) 161.8847 calculate D2E/DX2 analytically ! - ! D8 D(8,1,2,4) -42.1298 calculate D2E/DX2 analytically ! - ! D9 D(8,1,2,7) 97.5108 calculate D2E/DX2 analytically ! - ! D10 D(1,2,3,9) -5.3398 calculate D2E/DX2 analytically ! - ! D11 D(1,2,3,10) 155.8257 calculate D2E/DX2 analytically ! - ! D12 D(4,2,3,9) -161.9059 calculate D2E/DX2 analytically ! - ! D13 D(4,2,3,10) -0.7404 calculate D2E/DX2 analytically ! - ! D14 D(7,2,3,9) 99.7075 calculate D2E/DX2 analytically ! - ! D15 D(7,2,3,10) -99.127 calculate D2E/DX2 analytically ! - -------------------------------------------------------------------------------- - Trust Radius=5.00D-02 FncErr=1.00D-07 GrdErr=1.00D-06 - Number of steps in this run= 100 maximum allowed number of steps= 100. - Search for a saddle point of order 1. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 10:47:16 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.629485 -0.293771 -0.563063 - 2 6 0 -0.068255 -0.771250 0.673133 - 3 6 0 -0.571892 0.202401 1.683892 - 4 1 0 -0.553812 -1.751658 0.659962 - 5 1 0 1.319636 0.535560 -0.337349 - 6 1 0 -0.093545 0.087561 -1.308893 - 7 1 0 0.491959 -0.543130 1.821447 - 8 1 0 1.212414 -1.094422 -1.040739 - 9 1 0 -0.346997 1.263514 1.552991 - 10 1 0 -1.390557 -0.082424 2.347258 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.497667 0.000000 - 3 C 2.595824 1.491067 0.000000 - 4 H 2.240852 1.094138 2.206152 0.000000 - 5 H 1.102291 2.157561 2.788241 3.120225 0.000000 - 6 H 1.106548 2.160237 3.032947 2.733306 1.772479 - 7 H 2.401454 1.297884 1.306337 1.975658 2.551278 - 8 H 1.099556 2.163772 3.505583 2.538483 1.778509 - 9 H 2.802916 2.234303 1.092554 3.151434 2.623160 - 10 H 3.548972 2.241798 1.091509 2.516635 3.864475 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 3.246477 0.000000 - 8 H 1.781718 3.002513 0.000000 - 9 H 3.104430 2.009945 3.836543 0.000000 - 10 H 3.883114 2.008132 4.390686 1.879209 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -1.278333 -0.190776 -0.025055 - 2 6 0 0.041350 0.515513 0.025951 - 3 6 0 1.316686 -0.254582 -0.035309 - 4 1 0 0.091809 1.563150 -0.285574 - 5 1 0 -1.264001 -1.108984 0.584644 - 6 1 0 -1.528130 -0.498345 -1.058231 - 7 1 0 0.818433 0.292436 1.041274 - 8 1 0 -2.097852 0.443234 0.342971 - 9 1 0 1.275293 -1.346333 -0.029049 - 10 1 0 2.226233 0.233913 -0.389553 - --------------------------------------------------------------------- - Rotational constants (GHZ): 37.5359325 8.5518528 7.5806430 - Leave Link 202 at Sat Jun 26 10:47:16 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 75.9790372169 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 10:47:16 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 3.06D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 10:47:16 2021, MaxMem= 3355443200 cpu: 1.2 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 10:47:16 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 0.144008 0.087621 0.742194 -0.648639 Ang= 163.44 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7962 S= 0.5229 - Leave Link 401 at Sat Jun 26 10:47:16 2021, MaxMem= 3355443200 cpu: 0.4 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -115.448392690371 - DIIS: error= 7.12D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -115.448392690371 IErMin= 1 ErrMin= 7.12D-02 - ErrMax= 7.12D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D+00 BMatP= 4.73D+00 - IDIUse=3 WtCom= 2.88D-01 WtEn= 7.12D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 2.304 Goal= None Shift= 0.000 - Gap= 2.320 Goal= None Shift= 0.000 - GapD= 2.304 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. - RMSDP=2.31D-02 MaxDP=2.61D-01 OVMax= 7.41D-01 - - Cycle 2 Pass 1 IDiag 1: - E= -118.360273130376 Delta-E= -2.911880440006 Rises=F Damp=F - DIIS: error= 2.18D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.360273130376 IErMin= 2 ErrMin= 2.18D-02 - ErrMax= 2.18D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-01 BMatP= 4.73D+00 - IDIUse=3 WtCom= 7.82D-01 WtEn= 2.18D-01 - Coeff-Com: 0.354D-01 0.965D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.277D-01 0.972D+00 - Gap= 0.252 Goal= None Shift= 0.000 - Gap= 0.289 Goal= None Shift= 0.000 - RMSDP=5.74D-03 MaxDP=1.21D-01 DE=-2.91D+00 OVMax= 1.78D-01 - - Cycle 3 Pass 1 IDiag 1: - E= -118.363768328100 Delta-E= -0.003495197724 Rises=F Damp=F - DIIS: error= 2.54D-02 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.363768328100 IErMin= 2 ErrMin= 2.18D-02 - ErrMax= 2.54D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-01 BMatP= 2.83D-01 - IDIUse=3 WtCom= 7.46D-01 WtEn= 2.54D-01 - Coeff-Com: -0.210D-01 0.523D+00 0.498D+00 - Coeff-En: 0.000D+00 0.488D+00 0.512D+00 - Coeff: -0.156D-01 0.514D+00 0.501D+00 - Gap= 0.180 Goal= None Shift= 0.000 - Gap= 0.308 Goal= None Shift= 0.000 - RMSDP=2.69D-03 MaxDP=7.14D-02 DE=-3.50D-03 OVMax= 8.43D-02 - - Cycle 4 Pass 1 IDiag 1: - E= -118.442656468638 Delta-E= -0.078888140538 Rises=F Damp=F - DIIS: error= 2.67D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.442656468638 IErMin= 4 ErrMin= 2.67D-03 - ErrMax= 2.67D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-03 BMatP= 2.83D-01 - IDIUse=3 WtCom= 9.73D-01 WtEn= 2.67D-02 - Coeff-Com: -0.206D-02-0.268D-02 0.569D-01 0.948D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.201D-02-0.261D-02 0.554D-01 0.949D+00 - Gap= 0.179 Goal= None Shift= 0.000 - Gap= 0.278 Goal= None Shift= 0.000 - RMSDP=4.27D-04 MaxDP=8.60D-03 DE=-7.89D-02 OVMax= 1.29D-02 - - Cycle 5 Pass 1 IDiag 1: - E= -118.443570290408 Delta-E= -0.000913821770 Rises=F Damp=F - DIIS: error= 1.04D-03 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.443570290408 IErMin= 5 ErrMin= 1.04D-03 - ErrMax= 1.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-04 BMatP= 2.35D-03 - IDIUse=3 WtCom= 9.90D-01 WtEn= 1.04D-02 - Coeff-Com: 0.561D-03-0.327D-01-0.216D-01 0.210D+00 0.843D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.555D-03-0.323D-01-0.214D-01 0.208D+00 0.845D+00 - Gap= 0.180 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=1.77D-04 MaxDP=4.53D-03 DE=-9.14D-04 OVMax= 6.34D-03 - - Cycle 6 Pass 1 IDiag 1: - E= -118.443677774563 Delta-E= -0.000107484155 Rises=F Damp=F - DIIS: error= 6.21D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.443677774563 IErMin= 6 ErrMin= 6.21D-04 - ErrMax= 6.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-04 BMatP= 3.21D-04 - IDIUse=3 WtCom= 9.94D-01 WtEn= 6.21D-03 - Coeff-Com: 0.599D-03-0.161D-01-0.207D-01-0.511D-01 0.435D+00 0.652D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.595D-03-0.160D-01-0.206D-01-0.507D-01 0.433D+00 0.654D+00 - Gap= 0.180 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=6.82D-05 MaxDP=1.30D-03 DE=-1.07D-04 OVMax= 2.91D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -118.443719461534 Delta-E= -0.000041686971 Rises=F Damp=F - DIIS: error= 2.35D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -118.443719461534 IErMin= 7 ErrMin= 2.35D-04 - ErrMax= 2.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-05 BMatP= 1.45D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03 - Coeff-Com: 0.733D-04 0.895D-03-0.295D-02-0.602D-01-0.120D-02 0.231D+00 - Coeff-Com: 0.833D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.100D+01 - Coeff: 0.731D-04 0.893D-03-0.294D-02-0.600D-01-0.120D-02 0.230D+00 - Coeff: 0.833D+00 - Gap= 0.180 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=3.42D-05 MaxDP=9.74D-04 DE=-4.17D-05 OVMax= 1.12D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -118.443724177694 Delta-E= -0.000004716161 Rises=F Damp=F - DIIS: error= 9.43D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -118.443724177694 IErMin= 8 ErrMin= 9.43D-05 - ErrMax= 9.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-06 BMatP= 1.40D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.309D-04 0.182D-02 0.739D-03-0.216D-01-0.510D-01 0.284D-01 - Coeff-Com: 0.406D+00 0.636D+00 - Coeff: -0.309D-04 0.182D-02 0.739D-03-0.216D-01-0.510D-01 0.284D-01 - Coeff: 0.406D+00 0.636D+00 - Gap= 0.180 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=1.11D-05 MaxDP=2.82D-04 DE=-4.72D-06 OVMax= 4.18D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -118.443725077463 Delta-E= -0.000000899768 Rises=F Damp=F - DIIS: error= 2.66D-05 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -118.443725077463 IErMin= 9 ErrMin= 2.66D-05 - ErrMax= 2.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-07 BMatP= 3.11D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.240D-04 0.760D-03 0.773D-03-0.156D-02-0.211D-01-0.168D-01 - Coeff-Com: 0.538D-01 0.245D+00 0.739D+00 - Coeff: -0.240D-04 0.760D-03 0.773D-03-0.156D-02-0.211D-01-0.168D-01 - Coeff: 0.538D-01 0.245D+00 0.739D+00 - Gap= 0.180 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=3.22D-06 MaxDP=8.42D-05 DE=-9.00D-07 OVMax= 1.18D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -118.443725153030 Delta-E= -0.000000075567 Rises=F Damp=F - DIIS: error= 6.25D-06 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -118.443725153030 IErMin=10 ErrMin= 6.25D-06 - ErrMax= 6.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-08 BMatP= 2.49D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.386D-05-0.916D-05 0.140D-03 0.233D-02-0.529D-03-0.740D-02 - Coeff-Com: -0.333D-01-0.558D-02 0.205D+00 0.839D+00 - Coeff: -0.386D-05-0.916D-05 0.140D-03 0.233D-02-0.529D-03-0.740D-02 - Coeff: -0.333D-01-0.558D-02 0.205D+00 0.839D+00 - Gap= 0.180 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=2.05D-06 MaxDP=5.90D-05 DE=-7.56D-08 OVMax= 6.23D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -118.443725160019 Delta-E= -0.000000006989 Rises=F Damp=F - DIIS: error= 1.56D-06 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -118.443725160019 IErMin=11 ErrMin= 1.56D-06 - ErrMax= 1.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 1.86D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.880D-06-0.588D-04-0.417D-04 0.478D-03 0.156D-02 0.371D-03 - Coeff-Com: -0.102D-01-0.209D-01-0.248D-01 0.183D+00 0.871D+00 - Coeff: 0.880D-06-0.588D-04-0.417D-04 0.478D-03 0.156D-02 0.371D-03 - Coeff: -0.102D-01-0.209D-01-0.248D-01 0.183D+00 0.871D+00 - Gap= 0.180 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=4.42D-07 MaxDP=1.36D-05 DE=-6.99D-09 OVMax= 1.67D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -118.443725160555 Delta-E= -0.000000000536 Rises=F Damp=F - DIIS: error= 4.46D-07 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -118.443725160555 IErMin=12 ErrMin= 4.46D-07 - ErrMax= 4.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.86D-11 BMatP= 1.21D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.388D-06-0.967D-05-0.181D-04-0.743D-04 0.316D-03 0.541D-03 - Coeff-Com: 0.525D-03-0.343D-02-0.188D-01-0.243D-01 0.152D+00 0.893D+00 - Coeff: 0.388D-06-0.967D-05-0.181D-04-0.743D-04 0.316D-03 0.541D-03 - Coeff: 0.525D-03-0.343D-02-0.188D-01-0.243D-01 0.152D+00 0.893D+00 - Gap= 0.180 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=1.61D-07 MaxDP=5.23D-06 DE=-5.36D-10 OVMax= 7.17D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -118.443725160606 Delta-E= -0.000000000051 Rises=F Damp=F - DIIS: error= 1.44D-07 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -118.443725160606 IErMin=13 ErrMin= 1.44D-07 - ErrMax= 1.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-12 BMatP= 7.86D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.448D-07 0.480D-05 0.260D-05-0.552D-04-0.136D-03 0.125D-04 - Coeff-Com: 0.104D-02 0.200D-02 0.171D-02-0.197D-01-0.866D-01 0.256D-01 - Coeff-Com: 0.108D+01 - Coeff: -0.448D-07 0.480D-05 0.260D-05-0.552D-04-0.136D-03 0.125D-04 - Coeff: 0.104D-02 0.200D-02 0.171D-02-0.197D-01-0.866D-01 0.256D-01 - Coeff: 0.108D+01 - Gap= 0.180 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=6.72D-08 MaxDP=2.18D-06 DE=-5.09D-11 OVMax= 3.25D-06 - - Cycle 14 Pass 1 IDiag 1: - E= -118.443725160614 Delta-E= -0.000000000008 Rises=F Damp=F - DIIS: error= 4.08D-08 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -118.443725160614 IErMin=14 ErrMin= 4.08D-08 - ErrMax= 4.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.19D-13 BMatP= 8.20D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.401D-07 0.153D-05 0.217D-05-0.170D-05-0.516D-04-0.469D-04 - Coeff-Com: 0.101D-03 0.654D-03 0.209D-02-0.557D-03-0.293D-01-0.848D-01 - Coeff-Com: 0.171D+00 0.941D+00 - Coeff: -0.401D-07 0.153D-05 0.217D-05-0.170D-05-0.516D-04-0.469D-04 - Coeff: 0.101D-03 0.654D-03 0.209D-02-0.557D-03-0.293D-01-0.848D-01 - Coeff: 0.171D+00 0.941D+00 - Gap= 0.180 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=2.11D-08 MaxDP=6.50D-07 DE=-8.44D-12 OVMax= 9.74D-07 - - Cycle 15 Pass 1 IDiag 1: - E= -118.443725160614 Delta-E= 0.000000000000 Rises=F Damp=F - DIIS: error= 1.14D-08 at cycle 15 NSaved= 15. - NSaved=15 IEnMin=14 EnMin= -118.443725160614 IErMin=15 ErrMin= 1.14D-08 - ErrMax= 1.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-14 BMatP= 9.19D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.203D-08-0.264D-06-0.672D-07 0.488D-05 0.885D-05-0.408D-05 - Coeff-Com: -0.917D-04-0.147D-03-0.389D-04 0.186D-02 0.679D-02-0.666D-02 - Coeff-Com: -0.974D-01 0.391D-01 0.106D+01 - Coeff: -0.203D-08-0.264D-06-0.672D-07 0.488D-05 0.885D-05-0.408D-05 - Coeff: -0.917D-04-0.147D-03-0.389D-04 0.186D-02 0.679D-02-0.666D-02 - Coeff: -0.974D-01 0.391D-01 0.106D+01 - Gap= 0.180 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=6.28D-09 MaxDP=1.95D-07 DE= 2.84D-14 OVMax= 2.90D-07 - - SCF Done: E(UB3LYP) = -118.443725161 A.U. after 15 cycles - NFock= 15 Conv=0.63D-08 -V/T= 2.0056 - = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5040 - = 0.00000000000 - KE= 1.177889593267D+02 PE=-4.256225629023D+02 EE= 1.134108411980D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7579, after 0.7500 - Leave Link 502 at Sat Jun 26 10:47:25 2021, MaxMem= 3355443200 cpu: 80.0 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 10:47:25 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l801.exe) - DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 - Range of M.O.s used for correlation: 1 96 - NBasis= 96 NAE= 13 NBE= 12 NFC= 0 NFV= 0 - NROrb= 96 NOA= 13 NOB= 12 NVA= 83 NVB= 84 - Leave Link 801 at Sat Jun 26 10:47:25 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l1101.exe) - Using compressed storage, NAtomX= 10. - Will process 11 centers per pass. - Leave Link 1101 at Sat Jun 26 10:47:26 2021, MaxMem= 3355443200 cpu: 3.4 - (Enter /Local/ce_dana/g09/l1102.exe) - Symmetrizing basis deriv contribution to polar: - IMax=3 JMax=2 DiffMx= 0.00D+00 - Leave Link 1102 at Sat Jun 26 10:47:26 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l1110.exe) - Forming Gx(P) for the SCF density, NAtomX= 10. - Integral derivatives from FoFJK, PRISM(SPDF). - Do as many integral derivatives as possible in FoFJK. - G2DrvN: MDV= 3355443016. - G2DrvN: will do 11 centers at a time, making 1 passes. - Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-12. - FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 3107 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - End of G2Drv F.D. properties file 721 does not exist. - End of G2Drv F.D. properties file 722 does not exist. - End of G2Drv F.D. properties file 788 does not exist. - Leave Link 1110 at Sat Jun 26 10:47:37 2021, MaxMem= 3355443200 cpu: 108.1 - (Enter /Local/ce_dana/g09/l1002.exe) - Minotr: UHF open shell wavefunction. - IDoAtm=1111111111 - Direct CPHF calculation. - Differentiating once with respect to nuclear coordinates. - Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. - Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. - NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. - MDV= 3355442904 using IRadAn= 1. - Generate precomputed XC quadrature information. - Keep R1 and R2 ints in memory in canonical form, NReq=22605689. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Solving linear equations simultaneously, MaxMat= 0. - There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. - 27 vectors produced by pass 0 Test12= 6.32D-15 3.03D-09 XBig12= 1.61D-01 1.64D-01. - AX will form 27 AO Fock derivatives at one time. - 27 vectors produced by pass 1 Test12= 6.32D-15 3.03D-09 XBig12= 9.06D-03 2.67D-02. - 27 vectors produced by pass 2 Test12= 6.32D-15 3.03D-09 XBig12= 1.74D-04 2.53D-03. - 27 vectors produced by pass 3 Test12= 6.32D-15 3.03D-09 XBig12= 2.56D-06 1.88D-04. - 27 vectors produced by pass 4 Test12= 6.32D-15 3.03D-09 XBig12= 1.52D-08 1.71D-05. - 27 vectors produced by pass 5 Test12= 6.32D-15 3.03D-09 XBig12= 6.98D-11 1.05D-06. - 12 vectors produced by pass 6 Test12= 6.32D-15 3.03D-09 XBig12= 1.96D-13 5.01D-08. - 1 vectors produced by pass 7 Test12= 6.32D-15 3.03D-09 XBig12= 6.78D-16 4.03D-09. - InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 - Solved reduced A of dimension 175 with 27 vectors. - End of Minotr F.D. properties file 721 does not exist. - End of Minotr F.D. properties file 722 does not exist. - End of Minotr F.D. properties file 788 does not exist. - Leave Link 1002 at Sat Jun 26 10:47:51 2021, MaxMem= 3355443200 cpu: 132.6 - (Enter /Local/ce_dana/g09/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -10.18223 -10.17306 -10.16717 -0.80922 -0.69682 - Alpha occ. eigenvalues -- -0.56860 -0.47944 -0.44655 -0.41597 -0.38671 - Alpha occ. eigenvalues -- -0.36237 -0.32198 -0.13880 - Alpha virt. eigenvalues -- 0.04168 0.07615 0.07978 0.08981 0.11886 - Alpha virt. eigenvalues -- 0.12634 0.13083 0.21551 0.25300 0.26817 - Alpha virt. eigenvalues -- 0.30016 0.31134 0.34359 0.36642 0.40671 - Alpha virt. eigenvalues -- 0.46304 0.48913 0.53385 0.55938 0.56980 - Alpha virt. eigenvalues -- 0.58255 0.59352 0.59821 0.64452 0.66727 - Alpha virt. eigenvalues -- 0.71506 0.76375 0.84600 0.96043 1.10178 - Alpha virt. eigenvalues -- 1.18553 1.22883 1.33967 1.36162 1.40621 - Alpha virt. eigenvalues -- 1.41514 1.42736 1.45703 1.49350 1.50432 - Alpha virt. eigenvalues -- 1.53328 1.59464 1.61094 1.69070 1.71091 - Alpha virt. eigenvalues -- 1.73365 1.77011 1.88215 1.93352 1.98550 - Alpha virt. eigenvalues -- 1.98962 2.05018 2.07493 2.12141 2.15498 - Alpha virt. eigenvalues -- 2.18445 2.26164 2.35210 2.40141 2.42189 - Alpha virt. eigenvalues -- 2.46027 2.46562 2.49604 2.51501 2.54216 - Alpha virt. eigenvalues -- 2.56455 2.65560 2.67326 2.72774 2.80671 - Alpha virt. eigenvalues -- 2.87806 2.94425 3.10489 3.20916 3.65124 - Alpha virt. eigenvalues -- 3.71177 3.77784 3.81901 4.03679 4.39912 - Alpha virt. eigenvalues -- 23.79537 23.84652 23.91790 - Beta occ. eigenvalues -- -10.17390 -10.16749 -10.16492 -0.79225 -0.68865 - Beta occ. eigenvalues -- -0.55048 -0.46838 -0.43652 -0.40884 -0.38207 - Beta occ. eigenvalues -- -0.35737 -0.30029 - Beta virt. eigenvalues -- -0.02140 0.04603 0.07854 0.08430 0.09720 - Beta virt. eigenvalues -- 0.12088 0.13057 0.13294 0.22186 0.25747 - Beta virt. eigenvalues -- 0.27222 0.30256 0.31443 0.34945 0.37480 - Beta virt. eigenvalues -- 0.41882 0.48950 0.51230 0.54565 0.56670 - Beta virt. eigenvalues -- 0.57419 0.58480 0.59918 0.60331 0.65074 - Beta virt. eigenvalues -- 0.67635 0.72603 0.77943 0.85131 0.97119 - Beta virt. eigenvalues -- 1.11147 1.18975 1.24122 1.34702 1.37167 - Beta virt. eigenvalues -- 1.40906 1.42275 1.43202 1.45970 1.50040 - Beta virt. eigenvalues -- 1.52503 1.53690 1.59893 1.61641 1.69546 - Beta virt. eigenvalues -- 1.71487 1.73653 1.78522 1.89266 1.94285 - Beta virt. eigenvalues -- 1.99225 2.00006 2.05379 2.09256 2.12954 - Beta virt. eigenvalues -- 2.16395 2.19456 2.26499 2.35685 2.41252 - Beta virt. eigenvalues -- 2.42401 2.46386 2.46961 2.50079 2.51849 - Beta virt. eigenvalues -- 2.54558 2.56810 2.66024 2.68101 2.74644 - Beta virt. eigenvalues -- 2.81055 2.88434 2.94737 3.13550 3.21400 - Beta virt. eigenvalues -- 3.65987 3.72249 3.78113 3.82102 4.04639 - Beta virt. eigenvalues -- 4.40933 23.80454 23.85464 23.91889 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 C 4.796491 0.360458 -0.049410 -0.027435 0.406843 0.388845 - 2 C 0.360458 5.422375 0.097318 0.389366 -0.046741 -0.048265 - 3 C -0.049410 0.097318 5.401401 -0.027106 0.003975 -0.004482 - 4 H -0.027435 0.389366 -0.027106 0.555516 0.007710 -0.004308 - 5 H 0.406843 -0.046741 0.003975 0.007710 0.602722 -0.042309 - 6 H 0.388845 -0.048265 -0.004482 -0.004308 -0.042309 0.625026 - 7 H -0.011924 0.167004 0.112447 -0.005511 -0.005585 0.005769 - 8 H 0.404710 -0.034007 0.007484 -0.006297 -0.029132 -0.031391 - 9 H -0.006021 -0.031694 0.397350 0.005064 0.001795 0.002397 - 10 H 0.004739 -0.024988 0.392838 -0.008445 -0.000299 0.000458 - 7 8 9 10 - 1 C -0.011924 0.404710 -0.006021 0.004739 - 2 C 0.167004 -0.034007 -0.031694 -0.024988 - 3 C 0.112447 0.007484 0.397350 0.392838 - 4 H -0.005511 -0.006297 0.005064 -0.008445 - 5 H -0.005585 -0.029132 0.001795 -0.000299 - 6 H 0.005769 -0.031391 0.002397 0.000458 - 7 H 0.582408 -0.005313 -0.001403 0.000464 - 8 H -0.005313 0.583190 -0.000050 -0.000331 - 9 H -0.001403 -0.000050 0.538777 -0.027763 - 10 H 0.000464 -0.000331 -0.027763 0.538454 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 C -0.024566 -0.024965 0.010792 0.005613 0.007794 -0.010427 - 2 C -0.024965 0.907593 -0.346485 -0.017951 -0.016367 -0.020018 - 3 C 0.010792 -0.346485 0.916621 0.011152 0.008413 0.003157 - 4 H 0.005613 -0.017951 0.011152 -0.008373 0.001332 -0.004950 - 5 H 0.007794 -0.016367 0.008413 0.001332 0.028860 -0.017531 - 6 H -0.010427 -0.020018 0.003157 -0.004950 -0.017531 0.092627 - 7 H -0.003798 0.043672 -0.000372 -0.002499 -0.001162 0.000313 - 8 H 0.004352 -0.002873 -0.000208 0.000572 0.000967 -0.001693 - 9 H 0.000016 0.005385 -0.010221 -0.001299 -0.002166 0.002052 - 10 H -0.000922 0.005969 -0.011917 -0.001484 -0.000357 0.000735 - 7 8 9 10 - 1 C -0.003798 0.004352 0.000016 -0.000922 - 2 C 0.043672 -0.002873 0.005385 0.005969 - 3 C -0.000372 -0.000208 -0.010221 -0.011917 - 4 H -0.002499 0.000572 -0.001299 -0.001484 - 5 H -0.001162 0.000967 -0.002166 -0.000357 - 6 H 0.000313 -0.001693 0.002052 0.000735 - 7 H -0.113555 0.001037 0.000314 -0.000022 - 8 H 0.001037 -0.000640 -0.000019 0.000013 - 9 H 0.000314 -0.000019 -0.019903 0.004467 - 10 H -0.000022 0.000013 0.004467 -0.015491 - Mulliken charges and spin densities: - 1 2 - 1 C -0.267294 -0.036111 - 2 C -0.250826 0.533960 - 3 C -0.331813 0.580933 - 4 H 0.121447 -0.017886 - 5 H 0.101022 0.009782 - 6 H 0.108261 0.044264 - 7 H 0.161642 -0.076071 - 8 H 0.111138 0.001509 - 9 H 0.121549 -0.021373 - 10 H 0.124873 -0.019008 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 C 0.053127 0.019445 - 2 C 0.032264 0.440003 - 3 C -0.085391 0.540552 - APT charges: - 1 - 1 C -0.995781 - 2 C -0.473790 - 3 C -0.864937 - 4 H 0.362765 - 5 H 0.291028 - 6 H 0.309196 - 7 H 0.204655 - 8 H 0.402039 - 9 H 0.313018 - 10 H 0.451808 - Sum of APT charges = -0.00000 - APT charges with hydrogens summed into heavy atoms: - 1 - 1 C 0.006482 - 2 C 0.093629 - 3 C -0.100111 - Electronic spatial extent (au): = 215.8022 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -0.1498 Y= 0.1059 Z= 0.0649 Tot= 0.1945 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -21.5773 YY= -20.5908 ZZ= -22.3553 - XY= 0.4000 XZ= -0.2820 YZ= -0.4139 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= -0.0695 YY= 0.9170 ZZ= -0.8475 - XY= 0.4000 XZ= -0.2820 YZ= -0.4139 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= -0.7410 YYY= -0.1124 ZZZ= -0.2064 XYY= 0.3122 - XXY= 1.8059 XXZ= -1.4287 XZZ= -1.2232 YZZ= -0.0763 - YYZ= -0.5316 XYZ= 0.0681 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -204.9585 YYYY= -59.0507 ZZZZ= -39.1717 XXXY= 1.1983 - XXXZ= -6.2999 YYYX= -0.9136 YYYZ= -2.2951 ZZZX= 0.7733 - ZZZY= -0.2321 XXYY= -44.2308 XXZZ= -42.8580 YYZZ= -17.8966 - XXYZ= 0.3407 YYXZ= -0.8899 ZZXY= 1.3826 - N-N= 7.597903721693D+01 E-N=-4.256225628254D+02 KE= 1.177889593267D+02 - Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 - Approx polarizability: 58.080 -4.610 48.752 1.034 1.154 44.724 - Isotropic Fermi Contact Couplings - Atom a.u. MegaHertz Gauss 10(-4) cm-1 - 1 C(13) -0.00460 -5.17409 -1.84624 -1.72589 - 2 C(13) 0.06999 78.68680 28.07740 26.24709 - 3 C(13) 0.06745 75.82944 27.05783 25.29398 - 4 H(1) -0.00371 -16.56391 -5.91042 -5.52513 - 5 H(1) 0.00492 21.98092 7.84334 7.33204 - 6 H(1) 0.01592 71.14233 25.38535 23.73053 - 7 H(1) -0.03004 -134.26182 -47.90795 -44.78492 - 8 H(1) 0.00136 6.07261 2.16686 2.02560 - 9 H(1) -0.00539 -24.08927 -8.59565 -8.03532 - 10 H(1) -0.00413 -18.44986 -6.58337 -6.15421 - -------------------------------------------------------- - Center ---- Spin Dipole Couplings ---- - 3XX-RR 3YY-RR 3ZZ-RR - -------------------------------------------------------- - 1 Atom 0.017625 -0.001653 -0.015971 - 2 Atom -0.329554 -0.324784 0.654338 - 3 Atom -0.315659 -0.308210 0.623869 - 4 Atom -0.039603 0.039118 0.000485 - 5 Atom 0.003929 0.002313 -0.006242 - 6 Atom 0.006166 -0.003187 -0.002979 - 7 Atom 0.051980 -0.037694 -0.014285 - 8 Atom 0.013458 -0.007721 -0.005737 - 9 Atom -0.040614 0.043365 -0.002751 - 10 Atom 0.019197 -0.021886 0.002689 - -------------------------------------------------------- - XY XZ YZ - -------------------------------------------------------- - 1 Atom 0.014764 0.003277 0.002529 - 2 Atom 0.006016 0.086463 0.122397 - 3 Atom 0.012950 0.109493 0.149704 - 4 Atom 0.003314 0.003401 -0.016535 - 5 Atom 0.009668 -0.002896 -0.002000 - 6 Atom 0.005619 0.004795 0.002426 - 7 Atom -0.081259 0.006982 0.014461 - 8 Atom 0.001038 -0.001328 0.000219 - 9 Atom 0.003208 0.002934 0.003008 - 10 Atom 0.033151 -0.016513 -0.003397 - -------------------------------------------------------- - - - --------------------------------------------------------------------------------- - Anisotropic Spin Dipole Couplings in Principal Axis System - --------------------------------------------------------------------------------- - - Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes - - Baa -0.0164 -2.205 -0.787 -0.736 -0.0385 -0.1310 0.9906 - 1 C(13) Bbb -0.0096 -1.286 -0.459 -0.429 -0.4837 0.8699 0.0962 - Bcc 0.0260 3.491 1.246 1.164 0.8744 0.4754 0.0969 - - Baa -0.3432 -46.057 -16.434 -15.363 0.5904 0.7933 -0.1485 - 2 C(13) Bbb -0.3336 -44.770 -15.975 -14.934 0.8025 -0.5966 0.0037 - Bcc 0.6769 90.827 32.409 30.297 0.0857 0.1214 0.9889 - - Baa -0.3344 -44.870 -16.011 -14.967 0.5461 0.8159 -0.1899 - 3 C(13) Bbb -0.3254 -43.664 -15.580 -14.565 0.8302 -0.5575 -0.0078 - Bcc 0.6598 88.535 31.591 29.532 0.1122 0.1533 0.9818 - - Baa -0.0402 -21.444 -7.652 -7.153 0.9920 -0.0642 -0.1090 - 4 H(1) Bbb -0.0051 -2.711 -0.967 -0.904 0.1244 0.3395 0.9324 - Bcc 0.0453 24.155 8.619 8.057 0.0228 0.9384 -0.3447 - - Baa -0.0072 -3.853 -1.375 -1.285 0.5077 -0.3496 0.7874 - 5 H(1) Bbb -0.0062 -3.318 -1.184 -1.107 -0.4614 0.6615 0.5912 - Bcc 0.0134 7.171 2.559 2.392 0.7276 0.6635 -0.1745 - - Baa -0.0058 -3.121 -1.114 -1.041 -0.3587 0.9168 -0.1756 - 6 H(1) Bbb -0.0050 -2.685 -0.958 -0.895 -0.4013 0.0184 0.9157 - Bcc 0.0109 5.806 2.072 1.937 0.8428 0.3989 0.3614 - - Baa -0.0891 -47.534 -16.961 -15.856 0.4958 0.8428 -0.2092 - 7 H(1) Bbb -0.0109 -5.804 -2.071 -1.936 0.1165 0.1742 0.9778 - Bcc 0.1000 53.338 19.032 17.792 0.8606 -0.5092 -0.0119 - - Baa -0.0078 -4.168 -1.487 -1.390 -0.0571 0.9884 -0.1410 - 8 H(1) Bbb -0.0058 -3.087 -1.102 -1.030 0.0604 0.1444 0.9877 - Bcc 0.0136 7.255 2.589 2.420 0.9965 0.0478 -0.0679 - - Baa -0.0409 -21.846 -7.795 -7.287 0.9967 -0.0353 -0.0738 - 9 H(1) Bbb -0.0028 -1.469 -0.524 -0.490 0.0712 -0.0698 0.9950 - Bcc 0.0437 23.315 8.319 7.777 0.0403 0.9969 0.0671 - - Baa -0.0410 -21.864 -7.802 -7.293 -0.5047 0.8543 -0.1244 - 10 H(1) Bbb -0.0030 -1.593 -0.568 -0.531 0.2581 0.2868 0.9226 - Bcc 0.0440 23.458 8.370 7.825 0.8238 0.4336 -0.3652 - - - --------------------------------------------------------------------------------- - - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Sat Jun 26 10:47:51 2021, MaxMem= 3355443200 cpu: 2.2 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral second derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 10:47:52 2021, MaxMem= 3355443200 cpu: 4.1 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 10:47:52 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral second derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 100147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 100147 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 10:48:02 2021, MaxMem= 3355443200 cpu: 100.8 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-5.89199783D-02 4.16536558D-02 2.55294946D-02 - Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 - 0.00000000D+00 0.00000000D+00 0.00000000D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.002659136 0.001176098 -0.003308475 - 2 6 -0.001851942 -0.006594574 0.000142651 - 3 6 -0.004570691 0.005653182 0.003587647 - 4 1 0.002772249 0.005494839 0.000158609 - 5 1 -0.002682657 -0.003305408 -0.001165511 - 6 1 0.002416316 -0.000932021 0.002041354 - 7 1 -0.000294946 -0.000226429 -0.000583547 - 8 1 -0.002160091 0.003279766 0.001719203 - 9 1 -0.001281091 -0.006412020 0.001083987 - 10 1 0.004993718 0.001866567 -0.003675919 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.006594574 RMS 0.003188728 - Force constants in Cartesian coordinates: - 1 2 3 4 5 - 1 0.509479D+00 - 2 -0.691667D-02 0.531507D+00 - 3 -0.153328D-02 0.346525D-01 0.478150D+00 - 4 -0.100961D+00 -0.344539D-01 0.684043D-01 0.267090D+00 - 5 -0.254830D-01 -0.968105D-01 0.343030D-01 0.103016D+00 0.543165D+00 - 6 0.595920D-01 0.297848D-01 -0.164228D+00 -0.188359D+00 0.376392D-01 - 7 -0.597284D-02 0.168822D-01 0.258644D-02 0.389623D-02 0.490562D-01 - 8 -0.106111D-01 0.677143D-02 0.399331D-02 -0.177373D-02 -0.171804D+00 - 9 0.105778D-01 -0.196343D-01 -0.150317D-01 0.923776D-01 -0.901414D-01 - 10 -0.404705D-02 -0.857371D-02 -0.263180D-02 -0.886086D-01 -0.116183D+00 - 11 -0.277310D-02 -0.419716D-02 -0.219478D-02 -0.109974D+00 -0.258217D+00 - 12 0.131645D-01 0.220697D-01 0.425969D-02 0.372101D-02 -0.427929D-02 - 13 -0.140501D+00 -0.112581D+00 -0.312532D-01 -0.752563D-02 -0.108401D-01 - 14 -0.111562D+00 -0.181724D+00 -0.411464D-01 -0.535682D-02 -0.109018D-01 - 15 -0.318076D-01 -0.417647D-01 -0.586444D-01 0.179981D-01 0.234437D-01 - 16 -0.149524D+00 0.506993D-01 -0.974149D-01 0.144359D-01 -0.415091D-02 - 17 0.544456D-01 -0.713179D-01 0.481214D-01 0.522292D-02 -0.570195D-02 - 18 -0.104078D+00 0.480886D-01 -0.142717D+00 -0.137604D-01 0.134589D-01 - 19 0.528500D-02 -0.206082D-02 0.841728D-02 -0.732890D-01 -0.187912D-01 - 20 0.858762D-02 0.155582D-02 -0.104234D-02 0.385981D-01 0.909803D-03 - 21 -0.271103D-02 0.721930D-02 -0.124645D-01 0.512969D-02 0.169268D-01 - 22 -0.116384D+00 0.948724D-01 0.551908D-01 -0.770107D-02 0.112724D-01 - 23 0.956911D-01 -0.183827D+00 -0.778354D-01 -0.714749D-02 0.104582D-01 - 24 0.543501D-01 -0.759949D-01 -0.904630D-01 0.120159D-01 -0.211954D-01 - 25 0.164357D-02 0.942921D-03 0.814897D-03 -0.465371D-02 0.732344D-02 - 26 -0.189848D-02 0.100475D-02 0.681444D-03 -0.332002D-02 -0.142994D-01 - 27 -0.107330D-02 0.140853D-03 0.215537D-02 -0.986504D-02 -0.230313D-01 - 28 0.981328D-03 0.118892D-02 -0.258043D-02 -0.268321D-02 0.477983D-02 - 29 0.520315D-03 -0.296279D-02 0.467229D-03 0.151885D-01 0.320166D-02 - 30 0.351908D-02 -0.456175D-02 -0.101598D-02 0.123377D-01 0.128758D-01 - 6 7 8 9 10 - 6 0.344175D+00 - 7 0.192614D+00 0.264241D+00 - 8 -0.166017D+00 0.121115D+00 0.537187D+00 - 9 -0.109868D+00 -0.251502D+00 0.331955D-01 0.346713D+00 - 10 0.139845D-01 0.781219D-02 0.162351D-01 -0.399664D-02 0.877520D-01 - 11 -0.736443D-02 -0.742254D-02 -0.170292D-01 0.185836D-02 0.118145D+00 - 12 -0.476983D-01 -0.500725D-02 -0.163322D-01 -0.391782D-02 -0.128740D-01 - 13 -0.651236D-03 -0.112753D-02 0.102590D-03 -0.560505D-03 -0.897827D-03 - 14 0.212190D-02 -0.482936D-03 0.160910D-02 -0.602065D-04 -0.155213D-02 - 15 0.506828D-02 -0.103727D-02 0.754733D-03 0.134026D-02 0.310323D-02 - 16 0.107963D-01 0.109981D-03 -0.380206D-03 -0.187302D-02 0.844421D-05 - 17 0.120911D-01 -0.212166D-02 0.337599D-02 0.153773D-02 -0.406943D-03 - 18 -0.269513D-01 0.141133D-02 -0.412678D-02 0.609577D-03 0.533411D-03 - 19 -0.965499D-01 -0.309678D-01 0.252486D-02 -0.575571D-02 -0.338837D-02 - 20 0.982927D-01 -0.578552D-01 0.175531D-01 -0.589772D-02 -0.103764D-01 - 21 0.229320D-01 -0.111126D+00 0.736670D-01 -0.397503D-01 0.668988D-03 - 22 0.667506D-02 -0.645488D-03 -0.263159D-02 0.799102D-03 0.129588D-03 - 23 0.544710D-02 -0.644474D-03 -0.350413D-03 0.147079D-02 0.263866D-03 - 24 -0.151284D-01 0.450494D-02 0.318913D-02 -0.232884D-02 -0.491762D-03 - 25 0.165298D-02 -0.472449D-01 -0.591156D-01 0.196467D-01 -0.271828D-03 - 26 0.147369D-02 -0.601911D-01 -0.304445D+00 0.310061D-01 0.329569D-02 - 27 0.435165D-02 0.302001D-01 0.345241D-01 -0.429513D-01 0.257713D-02 - 28 0.245032D-03 -0.190101D+00 -0.654650D-01 0.140286D+00 0.151146D-02 - 29 -0.134693D-01 -0.583351D-01 -0.728679D-01 0.466653D-01 -0.847619D-03 - 30 -0.126532D-01 0.137355D+00 0.371519D-01 -0.134815D+00 -0.873045D-03 - 11 12 13 14 15 - 11 0.274728D+00 - 12 0.789853D-02 0.482991D-01 - 13 0.849137D-04 0.192104D-02 0.151609D+00 - 14 0.916040D-03 0.158194D-02 0.126576D+00 0.198906D+00 - 15 0.118795D-02 -0.395927D-02 0.340650D-01 0.415619D-01 0.649957D-01 - 16 0.148090D-03 -0.613084D-03 -0.146649D-01 0.669450D-02 -0.129890D-01 - 17 -0.859040D-04 -0.325100D-03 -0.161660D-01 0.845326D-02 -0.161170D-01 - 18 0.239897D-04 0.591987D-03 -0.582898D-02 0.185861D-02 -0.535408D-02 - 19 0.145921D-02 -0.133198D-02 0.133555D-02 0.616105D-03 -0.348102D-04 - 20 0.288170D-02 -0.884533D-02 -0.111427D-02 -0.130759D-02 0.217958D-03 - 21 0.138083D-02 0.304761D-02 -0.966223D-03 -0.137307D-02 0.103014D-03 - 22 -0.116914D-03 -0.414358D-03 0.119864D-01 -0.146641D-01 -0.901076D-02 - 23 0.587804D-03 -0.697350D-03 0.128131D-01 -0.167672D-01 -0.883055D-02 - 24 0.450976D-03 0.924769D-03 0.313212D-02 -0.459202D-02 -0.373957D-02 - 25 -0.327918D-03 0.151774D-03 -0.232725D-03 0.313146D-04 0.101064D-03 - 26 -0.688191D-03 -0.506038D-03 0.687499D-03 0.557816D-03 -0.432517D-03 - 27 -0.393455D-02 -0.270489D-02 0.352673D-03 0.135640D-03 0.137341D-03 - 28 0.777080D-03 0.128231D-02 0.181810D-04 -0.299159D-03 -0.388073D-03 - 29 0.110411D-02 -0.564947D-03 0.437423D-03 0.257619D-03 -0.213774D-04 - 30 0.693130D-03 0.115717D-02 -0.210696D-03 -0.882688D-04 0.526969D-04 - 16 17 18 19 20 - 16 0.161514D+00 - 17 -0.569509D-01 0.750856D-01 - 18 0.111186D+00 -0.586427D-01 0.162220D+00 - 19 -0.169311D-03 0.388106D-03 0.977808D-03 0.996799D-01 - 20 -0.942828D-03 -0.208226D-02 0.412052D-02 0.186433D-01 -0.200794D-01 - 21 0.190091D-02 -0.218832D-02 0.169924D-02 0.981126D-01 -0.917923D-01 - 22 -0.118005D-01 0.163916D-01 0.881783D-02 0.539697D-03 -0.623108D-04 - 23 0.478250D-02 -0.815680D-02 -0.383906D-02 -0.611832D-04 0.232751D-03 - 24 -0.103807D-01 0.157727D-01 0.964575D-02 -0.350688D-04 -0.405224D-03 - 25 0.244843D-03 -0.566322D-03 0.503211D-03 0.571400D-02 0.930899D-02 - 26 0.224097D-03 0.247921D-03 -0.701253D-03 -0.316735D-02 -0.184445D-02 - 27 -0.285206D-03 -0.143223D-03 -0.832482D-04 0.213633D-02 0.769733D-02 - 28 -0.154822D-03 -0.236267D-03 0.237937D-03 -0.473973D-02 -0.478702D-02 - 29 -0.123585D-03 0.182091D-03 -0.240819D-03 0.448923D-03 0.218059D-02 - 30 -0.327402D-03 -0.106589D-03 0.338929D-03 -0.593649D-02 -0.234563D-02 - 21 22 23 24 25 - 21 0.186243D-01 - 22 0.538145D-03 0.123768D+00 - 23 0.282274D-04 -0.105559D+00 0.197179D+00 - 24 0.950490D-03 -0.631292D-01 0.834734D-01 0.101335D+00 - 25 0.350434D-03 -0.122753D-03 -0.106740D-03 -0.196623D-03 0.454178D-01 - 26 -0.382357D-03 0.382785D-04 0.284290D-03 0.165430D-03 0.627396D-01 - 27 -0.110524D-02 -0.141903D-03 0.297690D-03 0.225205D-03 -0.236427D-01 - 28 0.810259D-02 0.229947D-03 -0.317964D-04 0.230351D-03 -0.494327D-03 - 29 -0.348607D-02 0.459142D-03 0.359395D-03 -0.864059D-03 -0.202297D-01 - 30 0.596332D-02 0.675328D-03 0.485174D-03 -0.142152D-02 0.618299D-03 - 26 27 28 29 30 - 26 0.320675D+00 - 27 -0.301134D-01 0.409407D-01 - 28 0.159177D-02 -0.258015D-03 0.195432D+00 - 29 -0.149264D-02 0.144268D-01 0.624817D-01 0.700378D-01 - 30 -0.119103D-02 -0.965573D-03 -0.147158D+00 -0.429128D-01 0.143359D+00 - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Force constants in internal coordinates: - 1 2 3 4 5 - 1 0.303143D+00 - 2 0.749905D-02 0.315544D+00 - 3 0.140736D-01 0.426819D-02 0.302395D+00 - 4 0.642803D-02 0.279387D-02 0.388610D-02 0.321846D+00 - 5 0.534349D-02 0.232742D-02 0.508785D-02 -0.610859D-03 0.314434D+00 - 6 0.399684D-02 -0.416273D-03 0.353201D-03 0.575993D-03 0.524941D-02 - 7 0.557023D-02 -0.116235D-02 -0.346389D-02 0.139168D-04 0.567601D-01 - 8 0.696168D-03 0.675729D-03 0.233685D-03 -0.184107D-03 0.427207D-02 - 9 -0.957202D-03 -0.140610D-04 -0.579649D-05 0.251462D-03 0.388455D-02 - 10 0.164860D-01 0.220981D-02 -0.570135D-02 -0.531875D-02 -0.331704D-02 - 11 0.146873D-01 -0.639536D-02 -0.502079D-03 -0.593297D-02 0.180826D-02 - 12 0.166956D-01 -0.553095D-02 -0.535546D-02 0.876255D-03 0.451197D-02 - 13 -0.176379D-01 0.527035D-02 0.665872D-02 0.285325D-03 -0.783879D-03 - 14 -0.166090D-01 0.470162D-02 0.292156D-04 0.509432D-02 -0.424461D-03 - 15 -0.170385D-01 0.501378D-03 0.576417D-02 0.559380D-02 -0.206730D-02 - 16 0.112627D-01 -0.335839D-02 -0.243698D-02 0.349992D-02 0.175408D-01 - 17 0.564610D-02 0.313563D-02 0.899606D-03 -0.156735D-02 -0.224814D-01 - 18 0.586882D-02 -0.208088D-02 -0.729764D-03 0.680651D-03 0.175563D-01 - 19 -0.153711D-01 -0.198070D-03 0.103750D-02 -0.172497D-02 0.892239D-02 - 20 -0.744002D-02 0.255776D-02 0.232483D-02 -0.329604D-03 -0.282891D-01 - 21 -0.771822D-02 -0.856512D-03 -0.487525D-03 0.113610D-03 0.863602D-02 - 22 -0.340441D-02 0.479999D-03 0.638905D-03 -0.983141D-03 0.103727D-01 - 23 0.324742D-02 0.100678D-03 -0.806905D-04 0.113155D-02 0.104766D-01 - 24 0.384267D-03 -0.597139D-03 -0.624645D-03 -0.971599D-04 -0.210967D-01 - 25 -0.237469D-02 0.535712D-03 0.480903D-02 -0.292500D-02 -0.114398D-01 - 26 -0.190882D-02 -0.613025D-03 0.372706D-02 -0.279757D-02 0.118850D-02 - 27 0.722981D-03 -0.664418D-03 0.306400D-02 -0.389213D-02 0.101258D-01 - 28 -0.675796D-03 -0.334163D-02 0.507638D-03 0.411344D-02 -0.946297D-02 - 29 -0.209926D-03 -0.449037D-02 -0.574324D-03 0.424087D-02 0.316534D-02 - 30 0.242187D-02 -0.454176D-02 -0.123739D-02 0.314630D-02 0.121026D-01 - 31 -0.605572D-03 0.427863D-02 -0.282878D-02 0.488535D-03 -0.111840D-01 - 32 -0.139702D-03 0.312989D-02 -0.391074D-02 0.615968D-03 0.144430D-02 - 33 0.249209D-02 0.307850D-02 -0.457381D-02 -0.478598D-03 0.103816D-01 - 34 0.326095D-02 -0.266145D-03 -0.562446D-03 0.492058D-03 0.364712D-02 - 35 0.409271D-02 -0.434184D-03 -0.904191D-03 0.643967D-03 -0.117867D-02 - 36 -0.183600D-02 0.602837D-04 0.497809D-03 0.372461D-03 -0.135780D-02 - 37 -0.100424D-02 -0.107755D-03 0.156063D-03 0.524370D-03 -0.618359D-02 - 38 0.137706D-02 0.138571D-04 0.845532D-03 -0.721509D-03 0.444061D-02 - 39 0.220883D-02 -0.154181D-03 0.503786D-03 -0.569600D-03 -0.385177D-03 - 6 7 8 9 10 - 6 0.331866D+00 - 7 -0.924233D-03 0.817479D-01 - 8 -0.101991D-02 -0.121720D-02 0.338257D+00 - 9 0.104468D-02 -0.115943D-02 0.254042D-03 0.339887D+00 - 10 0.363265D-02 -0.120235D-03 0.678202D-03 -0.723911D-03 0.101916D+00 - 11 -0.394128D-03 -0.116685D-02 0.774588D-03 -0.301560D-03 -0.179356D-01 - 12 -0.102786D-02 -0.291297D-03 -0.214849D-03 0.129990D-02 -0.207349D-01 - 13 -0.139800D-02 0.102225D-02 -0.607668D-03 0.196222D-03 -0.403081D-01 - 14 -0.109299D-02 -0.897167D-04 -0.368677D-03 -0.740736D-04 -0.403254D-01 - 15 0.145589D-03 0.760976D-03 -0.340370D-03 -0.433646D-03 0.133727D-01 - 16 -0.655261D-02 -0.475755D-01 -0.380745D-02 0.369609D-02 -0.795903D-02 - 17 0.358160D-02 0.236200D-01 0.760567D-04 -0.739692D-03 0.105318D-01 - 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38 0.383231D-03 -0.962859D-03 0.806435D-03 -0.493074D-03 -0.183916D-02 - 39 0.610759D-03 0.762801D-03 -0.155952D-02 -0.126134D-03 0.259080D-04 - 31 32 33 34 35 - 31 0.335652D-02 - 32 0.520992D-02 0.975787D-02 - 33 0.127928D-01 0.620450D-02 0.244233D-02 - 34 0.330276D-02 0.109641D-02 -0.345126D-02 0.715590D-02 - 35 0.105030D-02 0.157684D-02 -0.147270D-02 0.283692D-02 0.958316D-02 - 36 -0.108095D-03 -0.113071D-02 0.123656D-02 0.519204D-02 -0.141876D-02 - 37 -0.236056D-02 -0.650277D-03 0.321513D-02 0.873054D-03 0.532749D-02 - 38 0.848713D-03 -0.450796D-03 -0.179689D-02 -0.300421D-02 -0.836256D-02 - 39 -0.140375D-02 0.296361D-04 0.181678D-03 -0.732320D-02 -0.161631D-02 - 36 37 38 39 - 36 0.660699D-02 - 37 -0.381542D-05 0.445062D-02 - 38 0.100876D-02 -0.434959D-02 0.242194D-01 - 39 -0.560204D-02 0.104843D-03 0.188611D-01 0.245680D-01 - Leave Link 716 at Sat Jun 26 10:48:02 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Red2BG is reusing G-inverse. - Internal Forces: Max 0.006621308 RMS 0.002129348 - Search for a saddle point. - Step number 1 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Second derivative matrix not updated -- analytic derivatives used. - ITU= 0 - Eigenvalues --- -0.21703 0.00165 0.00711 0.01242 0.01801 - Eigenvalues --- 0.04405 0.04488 0.05141 0.08484 0.09692 - Eigenvalues --- 0.10419 0.12073 0.13440 0.14902 0.16675 - Eigenvalues --- 0.22967 0.29704 0.31118 0.31715 0.32693 - Eigenvalues --- 0.33036 0.33796 0.34010 0.34408 - Eigenvectors required to have negative eigenvalues: - R7 A11 D6 D3 D9 - 1 0.57161 -0.48437 0.25341 0.25332 0.25156 - D7 D1 D4 A9 A7 - 1 -0.20893 -0.20717 -0.20708 0.20005 0.13619 - RFO step: Lambda0=3.035198434D-06 Lambda=-5.53759902D-04. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00768277 RMS(Int)= 0.00005920 - Iteration 2 RMS(Cart)= 0.00004660 RMS(Int)= 0.00002426 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002426 - ITry= 1 IFail=0 DXMaxC= 1.87D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83018 0.00077 0.00000 0.00308 0.00308 2.83326 - R2 2.08303 -0.00440 0.00000 -0.01350 -0.01350 2.06953 - R3 2.09107 -0.00328 0.00000 -0.01050 -0.01050 2.08057 - R4 2.07786 -0.00428 0.00000 -0.01303 -0.01303 2.06483 - R5 2.81771 0.00169 0.00000 0.00596 0.00596 2.82367 - R6 2.06762 -0.00616 0.00000 -0.01889 -0.01889 2.04874 - R7 2.45265 -0.00068 0.00000 0.00048 0.00048 2.45312 - R8 2.06463 -0.00662 0.00000 -0.02004 -0.02004 2.04459 - R9 2.06265 -0.00647 0.00000 -0.01930 -0.01930 2.04335 - A1 1.94179 0.00023 0.00000 0.00095 0.00095 1.94274 - A2 1.94099 0.00041 0.00000 0.00205 0.00205 1.94304 - A3 1.95349 0.00020 0.00000 -0.00006 -0.00006 1.95343 - A4 1.86277 -0.00036 0.00000 -0.00177 -0.00177 1.86100 - A5 1.88060 -0.00028 0.00000 -0.00151 -0.00151 1.87909 - A6 1.88024 -0.00026 0.00000 0.00014 0.00014 1.88038 - A7 2.10448 0.00004 0.00000 -0.00125 -0.00125 2.10323 - A8 2.07429 0.00001 0.00000 0.00269 0.00268 2.07697 - A9 2.06367 0.00004 0.00000 0.00155 0.00154 2.06521 - A10 2.03016 -0.00006 0.00000 -0.00053 -0.00053 2.02963 - A11 0.96583 0.00005 0.00000 -0.00404 -0.00404 0.96179 - A12 1.93874 -0.00008 0.00000 -0.00211 -0.00211 1.93663 - A13 2.07539 0.00014 0.00000 0.00160 0.00151 2.07691 - A14 2.08854 0.00028 0.00000 0.00253 0.00244 2.09098 - A15 2.07218 -0.00031 0.00000 0.00282 0.00274 2.07492 - D1 0.72034 0.00007 0.00000 0.00956 0.00956 0.72990 - D2 -2.84039 0.00004 0.00000 0.01188 0.01188 -2.82851 - D3 -0.40320 -0.00002 0.00000 0.01420 0.01420 -0.38900 - D4 -1.35370 0.00010 0.00000 0.00982 0.00982 -1.34388 - D5 1.36876 0.00007 0.00000 0.01213 0.01213 1.38089 - D6 -2.47724 0.00001 0.00000 0.01445 0.01445 -2.46278 - D7 2.82542 0.00001 0.00000 0.00825 0.00825 2.83367 - D8 -0.73530 -0.00002 0.00000 0.01056 0.01056 -0.72474 - D9 1.70188 -0.00008 0.00000 0.01288 0.01288 1.71477 - D10 -0.09320 -0.00019 0.00000 -0.01505 -0.01506 -0.10826 - D11 2.71967 0.00012 0.00000 0.00899 0.00899 2.72866 - D12 -2.82579 -0.00017 0.00000 -0.01806 -0.01806 -2.84386 - D13 -0.01292 0.00014 0.00000 0.00598 0.00599 -0.00693 - D14 1.74022 -0.00013 0.00000 -0.01408 -0.01409 1.72614 - D15 -1.73009 0.00018 0.00000 0.00996 0.00997 -1.72013 - Item Value Threshold Converged? - Maximum Force 0.006621 0.000015 NO - RMS Force 0.002129 0.000010 NO - Maximum Displacement 0.018694 0.000060 NO - RMS Displacement 0.007697 0.000040 NO - Predicted change in Energy=-2.764421D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 10:48:02 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.629751 -0.294321 -0.565103 - 2 6 0 -0.068748 -0.773080 0.672146 - 3 6 0 -0.578452 0.203683 1.681519 - 4 1 0 -0.544815 -1.747068 0.663453 - 5 1 0 1.319120 0.526480 -0.340603 - 6 1 0 -0.087568 0.090544 -1.306395 - 7 1 0 0.484678 -0.536954 1.822416 - 8 1 0 1.206374 -1.090533 -1.042028 - 9 1 0 -0.348122 1.253621 1.558261 - 10 1 0 -1.383781 -0.079992 2.344972 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.499298 0.000000 - 3 C 2.599052 1.494222 0.000000 - 4 H 2.235940 1.084144 2.200686 0.000000 - 5 H 1.095146 2.154227 2.791766 3.106671 0.000000 - 6 H 1.100991 2.158894 3.030082 2.732434 1.761125 - 7 H 2.404197 1.298136 1.303320 1.966577 2.550654 - 8 H 1.092660 2.159885 3.504041 2.531080 1.766193 - 9 H 2.803753 2.229522 1.081949 3.137436 2.629471 - 10 H 3.545248 2.237863 1.081294 2.512073 3.858212 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 3.242017 0.000000 - 8 H 1.771755 3.005384 0.000000 - 9 H 3.102723 1.992359 3.830538 0.000000 - 10 H 3.878367 1.993243 4.381993 1.862801 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 5.57D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -1.279922 -0.191143 -0.024519 - 2 6 0 0.040651 0.517045 0.024993 - 3 6 0 1.318304 -0.255145 -0.038435 - 4 1 0 0.091778 1.555904 -0.280827 - 5 1 0 -1.268115 -1.098625 0.588409 - 6 1 0 -1.526839 -0.506780 -1.049987 - 7 1 0 0.823030 0.291550 1.036028 - 8 1 0 -2.095558 0.440991 0.334717 - 9 1 0 1.279341 -1.336206 -0.018338 - 10 1 0 2.222165 0.228622 -0.382239 - --------------------------------------------------------------------- - Rotational constants (GHZ): 37.7679600 8.5433216 7.5749015 - Leave Link 202 at Sat Jun 26 10:48:02 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 76.1023656531 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 10:48:02 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 3.07D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 10:48:03 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 10:48:03 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.999999 0.001576 -0.000078 -0.000068 Ang= 0.18 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 - Leave Link 401 at Sat Jun 26 10:48:03 2021, MaxMem= 3355443200 cpu: 0.3 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -118.443890876975 - DIIS: error= 6.70D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.443890876975 IErMin= 1 ErrMin= 6.70D-04 - ErrMax= 6.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-04 BMatP= 3.68D-04 - IDIUse=3 WtCom= 9.93D-01 WtEn= 6.70D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.467 Goal= None Shift= 0.000 - Gap= 0.643 Goal= None Shift= 0.000 - RMSDP=1.28D-04 MaxDP=3.79D-03 OVMax= 4.69D-03 - - Cycle 2 Pass 1 IDiag 1: - E= -118.443981840781 Delta-E= -0.000090963806 Rises=F Damp=F - DIIS: error= 3.10D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.443981840781 IErMin= 2 ErrMin= 3.10D-04 - ErrMax= 3.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-05 BMatP= 3.68D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.10D-03 - Coeff-Com: 0.179D+00 0.821D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.178D+00 0.822D+00 - Gap= 0.181 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=6.09D-05 MaxDP=1.42D-03 DE=-9.10D-05 OVMax= 2.25D-03 - - Cycle 3 Pass 1 IDiag 1: - E= -118.443988250398 Delta-E= -0.000006409617 Rises=F Damp=F - DIIS: error= 2.69D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.443988250398 IErMin= 3 ErrMin= 2.69D-04 - ErrMax= 2.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-05 BMatP= 5.26D-05 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.69D-03 - Coeff-Com: 0.472D-02 0.437D+00 0.558D+00 - Coeff-En: 0.000D+00 0.354D+00 0.646D+00 - Coeff: 0.471D-02 0.437D+00 0.559D+00 - Gap= 0.181 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=2.68D-05 MaxDP=5.53D-04 DE=-6.41D-06 OVMax= 1.03D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -118.443996392695 Delta-E= -0.000008142296 Rises=F Damp=F - DIIS: error= 4.73D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.443996392695 IErMin= 4 ErrMin= 4.73D-05 - ErrMax= 4.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-07 BMatP= 3.24D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.566D-02 0.941D-01 0.156D+00 0.755D+00 - Coeff: -0.566D-02 0.941D-01 0.156D+00 0.755D+00 - Gap= 0.181 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=8.13D-06 MaxDP=2.53D-04 DE=-8.14D-06 OVMax= 3.88D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -118.443996499453 Delta-E= -0.000000106758 Rises=F Damp=F - DIIS: error= 2.45D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.443996499453 IErMin= 5 ErrMin= 2.45D-05 - ErrMax= 2.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-07 BMatP= 4.20D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.367D-02 0.115D-01 0.314D-01 0.391D+00 0.570D+00 - Coeff: -0.367D-02 0.115D-01 0.314D-01 0.391D+00 0.570D+00 - Gap= 0.181 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=2.08D-06 MaxDP=3.90D-05 DE=-1.07D-07 OVMax= 1.39D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -118.443996543557 Delta-E= -0.000000044104 Rises=F Damp=F - DIIS: error= 1.09D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.443996543557 IErMin= 6 ErrMin= 1.09D-05 - ErrMax= 1.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-08 BMatP= 1.54D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.703D-04-0.200D-01-0.284D-01-0.409D-01 0.198D+00 0.891D+00 - Coeff: 0.703D-04-0.200D-01-0.284D-01-0.409D-01 0.198D+00 0.891D+00 - Gap= 0.181 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=2.53D-06 MaxDP=8.05D-05 DE=-4.41D-08 OVMax= 1.20D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -118.443996551537 Delta-E= -0.000000007980 Rises=F Damp=F - DIIS: error= 1.55D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -118.443996551537 IErMin= 7 ErrMin= 1.55D-06 - ErrMax= 1.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 1.43D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.429D-03-0.394D-02-0.681D-02-0.513D-01-0.420D-01 0.164D+00 - Coeff-Com: 0.940D+00 - Coeff: 0.429D-03-0.394D-02-0.681D-02-0.513D-01-0.420D-01 0.164D+00 - Coeff: 0.940D+00 - Gap= 0.181 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=7.59D-07 MaxDP=2.23D-05 DE=-7.98D-09 OVMax= 3.49D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -118.443996552315 Delta-E= -0.000000000779 Rises=F Damp=F - DIIS: error= 4.99D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -118.443996552315 IErMin= 8 ErrMin= 4.99D-07 - ErrMax= 4.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.73D-11 BMatP= 1.06D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.645D-04 0.116D-02 0.138D-02-0.422D-02-0.256D-01-0.494D-01 - Coeff-Com: 0.145D+00 0.932D+00 - Coeff: 0.645D-04 0.116D-02 0.138D-02-0.422D-02-0.256D-01-0.494D-01 - Coeff: 0.145D+00 0.932D+00 - Gap= 0.181 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=2.08D-07 MaxDP=6.81D-06 DE=-7.79D-10 OVMax= 9.99D-06 - - Cycle 9 Pass 1 IDiag 1: - E= -118.443996552388 Delta-E= -0.000000000073 Rises=F Damp=F - DIIS: error= 1.89D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -118.443996552388 IErMin= 9 ErrMin= 1.89D-07 - ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-11 BMatP= 8.73D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.468D-04 0.777D-03 0.115D-02 0.595D-02 0.893D-03-0.330D-01 - Coeff-Com: -0.919D-01 0.191D+00 0.925D+00 - Coeff: -0.468D-04 0.777D-03 0.115D-02 0.595D-02 0.893D-03-0.330D-01 - Coeff: -0.919D-01 0.191D+00 0.925D+00 - Gap= 0.181 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=7.48D-08 MaxDP=2.33D-06 DE=-7.26D-11 OVMax= 3.40D-06 - - Cycle 10 Pass 1 IDiag 1: - E= -118.443996552398 Delta-E= -0.000000000010 Rises=F Damp=F - DIIS: error= 1.19D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -118.443996552398 IErMin=10 ErrMin= 1.19D-07 - ErrMax= 1.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-12 BMatP= 1.63D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.352D-04 0.114D-03 0.237D-03 0.376D-02 0.591D-02-0.597D-02 - Coeff-Com: -0.739D-01-0.907D-01 0.476D+00 0.685D+00 - Coeff: -0.352D-04 0.114D-03 0.237D-03 0.376D-02 0.591D-02-0.597D-02 - Coeff: -0.739D-01-0.907D-01 0.476D+00 0.685D+00 - Gap= 0.181 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=2.46D-08 MaxDP=6.52D-07 DE=-9.98D-12 OVMax= 1.07D-06 - - Cycle 11 Pass 1 IDiag 1: - E= -118.443996552400 Delta-E= -0.000000000002 Rises=F Damp=F - DIIS: error= 1.71D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -118.443996552400 IErMin=11 ErrMin= 1.71D-08 - ErrMax= 1.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.11D-14 BMatP= 6.10D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.945D-07-0.520D-04-0.573D-04-0.607D-04 0.449D-03 0.196D-02 - Coeff-Com: -0.503D-04-0.231D-01-0.222D-01 0.705D-01 0.973D+00 - Coeff: 0.945D-07-0.520D-04-0.573D-04-0.607D-04 0.449D-03 0.196D-02 - Coeff: -0.503D-04-0.231D-01-0.222D-01 0.705D-01 0.973D+00 - Gap= 0.181 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=4.12D-09 MaxDP=9.63D-08 DE=-1.82D-12 OVMax= 1.41D-07 - - SCF Done: E(UB3LYP) = -118.443996552 A.U. after 11 cycles - NFock= 11 Conv=0.41D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 - = 0.00000000000 - KE= 1.178479564120D+02 PE=-4.259123724339D+02 EE= 1.135180538165D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7579, after 0.7500 - Leave Link 502 at Sat Jun 26 10:48:10 2021, MaxMem= 3355443200 cpu: 59.5 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 10:48:10 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 10:48:10 2021, MaxMem= 3355443200 cpu: 3.5 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 10:48:10 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 10:48:12 2021, MaxMem= 3355443200 cpu: 14.0 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-5.58031873D-02 3.94242419D-02 3.13286421D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000062083 -0.000018549 0.000041576 - 2 6 0.000094194 0.000153658 0.000010958 - 3 6 0.000055463 -0.000130271 -0.000107733 - 4 1 -0.000066108 -0.000167161 0.000003903 - 5 1 0.000058662 0.000053445 0.000019280 - 6 1 -0.000030514 0.000023941 -0.000025167 - 7 1 0.000007617 -0.000010986 -0.000011596 - 8 1 0.000032699 -0.000059856 -0.000038780 - 9 1 0.000049840 0.000206487 -0.000017571 - 10 1 -0.000139770 -0.000050706 0.000125131 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000206487 RMS 0.000081850 - Leave Link 716 at Sat Jun 26 10:48:12 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000212737 RMS 0.000058260 - Search for a saddle point. - Step number 2 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 - ITU= 0 0 - Eigenvalues --- -0.21697 0.00086 0.00708 0.01238 0.01765 - Eigenvalues --- 0.04404 0.04488 0.05141 0.08484 0.09693 - Eigenvalues --- 0.10419 0.12073 0.13440 0.14902 0.16676 - Eigenvalues --- 0.22967 0.29713 0.31141 0.31715 0.32839 - Eigenvalues --- 0.33063 0.33825 0.34012 0.34906 - Eigenvectors required to have negative eigenvalues: - R7 A11 D6 D3 D9 - 1 -0.57166 0.48404 -0.25340 -0.25331 -0.25157 - D7 D1 D4 A9 A7 - 1 0.20922 0.20747 0.20739 -0.19933 -0.13644 - RFO step: Lambda0=5.345766052D-09 Lambda=-9.21873391D-07. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00358053 RMS(Int)= 0.00000846 - Iteration 2 RMS(Cart)= 0.00000901 RMS(Int)= 0.00000009 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 - ITry= 1 IFail=0 DXMaxC= 9.58D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83326 0.00000 0.00000 -0.00001 -0.00001 2.83325 - R2 2.06953 0.00008 0.00000 0.00033 0.00033 2.06986 - R3 2.08057 0.00005 0.00000 0.00016 0.00016 2.08073 - R4 2.06483 0.00008 0.00000 0.00019 0.00019 2.06502 - R5 2.82367 0.00003 0.00000 -0.00004 -0.00004 2.82363 - R6 2.04874 0.00018 0.00000 0.00055 0.00055 2.04928 - R7 2.45312 -0.00001 0.00000 0.00001 0.00001 2.45313 - R8 2.04459 0.00021 0.00000 0.00066 0.00066 2.04525 - R9 2.04335 0.00019 0.00000 0.00059 0.00059 2.04394 - A1 1.94274 -0.00000 0.00000 0.00020 0.00020 1.94294 - A2 1.94304 -0.00000 0.00000 0.00004 0.00004 1.94308 - A3 1.95343 -0.00000 0.00000 -0.00021 -0.00021 1.95322 - A4 1.86100 0.00000 0.00000 -0.00009 -0.00009 1.86091 - A5 1.87909 0.00000 0.00000 -0.00013 -0.00013 1.87896 - A6 1.88038 0.00000 0.00000 0.00019 0.00019 1.88058 - A7 2.10323 -0.00001 0.00000 -0.00022 -0.00022 2.10301 - A8 2.07697 0.00000 0.00000 0.00019 0.00019 2.07716 - A9 2.06521 -0.00001 0.00000 0.00026 0.00026 2.06548 - A10 2.02963 0.00000 0.00000 0.00001 0.00001 2.02964 - A11 0.96179 0.00002 0.00000 0.00002 0.00002 0.96181 - A12 1.93663 -0.00000 0.00000 -0.00035 -0.00035 1.93628 - A13 2.07691 0.00000 0.00000 0.00009 0.00009 2.07699 - A14 2.09098 0.00000 0.00000 0.00024 0.00024 2.09123 - A15 2.07492 -0.00000 0.00000 0.00006 0.00006 2.07497 - D1 0.72990 0.00001 0.00000 0.00840 0.00840 0.73830 - D2 -2.82851 0.00001 0.00000 0.00833 0.00833 -2.82019 - D3 -0.38900 -0.00000 0.00000 0.00834 0.00834 -0.38066 - D4 -1.34388 0.00001 0.00000 0.00835 0.00835 -1.33553 - D5 1.38089 0.00001 0.00000 0.00828 0.00828 1.38918 - D6 -2.46278 -0.00000 0.00000 0.00830 0.00830 -2.45448 - D7 2.83367 0.00001 0.00000 0.00823 0.00823 2.84190 - D8 -0.72474 0.00001 0.00000 0.00816 0.00816 -0.71659 - D9 1.71477 -0.00000 0.00000 0.00817 0.00817 1.72294 - D10 -0.10826 -0.00001 0.00000 -0.00135 -0.00135 -0.10961 - D11 2.72866 0.00000 0.00000 0.00008 0.00008 2.72874 - D12 -2.84386 -0.00000 0.00000 -0.00132 -0.00132 -2.84518 - D13 -0.00693 0.00001 0.00000 0.00011 0.00011 -0.00682 - D14 1.72614 -0.00001 0.00000 -0.00088 -0.00088 1.72526 - D15 -1.72013 0.00000 0.00000 0.00055 0.00055 -1.71957 - Item Value Threshold Converged? - Maximum Force 0.000213 0.000015 NO - RMS Force 0.000058 0.000010 NO - Maximum Displacement 0.009583 0.000060 NO - RMS Displacement 0.003581 0.000040 NO - Predicted change in Energy=-4.582636D-07 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 10:48:12 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.629954 -0.294359 -0.565003 - 2 6 0 -0.067557 -0.773343 0.672709 - 3 6 0 -0.579820 0.203622 1.680562 - 4 1 0 -0.541384 -1.748756 0.665314 - 5 1 0 1.323642 0.522955 -0.340232 - 6 1 0 -0.087540 0.095615 -1.303577 - 7 1 0 0.484820 -0.534580 1.822942 - 8 1 0 1.202013 -1.091994 -1.045264 - 9 1 0 -0.350939 1.254148 1.556552 - 10 1 0 -1.384752 -0.080928 2.344635 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.499292 0.000000 - 3 C 2.598865 1.494203 0.000000 - 4 H 2.236288 1.084434 2.200905 0.000000 - 5 H 1.095321 2.154500 2.794414 3.106463 0.000000 - 6 H 1.101076 2.158979 3.026399 2.735728 1.761274 - 7 H 2.404382 1.298139 1.303331 1.966576 2.549769 - 8 H 1.092760 2.159809 3.504807 2.529198 1.766331 - 9 H 2.803751 2.229844 1.082299 3.138154 2.633753 - 10 H 3.545502 2.238254 1.081609 2.512576 3.861164 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 3.240349 0.000000 - 8 H 1.772029 3.008601 0.000000 - 9 H 3.097082 1.992236 3.832165 0.000000 - 10 H 3.876000 1.993304 4.382354 1.863404 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 3.65D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -1.279870 -0.191157 -0.024595 - 2 6 0 0.040633 0.517136 0.025077 - 3 6 0 1.318168 -0.255194 -0.038602 - 4 1 0 0.091883 1.556341 -0.280577 - 5 1 0 -1.270874 -1.094432 0.594873 - 6 1 0 -1.522875 -0.514060 -1.048827 - 7 1 0 0.823261 0.291708 1.035939 - 8 1 0 -2.096693 0.443834 0.327131 - 9 1 0 1.279224 -1.336586 -0.017512 - 10 1 0 2.222490 0.228485 -0.382308 - --------------------------------------------------------------------- - Rotational constants (GHZ): 37.7544209 8.5439834 7.5748998 - Leave Link 202 at Sat Jun 26 10:48:12 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 76.0978954146 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 10:48:12 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 3.07D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 10:48:12 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 10:48:12 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.999999 0.001009 0.000156 0.000024 Ang= 0.12 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 - Leave Link 401 at Sat Jun 26 10:48:13 2021, MaxMem= 3355443200 cpu: 0.3 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -118.443987279300 - DIIS: error= 3.21D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.443987279300 IErMin= 1 ErrMin= 3.21D-04 - ErrMax= 3.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-05 BMatP= 2.16D-05 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.21D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.467 Goal= None Shift= 0.000 - Gap= 0.643 Goal= None Shift= 0.000 - RMSDP=2.66D-05 MaxDP=3.55D-04 OVMax= 1.24D-03 - - Cycle 2 Pass 1 IDiag 1: - E= -118.443996570180 Delta-E= -0.000009290879 Rises=F Damp=F - DIIS: error= 3.55D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.443996570180 IErMin= 2 ErrMin= 3.55D-05 - ErrMax= 3.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-07 BMatP= 2.16D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.702D-01 0.107D+01 - Coeff: -0.702D-01 0.107D+01 - Gap= 0.181 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=6.18D-06 MaxDP=1.74D-04 DE=-9.29D-06 OVMax= 2.03D-04 - - Cycle 3 Pass 1 IDiag 1: - E= -118.443996668960 Delta-E= -0.000000098780 Rises=F Damp=F - DIIS: error= 2.22D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.443996668960 IErMin= 3 ErrMin= 2.22D-05 - ErrMax= 2.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-07 BMatP= 2.44D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.418D-01 0.551D+00 0.490D+00 - Coeff: -0.418D-01 0.551D+00 0.490D+00 - Gap= 0.181 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=2.25D-06 MaxDP=5.17D-05 DE=-9.88D-08 OVMax= 1.17D-04 - - Cycle 4 Pass 1 IDiag 1: - E= -118.443996710687 Delta-E= -0.000000041727 Rises=F Damp=F - DIIS: error= 5.58D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.443996710687 IErMin= 4 ErrMin= 5.58D-06 - ErrMax= 5.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.91D-09 BMatP= 1.65D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.126D-02-0.710D-02 0.156D+00 0.852D+00 - Coeff: -0.126D-02-0.710D-02 0.156D+00 0.852D+00 - Gap= 0.181 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=7.70D-07 MaxDP=1.90D-05 DE=-4.17D-08 OVMax= 2.97D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.443996712813 Delta-E= -0.000000002126 Rises=F Damp=F - DIIS: error= 1.63D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.443996712813 IErMin= 5 ErrMin= 1.63D-06 - ErrMax= 1.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-09 BMatP= 7.91D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.264D-02-0.473D-01 0.441D-01 0.423D+00 0.578D+00 - Coeff: 0.264D-02-0.473D-01 0.441D-01 0.423D+00 0.578D+00 - Gap= 0.181 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=2.82D-07 MaxDP=7.08D-06 DE=-2.13D-09 OVMax= 1.23D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -118.443996713285 Delta-E= -0.000000000472 Rises=F Damp=F - DIIS: error= 6.58D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.443996713285 IErMin= 6 ErrMin= 6.58D-07 - ErrMax= 6.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-10 BMatP= 1.64D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D-02-0.128D-01-0.994D-02-0.285D-01 0.169D+00 0.881D+00 - Coeff: 0.100D-02-0.128D-01-0.994D-02-0.285D-01 0.169D+00 0.881D+00 - Gap= 0.181 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=1.29D-07 MaxDP=4.62D-06 DE=-4.72D-10 OVMax= 4.84D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -118.443996713332 Delta-E= -0.000000000047 Rises=F Damp=F - DIIS: error= 1.15D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -118.443996713332 IErMin= 7 ErrMin= 1.15D-07 - ErrMax= 1.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.80D-12 BMatP= 1.14D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.109D-03 0.298D-02-0.596D-02-0.491D-01-0.270D-01 0.160D+00 - Coeff-Com: 0.919D+00 - Coeff: -0.109D-03 0.298D-02-0.596D-02-0.491D-01-0.270D-01 0.160D+00 - Coeff: 0.919D+00 - Gap= 0.181 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=3.85D-08 MaxDP=1.20D-06 DE=-4.72D-11 OVMax= 1.74D-06 - - Cycle 8 Pass 1 IDiag 1: - E= -118.443996713336 Delta-E= -0.000000000003 Rises=F Damp=F - DIIS: error= 3.74D-08 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -118.443996713336 IErMin= 8 ErrMin= 3.74D-08 - ErrMax= 3.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-13 BMatP= 5.80D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.836D-04 0.150D-02-0.104D-02-0.101D-01-0.166D-01-0.101D-01 - Coeff-Com: 0.242D+00 0.794D+00 - Coeff: -0.836D-04 0.150D-02-0.104D-02-0.101D-01-0.166D-01-0.101D-01 - Coeff: 0.242D+00 0.794D+00 - Gap= 0.181 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=1.16D-08 MaxDP=3.70D-07 DE=-3.47D-12 OVMax= 5.03D-07 - - Cycle 9 Pass 1 IDiag 1: - E= -118.443996713335 Delta-E= 0.000000000000 Rises=F Damp=F - DIIS: error= 2.32D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 8 EnMin= -118.443996713336 IErMin= 9 ErrMin= 2.32D-08 - ErrMax= 2.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-13 BMatP= 6.73D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.283D-05-0.152D-03 0.783D-03 0.661D-02 0.275D-03-0.320D-01 - Coeff-Com: -0.105D+00 0.207D+00 0.923D+00 - Coeff: -0.283D-05-0.152D-03 0.783D-03 0.661D-02 0.275D-03-0.320D-01 - Coeff: -0.105D+00 0.207D+00 0.923D+00 - Gap= 0.181 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=6.86D-09 MaxDP=2.20D-07 DE= 2.27D-13 OVMax= 3.27D-07 - - SCF Done: E(UB3LYP) = -118.443996713 A.U. after 9 cycles - NFock= 9 Conv=0.69D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 - = 0.00000000000 - KE= 1.178461636031D+02 PE=-4.259020617731D+02 EE= 1.135140060420D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7579, after 0.7500 - Leave Link 502 at Sat Jun 26 10:48:18 2021, MaxMem= 3355443200 cpu: 47.1 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 10:48:18 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 10:48:18 2021, MaxMem= 3355443200 cpu: 3.4 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 10:48:18 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 10:48:20 2021, MaxMem= 3355443200 cpu: 13.3 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-5.52185915D-02 3.96118257D-02 3.19366578D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000010644 0.000001741 -0.000000622 - 2 6 -0.000021745 -0.000009301 0.000001745 - 3 6 0.000018925 0.000012293 0.000030179 - 4 1 -0.000001218 0.000026508 -0.000006531 - 5 1 -0.000011997 0.000000907 -0.000003667 - 6 1 0.000000413 -0.000012880 -0.000002443 - 7 1 0.000005032 -0.000009065 -0.000000819 - 8 1 0.000004683 0.000005552 0.000006647 - 9 1 -0.000018809 -0.000025919 -0.000004079 - 10 1 0.000014073 0.000010163 -0.000020409 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000030179 RMS 0.000013091 - Leave Link 716 at Sat Jun 26 10:48:20 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000028927 RMS 0.000008539 - Search for a saddle point. - Step number 3 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 - ITU= 0 0 0 - Eigenvalues --- -0.21697 0.00160 0.00710 0.01241 0.01780 - Eigenvalues --- 0.04404 0.04488 0.05141 0.08484 0.09693 - Eigenvalues --- 0.10419 0.12073 0.13440 0.14902 0.16676 - Eigenvalues --- 0.22967 0.29713 0.31141 0.31715 0.32836 - Eigenvalues --- 0.33065 0.33826 0.34012 0.34913 - Eigenvectors required to have negative eigenvalues: - R7 A11 D6 D3 D9 - 1 0.57166 -0.48402 0.25339 0.25331 0.25157 - D7 D1 D4 A9 A7 - 1 -0.20924 -0.20749 -0.20741 0.19922 0.13650 - RFO step: Lambda0=4.020256350D-13 Lambda=-2.83231881D-07. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00180866 RMS(Int)= 0.00000216 - Iteration 2 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000004 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 - ITry= 1 IFail=0 DXMaxC= 4.83D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83325 0.00000 0.00000 -0.00001 -0.00001 2.83325 - R2 2.06986 -0.00001 0.00000 -0.00005 -0.00005 2.06980 - R3 2.08073 -0.00000 0.00000 -0.00002 -0.00002 2.08072 - R4 2.06502 -0.00000 0.00000 0.00002 0.00002 2.06503 - R5 2.82363 -0.00000 0.00000 0.00001 0.00001 2.82365 - R6 2.04928 -0.00002 0.00000 -0.00004 -0.00004 2.04924 - R7 2.45313 -0.00000 0.00000 0.00006 0.00006 2.45319 - R8 2.04525 -0.00003 0.00000 -0.00006 -0.00006 2.04519 - R9 2.04394 -0.00003 0.00000 -0.00005 -0.00005 2.04389 - A1 1.94294 0.00000 0.00000 -0.00010 -0.00010 1.94284 - A2 1.94308 -0.00000 0.00000 -0.00001 -0.00001 1.94306 - A3 1.95322 0.00000 0.00000 0.00011 0.00011 1.95332 - A4 1.86091 0.00000 0.00000 0.00005 0.00005 1.86096 - A5 1.87896 -0.00000 0.00000 0.00006 0.00006 1.87902 - A6 1.88058 -0.00000 0.00000 -0.00011 -0.00011 1.88047 - A7 2.10301 0.00000 0.00000 0.00015 0.00015 2.10316 - A8 2.07716 -0.00000 0.00000 -0.00012 -0.00012 2.07704 - A9 2.06548 0.00000 0.00000 -0.00015 -0.00015 2.06533 - A10 2.02964 -0.00000 0.00000 0.00000 0.00000 2.02964 - A11 0.96181 0.00000 0.00000 -0.00003 -0.00003 0.96178 - A12 1.93628 0.00000 0.00000 0.00019 0.00019 1.93647 - A13 2.07699 -0.00000 0.00000 -0.00002 -0.00003 2.07697 - A14 2.09123 -0.00000 0.00000 -0.00013 -0.00013 2.09110 - A15 2.07497 -0.00000 0.00000 -0.00011 -0.00011 2.07487 - D1 0.73830 -0.00001 0.00000 -0.00431 -0.00431 0.73399 - D2 -2.82019 -0.00001 0.00000 -0.00422 -0.00422 -2.82440 - D3 -0.38066 -0.00001 0.00000 -0.00426 -0.00426 -0.38492 - D4 -1.33553 -0.00001 0.00000 -0.00430 -0.00430 -1.33982 - D5 1.38918 -0.00001 0.00000 -0.00421 -0.00421 1.38496 - D6 -2.45448 -0.00001 0.00000 -0.00425 -0.00425 -2.45874 - D7 2.84190 -0.00001 0.00000 -0.00422 -0.00422 2.83768 - D8 -0.71659 -0.00001 0.00000 -0.00414 -0.00414 -0.72072 - D9 1.72294 -0.00001 0.00000 -0.00418 -0.00418 1.71876 - D10 -0.10961 0.00001 0.00000 0.00094 0.00094 -0.10866 - D11 2.72874 -0.00000 0.00000 -0.00003 -0.00003 2.72871 - D12 -2.84518 0.00001 0.00000 0.00089 0.00089 -2.84429 - D13 -0.00682 -0.00000 0.00000 -0.00009 -0.00009 -0.00691 - D14 1.72526 0.00001 0.00000 0.00065 0.00065 1.72591 - D15 -1.71957 -0.00001 0.00000 -0.00033 -0.00033 -1.71990 - Item Value Threshold Converged? - Maximum Force 0.000029 0.000015 NO - RMS Force 0.000009 0.000010 YES - Maximum Displacement 0.004826 0.000060 NO - RMS Displacement 0.001809 0.000040 NO - Predicted change in Energy=-1.416157D-07 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 10:48:20 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.629861 -0.294341 -0.565061 - 2 6 0 -0.068165 -0.773190 0.672409 - 3 6 0 -0.579073 0.203641 1.681090 - 4 1 0 -0.543200 -1.747986 0.664327 - 5 1 0 1.321422 0.524771 -0.340414 - 6 1 0 -0.087554 0.093061 -1.305051 - 7 1 0 0.484795 -0.535791 1.822682 - 8 1 0 1.204251 -1.091316 -1.043653 - 9 1 0 -0.349593 1.254041 1.557386 - 10 1 0 -1.384308 -0.080508 2.344924 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.499289 0.000000 - 3 C 2.598981 1.494211 0.000000 - 4 H 2.236191 1.084412 2.200896 0.000000 - 5 H 1.095293 2.154406 2.793114 3.106725 0.000000 - 6 H 1.101068 2.158961 3.028342 2.734138 1.761281 - 7 H 2.404300 1.298172 1.303312 1.966717 2.550239 - 8 H 1.092768 2.159887 3.504480 2.530216 1.766354 - 9 H 2.803855 2.229810 1.082268 3.138025 2.631687 - 10 H 3.545506 2.238157 1.081582 2.512439 3.859842 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 3.241257 0.000000 - 8 H 1.771959 3.007008 0.000000 - 9 H 3.100014 1.992507 3.831518 0.000000 - 10 H 3.877371 1.993380 4.382330 1.863295 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.90D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -1.279907 -0.191149 -0.024558 - 2 6 0 0.040636 0.517072 0.025028 - 3 6 0 1.318249 -0.255156 -0.038483 - 4 1 0 0.091810 1.556225 -0.280735 - 5 1 0 -1.269490 -1.096622 0.591620 - 6 1 0 -1.524928 -0.510350 -1.049461 - 7 1 0 0.823138 0.291593 1.036019 - 8 1 0 -2.096163 0.442438 0.331019 - 9 1 0 1.279323 -1.336532 -0.018111 - 10 1 0 2.222439 0.228647 -0.382276 - --------------------------------------------------------------------- - Rotational constants (GHZ): 37.7591401 8.5433822 7.5746506 - Leave Link 202 at Sat Jun 26 10:48:20 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 76.0979262905 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 10:48:20 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 3.07D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 10:48:20 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 10:48:20 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 1.000000 -0.000525 -0.000079 -0.000014 Ang= -0.06 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 - Leave Link 401 at Sat Jun 26 10:48:20 2021, MaxMem= 3355443200 cpu: 0.3 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -118.443994429158 - DIIS: error= 1.63D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.443994429158 IErMin= 1 ErrMin= 1.63D-04 - ErrMax= 1.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-06 BMatP= 5.51D-06 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.63D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.467 Goal= None Shift= 0.000 - Gap= 0.643 Goal= None Shift= 0.000 - RMSDP=1.35D-05 MaxDP=1.80D-04 OVMax= 6.29D-04 - - Cycle 2 Pass 1 IDiag 1: - E= -118.443996821997 Delta-E= -0.000002392839 Rises=F Damp=F - DIIS: error= 1.78D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.443996821997 IErMin= 2 ErrMin= 1.78D-05 - ErrMax= 1.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-08 BMatP= 5.51D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.758D-01 0.108D+01 - Coeff: -0.758D-01 0.108D+01 - Gap= 0.181 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=2.92D-06 MaxDP=7.73D-05 DE=-2.39D-06 OVMax= 1.03D-04 - - Cycle 3 Pass 1 IDiag 1: - E= -118.443996850413 Delta-E= -0.000000028416 Rises=F Damp=F - DIIS: error= 8.88D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.443996850413 IErMin= 3 ErrMin= 8.88D-06 - ErrMax= 8.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-08 BMatP= 5.15D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.392D-01 0.510D+00 0.529D+00 - Coeff: -0.392D-01 0.510D+00 0.529D+00 - Gap= 0.181 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=8.77D-07 MaxDP=1.96D-05 DE=-2.84D-08 OVMax= 5.21D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.443996855357 Delta-E= -0.000000004944 Rises=F Damp=F - DIIS: error= 3.22D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.443996855357 IErMin= 4 ErrMin= 3.22D-06 - ErrMax= 3.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-09 BMatP= 2.06D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.401D-02-0.763D-01 0.242D+00 0.830D+00 - Coeff: 0.401D-02-0.763D-01 0.242D+00 0.830D+00 - Gap= 0.181 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=4.20D-07 MaxDP=1.21D-05 DE=-4.94D-09 OVMax= 1.71D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.443996856193 Delta-E= -0.000000000836 Rises=F Damp=F - DIIS: error= 3.36D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.443996856193 IErMin= 5 ErrMin= 3.36D-07 - ErrMax= 3.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-11 BMatP= 2.77D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.245D-02-0.374D-01 0.379D-01 0.166D+00 0.831D+00 - Coeff: 0.245D-02-0.374D-01 0.379D-01 0.166D+00 0.831D+00 - Gap= 0.181 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=1.26D-07 MaxDP=5.24D-06 DE=-8.36D-10 OVMax= 3.87D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.443996856219 Delta-E= -0.000000000026 Rises=F Damp=F - DIIS: error= 2.30D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.443996856219 IErMin= 6 ErrMin= 2.30D-07 - ErrMax= 2.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-11 BMatP= 6.35D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.335D-03-0.227D-02-0.258D-01-0.812D-01 0.364D+00 0.744D+00 - Coeff: 0.335D-03-0.227D-02-0.258D-01-0.812D-01 0.364D+00 0.744D+00 - Gap= 0.181 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=5.05D-08 MaxDP=1.50D-06 DE=-2.65D-11 OVMax= 1.95D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -118.443996856229 Delta-E= -0.000000000009 Rises=F Damp=F - DIIS: error= 5.76D-08 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -118.443996856229 IErMin= 7 ErrMin= 5.76D-08 - ErrMax= 5.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-12 BMatP= 2.34D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.225D-03 0.450D-02-0.128D-01-0.453D-01 0.888D-03 0.231D+00 - Coeff-Com: 0.822D+00 - Coeff: -0.225D-03 0.450D-02-0.128D-01-0.453D-01 0.888D-03 0.231D+00 - Coeff: 0.822D+00 - Gap= 0.181 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=1.73D-08 MaxDP=4.84D-07 DE=-9.38D-12 OVMax= 7.75D-07 - - Cycle 8 Pass 1 IDiag 1: - E= -118.443996856230 Delta-E= -0.000000000001 Rises=F Damp=F - DIIS: error= 1.57D-08 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -118.443996856230 IErMin= 8 ErrMin= 1.57D-08 - ErrMax= 1.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-13 BMatP= 1.77D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.589D-04 0.820D-03 0.329D-03 0.158D-02-0.326D-01-0.271D-01 - Coeff-Com: 0.132D+00 0.925D+00 - Coeff: -0.589D-04 0.820D-03 0.329D-03 0.158D-02-0.326D-01-0.271D-01 - Coeff: 0.132D+00 0.925D+00 - Gap= 0.181 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=7.53D-09 MaxDP=2.36D-07 DE=-1.28D-12 OVMax= 3.39D-07 - - SCF Done: E(UB3LYP) = -118.443996856 A.U. after 8 cycles - NFock= 8 Conv=0.75D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 - = 0.00000000000 - KE= 1.178463247745D+02 PE=-4.259022805280D+02 EE= 1.135140326067D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7579, after 0.7500 - Leave Link 502 at Sat Jun 26 10:48:25 2021, MaxMem= 3355443200 cpu: 42.7 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 10:48:25 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 10:48:25 2021, MaxMem= 3355443200 cpu: 3.6 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 10:48:26 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 10:48:27 2021, MaxMem= 3355443200 cpu: 13.1 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-5.55402736D-02 3.95173186D-02 3.15771772D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000000339 -0.000000255 -0.000000188 - 2 6 -0.000001080 -0.000002587 -0.000000150 - 3 6 -0.000001427 0.000003095 0.000001698 - 4 1 0.000001466 0.000002478 0.000000527 - 5 1 -0.000000506 -0.000000616 -0.000000448 - 6 1 -0.000000330 -0.000000303 -0.000000007 - 7 1 0.000000441 0.000000406 0.000000125 - 8 1 -0.000000646 0.000000048 0.000000193 - 9 1 -0.000000819 -0.000003527 0.000000081 - 10 1 0.000002563 0.000001261 -0.000001831 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000003527 RMS 0.000001386 - Leave Link 716 at Sat Jun 26 10:48:27 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000003861 RMS 0.000000933 - Search for a saddle point. - Step number 4 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 4 - ITU= 0 0 0 0 - Eigenvalues --- -0.21697 0.00162 0.00708 0.01239 0.01765 - Eigenvalues --- 0.04404 0.04488 0.05141 0.08484 0.09693 - Eigenvalues --- 0.10419 0.12073 0.13440 0.14902 0.16676 - Eigenvalues --- 0.22967 0.29714 0.31143 0.31715 0.32845 - Eigenvalues --- 0.33074 0.33831 0.34012 0.35011 - Eigenvectors required to have negative eigenvalues: - R7 A11 D6 D3 D9 - 1 0.57166 -0.48403 0.25340 0.25332 0.25157 - D7 D1 D4 A9 A7 - 1 -0.20923 -0.20748 -0.20739 0.19929 0.13645 - RFO step: Lambda0=8.042178035D-14 Lambda= 0.00000000D+00. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00002433 RMS(Int)= 0.00000000 - Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 6.51D-05 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83325 -0.00000 0.00000 -0.00000 -0.00000 2.83325 - R2 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 - R3 2.08072 0.00000 0.00000 0.00000 0.00000 2.08072 - R4 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 - R5 2.82365 0.00000 0.00000 0.00000 0.00000 2.82365 - R6 2.04924 -0.00000 0.00000 -0.00001 -0.00001 2.04923 - R7 2.45319 0.00000 0.00000 -0.00000 -0.00000 2.45319 - R8 2.04519 -0.00000 0.00000 -0.00001 -0.00001 2.04518 - R9 2.04389 -0.00000 0.00000 -0.00001 -0.00001 2.04388 - A1 1.94284 -0.00000 0.00000 0.00000 0.00000 1.94285 - A2 1.94306 0.00000 0.00000 0.00000 0.00000 1.94306 - A3 1.95332 -0.00000 0.00000 -0.00000 -0.00000 1.95332 - A4 1.86096 0.00000 0.00000 -0.00000 -0.00000 1.86096 - A5 1.87902 0.00000 0.00000 -0.00000 -0.00000 1.87902 - A6 1.88047 0.00000 0.00000 0.00000 0.00000 1.88047 - A7 2.10316 -0.00000 0.00000 -0.00000 -0.00000 2.10316 - A8 2.07704 0.00000 0.00000 0.00000 0.00000 2.07704 - A9 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 - A10 2.02964 0.00000 0.00000 0.00000 0.00000 2.02964 - A11 0.96178 0.00000 0.00000 0.00000 0.00000 0.96178 - A12 1.93647 0.00000 0.00000 -0.00000 -0.00000 1.93647 - A13 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 - A14 2.09110 0.00000 0.00000 -0.00000 -0.00000 2.09109 - A15 2.07487 -0.00000 0.00000 0.00000 0.00000 2.07487 - D1 0.73399 0.00000 0.00000 0.00005 0.00005 0.73405 - D2 -2.82440 0.00000 0.00000 0.00005 0.00005 -2.82435 - D3 -0.38492 0.00000 0.00000 0.00005 0.00005 -0.38486 - D4 -1.33982 0.00000 0.00000 0.00005 0.00005 -1.33977 - D5 1.38496 0.00000 0.00000 0.00005 0.00005 1.38502 - D6 -2.45874 0.00000 0.00000 0.00005 0.00005 -2.45868 - D7 2.83768 0.00000 0.00000 0.00005 0.00005 2.83773 - D8 -0.72072 0.00000 0.00000 0.00005 0.00005 -0.72067 - D9 1.71876 0.00000 0.00000 0.00005 0.00005 1.71882 - D10 -0.10866 0.00000 0.00000 -0.00000 -0.00000 -0.10867 - D11 2.72871 -0.00000 0.00000 -0.00000 -0.00000 2.72871 - D12 -2.84429 0.00000 0.00000 -0.00000 -0.00000 -2.84429 - D13 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00692 - D14 1.72591 0.00000 0.00000 0.00000 0.00000 1.72591 - D15 -1.71990 -0.00000 0.00000 -0.00000 -0.00000 -1.71990 - Item Value Threshold Converged? - Maximum Force 0.000004 0.000015 YES - RMS Force 0.000001 0.000010 YES - Maximum Displacement 0.000065 0.000060 NO - RMS Displacement 0.000024 0.000040 YES - Predicted change in Energy=-7.119635D-11 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 10:48:27 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.629862 -0.294341 -0.565059 - 2 6 0 -0.068158 -0.773193 0.672413 - 3 6 0 -0.579080 0.203641 1.681086 - 4 1 0 -0.543175 -1.747991 0.664340 - 5 1 0 1.321450 0.524746 -0.340410 - 6 1 0 -0.087554 0.093096 -1.305030 - 7 1 0 0.484798 -0.535777 1.822685 - 8 1 0 1.204220 -1.091324 -1.043673 - 9 1 0 -0.349616 1.254036 1.557372 - 10 1 0 -1.384311 -0.080511 2.344915 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.499289 0.000000 - 3 C 2.598980 1.494211 0.000000 - 4 H 2.236188 1.084408 2.200893 0.000000 - 5 H 1.095292 2.154406 2.793129 3.106716 0.000000 - 6 H 1.101068 2.158961 3.028317 2.734156 1.761280 - 7 H 2.404300 1.298172 1.303313 1.966713 2.550230 - 8 H 1.092767 2.159885 3.504483 2.530199 1.766353 - 9 H 2.803848 2.229804 1.082262 3.138016 2.631711 - 10 H 3.545500 2.238154 1.081577 2.512436 3.859851 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 3.241245 0.000000 - 8 H 1.771959 3.007026 0.000000 - 9 H 3.099969 1.992503 3.831521 0.000000 - 10 H 3.877347 1.993379 4.382324 1.863286 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 2.61D-05 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -1.279906 -0.191149 -0.024558 - 2 6 0 0.040636 0.517073 0.025027 - 3 6 0 1.318249 -0.255157 -0.038482 - 4 1 0 0.091811 1.556222 -0.280735 - 5 1 0 -1.269506 -1.096592 0.591664 - 6 1 0 -1.524901 -0.510401 -1.049451 - 7 1 0 0.823138 0.291596 1.036019 - 8 1 0 -2.096169 0.442456 0.330967 - 9 1 0 1.279320 -1.336526 -0.018108 - 10 1 0 2.222434 0.228642 -0.382279 - --------------------------------------------------------------------- - Rotational constants (GHZ): 37.7591541 8.5433970 7.5746627 - Leave Link 202 at Sat Jun 26 10:48:27 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 76.0979965896 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 10:48:27 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 3.07D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 10:48:28 2021, MaxMem= 3355443200 cpu: 1.1 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 10:48:28 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 1.000000 0.000008 0.000001 0.000000 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 - Leave Link 401 at Sat Jun 26 10:48:28 2021, MaxMem= 3355443200 cpu: 0.3 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -118.443996855828 - DIIS: error= 2.16D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.443996855828 IErMin= 1 ErrMin= 2.16D-06 - ErrMax= 2.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-09 BMatP= 1.00D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.467 Goal= None Shift= 0.000 - Gap= 0.643 Goal= None Shift= 0.000 - RMSDP=1.80D-07 MaxDP=2.37D-06 OVMax= 8.23D-06 - - Cycle 2 Pass 1 IDiag 1: - E= -118.443996856250 Delta-E= -0.000000000422 Rises=F Damp=F - DIIS: error= 2.42D-07 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.443996856250 IErMin= 2 ErrMin= 2.42D-07 - ErrMax= 2.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-11 BMatP= 1.00D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.573D-01 0.106D+01 - Coeff: -0.573D-01 0.106D+01 - Gap= 0.181 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=4.64D-08 MaxDP=9.01D-07 DE=-4.22D-10 OVMax= 1.73D-06 - - Cycle 3 Pass 1 IDiag 1: - E= -118.443996856254 Delta-E= -0.000000000004 Rises=F Damp=F - DIIS: error= 1.71D-07 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.443996856254 IErMin= 3 ErrMin= 1.71D-07 - ErrMax= 1.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-11 BMatP= 1.46D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.389D-01 0.532D+00 0.507D+00 - Coeff: -0.389D-01 0.532D+00 0.507D+00 - Gap= 0.181 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=2.12D-08 MaxDP=5.79D-07 DE=-3.87D-12 OVMax= 6.29D-07 - - Cycle 4 Pass 1 IDiag 1: - E= -118.443996856257 Delta-E= -0.000000000004 Rises=F Damp=F - DIIS: error= 2.69D-08 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.443996856257 IErMin= 4 ErrMin= 2.69D-08 - ErrMax= 2.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-13 BMatP= 1.16D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.423D-02 0.290D-01 0.118D+00 0.857D+00 - Coeff: -0.423D-02 0.290D-01 0.118D+00 0.857D+00 - Gap= 0.181 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=4.12D-09 MaxDP=1.13D-07 DE=-3.81D-12 OVMax= 2.66D-07 - - SCF Done: E(UB3LYP) = -118.443996856 A.U. after 4 cycles - NFock= 4 Conv=0.41D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 - = 0.00000000000 - KE= 1.178463467559D+02 PE=-4.259024383806D+02 EE= 1.135140981788D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7579, after 0.7500 - Leave Link 502 at Sat Jun 26 10:48:31 2021, MaxMem= 3355443200 cpu: 23.9 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 10:48:31 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 10:48:31 2021, MaxMem= 3355443200 cpu: 3.5 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 10:48:31 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 10:48:33 2021, MaxMem= 3355443200 cpu: 12.3 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-5.55378060D-02 3.95191163D-02 3.15776099D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000000194 -0.000000215 -0.000000100 - 2 6 0.000000076 0.000000126 0.000000097 - 3 6 0.000000293 0.000000053 -0.000000032 - 4 1 0.000000069 -0.000000126 0.000000465 - 5 1 -0.000000225 -0.000000136 -0.000000412 - 6 1 -0.000000346 -0.000000460 -0.000000051 - 7 1 0.000000190 0.000000417 0.000000049 - 8 1 -0.000000222 -0.000000301 0.000000002 - 9 1 0.000000133 0.000000355 -0.000000305 - 10 1 0.000000228 0.000000286 0.000000288 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000000465 RMS 0.000000247 - Leave Link 716 at Sat Jun 26 10:48:33 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000000152 RMS 0.000000048 - Search for a saddle point. - Step number 5 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 4 5 - ITU= 0 0 0 0 0 - Eigenvalues --- -0.21698 0.00153 0.00707 0.01237 0.01756 - Eigenvalues --- 0.04404 0.04488 0.05141 0.08484 0.09693 - Eigenvalues --- 0.10419 0.12073 0.13440 0.14902 0.16676 - Eigenvalues --- 0.22968 0.29715 0.31143 0.31715 0.32847 - Eigenvalues --- 0.33080 0.33834 0.34012 0.35041 - Eigenvectors required to have negative eigenvalues: - R7 A11 D6 D3 D9 - 1 0.57162 -0.48400 0.25493 0.25484 0.25308 - D7 D1 D4 A9 A7 - 1 -0.20770 -0.20594 -0.20585 0.19928 0.13639 - RFO step: Lambda0=1.261352134D-13 Lambda= 0.00000000D+00. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 2.39D-06 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83325 0.00000 0.00000 0.00000 0.00000 2.83325 - R2 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 - R3 2.08072 -0.00000 0.00000 -0.00000 -0.00000 2.08072 - R4 2.06503 -0.00000 0.00000 0.00000 0.00000 2.06503 - R5 2.82365 -0.00000 0.00000 -0.00000 -0.00000 2.82365 - R6 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 - R7 2.45319 0.00000 0.00000 -0.00000 -0.00000 2.45319 - R8 2.04518 0.00000 0.00000 0.00000 0.00000 2.04518 - R9 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 - A1 1.94285 -0.00000 0.00000 -0.00000 -0.00000 1.94285 - A2 1.94306 0.00000 0.00000 0.00000 0.00000 1.94306 - A3 1.95332 -0.00000 0.00000 0.00000 0.00000 1.95332 - A4 1.86096 -0.00000 0.00000 0.00000 0.00000 1.86096 - A5 1.87902 0.00000 0.00000 0.00000 0.00000 1.87902 - A6 1.88047 -0.00000 0.00000 -0.00000 -0.00000 1.88047 - A7 2.10316 0.00000 0.00000 0.00000 0.00000 2.10316 - A8 2.07704 -0.00000 0.00000 -0.00000 -0.00000 2.07704 - A9 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 - A10 2.02964 -0.00000 0.00000 -0.00000 -0.00000 2.02964 - A11 0.96178 -0.00000 0.00000 0.00000 0.00000 0.96178 - A12 1.93647 0.00000 0.00000 -0.00000 -0.00000 1.93647 - A13 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 - A14 2.09109 -0.00000 0.00000 0.00000 0.00000 2.09110 - A15 2.07487 0.00000 0.00000 0.00000 0.00000 2.07487 - D1 0.73405 -0.00000 0.00000 -0.00000 -0.00000 0.73405 - D2 -2.82435 -0.00000 0.00000 -0.00000 -0.00000 -2.82435 - D3 -0.38486 0.00000 0.00000 -0.00000 -0.00000 -0.38487 - D4 -1.33977 -0.00000 0.00000 -0.00000 -0.00000 -1.33977 - D5 1.38502 -0.00000 0.00000 -0.00000 -0.00000 1.38501 - D6 -2.45868 0.00000 0.00000 -0.00000 -0.00000 -2.45868 - D7 2.83773 -0.00000 0.00000 -0.00000 -0.00000 2.83773 - D8 -0.72067 -0.00000 0.00000 -0.00000 -0.00000 -0.72067 - D9 1.71882 0.00000 0.00000 -0.00000 -0.00000 1.71881 - D10 -0.10867 0.00000 0.00000 -0.00000 -0.00000 -0.10867 - D11 2.72871 0.00000 0.00000 -0.00000 -0.00000 2.72871 - D12 -2.84429 -0.00000 0.00000 -0.00000 -0.00000 -2.84429 - D13 -0.00692 -0.00000 0.00000 0.00000 0.00000 -0.00692 - D14 1.72591 -0.00000 0.00000 -0.00000 -0.00000 1.72591 - D15 -1.71990 0.00000 0.00000 0.00000 0.00000 -1.71990 - Item Value Threshold Converged? - Maximum Force 0.000000 0.000015 YES - RMS Force 0.000000 0.000010 YES - Maximum Displacement 0.000002 0.000060 YES - RMS Displacement 0.000001 0.000040 YES - Predicted change in Energy=-6.927871D-14 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.4993 -DE/DX = 0.0 ! - ! R2 R(1,5) 1.0953 -DE/DX = 0.0 ! - ! R3 R(1,6) 1.1011 -DE/DX = 0.0 ! - ! R4 R(1,8) 1.0928 -DE/DX = 0.0 ! - ! R5 R(2,3) 1.4942 -DE/DX = 0.0 ! - ! R6 R(2,4) 1.0844 -DE/DX = 0.0 ! - ! R7 R(2,7) 1.2982 -DE/DX = 0.0 ! - ! R8 R(3,9) 1.0823 -DE/DX = 0.0 ! - ! R9 R(3,10) 1.0816 -DE/DX = 0.0 ! - ! A1 A(2,1,5) 111.3168 -DE/DX = 0.0 ! - ! A2 A(2,1,6) 111.3293 -DE/DX = 0.0 ! - ! A3 A(2,1,8) 111.9171 -DE/DX = 0.0 ! - ! A4 A(5,1,6) 106.6252 -DE/DX = 0.0 ! - ! A5 A(5,1,8) 107.6599 -DE/DX = 0.0 ! - ! A6 A(6,1,8) 107.7429 -DE/DX = 0.0 ! - ! A7 A(1,2,3) 120.502 -DE/DX = 0.0 ! - ! A8 A(1,2,4) 119.0057 -DE/DX = 0.0 ! - ! A9 A(1,2,7) 118.3346 -DE/DX = 0.0 ! - ! A10 A(3,2,4) 116.2897 -DE/DX = 0.0 ! - ! A11 A(3,2,7) 55.1061 -DE/DX = 0.0 ! - ! A12 A(4,2,7) 110.9517 -DE/DX = 0.0 ! - ! A13 A(2,3,9) 119.0015 -DE/DX = 0.0 ! - ! A14 A(2,3,10) 119.8109 -DE/DX = 0.0 ! - ! A15 A(9,3,10) 118.8812 -DE/DX = 0.0 ! - ! D1 D(5,1,2,3) 42.0579 -DE/DX = 0.0 ! - ! D2 D(5,1,2,4) -161.8233 -DE/DX = 0.0 ! - ! D3 D(5,1,2,7) -22.0511 -DE/DX = 0.0 ! - ! D4 D(6,1,2,3) -76.7632 -DE/DX = 0.0 ! - ! D5 D(6,1,2,4) 79.3556 -DE/DX = 0.0 ! - ! D6 D(6,1,2,7) -140.8721 -DE/DX = 0.0 ! - ! D7 D(8,1,2,3) 162.5899 -DE/DX = 0.0 ! - ! D8 D(8,1,2,4) -41.2913 -DE/DX = 0.0 ! - ! D9 D(8,1,2,7) 98.4809 -DE/DX = 0.0 ! - ! D10 D(1,2,3,9) -6.2261 -DE/DX = 0.0 ! - ! D11 D(1,2,3,10) 156.3433 -DE/DX = 0.0 ! - ! D12 D(4,2,3,9) -162.9657 -DE/DX = 0.0 ! - ! D13 D(4,2,3,10) -0.3964 -DE/DX = 0.0 ! - ! D14 D(7,2,3,9) 98.8874 -DE/DX = 0.0 ! - ! D15 D(7,2,3,10) -98.5432 -DE/DX = 0.0 ! - -------------------------------------------------------------------------------- - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Largest change from initial coordinates is atom 5 0.010 Angstoms. - Leave Link 103 at Sat Jun 26 10:48:33 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.629862 -0.294341 -0.565059 - 2 6 0 -0.068158 -0.773193 0.672413 - 3 6 0 -0.579080 0.203641 1.681086 - 4 1 0 -0.543175 -1.747991 0.664340 - 5 1 0 1.321450 0.524746 -0.340410 - 6 1 0 -0.087554 0.093096 -1.305030 - 7 1 0 0.484798 -0.535777 1.822685 - 8 1 0 1.204220 -1.091324 -1.043673 - 9 1 0 -0.349616 1.254036 1.557372 - 10 1 0 -1.384311 -0.080511 2.344915 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.499289 0.000000 - 3 C 2.598980 1.494211 0.000000 - 4 H 2.236188 1.084408 2.200893 0.000000 - 5 H 1.095292 2.154406 2.793129 3.106716 0.000000 - 6 H 1.101068 2.158961 3.028317 2.734156 1.761280 - 7 H 2.404300 1.298172 1.303313 1.966713 2.550230 - 8 H 1.092767 2.159885 3.504483 2.530199 1.766353 - 9 H 2.803848 2.229804 1.082262 3.138016 2.631711 - 10 H 3.545500 2.238154 1.081577 2.512436 3.859851 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 3.241245 0.000000 - 8 H 1.771959 3.007026 0.000000 - 9 H 3.099969 1.992503 3.831521 0.000000 - 10 H 3.877347 1.993379 4.382324 1.863286 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.32D-15 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -1.279906 -0.191149 -0.024558 - 2 6 0 0.040636 0.517073 0.025027 - 3 6 0 1.318249 -0.255157 -0.038482 - 4 1 0 0.091811 1.556222 -0.280735 - 5 1 0 -1.269506 -1.096592 0.591664 - 6 1 0 -1.524901 -0.510401 -1.049451 - 7 1 0 0.823138 0.291596 1.036019 - 8 1 0 -2.096169 0.442456 0.330967 - 9 1 0 1.279320 -1.336526 -0.018108 - 10 1 0 2.222434 0.228642 -0.382279 - --------------------------------------------------------------------- - Rotational constants (GHZ): 37.7591541 8.5433970 7.5746627 - Leave Link 202 at Sat Jun 26 10:48:33 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -10.18128 -10.17113 -10.16507 -0.80919 -0.69812 - Alpha occ. eigenvalues -- -0.57115 -0.48027 -0.44722 -0.41678 -0.38787 - Alpha occ. eigenvalues -- -0.36380 -0.32185 -0.13858 - Alpha virt. eigenvalues -- 0.04241 0.07775 0.08066 0.09106 0.12000 - Alpha virt. eigenvalues -- 0.12730 0.13241 0.21527 0.25326 0.26752 - Alpha virt. eigenvalues -- 0.30089 0.31267 0.34397 0.36943 0.40789 - Alpha virt. eigenvalues -- 0.46414 0.49023 0.53758 0.56471 0.57347 - Alpha virt. eigenvalues -- 0.58514 0.59742 0.60078 0.64492 0.67050 - Alpha virt. eigenvalues -- 0.71611 0.76524 0.84439 0.96074 1.09793 - Alpha virt. eigenvalues -- 1.18704 1.22975 1.34098 1.36537 1.40940 - Alpha virt. eigenvalues -- 1.41647 1.42880 1.46195 1.49558 1.50445 - Alpha virt. eigenvalues -- 1.53463 1.59443 1.61296 1.69459 1.71470 - Alpha virt. eigenvalues -- 1.73605 1.77369 1.88573 1.93887 1.99013 - Alpha virt. eigenvalues -- 1.99822 2.05525 2.07557 2.12572 2.16022 - Alpha virt. eigenvalues -- 2.19116 2.27118 2.35876 2.40837 2.42676 - Alpha virt. eigenvalues -- 2.46250 2.46939 2.50397 2.52445 2.54735 - Alpha virt. eigenvalues -- 2.57054 2.66067 2.68582 2.73206 2.80749 - Alpha virt. eigenvalues -- 2.89019 2.94775 3.10676 3.20881 3.65918 - Alpha virt. eigenvalues -- 3.72966 3.78975 3.83267 4.05064 4.40682 - Alpha virt. eigenvalues -- 23.80921 23.85678 23.93149 - Beta occ. eigenvalues -- -10.17288 -10.16540 -10.16308 -0.79220 -0.68999 - Beta occ. eigenvalues -- -0.55302 -0.46935 -0.43712 -0.40967 -0.38322 - Beta occ. eigenvalues -- -0.35882 -0.29998 - Beta virt. eigenvalues -- -0.02118 0.04672 0.08006 0.08515 0.09841 - Beta virt. eigenvalues -- 0.12203 0.13148 0.13442 0.22172 0.25788 - Beta virt. eigenvalues -- 0.27162 0.30328 0.31570 0.34974 0.37772 - Beta virt. eigenvalues -- 0.42023 0.49132 0.51357 0.54937 0.57117 - Beta virt. eigenvalues -- 0.57800 0.58730 0.60272 0.60622 0.65104 - Beta virt. eigenvalues -- 0.67945 0.72730 0.78078 0.84974 0.97157 - Beta virt. eigenvalues -- 1.10782 1.19129 1.24209 1.34859 1.37503 - Beta virt. eigenvalues -- 1.41233 1.42350 1.43401 1.46453 1.50206 - Beta virt. eigenvalues -- 1.52608 1.53834 1.59912 1.61799 1.69881 - Beta virt. eigenvalues -- 1.71913 1.73918 1.78861 1.89621 1.94837 - Beta virt. eigenvalues -- 1.99865 2.00665 2.05912 2.09280 2.13407 - Beta virt. eigenvalues -- 2.16926 2.20113 2.27453 2.36405 2.41874 - Beta virt. eigenvalues -- 2.42902 2.46608 2.47306 2.50859 2.52797 - Beta virt. eigenvalues -- 2.55083 2.57430 2.66535 2.69409 2.75015 - Beta virt. eigenvalues -- 2.81133 2.89652 2.95095 3.13718 3.21375 - Beta virt. eigenvalues -- 3.66767 3.74043 3.79326 3.83457 4.06025 - Beta virt. eigenvalues -- 4.41704 23.81863 23.86470 23.93240 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 C 4.792445 0.360463 -0.049354 -0.027328 0.408046 0.390074 - 2 C 0.360463 5.423028 0.098283 0.391483 -0.046692 -0.048030 - 3 C -0.049354 0.098283 5.391939 -0.027037 0.004081 -0.004477 - 4 H -0.027328 0.391483 -0.027037 0.552043 0.007676 -0.004114 - 5 H 0.408046 -0.046692 0.004081 0.007676 0.601873 -0.042815 - 6 H 0.390074 -0.048030 -0.004477 -0.004114 -0.042815 0.623659 - 7 H -0.011698 0.164124 0.115629 -0.005661 -0.005663 0.005690 - 8 H 0.405574 -0.033635 0.007408 -0.006407 -0.029357 -0.031178 - 9 H -0.005836 -0.031624 0.400592 0.005117 0.001841 0.002208 - 10 H 0.004719 -0.024870 0.395320 -0.008189 -0.000293 0.000440 - 7 8 9 10 - 1 C -0.011698 0.405574 -0.005836 0.004719 - 2 C 0.164124 -0.033635 -0.031624 -0.024870 - 3 C 0.115629 0.007408 0.400592 0.395320 - 4 H -0.005661 -0.006407 0.005117 -0.008189 - 5 H -0.005663 -0.029357 0.001841 -0.000293 - 6 H 0.005690 -0.031178 0.002208 0.000440 - 7 H 0.583682 -0.005143 -0.001986 0.000206 - 8 H -0.005143 0.581899 -0.000046 -0.000323 - 9 H -0.001986 -0.000046 0.535491 -0.028044 - 10 H 0.000206 -0.000323 -0.028044 0.535595 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 C -0.024824 -0.024766 0.010650 0.005520 0.008015 -0.010343 - 2 C -0.024766 0.914503 -0.345355 -0.017711 -0.016843 -0.019884 - 3 C 0.010650 -0.345355 0.907845 0.011017 0.008381 0.003221 - 4 H 0.005520 -0.017711 0.011017 -0.009607 0.001337 -0.004810 - 5 H 0.008015 -0.016843 0.008381 0.001337 0.029582 -0.017832 - 6 H -0.010343 -0.019884 0.003221 -0.004810 -0.017832 0.091874 - 7 H -0.003705 0.041747 0.002102 -0.002294 -0.001065 0.000247 - 8 H 0.004095 -0.002597 -0.000261 0.000512 0.000810 -0.001380 - 9 H 0.000078 0.005063 -0.008976 -0.001241 -0.001995 0.001888 - 10 H -0.000906 0.005843 -0.011136 -0.001338 -0.000348 0.000711 - 7 8 9 10 - 1 C -0.003705 0.004095 0.000078 -0.000906 - 2 C 0.041747 -0.002597 0.005063 0.005843 - 3 C 0.002102 -0.000261 -0.008976 -0.011136 - 4 H -0.002294 0.000512 -0.001241 -0.001338 - 5 H -0.001065 0.000810 -0.001995 -0.000348 - 6 H 0.000247 -0.001380 0.001888 0.000711 - 7 H -0.114331 0.001034 0.000302 -0.000103 - 8 H 0.001034 -0.000821 -0.000014 0.000016 - 9 H 0.000302 -0.000014 -0.021498 0.004212 - 10 H -0.000103 0.000016 0.004212 -0.016519 - Mulliken charges and spin densities: - 1 2 - 1 C -0.267104 -0.036188 - 2 C -0.252531 0.540000 - 3 C -0.332383 0.577488 - 4 H 0.122419 -0.018614 - 5 H 0.101304 0.010044 - 6 H 0.108542 0.043692 - 7 H 0.160819 -0.076066 - 8 H 0.111208 0.001393 - 9 H 0.122286 -0.022181 - 10 H 0.125440 -0.019569 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 C 0.053950 0.018942 - 2 C 0.030707 0.445321 - 3 C -0.084657 0.535738 - Electronic spatial extent (au): = 215.5309 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -0.1412 Y= 0.1004 Z= 0.0803 Tot= 0.1909 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -21.4834 YY= -20.5512 ZZ= -22.3401 - XY= 0.3942 XZ= -0.2530 YZ= -0.4235 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= -0.0251 YY= 0.9070 ZZ= -0.8819 - XY= 0.3942 XZ= -0.2530 YZ= -0.4235 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= -0.6794 YYY= -0.0976 ZZZ= -0.1999 XYY= 0.3182 - XXY= 1.7421 XXZ= -1.3836 XZZ= -1.2226 YZZ= -0.1060 - YYZ= -0.5139 XYZ= 0.0568 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -204.2785 YYYY= -58.5898 ZZZZ= -38.9387 XXXY= 1.1364 - XXXZ= -6.1551 YYYX= -0.9266 YYYZ= -2.2989 ZZZX= 0.7458 - ZZZY= -0.2595 XXYY= -44.0245 XXZZ= -42.7805 YYZZ= -17.7426 - XXYZ= 0.3094 YYXZ= -0.8345 ZZXY= 1.3810 - N-N= 7.609799658963D+01 E-N=-4.259024373618D+02 KE= 1.178463467559D+02 - Isotropic Fermi Contact Couplings - Atom a.u. MegaHertz Gauss 10(-4) cm-1 - 1 C(13) -0.00465 -5.23240 -1.86705 -1.74534 - 2 C(13) 0.06948 78.11442 27.87317 26.05617 - 3 C(13) 0.06125 68.85637 24.56967 22.96801 - 4 H(1) -0.00397 -17.72827 -6.32589 -5.91351 - 5 H(1) 0.00509 22.73397 8.11205 7.58324 - 6 H(1) 0.01580 70.61583 25.19748 23.55490 - 7 H(1) -0.02999 -134.07372 -47.84084 -44.72218 - 8 H(1) 0.00126 5.61244 2.00266 1.87211 - 9 H(1) -0.00573 -25.63148 -9.14595 -8.54974 - 10 H(1) -0.00440 -19.66945 -7.01855 -6.56102 - -------------------------------------------------------- - Center ---- Spin Dipole Couplings ---- - 3XX-RR 3YY-RR 3ZZ-RR - -------------------------------------------------------- - 1 Atom 0.017303 -0.001800 -0.015503 - 2 Atom -0.333065 -0.328757 0.661822 - 3 Atom -0.315723 -0.305393 0.621116 - 4 Atom -0.040768 0.039883 0.000885 - 5 Atom 0.003932 0.002337 -0.006269 - 6 Atom 0.006179 -0.003160 -0.003020 - 7 Atom 0.052422 -0.037770 -0.014653 - 8 Atom 0.013562 -0.007779 -0.005783 - 9 Atom -0.041357 0.043631 -0.002274 - 10 Atom 0.019532 -0.022306 0.002774 - -------------------------------------------------------- - XY XZ YZ - -------------------------------------------------------- - 1 Atom 0.014743 0.003526 0.002554 - 2 Atom 0.006085 0.086591 0.121021 - 3 Atom 0.012897 0.104883 0.155550 - 4 Atom 0.003570 0.003427 -0.016562 - 5 Atom 0.009725 -0.003006 -0.002055 - 6 Atom 0.005731 0.004757 0.002520 - 7 Atom -0.081186 0.006884 0.014564 - 8 Atom 0.001067 -0.001264 0.000233 - 9 Atom 0.003084 0.002946 0.002379 - 10 Atom 0.033632 -0.016258 -0.002797 - -------------------------------------------------------- - - - --------------------------------------------------------------------------------- - Anisotropic Spin Dipole Couplings in Principal Axis System - --------------------------------------------------------------------------------- - - Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes - - Baa -0.0160 -2.148 -0.766 -0.716 -0.0482 -0.1281 0.9906 - 1 C(13) Bbb -0.0098 -1.310 -0.468 -0.437 -0.4853 0.8698 0.0889 - Bcc 0.0258 3.458 1.234 1.154 0.8730 0.4765 0.1041 - - Baa -0.3464 -46.486 -16.587 -15.506 0.5822 0.7998 -0.1460 - 2 C(13) Bbb -0.3374 -45.271 -16.154 -15.101 0.8086 -0.5884 0.0012 - Bcc 0.6838 91.757 32.741 30.607 0.0850 0.1188 0.9893 - - Baa -0.3335 -44.757 -15.970 -14.929 0.5444 0.8164 -0.1928 - 3 C(13) Bbb -0.3244 -43.538 -15.535 -14.523 0.8319 -0.5549 -0.0010 - Bcc 0.6580 88.295 31.506 29.452 0.1078 0.1599 0.9812 - - Baa -0.0414 -22.072 -7.876 -7.363 0.9922 -0.0652 -0.1060 - 4 H(1) Bbb -0.0047 -2.483 -0.886 -0.828 0.1219 0.3374 0.9335 - Bcc 0.0460 24.555 8.762 8.191 0.0251 0.9391 -0.3427 - - Baa -0.0073 -3.902 -1.392 -1.301 0.5100 -0.3464 0.7873 - 5 H(1) Bbb -0.0062 -3.327 -1.187 -1.110 -0.4601 0.6634 0.5900 - Bcc 0.0135 7.228 2.579 2.411 0.7267 0.6632 -0.1790 - - Baa -0.0059 -3.169 -1.131 -1.057 -0.3388 0.9112 -0.2345 - 6 H(1) Bbb -0.0050 -2.684 -0.958 -0.895 -0.4220 0.0755 0.9034 - Bcc 0.0110 5.853 2.089 1.952 0.8409 0.4051 0.3589 - - Baa -0.0890 -47.489 -16.945 -15.841 0.4943 0.8433 -0.2109 - 7 H(1) Bbb -0.0112 -5.981 -2.134 -1.995 0.1180 0.1753 0.9774 - Bcc 0.1002 53.470 19.079 17.836 0.8612 -0.5081 -0.0128 - - Baa -0.0079 -4.202 -1.499 -1.402 -0.0577 0.9878 -0.1448 - 8 H(1) Bbb -0.0058 -3.105 -1.108 -1.036 0.0563 0.1480 0.9874 - Bcc 0.0137 7.307 2.607 2.438 0.9967 0.0488 -0.0641 - - Baa -0.0417 -22.236 -7.935 -7.417 0.9968 -0.0340 -0.0725 - 9 H(1) Bbb -0.0022 -1.174 -0.419 -0.392 0.0705 -0.0564 0.9959 - Bcc 0.0439 23.411 8.353 7.809 0.0380 0.9978 0.0539 - - Baa -0.0417 -22.255 -7.941 -7.423 -0.5036 0.8540 -0.1303 - 10 H(1) Bbb -0.0024 -1.291 -0.461 -0.431 0.2465 0.2866 0.9258 - Bcc 0.0441 23.546 8.402 7.854 0.8280 0.4341 -0.3549 - - - --------------------------------------------------------------------------------- - - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Sat Jun 26 10:48:33 2021, MaxMem= 3355443200 cpu: 2.2 - (Enter /Local/ce_dana/g09/l9999.exe) - - Test job not archived. - 1\1\GINC-TECH-WN036\FTS\UB3LYP\6-311G(2d,d,p)\C3H7(2)\ALONGD\26-Jun-20 - 21\0\\#P opt=(ts, calcfc, noeigentest, maxcycles=100, tight, maxstep=5 - ) guess=read cbs-qb3 scf=(tight, direct) integral=(grid=ultrafine, Acc - 2E=12) IOp(2/9=2000) scf=xqc\\TS0\\0,2\C,0.6298621976,-0.2943414311,-0 - .5650590901\C,-0.0681576257,-0.7731925064,0.672413205\C,-0.5790804787, - 0.2036406642,1.6810858607\H,-0.5431753853,-1.7479912736,0.6643395517\H - ,1.3214501381,0.5247455695,-0.3404101144\H,-0.0875539686,0.0930955081, - -1.3050300665\H,0.4847981727,-0.5357765951,1.8226849913\H,1.204219779, - -1.091324244,-1.0436728076\H,-0.3496157898,1.2540363891,1.5573720207\H - ,-1.3843110394,-0.0805110807,2.3449154493\\Version=ES64L-G09RevD.01\St - ate=2-A\HF=-118.4439969\S2=0.757906\S2-1=0.\S2A=0.750025\RMSD=4.123e-0 - 9\RMSF=2.469e-07\Dipole=0.0461271,-0.0515424,-0.0293093\Quadrupole=-0. - 1769167,0.4797737,-0.3028571,0.5325472,-0.4348606,-0.1166378\PG=C01 [X - (C3H7)]\\@ - - - A HARD FALL SHOULD MEAN A HIGH BOUNCE - IF ONE IS MADE OF THE RIGHT MATERIAL. - - -- THE CHEMIST ANALYST, MARCH 1950 - Leave Link 9999 at Sat Jun 26 10:48:33 2021, MaxMem= 3355443200 cpu: 0.1 - Job cpu time: 0 days 0 hours 11 minutes 25.6 seconds. - File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 4 Scr= 1 - Normal termination of Gaussian 09 at Sat Jun 26 10:48:33 2021. - (Enter /Local/ce_dana/g09/l1.exe) - Link1: Proceeding to internal job step number 2. - -------------------------------------------------------------- - #P Geom=AllCheck Guess=TCheck SCRF=Check Test B3LYP/CBSB7 Freq - -------------------------------------------------------------- - 1/5=1,6=100,7=10,8=5,10=4,11=1,29=7,30=1,38=1,40=1/1,3; - 2/12=2,40=1/2; - 3/5=4,6=6,7=700,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=-2,140=1/1,2,3; - 4/5=101/1; - 5/5=2,8=3,13=1,32=2,87=12,98=1/2,8; - 8/6=4,10=90,11=11,87=12/1; - 11/6=1,8=1,9=11,15=111,16=1,87=12/1,2,10; - 10/6=1,87=12/2; - 6/7=2,8=2,9=2,10=2,18=1,28=1/1; - 7/8=1,10=1,25=1,87=12/1,2,3,16; - 1/5=1,6=100,7=10,8=5,10=4,11=1,30=1/3; - 99//99; - Leave Link 1 at Sat Jun 26 10:48:33 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l101.exe) - Structure from the checkpoint file: "check.chk" - --- - TS0 - --- - Charge = 0 Multiplicity = 2 - Redundant internal coordinates found in file. - C,0,0.6298621976,-0.2943414311,-0.5650590901 - C,0,-0.0681576257,-0.7731925064,0.672413205 - C,0,-0.5790804787,0.2036406642,1.6810858607 - H,0,-0.5431753853,-1.7479912736,0.6643395517 - H,0,1.3214501381,0.5247455695,-0.3404101144 - H,0,-0.0875539686,0.0930955081,-1.3050300665 - H,0,0.4847981727,-0.5357765951,1.8226849913 - H,0,1.204219779,-1.091324244,-1.0436728076 - H,0,-0.3496157898,1.2540363891,1.5573720207 - H,0,-1.3843110394,-0.0805110807,2.3449154493 - Recover connectivity data from disk. - NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 12 12 12 1 1 1 1 1 1 1 - AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 0 1 1 1 1 1 1 1 - AtZEff= -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Sat Jun 26 10:48:34 2021, MaxMem= 3355443200 cpu: 0.7 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Initialization pass. - ---------------------------- - ! Initial Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.4993 calculate D2E/DX2 analytically ! - ! R2 R(1,5) 1.0953 calculate D2E/DX2 analytically ! - ! R3 R(1,6) 1.1011 calculate D2E/DX2 analytically ! - ! R4 R(1,8) 1.0928 calculate D2E/DX2 analytically ! - ! R5 R(2,3) 1.4942 calculate D2E/DX2 analytically ! - ! R6 R(2,4) 1.0844 calculate D2E/DX2 analytically ! - ! R7 R(2,7) 1.2982 calculate D2E/DX2 analytically ! - ! R8 R(3,9) 1.0823 calculate D2E/DX2 analytically ! - ! R9 R(3,10) 1.0816 calculate D2E/DX2 analytically ! - ! A1 A(2,1,5) 111.3168 calculate D2E/DX2 analytically ! - ! A2 A(2,1,6) 111.3293 calculate D2E/DX2 analytically ! - ! A3 A(2,1,8) 111.9171 calculate D2E/DX2 analytically ! - ! A4 A(5,1,6) 106.6252 calculate D2E/DX2 analytically ! - ! A5 A(5,1,8) 107.6599 calculate D2E/DX2 analytically ! - ! A6 A(6,1,8) 107.7429 calculate D2E/DX2 analytically ! - ! A7 A(1,2,3) 120.502 calculate D2E/DX2 analytically ! - ! A8 A(1,2,4) 119.0057 calculate D2E/DX2 analytically ! - ! A9 A(1,2,7) 118.3346 calculate D2E/DX2 analytically ! - ! A10 A(3,2,4) 116.2897 calculate D2E/DX2 analytically ! - ! A11 A(3,2,7) 55.1061 calculate D2E/DX2 analytically ! - ! A12 A(4,2,7) 110.9517 calculate D2E/DX2 analytically ! - ! A13 A(2,3,9) 119.0015 calculate D2E/DX2 analytically ! - ! A14 A(2,3,10) 119.8109 calculate D2E/DX2 analytically ! - ! A15 A(9,3,10) 118.8812 calculate D2E/DX2 analytically ! - ! D1 D(5,1,2,3) 42.0579 calculate D2E/DX2 analytically ! - ! D2 D(5,1,2,4) -161.8233 calculate D2E/DX2 analytically ! - ! D3 D(5,1,2,7) -22.0511 calculate D2E/DX2 analytically ! - ! D4 D(6,1,2,3) -76.7632 calculate D2E/DX2 analytically ! - ! D5 D(6,1,2,4) 79.3556 calculate D2E/DX2 analytically ! - ! D6 D(6,1,2,7) -140.8721 calculate D2E/DX2 analytically ! - ! D7 D(8,1,2,3) 162.5899 calculate D2E/DX2 analytically ! - ! D8 D(8,1,2,4) -41.2913 calculate D2E/DX2 analytically ! - ! D9 D(8,1,2,7) 98.4809 calculate D2E/DX2 analytically ! - ! D10 D(1,2,3,9) -6.2261 calculate D2E/DX2 analytically ! - ! D11 D(1,2,3,10) 156.3433 calculate D2E/DX2 analytically ! - ! D12 D(4,2,3,9) -162.9657 calculate D2E/DX2 analytically ! - ! D13 D(4,2,3,10) -0.3964 calculate D2E/DX2 analytically ! - ! D14 D(7,2,3,9) 98.8874 calculate D2E/DX2 analytically ! - ! D15 D(7,2,3,10) -98.5432 calculate D2E/DX2 analytically ! - -------------------------------------------------------------------------------- - Trust Radius=5.00D-02 FncErr=1.00D-07 GrdErr=1.00D-07 - Number of steps in this run= 2 maximum allowed number of steps= 2. - Search for a saddle point of order 1. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 10:48:34 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.629862 -0.294341 -0.565059 - 2 6 0 -0.068158 -0.773193 0.672413 - 3 6 0 -0.579080 0.203641 1.681086 - 4 1 0 -0.543175 -1.747991 0.664340 - 5 1 0 1.321450 0.524746 -0.340410 - 6 1 0 -0.087554 0.093096 -1.305030 - 7 1 0 0.484798 -0.535777 1.822685 - 8 1 0 1.204220 -1.091324 -1.043673 - 9 1 0 -0.349616 1.254036 1.557372 - 10 1 0 -1.384311 -0.080511 2.344915 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.499289 0.000000 - 3 C 2.598980 1.494211 0.000000 - 4 H 2.236188 1.084408 2.200893 0.000000 - 5 H 1.095292 2.154406 2.793129 3.106716 0.000000 - 6 H 1.101068 2.158961 3.028317 2.734156 1.761280 - 7 H 2.404300 1.298172 1.303313 1.966713 2.550230 - 8 H 1.092767 2.159885 3.504483 2.530199 1.766353 - 9 H 2.803848 2.229804 1.082262 3.138016 2.631711 - 10 H 3.545500 2.238154 1.081577 2.512436 3.859851 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 3.241245 0.000000 - 8 H 1.771959 3.007026 0.000000 - 9 H 3.099969 1.992503 3.831521 0.000000 - 10 H 3.877347 1.993379 4.382324 1.863286 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.73D-15 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -1.279906 -0.191149 -0.024558 - 2 6 0 0.040636 0.517073 0.025027 - 3 6 0 1.318249 -0.255157 -0.038482 - 4 1 0 0.091811 1.556222 -0.280735 - 5 1 0 -1.269506 -1.096592 0.591664 - 6 1 0 -1.524901 -0.510401 -1.049451 - 7 1 0 0.823138 0.291596 1.036019 - 8 1 0 -2.096169 0.442456 0.330967 - 9 1 0 1.279320 -1.336526 -0.018108 - 10 1 0 2.222434 0.228642 -0.382279 - --------------------------------------------------------------------- - Rotational constants (GHZ): 37.7591541 8.5433970 7.5746627 - Leave Link 202 at Sat Jun 26 10:48:34 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 76.0979965896 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 10:48:34 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 3.07D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 10:48:34 2021, MaxMem= 3355443200 cpu: 1.1 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 10:48:35 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 - Leave Link 401 at Sat Jun 26 10:48:35 2021, MaxMem= 3355443200 cpu: 0.3 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -118.443996856257 - DIIS: error= 1.53D-08 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.443996856257 IErMin= 1 ErrMin= 1.53D-08 - ErrMax= 1.53D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-14 BMatP= 4.95D-14 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.181 Goal= None Shift= 0.000 - Gap= 0.279 Goal= None Shift= 0.000 - RMSDP=3.50D-09 MaxDP=1.13D-07 OVMax= 1.43D-07 - - SCF Done: E(UB3LYP) = -118.443996856 A.U. after 1 cycles - NFock= 1 Conv=0.35D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 - = 0.00000000000 - KE= 1.178463464017D+02 PE=-4.259024370076D+02 EE= 1.135140971600D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7579, after 0.7500 - Leave Link 502 at Sat Jun 26 10:48:36 2021, MaxMem= 3355443200 cpu: 7.4 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 10:48:36 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l801.exe) - DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 - Range of M.O.s used for correlation: 1 96 - NBasis= 96 NAE= 13 NBE= 12 NFC= 0 NFV= 0 - NROrb= 96 NOA= 13 NOB= 12 NVA= 83 NVB= 84 - Leave Link 801 at Sat Jun 26 10:48:36 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l1101.exe) - Using compressed storage, NAtomX= 10. - Will process 11 centers per pass. - Leave Link 1101 at Sat Jun 26 10:48:36 2021, MaxMem= 3355443200 cpu: 3.8 - (Enter /Local/ce_dana/g09/l1102.exe) - Symmetrizing basis deriv contribution to polar: - IMax=3 JMax=2 DiffMx= 0.00D+00 - Leave Link 1102 at Sat Jun 26 10:48:37 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l1110.exe) - Forming Gx(P) for the SCF density, NAtomX= 10. - Integral derivatives from FoFJK, PRISM(SPDF). - Do as many integral derivatives as possible in FoFJK. - G2DrvN: MDV= 3355443016. - G2DrvN: will do 11 centers at a time, making 1 passes. - Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-12. - FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 3107 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - End of G2Drv F.D. properties file 721 does not exist. - End of G2Drv F.D. properties file 722 does not exist. - End of G2Drv F.D. properties file 788 does not exist. - Leave Link 1110 at Sat Jun 26 10:48:47 2021, MaxMem= 3355443200 cpu: 104.2 - (Enter /Local/ce_dana/g09/l1002.exe) - Minotr: UHF open shell wavefunction. - IDoAtm=1111111111 - Direct CPHF calculation. - Differentiating once with respect to electric field. - with respect to dipole field. - Differentiating once with respect to nuclear coordinates. - Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. - Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. - NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. - MDV= 3355442904 using IRadAn= 1. - Generate precomputed XC quadrature information. - Keep R1 and R2 ints in memory in canonical form, NReq=22605689. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Solving linear equations simultaneously, MaxMat= 0. - There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. - 30 vectors produced by pass 0 Test12= 6.32D-15 3.03D-09 XBig12= 6.37D+01 3.27D+00. - AX will form 30 AO Fock derivatives at one time. - 30 vectors produced by pass 1 Test12= 6.32D-15 3.03D-09 XBig12= 3.60D+00 5.02D-01. - 30 vectors produced by pass 2 Test12= 6.32D-15 3.03D-09 XBig12= 9.39D-02 6.05D-02. - 30 vectors produced by pass 3 Test12= 6.32D-15 3.03D-09 XBig12= 1.08D-03 5.74D-03. - 30 vectors produced by pass 4 Test12= 6.32D-15 3.03D-09 XBig12= 4.31D-06 2.69D-04. - 30 vectors produced by pass 5 Test12= 6.32D-15 3.03D-09 XBig12= 1.64D-08 2.12D-05. - 13 vectors produced by pass 6 Test12= 6.32D-15 3.03D-09 XBig12= 3.04D-11 8.73D-07. - 3 vectors produced by pass 7 Test12= 6.32D-15 3.03D-09 XBig12= 6.67D-14 2.57D-08. - InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 - Solved reduced A of dimension 196 with 33 vectors. - FullF1: Do perturbations 1 to 3. - Isotropic polarizability for W= 0.000000 37.72 Bohr**3. - End of Minotr F.D. properties file 721 does not exist. - End of Minotr F.D. properties file 722 does not exist. - End of Minotr F.D. properties file 788 does not exist. - Leave Link 1002 at Sat Jun 26 10:49:02 2021, MaxMem= 3355443200 cpu: 140.3 - (Enter /Local/ce_dana/g09/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -10.18128 -10.17113 -10.16507 -0.80919 -0.69812 - Alpha occ. eigenvalues -- -0.57115 -0.48027 -0.44722 -0.41678 -0.38787 - Alpha occ. eigenvalues -- -0.36380 -0.32185 -0.13858 - Alpha virt. eigenvalues -- 0.04241 0.07775 0.08066 0.09106 0.12000 - Alpha virt. eigenvalues -- 0.12730 0.13241 0.21527 0.25326 0.26752 - Alpha virt. eigenvalues -- 0.30089 0.31267 0.34397 0.36943 0.40789 - Alpha virt. eigenvalues -- 0.46414 0.49023 0.53758 0.56471 0.57347 - Alpha virt. eigenvalues -- 0.58514 0.59742 0.60078 0.64492 0.67050 - Alpha virt. eigenvalues -- 0.71611 0.76524 0.84439 0.96074 1.09793 - Alpha virt. eigenvalues -- 1.18704 1.22975 1.34098 1.36537 1.40940 - Alpha virt. eigenvalues -- 1.41647 1.42880 1.46195 1.49558 1.50445 - Alpha virt. eigenvalues -- 1.53463 1.59443 1.61296 1.69459 1.71470 - Alpha virt. eigenvalues -- 1.73605 1.77369 1.88573 1.93887 1.99013 - Alpha virt. eigenvalues -- 1.99822 2.05525 2.07557 2.12572 2.16022 - Alpha virt. eigenvalues -- 2.19116 2.27118 2.35876 2.40837 2.42676 - Alpha virt. eigenvalues -- 2.46250 2.46939 2.50397 2.52445 2.54735 - Alpha virt. eigenvalues -- 2.57054 2.66067 2.68582 2.73206 2.80749 - Alpha virt. eigenvalues -- 2.89019 2.94775 3.10676 3.20881 3.65918 - Alpha virt. eigenvalues -- 3.72966 3.78975 3.83267 4.05065 4.40682 - Alpha virt. eigenvalues -- 23.80921 23.85678 23.93149 - Beta occ. eigenvalues -- -10.17288 -10.16540 -10.16308 -0.79220 -0.68999 - Beta occ. eigenvalues -- -0.55302 -0.46935 -0.43712 -0.40967 -0.38322 - Beta occ. eigenvalues -- -0.35882 -0.29998 - Beta virt. eigenvalues -- -0.02118 0.04672 0.08006 0.08515 0.09841 - Beta virt. eigenvalues -- 0.12203 0.13148 0.13442 0.22172 0.25788 - Beta virt. eigenvalues -- 0.27162 0.30328 0.31570 0.34974 0.37772 - Beta virt. eigenvalues -- 0.42023 0.49132 0.51357 0.54937 0.57117 - Beta virt. eigenvalues -- 0.57800 0.58730 0.60272 0.60622 0.65104 - Beta virt. eigenvalues -- 0.67945 0.72730 0.78078 0.84974 0.97157 - Beta virt. eigenvalues -- 1.10782 1.19129 1.24209 1.34859 1.37503 - Beta virt. eigenvalues -- 1.41233 1.42350 1.43401 1.46453 1.50206 - Beta virt. eigenvalues -- 1.52608 1.53834 1.59912 1.61799 1.69881 - Beta virt. eigenvalues -- 1.71913 1.73918 1.78861 1.89621 1.94837 - Beta virt. eigenvalues -- 1.99865 2.00665 2.05912 2.09280 2.13407 - Beta virt. eigenvalues -- 2.16926 2.20113 2.27453 2.36405 2.41874 - Beta virt. eigenvalues -- 2.42902 2.46608 2.47306 2.50859 2.52797 - Beta virt. eigenvalues -- 2.55083 2.57430 2.66535 2.69409 2.75015 - Beta virt. eigenvalues -- 2.81133 2.89652 2.95095 3.13718 3.21375 - Beta virt. eigenvalues -- 3.66767 3.74043 3.79326 3.83457 4.06025 - Beta virt. eigenvalues -- 4.41704 23.81863 23.86470 23.93240 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 C 4.792445 0.360463 -0.049354 -0.027328 0.408046 0.390074 - 2 C 0.360463 5.423028 0.098283 0.391483 -0.046692 -0.048030 - 3 C -0.049354 0.098283 5.391939 -0.027037 0.004081 -0.004477 - 4 H -0.027328 0.391483 -0.027037 0.552043 0.007676 -0.004114 - 5 H 0.408046 -0.046692 0.004081 0.007676 0.601873 -0.042815 - 6 H 0.390074 -0.048030 -0.004477 -0.004114 -0.042815 0.623659 - 7 H -0.011698 0.164125 0.115629 -0.005661 -0.005663 0.005690 - 8 H 0.405574 -0.033635 0.007408 -0.006407 -0.029357 -0.031178 - 9 H -0.005836 -0.031624 0.400592 0.005117 0.001841 0.002208 - 10 H 0.004719 -0.024870 0.395320 -0.008189 -0.000293 0.000440 - 7 8 9 10 - 1 C -0.011698 0.405574 -0.005836 0.004719 - 2 C 0.164125 -0.033635 -0.031624 -0.024870 - 3 C 0.115629 0.007408 0.400592 0.395320 - 4 H -0.005661 -0.006407 0.005117 -0.008189 - 5 H -0.005663 -0.029357 0.001841 -0.000293 - 6 H 0.005690 -0.031178 0.002208 0.000440 - 7 H 0.583682 -0.005143 -0.001986 0.000206 - 8 H -0.005143 0.581899 -0.000046 -0.000323 - 9 H -0.001986 -0.000046 0.535491 -0.028044 - 10 H 0.000206 -0.000323 -0.028044 0.535595 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 C -0.024824 -0.024766 0.010650 0.005520 0.008015 -0.010343 - 2 C -0.024766 0.914503 -0.345355 -0.017711 -0.016843 -0.019884 - 3 C 0.010650 -0.345355 0.907846 0.011017 0.008381 0.003221 - 4 H 0.005520 -0.017711 0.011017 -0.009607 0.001337 -0.004810 - 5 H 0.008015 -0.016843 0.008381 0.001337 0.029582 -0.017832 - 6 H -0.010343 -0.019884 0.003221 -0.004810 -0.017832 0.091874 - 7 H -0.003705 0.041747 0.002102 -0.002294 -0.001065 0.000247 - 8 H 0.004095 -0.002597 -0.000261 0.000512 0.000810 -0.001380 - 9 H 0.000078 0.005063 -0.008976 -0.001241 -0.001995 0.001888 - 10 H -0.000906 0.005843 -0.011136 -0.001338 -0.000348 0.000711 - 7 8 9 10 - 1 C -0.003705 0.004095 0.000078 -0.000906 - 2 C 0.041747 -0.002597 0.005063 0.005843 - 3 C 0.002102 -0.000261 -0.008976 -0.011136 - 4 H -0.002294 0.000512 -0.001241 -0.001338 - 5 H -0.001065 0.000810 -0.001995 -0.000348 - 6 H 0.000247 -0.001380 0.001888 0.000711 - 7 H -0.114331 0.001034 0.000302 -0.000103 - 8 H 0.001034 -0.000821 -0.000014 0.000016 - 9 H 0.000302 -0.000014 -0.021498 0.004212 - 10 H -0.000103 0.000016 0.004212 -0.016519 - Mulliken charges and spin densities: - 1 2 - 1 C -0.267103 -0.036188 - 2 C -0.252531 0.540000 - 3 C -0.332384 0.577488 - 4 H 0.122419 -0.018614 - 5 H 0.101304 0.010044 - 6 H 0.108542 0.043692 - 7 H 0.160819 -0.076066 - 8 H 0.111208 0.001393 - 9 H 0.122286 -0.022181 - 10 H 0.125440 -0.019569 - Sum of Mulliken charges = 0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 C 0.053950 0.018942 - 2 C 0.030707 0.445321 - 3 C -0.084657 0.535738 - APT charges: - 1 - 1 C 0.148991 - 2 C -0.037759 - 3 C -0.194324 - 4 H 0.006581 - 5 H -0.023393 - 6 H -0.063464 - 7 H 0.107060 - 8 H -0.020225 - 9 H 0.038852 - 10 H 0.037681 - Sum of APT charges = -0.00000 - APT charges with hydrogens summed into heavy atoms: - 1 - 1 C 0.041909 - 2 C 0.075882 - 3 C -0.117791 - Electronic spatial extent (au): = 215.5309 - Charge= 0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -0.1412 Y= 0.1004 Z= 0.0803 Tot= 0.1909 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -21.4834 YY= -20.5512 ZZ= -22.3401 - XY= 0.3942 XZ= -0.2530 YZ= -0.4235 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= -0.0251 YY= 0.9070 ZZ= -0.8819 - XY= 0.3942 XZ= -0.2530 YZ= -0.4235 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= -0.6794 YYY= -0.0976 ZZZ= -0.1999 XYY= 0.3182 - XXY= 1.7421 XXZ= -1.3836 XZZ= -1.2226 YZZ= -0.1060 - YYZ= -0.5139 XYZ= 0.0568 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -204.2785 YYYY= -58.5898 ZZZZ= -38.9387 XXXY= 1.1364 - XXXZ= -6.1551 YYYX= -0.9266 YYYZ= -2.2989 ZZZX= 0.7458 - ZZZY= -0.2595 XXYY= -44.0245 XXZZ= -42.7805 YYZZ= -17.7426 - XXYZ= 0.3094 YYXZ= -0.8345 ZZXY= 1.3810 - N-N= 7.609799658963D+01 E-N=-4.259024362840D+02 KE= 1.178463464017D+02 - Exact polarizability: 46.470 -2.217 35.422 0.609 0.685 31.265 - Approx polarizability: 57.614 -4.641 48.013 1.020 1.275 44.408 - Isotropic Fermi Contact Couplings - Atom a.u. MegaHertz Gauss 10(-4) cm-1 - 1 C(13) -0.00465 -5.23240 -1.86705 -1.74534 - 2 C(13) 0.06948 78.11435 27.87314 26.05614 - 3 C(13) 0.06125 68.85642 24.56968 22.96803 - 4 H(1) -0.00397 -17.72823 -6.32587 -5.91350 - 5 H(1) 0.00509 22.73403 8.11207 7.58325 - 6 H(1) 0.01580 70.61581 25.19748 23.55490 - 7 H(1) -0.02999 -134.07371 -47.84083 -44.72218 - 8 H(1) 0.00126 5.61241 2.00265 1.87210 - 9 H(1) -0.00573 -25.63151 -9.14596 -8.54975 - 10 H(1) -0.00440 -19.66945 -7.01855 -6.56102 - -------------------------------------------------------- - Center ---- Spin Dipole Couplings ---- - 3XX-RR 3YY-RR 3ZZ-RR - -------------------------------------------------------- - 1 Atom 0.017303 -0.001800 -0.015503 - 2 Atom -0.333065 -0.328757 0.661822 - 3 Atom -0.315723 -0.305393 0.621116 - 4 Atom -0.040768 0.039883 0.000885 - 5 Atom 0.003932 0.002337 -0.006269 - 6 Atom 0.006179 -0.003160 -0.003020 - 7 Atom 0.052422 -0.037770 -0.014653 - 8 Atom 0.013562 -0.007779 -0.005783 - 9 Atom -0.041357 0.043631 -0.002274 - 10 Atom 0.019532 -0.022306 0.002774 - -------------------------------------------------------- - XY XZ YZ - -------------------------------------------------------- - 1 Atom 0.014743 0.003526 0.002554 - 2 Atom 0.006085 0.086591 0.121021 - 3 Atom 0.012897 0.104883 0.155550 - 4 Atom 0.003570 0.003427 -0.016562 - 5 Atom 0.009725 -0.003006 -0.002054 - 6 Atom 0.005731 0.004757 0.002520 - 7 Atom -0.081186 0.006884 0.014564 - 8 Atom 0.001067 -0.001264 0.000233 - 9 Atom 0.003084 0.002946 0.002379 - 10 Atom 0.033632 -0.016258 -0.002797 - -------------------------------------------------------- - - - --------------------------------------------------------------------------------- - Anisotropic Spin Dipole Couplings in Principal Axis System - --------------------------------------------------------------------------------- - - Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes - - Baa -0.0160 -2.148 -0.766 -0.716 -0.0482 -0.1281 0.9906 - 1 C(13) Bbb -0.0098 -1.310 -0.468 -0.437 -0.4853 0.8698 0.0889 - Bcc 0.0258 3.458 1.234 1.154 0.8730 0.4765 0.1041 - - Baa -0.3464 -46.486 -16.587 -15.506 0.5822 0.7998 -0.1460 - 2 C(13) Bbb -0.3374 -45.271 -16.154 -15.101 0.8086 -0.5884 0.0012 - Bcc 0.6838 91.757 32.741 30.607 0.0850 0.1188 0.9893 - - Baa -0.3335 -44.757 -15.970 -14.929 0.5444 0.8164 -0.1928 - 3 C(13) Bbb -0.3244 -43.538 -15.535 -14.523 0.8319 -0.5549 -0.0010 - Bcc 0.6580 88.295 31.506 29.452 0.1078 0.1599 0.9812 - - Baa -0.0414 -22.072 -7.876 -7.363 0.9922 -0.0652 -0.1060 - 4 H(1) Bbb -0.0047 -2.483 -0.886 -0.828 0.1219 0.3374 0.9335 - Bcc 0.0460 24.555 8.762 8.191 0.0251 0.9391 -0.3427 - - Baa -0.0073 -3.902 -1.392 -1.301 0.5100 -0.3464 0.7873 - 5 H(1) Bbb -0.0062 -3.327 -1.187 -1.110 -0.4601 0.6634 0.5900 - Bcc 0.0135 7.228 2.579 2.411 0.7267 0.6632 -0.1790 - - Baa -0.0059 -3.169 -1.131 -1.057 -0.3388 0.9112 -0.2345 - 6 H(1) Bbb -0.0050 -2.684 -0.958 -0.895 -0.4220 0.0755 0.9034 - Bcc 0.0110 5.853 2.089 1.952 0.8409 0.4051 0.3589 - - Baa -0.0890 -47.489 -16.945 -15.841 0.4943 0.8433 -0.2109 - 7 H(1) Bbb -0.0112 -5.981 -2.134 -1.995 0.1180 0.1753 0.9774 - Bcc 0.1002 53.470 19.079 17.836 0.8612 -0.5081 -0.0128 - - Baa -0.0079 -4.202 -1.499 -1.402 -0.0577 0.9878 -0.1448 - 8 H(1) Bbb -0.0058 -3.105 -1.108 -1.036 0.0563 0.1480 0.9874 - Bcc 0.0137 7.307 2.607 2.438 0.9967 0.0488 -0.0641 - - Baa -0.0417 -22.236 -7.935 -7.417 0.9968 -0.0340 -0.0725 - 9 H(1) Bbb -0.0022 -1.174 -0.419 -0.392 0.0705 -0.0564 0.9959 - Bcc 0.0439 23.411 8.353 7.809 0.0380 0.9978 0.0539 - - Baa -0.0417 -22.255 -7.941 -7.423 -0.5036 0.8540 -0.1303 - 10 H(1) Bbb -0.0024 -1.291 -0.461 -0.431 0.2465 0.2866 0.9258 - Bcc 0.0441 23.546 8.402 7.854 0.8280 0.4341 -0.3549 - - - --------------------------------------------------------------------------------- - - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Sat Jun 26 10:49:03 2021, MaxMem= 3355443200 cpu: 2.3 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral second derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 10:49:03 2021, MaxMem= 3355443200 cpu: 4.1 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 10:49:03 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral second derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 100127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 10:49:13 2021, MaxMem= 3355443200 cpu: 102.6 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-5.55382938D-02 3.95195667D-02 3.15773741D-02 - Polarizability= 4.64695305D+01-2.21739779D+00 3.54215729D+01 - 6.08835132D-01 6.85001137D-01 3.12645955D+01 - Full mass-weighted force constant matrix: - Low frequencies ----1927.8624 -4.4700 -0.0006 -0.0003 0.0002 5.7010 - Low frequencies --- 6.9166 205.5683 364.5384 - ****** 1 imaginary frequencies (negative Signs) ****** - Diagonal vibrational polarizability: - 2.4372702 0.8744505 4.9714013 - Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering - activities (A**4/AMU), depolarization ratios for plane and unpolarized - incident light, reduced masses (AMU), force constants (mDyne/A), - and normal coordinates: - 1 2 3 - A A A - Frequencies -- -1927.8624 205.5682 364.5383 - Red. masses -- 1.1386 1.1143 2.1168 - Frc consts -- 2.4933 0.0277 0.1657 - IR Inten -- 54.3683 0.3250 0.8164 - Atom AN X Y Z X Y Z X Y Z - 1 6 0.00 0.00 -0.00 0.01 -0.00 -0.01 0.16 -0.06 0.01 - 2 6 -0.04 0.01 -0.06 0.00 0.01 0.08 0.00 0.19 -0.00 - 3 6 -0.02 0.03 0.07 -0.01 0.00 -0.06 -0.17 -0.07 0.00 - 4 1 -0.01 0.03 0.03 0.00 0.04 0.19 0.01 0.17 -0.09 - 5 1 0.00 -0.00 0.01 -0.21 0.26 0.39 0.47 -0.08 -0.03 - 6 1 -0.02 -0.02 -0.00 0.32 -0.45 0.06 0.25 -0.12 0.00 - 7 1 0.85 -0.51 -0.06 0.02 -0.12 0.03 -0.06 0.00 0.01 - 8 1 -0.00 -0.00 -0.00 -0.08 0.17 -0.53 -0.04 -0.34 0.05 - 9 1 -0.02 0.02 -0.03 -0.02 0.00 -0.20 -0.52 -0.06 -0.16 - 10 1 -0.03 -0.00 -0.03 -0.01 0.04 -0.01 0.01 -0.31 0.15 - 4 5 6 - A A A - Frequencies -- 368.8073 700.8821 725.1366 - Red. masses -- 1.1933 1.0949 1.2796 - Frc consts -- 0.0956 0.3169 0.3964 - IR Inten -- 2.8892 56.7995 44.2635 - Atom AN X Y Z X Y Z X Y Z - 1 6 0.01 -0.01 -0.04 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 - 2 6 -0.00 0.01 0.12 -0.01 0.01 -0.07 0.02 -0.02 -0.07 - 3 6 -0.02 0.01 -0.03 0.02 0.01 -0.05 0.04 0.03 0.13 - 4 1 0.01 -0.03 -0.01 0.00 0.23 0.69 -0.00 0.11 0.37 - 5 1 -0.05 -0.07 -0.14 0.09 0.04 0.08 0.03 0.03 0.05 - 6 1 0.18 0.09 -0.12 -0.15 -0.13 0.06 -0.11 -0.07 0.04 - 7 1 0.27 0.25 -0.02 -0.09 -0.11 -0.06 -0.20 0.06 0.07 - 8 1 -0.06 -0.07 -0.10 0.03 -0.01 0.07 0.05 0.02 0.04 - 9 1 -0.06 0.02 0.53 -0.05 0.03 0.53 -0.27 0.02 -0.44 - 10 1 -0.13 -0.21 -0.63 0.19 -0.18 0.15 -0.16 -0.15 -0.66 - 7 8 9 - A A A - Frequencies -- 895.1477 924.5420 1037.4545 - Red. masses -- 2.1196 1.2443 1.3928 - Frc consts -- 1.0007 0.6267 0.8832 - IR Inten -- 6.5833 2.4684 9.4140 - Atom AN X Y Z X Y Z X Y Z - 1 6 0.20 0.08 -0.01 -0.09 0.05 -0.02 0.01 0.04 0.13 - 2 6 -0.04 -0.14 -0.04 -0.01 0.06 0.01 -0.04 -0.01 -0.11 - 3 6 -0.18 0.01 0.01 0.04 -0.08 0.02 0.03 -0.04 0.01 - 4 1 0.10 -0.09 0.20 0.41 0.05 0.05 -0.19 0.10 0.24 - 5 1 0.21 0.10 0.03 0.44 0.08 0.02 -0.17 -0.22 -0.25 - 6 1 0.08 0.03 0.03 0.02 -0.24 0.05 0.63 0.30 -0.11 - 7 1 -0.17 -0.09 0.03 -0.02 -0.04 -0.01 -0.04 0.10 -0.09 - 8 1 0.29 0.16 0.05 -0.38 -0.37 0.05 -0.29 -0.12 -0.28 - 9 1 0.37 -0.00 0.19 0.40 -0.09 -0.02 0.12 -0.05 -0.02 - 10 1 -0.48 0.46 -0.11 -0.18 0.22 -0.14 -0.02 0.05 0.02 - 10 11 12 - A A A - Frequencies -- 1160.4952 1188.5977 1271.1641 - Red. masses -- 1.8470 1.9330 1.1041 - Frc consts -- 1.4656 1.6090 1.0511 - IR Inten -- 0.6433 3.1392 10.1801 - Atom AN X Y Z X Y Z X Y Z - 1 6 0.04 0.16 -0.03 -0.07 0.03 0.05 -0.02 0.02 -0.03 - 2 6 -0.14 -0.13 0.04 0.14 -0.15 -0.03 0.04 -0.05 0.00 - 3 6 0.09 0.03 -0.01 -0.09 0.16 -0.02 -0.04 -0.02 0.01 - 4 1 -0.48 -0.18 -0.14 0.63 -0.18 -0.04 -0.13 0.03 0.27 - 5 1 0.54 0.18 0.01 0.08 -0.09 -0.13 0.10 0.04 0.00 - 6 1 0.16 -0.17 0.04 0.22 -0.06 0.00 -0.06 -0.11 0.01 - 7 1 -0.05 -0.08 0.01 -0.02 -0.10 0.07 0.45 0.73 -0.13 - 8 1 -0.15 -0.16 0.09 -0.28 -0.20 -0.05 -0.01 -0.03 0.06 - 9 1 -0.24 0.03 -0.03 -0.45 0.18 0.06 -0.05 -0.02 -0.20 - 10 1 0.26 -0.27 0.02 0.08 -0.07 0.13 -0.02 0.10 0.25 - 13 14 15 - A A A - Frequencies -- 1364.1134 1418.0533 1427.7301 - Red. masses -- 1.4036 1.3570 1.1552 - Frc consts -- 1.5388 1.6077 1.3874 - IR Inten -- 4.2085 1.4148 6.9886 - Atom AN X Y Z X Y Z X Y Z - 1 6 -0.02 0.05 -0.01 0.14 0.05 0.01 0.03 0.03 0.01 - 2 6 0.18 0.01 -0.01 -0.08 -0.00 0.01 0.03 -0.01 0.00 - 3 6 -0.03 -0.02 0.00 0.05 -0.02 -0.01 -0.09 0.05 0.01 - 4 1 -0.71 0.04 -0.06 0.26 -0.03 0.00 -0.08 -0.00 0.00 - 5 1 -0.12 -0.04 -0.11 -0.50 -0.08 -0.15 -0.14 -0.09 -0.15 - 6 1 -0.15 -0.23 0.10 -0.47 -0.13 0.18 -0.17 -0.16 0.10 - 7 1 -0.06 -0.24 0.12 0.02 0.09 -0.08 -0.01 0.03 0.10 - 8 1 -0.22 -0.23 0.02 -0.29 -0.37 -0.16 -0.12 -0.11 -0.07 - 9 1 -0.10 -0.00 0.17 -0.25 -0.00 0.02 0.63 0.01 -0.18 - 10 1 -0.22 0.28 -0.05 -0.03 0.16 0.03 0.24 -0.58 -0.04 - 16 17 18 - A A A - Frequencies -- 1484.4556 1493.9177 2196.2612 - Red. masses -- 1.0466 1.0491 1.0657 - Frc consts -- 1.3588 1.3795 3.0288 - IR Inten -- 7.7843 4.0520 1.2640 - Atom AN X Y Z X Y Z X Y Z - 1 6 -0.01 -0.01 0.05 0.02 -0.04 0.00 0.00 -0.00 0.00 - 2 6 0.00 0.01 0.02 0.03 -0.02 -0.00 -0.03 0.00 -0.04 - 3 6 0.01 -0.01 -0.00 -0.02 0.01 -0.00 0.01 -0.02 -0.04 - 4 1 -0.01 0.00 -0.01 -0.09 -0.02 0.02 0.04 0.03 0.00 - 5 1 0.44 -0.27 -0.36 0.18 0.27 0.42 -0.01 0.00 0.00 - 6 1 -0.33 -0.07 0.12 -0.29 0.60 -0.12 0.01 0.00 -0.01 - 7 1 0.01 0.00 0.01 0.01 -0.00 0.03 0.14 0.13 0.97 - 8 1 0.02 0.38 -0.57 -0.28 -0.20 -0.34 0.01 -0.00 0.01 - 9 1 -0.06 -0.00 0.02 0.04 0.01 -0.00 -0.03 -0.03 0.02 - 10 1 -0.03 0.05 -0.00 0.01 -0.04 0.01 0.02 0.05 0.00 - 19 20 21 - A A A - Frequencies -- 2959.4605 3036.6810 3084.1538 - Red. masses -- 1.0574 1.0774 1.0982 - Frc consts -- 5.4567 5.8536 6.1548 - IR Inten -- 67.9180 31.8223 25.5720 - Atom AN X Y Z X Y Z X Y Z - 1 6 -0.03 -0.03 -0.06 -0.02 -0.03 0.07 -0.05 0.07 0.01 - 2 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 - 3 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 - 4 1 -0.00 0.00 0.00 -0.00 -0.02 0.01 0.00 0.09 -0.03 - 5 1 -0.01 0.16 -0.14 -0.02 0.73 -0.49 -0.00 -0.34 0.25 - 6 1 0.20 0.27 0.89 -0.06 -0.08 -0.23 -0.03 -0.00 -0.08 - 7 1 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 - 8 1 0.14 -0.12 -0.08 0.30 -0.25 -0.12 0.66 -0.52 -0.30 - 9 1 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 - 10 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 - 22 23 24 - A A A - Frequencies -- 3135.8569 3156.6698 3250.6926 - Red. masses -- 1.0490 1.0884 1.1208 - Frc consts -- 6.0779 6.3901 6.9778 - IR Inten -- 8.4011 16.4623 10.9022 - Atom AN X Y Z X Y Z X Y Z - 1 6 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 - 2 6 -0.00 -0.00 -0.00 -0.00 -0.08 0.02 0.00 0.01 -0.00 - 3 6 0.05 -0.03 -0.02 0.00 0.01 0.00 0.05 0.08 -0.02 - 4 1 0.00 0.06 -0.02 0.05 0.95 -0.27 -0.00 -0.09 0.03 - 5 1 0.00 0.02 -0.01 0.00 0.05 -0.03 -0.00 -0.01 0.01 - 6 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 - 7 1 0.01 -0.00 0.03 0.00 -0.01 -0.02 0.00 0.00 0.00 - 8 1 -0.00 0.00 0.00 -0.06 0.04 0.02 0.00 -0.00 -0.00 - 9 1 0.04 0.72 -0.03 -0.01 -0.11 0.01 -0.02 -0.68 0.01 - 10 1 -0.57 -0.32 0.21 -0.02 -0.01 0.01 -0.60 -0.32 0.23 - - ------------------- - - Thermochemistry - - ------------------- - Temperature 298.150 Kelvin. Pressure 1.00000 Atm. - Atom 1 has atomic number 6 and mass 12.00000 - Atom 2 has atomic number 6 and mass 12.00000 - Atom 3 has atomic number 6 and mass 12.00000 - Atom 4 has atomic number 1 and mass 1.00783 - Atom 5 has atomic number 1 and mass 1.00783 - Atom 6 has atomic number 1 and mass 1.00783 - Atom 7 has atomic number 1 and mass 1.00783 - Atom 8 has atomic number 1 and mass 1.00783 - Atom 9 has atomic number 1 and mass 1.00783 - Atom 10 has atomic number 1 and mass 1.00783 - Molecular mass: 43.05478 amu. - Principal axes and moments of inertia in atomic units: - 1 2 3 - Eigenvalues -- 47.79612 211.24398 238.26027 - X 0.99995 0.00934 0.00182 - Y -0.00930 0.99972 -0.02179 - Z -0.00202 0.02177 0.99976 - This molecule is an asymmetric top. - Rotational symmetry number 1. - Rotational temperatures (Kelvin) 1.81215 0.41002 0.36353 - Rotational constants (GHZ): 37.75915 8.54340 7.57466 - 1 imaginary frequencies ignored. - Zero-point vibrational energy 220414.2 (Joules/Mol) - 52.68026 (Kcal/Mol) - Warning -- explicit consideration of 3 degrees of freedom as - vibrations may cause significant error - Vibrational temperatures: 295.77 524.49 530.63 1008.41 1043.31 - (Kelvin) 1287.92 1330.21 1492.66 1669.69 1710.12 - 1828.92 1962.65 2040.26 2054.18 2135.80 - 2149.41 3159.93 4258.00 4369.10 4437.40 - 4511.79 4541.74 4677.02 - - Zero-point correction= 0.083951 (Hartree/Particle) - Thermal correction to Energy= 0.088456 - Thermal correction to Enthalpy= 0.089400 - Thermal correction to Gibbs Free Energy= 0.057857 - Sum of electronic and zero-point Energies= -118.360046 - Sum of electronic and thermal Energies= -118.355541 - Sum of electronic and thermal Enthalpies= -118.354596 - Sum of electronic and thermal Free Energies= -118.386140 - - E (Thermal) CV S - KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin - Total 55.507 14.881 66.390 - Electronic 0.000 0.000 1.377 - Translational 0.889 2.981 37.206 - Rotational 0.889 2.981 22.402 - Vibrational 53.730 8.920 5.404 - Vibration 1 0.640 1.832 2.083 - Vibration 2 0.738 1.545 1.103 - Vibration 3 0.741 1.536 1.085 - Q Log10(Q) Ln(Q) - Total Bot 0.244290D-26 -26.612094 -61.276611 - Total V=0 0.100638D+13 12.002760 27.637377 - Vib (Bot) 0.626510D-38 -38.203072 -87.965824 - Vib (Bot) 1 0.967882D+00 -0.014178 -0.032646 - Vib (Bot) 2 0.501276D+00 -0.299923 -0.690598 - Vib (Bot) 3 0.494044D+00 -0.306234 -0.705130 - Vib (V=0) 0.258097D+01 0.411782 0.948163 - Vib (V=0) 1 0.158940D+01 0.201234 0.463357 - Vib (V=0) 2 0.120801D+01 0.082071 0.188974 - Vib (V=0) 3 0.120291D+01 0.080232 0.184742 - Electronic 0.200000D+01 0.301030 0.693147 - Translational 0.111042D+08 7.045487 16.222834 - Rotational 0.175574D+05 4.244461 9.773232 - - TS0 - IR Spectrum - - 3 33 3 3 2 2 1111 1 1 11 1 - 2 11 0 0 9 1 4444 3 2 11 0 9 8 77 33 2 - 5 53 8 3 5 9 9821 6 7 86 3 2 9 20 66 0 - 1 76 4 7 9 6 4488 4 1 90 7 5 5 51 95 6 - - X XX X X X X XXXX X X XX X X X XX XX X - X XX X X X XX X X X XX - X X X X X X X XX - X X X X XX - X X X X XX - X X X XX - X X X XX - X X X XX - X X XX - X XX - X XX - X XX - X XX - X X - X X - X X - X X - X - X - X - - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000000204 -0.000000234 -0.000000087 - 2 6 0.000000092 0.000000095 0.000000070 - 3 6 0.000000268 0.000000064 -0.000000032 - 4 1 0.000000083 -0.000000100 0.000000473 - 5 1 -0.000000223 -0.000000135 -0.000000414 - 6 1 -0.000000339 -0.000000461 -0.000000046 - 7 1 0.000000211 0.000000393 0.000000035 - 8 1 -0.000000233 -0.000000285 0.000000010 - 9 1 0.000000130 0.000000374 -0.000000307 - 10 1 0.000000217 0.000000288 0.000000297 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000000473 RMS 0.000000246 - Force constants in Cartesian coordinates: - 1 2 3 4 5 - 1 0.519572D+00 - 2 -0.861134D-02 0.545052D+00 - 3 0.269710D-02 0.391041D-01 0.481320D+00 - 4 -0.100521D+00 -0.341504D-01 0.674521D-01 0.266352D+00 - 5 -0.253984D-01 -0.973943D-01 0.340441D-01 0.111617D+00 0.559141D+00 - 6 0.585778D-01 0.291524D-01 -0.162996D+00 -0.187328D+00 0.345966D-01 - 7 -0.586381D-02 0.170199D-01 0.266181D-02 0.315742D-02 0.490345D-01 - 8 -0.107426D-01 0.685888D-02 0.385346D-02 -0.215461D-02 -0.171195D+00 - 9 0.106746D-01 -0.196885D-01 -0.148486D-01 0.917014D-01 -0.870536D-01 - 10 -0.396458D-02 -0.859762D-02 -0.259465D-02 -0.886316D-01 -0.124027D+00 - 11 -0.257010D-02 -0.392299D-02 -0.219989D-02 -0.117860D+00 -0.275291D+00 - 12 0.131608D-01 0.222939D-01 0.419936D-02 0.464377D-02 -0.334507D-02 - 13 -0.146448D+00 -0.119653D+00 -0.336459D-01 -0.748281D-02 -0.107555D-01 - 14 -0.118497D+00 -0.186676D+00 -0.434541D-01 -0.524369D-02 -0.108090D-01 - 15 -0.339512D-01 -0.438482D-01 -0.578727D-01 0.183332D-01 0.236693D-01 - 16 -0.152736D+00 0.541915D-01 -0.101523D+00 0.145151D-01 -0.439611D-02 - 17 0.580604D-01 -0.729023D-01 0.515058D-01 0.515168D-02 -0.580764D-02 - 18 -0.108403D+00 0.515579D-01 -0.146070D+00 -0.136263D-01 0.135585D-01 - 19 0.516056D-02 -0.194834D-02 0.835059D-02 -0.723824D-01 -0.195486D-01 - 20 0.854175D-02 0.155171D-02 -0.858356D-03 0.377886D-01 0.127555D-02 - 21 -0.263523D-02 0.715552D-02 -0.121541D-01 0.488067D-02 0.163862D-01 - 22 -0.117776D+00 0.997408D-01 0.583563D-01 -0.771031D-02 0.113127D-01 - 23 0.100397D+00 -0.190561D+00 -0.830742D-01 -0.718879D-02 0.106211D-01 - 24 0.575727D-01 -0.813706D-01 -0.926993D-01 0.119062D-01 -0.213116D-01 - 25 0.157662D-02 0.887460D-03 0.797111D-03 -0.462854D-02 0.745898D-02 - 26 -0.174802D-02 0.101754D-02 0.660221D-03 -0.339055D-02 -0.139343D-01 - 27 -0.117085D-02 0.203743D-03 0.217577D-02 -0.100136D-01 -0.234310D-01 - 28 0.100027D-02 0.112125D-02 -0.255093D-02 -0.266771D-02 0.470257D-02 - 29 0.567954D-03 -0.302331D-02 0.418804D-03 0.154304D-01 0.339388D-02 - 30 0.347752D-02 -0.456036D-02 -0.105474D-02 0.120503D-01 0.128864D-01 - 6 7 8 9 10 - 6 0.338212D+00 - 7 0.192750D+00 0.271695D+00 - 8 -0.162474D+00 0.132223D+00 0.556389D+00 - 9 -0.106516D+00 -0.263273D+00 0.249913D-01 0.348972D+00 - 10 0.148440D-01 0.775443D-02 0.168301D-01 -0.392164D-02 0.878747D-01 - 11 -0.669000D-02 -0.731348D-02 -0.169921D-01 0.195947D-02 0.125676D+00 - 12 -0.454508D-01 -0.514089D-02 -0.164629D-01 -0.378700D-02 -0.136708D-01 - 13 -0.589829D-03 -0.116520D-02 0.156080D-03 -0.573210D-03 -0.936393D-03 - 14 0.218640D-02 -0.560585D-03 0.162713D-02 -0.478050D-04 -0.157977D-02 - 15 0.505800D-02 -0.108798D-02 0.728703D-03 0.134905D-02 0.311495D-02 - 16 0.110456D-01 0.103982D-03 -0.305748D-03 -0.191980D-02 -0.375548D-04 - 17 0.120356D-01 -0.215721D-02 0.337172D-02 0.145659D-02 -0.394224D-03 - 18 -0.266492D-01 0.140607D-02 -0.407447D-02 0.676053D-03 0.479077D-03 - 19 -0.969412D-01 -0.313425D-01 0.273304D-02 -0.547003D-02 -0.330614D-02 - 20 0.972992D-01 -0.580558D-01 0.167212D-01 -0.630424D-02 -0.105065D-01 - 21 0.221559D-01 -0.111984D+00 0.734890D-01 -0.404646D-01 0.491325D-03 - 22 0.665498D-02 -0.640149D-03 -0.261000D-02 0.878948D-03 0.138084D-03 - 23 0.567323D-02 -0.722634D-03 -0.368162D-03 0.152499D-02 0.274957D-03 - 24 -0.151328D-01 0.446026D-02 0.321516D-02 -0.238901D-02 -0.502306D-03 - 25 0.112097D-02 -0.463763D-01 -0.661209D-01 0.210441D-01 -0.284114D-03 - 26 0.177965D-02 -0.664544D-01 -0.323602D+00 0.323429D-01 0.322483D-02 - 27 0.404504D-02 0.312598D-01 0.351872D-01 -0.402564D-01 0.267200D-02 - 28 -0.134587D-03 -0.197323D+00 -0.700083D-01 0.150859D+00 0.139320D-02 - 29 -0.135594D-01 -0.630134D-01 -0.728107D-01 0.508188D-01 -0.900423D-03 - 30 -0.127262D-01 0.148948D+00 0.415464D-01 -0.142735D+00 -0.911919D-03 - 11 12 13 14 15 - 11 0.291549D+00 - 12 0.710719D-02 0.461851D-01 - 13 0.129002D-03 0.188154D-02 0.157674D+00 - 14 0.920985D-03 0.157157D-02 0.133581D+00 0.203735D+00 - 15 0.114493D-02 -0.401576D-02 0.365142D-01 0.437714D-01 0.644528D-01 - 16 0.124532D-03 -0.612208D-03 -0.149872D-01 0.706117D-02 -0.132778D-01 - 17 -0.104091D-03 -0.277196D-03 -0.163202D-01 0.871311D-02 -0.162089D-01 - 18 0.311521D-04 0.518230D-03 -0.599341D-02 0.200614D-02 -0.544162D-02 - 19 0.142089D-02 -0.130129D-02 0.136152D-02 0.627186D-03 -0.444284D-04 - 20 0.281155D-02 -0.907075D-02 -0.112461D-02 -0.129370D-02 0.210836D-03 - 21 0.147875D-02 0.298166D-02 -0.967865D-03 -0.138666D-02 0.974447D-04 - 22 -0.116935D-03 -0.437406D-03 0.121866D-01 -0.151271D-01 -0.932098D-02 - 23 0.590479D-03 -0.719670D-03 0.129025D-01 -0.169886D-01 -0.900614D-02 - 24 0.448657D-03 0.970143D-03 0.320924D-02 -0.471927D-02 -0.381781D-02 - 25 -0.253888D-03 0.238184D-03 -0.222256D-03 0.315170D-04 0.986289D-04 - 26 -0.664190D-03 -0.594324D-03 0.657337D-03 0.521110D-03 -0.445448D-03 - 27 -0.394767D-02 -0.275572D-02 0.368565D-03 0.156013D-03 0.137113D-03 - 28 0.763781D-03 0.123828D-02 0.204223D-04 -0.292920D-03 -0.378724D-03 - 29 0.110242D-02 -0.502738D-03 0.427790D-03 0.249762D-03 -0.165078D-04 - 30 0.667424D-03 0.115477D-02 -0.203351D-03 -0.836822D-04 0.534865D-04 - 16 17 18 19 20 - 16 0.164989D+00 - 17 -0.605717D-01 0.767460D-01 - 18 0.115425D+00 -0.621430D-01 0.165279D+00 - 19 -0.176060D-03 0.391414D-03 0.971270D-03 0.997664D-01 - 20 -0.980979D-03 -0.204964D-02 0.401301D-02 0.189428D-01 -0.190822D-01 - 21 0.185145D-02 -0.218320D-02 0.161751D-02 0.985569D-01 -0.907184D-01 - 22 -0.117693D-01 0.166071D-01 0.906757D-02 0.510692D-03 -0.505560D-04 - 23 0.479495D-02 -0.837458D-02 -0.405087D-02 -0.742222D-04 0.227753D-03 - 24 -0.104064D-01 0.160377D-01 0.986804D-02 0.151582D-04 -0.422269D-03 - 25 0.250511D-03 -0.546941D-03 0.441561D-03 0.555279D-02 0.100685D-01 - 26 0.211493D-03 0.231051D-03 -0.660204D-03 -0.316060D-02 -0.227225D-02 - 27 -0.257787D-03 -0.123977D-03 -0.137736D-03 0.199469D-02 0.808572D-02 - 28 -0.152115D-03 -0.220262D-03 0.232000D-03 -0.514491D-02 -0.462330D-02 - 29 -0.129070D-03 0.176377D-03 -0.238231D-03 0.616377D-03 0.210996D-02 - 30 -0.325139D-03 -0.994300D-04 0.339577D-03 -0.613166D-02 -0.223482D-02 - 21 22 23 24 25 - 21 0.196561D-01 - 22 0.533186D-03 0.124946D+00 - 23 0.204712D-04 -0.110250D+00 0.204207D+00 - 24 0.924460D-03 -0.662645D-01 0.888386D-01 0.103454D+00 - 25 0.633916D-03 -0.128759D-03 -0.988812D-04 -0.195774D-03 0.448358D-01 - 26 -0.548509D-03 0.344830D-04 0.273997D-03 0.166809D-03 0.690357D-01 - 27 -0.966506D-03 -0.150373D-03 0.294725D-03 0.234241D-03 -0.245693D-01 - 28 0.863942D-02 0.243040D-03 -0.351685D-04 0.205495D-03 -0.575785D-03 - 29 -0.369322D-02 0.459348D-03 0.372858D-03 -0.883174D-03 -0.204616D-01 - 30 0.615220D-02 0.682317D-03 0.498851D-03 -0.141193D-02 0.390613D-03 - 26 27 28 29 30 - 26 0.339896D+00 - 27 -0.313921D-01 0.383942D-01 - 28 0.158978D-02 -0.133172D-03 0.203207D+00 - 29 -0.146650D-02 0.149674D-01 0.670026D-01 0.698952D-01 - 30 -0.130908D-02 -0.870040D-03 -0.157977D+00 -0.473117D-01 0.151098D+00 - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Force constants in internal coordinates: - 1 2 3 4 5 - 1 0.301141D+00 - 2 0.745720D-02 0.328550D+00 - 3 0.139067D-01 0.428113D-02 0.312444D+00 - 4 0.624428D-02 0.276600D-02 0.380461D-02 0.334772D+00 - 5 0.534845D-02 0.237341D-02 0.501969D-02 -0.612085D-03 0.310448D+00 - 6 0.382076D-02 -0.417977D-03 0.316019D-03 0.579669D-03 0.502296D-02 - 7 0.543902D-02 -0.118123D-02 -0.339102D-02 0.980106D-05 0.571409D-01 - 8 0.711016D-03 0.627781D-03 0.212588D-03 -0.182570D-03 0.412585D-02 - 9 -0.928288D-03 -0.173950D-04 -0.124590D-04 0.235763D-03 0.376047D-02 - 10 0.166556D-01 0.195235D-02 -0.572141D-02 -0.532408D-02 -0.328597D-02 - 11 0.146459D-01 -0.636626D-02 -0.737789D-03 -0.588515D-02 0.170678D-02 - 12 0.165697D-01 -0.551007D-02 -0.531298D-02 0.704804D-03 0.456781D-02 - 13 -0.177350D-01 0.540253D-02 0.680036D-02 0.280917D-03 -0.746210D-03 - 14 -0.166457D-01 0.483247D-02 0.986468D-05 0.520861D-02 -0.463842D-03 - 15 -0.169946D-01 0.489042D-03 0.588035D-02 0.564545D-02 -0.206081D-02 - 16 0.109058D-01 -0.323560D-02 -0.240019D-02 0.347237D-02 0.167206D-01 - 17 0.583907D-02 0.305618D-02 0.917491D-03 -0.157125D-02 -0.221812D-01 - 18 0.570421D-02 -0.204856D-02 -0.722794D-03 0.700226D-03 0.169021D-01 - 19 -0.152389D-01 -0.239083D-03 0.100798D-02 -0.169330D-02 0.925178D-02 - 20 -0.729923D-02 0.254355D-02 0.224786D-02 -0.365853D-03 -0.268798D-01 - 21 -0.776697D-02 -0.832605D-03 -0.488592D-03 0.119945D-03 0.847472D-02 - 22 -0.335125D-02 0.486938D-03 0.630635D-03 -0.970615D-03 0.104888D-01 - 23 0.322116D-02 0.936019D-04 -0.729751D-04 0.110849D-02 0.103138D-01 - 24 0.347022D-03 -0.592987D-03 -0.613263D-03 -0.927773D-04 -0.212560D-01 - 25 -0.240364D-02 0.561286D-03 0.479074D-02 -0.296615D-02 -0.109798D-01 - 26 -0.193489D-02 -0.603396D-03 0.375649D-02 -0.282104D-02 0.130397D-02 - 27 0.710779D-03 -0.677090D-03 0.312483D-02 -0.388999D-02 0.944981D-02 - 28 -0.721087D-03 -0.333363D-02 0.485634D-03 0.408142D-02 -0.899625D-02 - 29 -0.252335D-03 -0.449831D-02 -0.548615D-03 0.422653D-02 0.328757D-02 - 30 0.239333D-02 -0.457200D-02 -0.118027D-02 0.315758D-02 0.114334D-01 - 31 -0.658391D-03 0.430443D-02 -0.285373D-02 0.475245D-03 -0.107114D-01 - 32 -0.189639D-03 0.313975D-02 -0.388798D-02 0.620348D-03 0.157240D-02 - 33 0.245603D-02 0.306605D-02 -0.451964D-02 -0.448598D-03 0.971823D-02 - 34 0.322769D-02 -0.275060D-03 -0.559653D-03 0.500500D-03 0.371755D-02 - 35 0.407671D-02 -0.424058D-03 -0.870435D-03 0.647114D-03 -0.166979D-02 - 36 -0.185495D-02 0.765594D-04 0.439849D-03 0.374524D-03 -0.957490D-03 - 37 -0.100593D-02 -0.724387D-04 0.129067D-03 0.521138D-03 -0.634483D-02 - 38 0.136402D-02 -0.222264D-04 0.808211D-03 -0.706586D-03 0.476495D-02 - 39 0.221304D-02 -0.171224D-03 0.497429D-03 -0.559971D-03 -0.622387D-03 - 6 7 8 9 10 - 6 0.351434D+00 - 7 -0.919660D-03 0.808401D-01 - 8 -0.987053D-03 -0.133781D-02 0.359262D+00 - 9 0.999850D-03 -0.125795D-02 0.225864D-03 0.360217D+00 - 10 0.355448D-02 -0.106900D-03 0.687334D-03 -0.698521D-03 0.101883D+00 - 11 -0.358861D-03 -0.115078D-02 0.713808D-03 -0.309344D-03 -0.179939D-01 - 12 -0.103123D-02 -0.303224D-03 -0.213780D-03 0.127076D-02 -0.206159D-01 - 13 -0.138746D-02 0.101797D-02 -0.585080D-03 0.196129D-03 -0.404486D-01 - 14 -0.105861D-02 -0.875679D-04 -0.362262D-03 -0.777056D-04 -0.403552D-01 - 15 0.149474D-03 0.747599D-03 -0.317521D-03 -0.418276D-03 0.134833D-01 - 16 -0.639149D-02 -0.477087D-01 -0.374747D-02 0.359896D-02 -0.801438D-02 - 17 0.342766D-02 0.236542D-01 0.569879D-04 -0.722807D-03 0.105180D-01 - 18 -0.329880D-02 -0.585697D-01 0.503583D-03 -0.143202D-03 -0.460382D-02 - 19 0.339167D-02 0.826666D-02 0.375372D-02 -0.250946D-02 -0.262000D-02 - 20 0.489458D-03 0.122478D+00 -0.291875D-03 -0.118614D-02 0.199283D-02 - 21 0.291499D-03 -0.874216D-02 -0.307972D-03 0.670921D-03 -0.319391D-02 - 22 0.278734D-02 -0.101197D-02 0.373250D-02 -0.847326D-02 0.464957D-03 - 23 -0.196167D-02 -0.223261D-04 -0.912168D-02 0.269063D-02 -0.493944D-03 - 24 -0.626032D-03 0.251144D-02 0.580202D-02 0.623846D-02 0.228583D-04 - 25 -0.151995D-02 0.499164D-01 -0.732489D-03 -0.448134D-03 -0.113708D-02 - 26 0.470542D-03 0.943638D-02 0.335349D-03 -0.627837D-04 -0.200009D-02 - 27 0.119177D-02 -0.593491D-01 0.595102D-03 -0.939623D-04 0.788976D-03 - 28 -0.188173D-02 0.494638D-01 -0.920302D-03 -0.297778D-04 -0.556167D-02 - 29 0.108766D-03 0.898381D-02 0.147536D-03 0.355572D-03 -0.642467D-02 - 30 0.829998D-03 -0.598017D-01 0.407289D-03 0.324393D-03 -0.363561D-02 - 31 -0.110848D-02 0.495204D-01 -0.864518D-03 -0.157396D-03 0.401510D-02 - 32 0.882010D-03 0.904042D-02 0.203320D-03 0.227953D-03 0.315210D-02 - 33 0.160324D-02 -0.597451D-01 0.463073D-03 0.196775D-03 0.594116D-02 - 34 -0.230024D-03 -0.155874D-01 -0.222014D-02 -0.312506D-04 0.103819D-02 - 35 0.401216D-03 -0.971787D-02 0.331720D-03 0.272078D-02 0.102103D-02 - 36 -0.225921D-02 0.198314D-01 -0.247335D-02 -0.765990D-03 -0.118700D-02 - 37 -0.162797D-02 0.257009D-01 0.785043D-04 0.198605D-02 -0.120416D-02 - 38 -0.678777D-03 -0.126069D-01 0.417517D-03 -0.274379D-02 0.454228D-03 - 39 -0.475371D-04 -0.673742D-02 0.296938D-02 0.824218D-05 0.437063D-03 - 11 12 13 14 15 - 11 0.985962D-01 - 12 -0.204587D-01 0.100873D+00 - 13 -0.385671D-01 0.139159D-01 0.507146D-01 - 14 0.136613D-01 -0.393449D-01 0.975513D-02 0.515537D-01 - 15 -0.391731D-01 -0.396898D-01 0.912925D-02 0.962733D-02 0.515100D-01 - 16 -0.654489D-02 0.138247D-01 0.522699D-02 -0.215887D-02 -0.246769D-02 - 17 -0.907873D-04 -0.801201D-02 -0.406627D-02 -0.932071D-03 0.252824D-02 - 18 0.139396D-02 0.346205D-02 0.131134D-02 0.346366D-03 -0.197261D-02 - 19 0.505980D-02 -0.480094D-02 -0.460081D-03 0.279602D-02 0.248298D-03 - 20 0.381525D-02 -0.349378D-02 -0.247269D-02 0.251995D-03 -0.208591D-03 - 21 -0.105734D-02 0.199180D-02 0.168505D-02 0.662154D-03 0.377164D-04 - 22 0.628130D-03 -0.165825D-02 -0.159409D-03 0.279170D-03 0.508334D-03 - 23 -0.109832D-02 0.338141D-02 0.236804D-03 -0.113341D-02 -0.106106D-02 - 24 0.215138D-03 -0.140651D-02 0.240326D-04 0.736424D-03 0.506021D-03 - 25 0.660173D-02 -0.432693D-02 0.532890D-02 -0.529298D-02 -0.108372D-02 - 26 0.355479D-02 -0.280065D-02 0.708097D-02 -0.542821D-02 -0.171983D-03 - 27 0.351861D-02 -0.582100D-02 0.614768D-02 -0.505537D-02 0.715959D-03 - 28 0.199383D-02 0.525696D-02 -0.641182D-02 0.429474D-04 0.437012D-02 - 29 -0.105311D-02 0.678324D-02 -0.465975D-02 -0.922895D-04 0.528186D-02 - 30 -0.108929D-02 0.376289D-02 -0.559304D-02 0.280550D-03 0.616980D-02 - 31 -0.258154D-02 0.572758D-03 -0.780998D-03 0.539707D-02 -0.675856D-02 - 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- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Red2BG is reusing G-inverse. - Internal Forces: Max 0.000000171 RMS 0.000000043 - Search for a saddle point. - Step number 1 out of a maximum of 2 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Second derivative matrix not updated -- analytic derivatives used. - ITU= 0 - Eigenvalues --- -0.21309 0.00163 0.00740 0.01233 0.01778 - Eigenvalues --- 0.04423 0.04506 0.05167 0.08467 0.09682 - Eigenvalues --- 0.10293 0.12059 0.13442 0.14906 0.16688 - Eigenvalues --- 0.23136 0.30274 0.31663 0.32715 0.33198 - Eigenvalues --- 0.34189 0.35344 0.36039 0.36140 - Eigenvectors required to have negative eigenvalues: - R7 A11 D6 D3 D9 - 1 0.57867 -0.48073 0.25183 0.25170 0.24996 - D7 D1 D4 A9 A7 - 1 -0.20806 -0.20632 -0.20619 0.19768 0.13466 - Angle between quadratic step and forces= 90.00 degrees. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 1.50D-06 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83325 -0.00000 0.00000 -0.00000 -0.00000 2.83325 - R2 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 - R3 2.08072 -0.00000 0.00000 -0.00000 -0.00000 2.08072 - R4 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 - R5 2.82365 -0.00000 0.00000 0.00000 0.00000 2.82365 - R6 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 - R7 2.45319 0.00000 0.00000 -0.00000 -0.00000 2.45319 - R8 2.04518 0.00000 0.00000 0.00000 0.00000 2.04518 - R9 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 - A1 1.94285 -0.00000 0.00000 -0.00000 -0.00000 1.94285 - A2 1.94306 0.00000 0.00000 0.00000 0.00000 1.94306 - A3 1.95332 -0.00000 0.00000 0.00000 0.00000 1.95332 - A4 1.86096 -0.00000 0.00000 -0.00000 -0.00000 1.86096 - A5 1.87902 -0.00000 0.00000 -0.00000 -0.00000 1.87902 - A6 1.88047 -0.00000 0.00000 -0.00000 -0.00000 1.88047 - A7 2.10316 0.00000 0.00000 0.00000 0.00000 2.10316 - A8 2.07704 -0.00000 0.00000 0.00000 0.00000 2.07704 - A9 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 - A10 2.02964 -0.00000 0.00000 -0.00000 -0.00000 2.02964 - A11 0.96178 -0.00000 0.00000 0.00000 0.00000 0.96178 - A12 1.93647 0.00000 0.00000 -0.00000 -0.00000 1.93647 - A13 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 - A14 2.09109 -0.00000 0.00000 0.00000 0.00000 2.09110 - A15 2.07487 0.00000 0.00000 0.00000 0.00000 2.07487 - D1 0.73405 -0.00000 0.00000 -0.00000 -0.00000 0.73405 - D2 -2.82435 -0.00000 0.00000 -0.00000 -0.00000 -2.82435 - D3 -0.38486 0.00000 0.00000 -0.00000 -0.00000 -0.38487 - D4 -1.33977 -0.00000 0.00000 -0.00000 -0.00000 -1.33977 - D5 1.38502 -0.00000 0.00000 -0.00000 -0.00000 1.38502 - D6 -2.45868 0.00000 0.00000 -0.00000 -0.00000 -2.45868 - D7 2.83773 -0.00000 0.00000 -0.00000 -0.00000 2.83773 - D8 -0.72067 -0.00000 0.00000 -0.00000 -0.00000 -0.72067 - D9 1.71882 0.00000 0.00000 -0.00000 -0.00000 1.71882 - D10 -0.10867 0.00000 0.00000 -0.00000 -0.00000 -0.10867 - D11 2.72871 0.00000 0.00000 -0.00000 -0.00000 2.72871 - D12 -2.84429 -0.00000 0.00000 -0.00000 -0.00000 -2.84429 - D13 -0.00692 -0.00000 0.00000 0.00000 0.00000 -0.00692 - D14 1.72591 -0.00000 0.00000 -0.00000 -0.00000 1.72591 - D15 -1.71990 0.00000 0.00000 0.00000 0.00000 -1.71990 - Item Value Threshold Converged? - Maximum Force 0.000000 0.000015 YES - RMS Force 0.000000 0.000010 YES - Maximum Displacement 0.000002 0.000060 YES - RMS Displacement 0.000001 0.000040 YES - Predicted change in Energy=-7.280046D-14 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.4993 -DE/DX = 0.0 ! - ! R2 R(1,5) 1.0953 -DE/DX = 0.0 ! - ! R3 R(1,6) 1.1011 -DE/DX = 0.0 ! - ! R4 R(1,8) 1.0928 -DE/DX = 0.0 ! - ! R5 R(2,3) 1.4942 -DE/DX = 0.0 ! - ! R6 R(2,4) 1.0844 -DE/DX = 0.0 ! - ! R7 R(2,7) 1.2982 -DE/DX = 0.0 ! - ! R8 R(3,9) 1.0823 -DE/DX = 0.0 ! - ! R9 R(3,10) 1.0816 -DE/DX = 0.0 ! - ! A1 A(2,1,5) 111.3168 -DE/DX = 0.0 ! - ! A2 A(2,1,6) 111.3293 -DE/DX = 0.0 ! - ! A3 A(2,1,8) 111.9171 -DE/DX = 0.0 ! - ! A4 A(5,1,6) 106.6252 -DE/DX = 0.0 ! - ! A5 A(5,1,8) 107.6599 -DE/DX = 0.0 ! - ! A6 A(6,1,8) 107.7429 -DE/DX = 0.0 ! - ! A7 A(1,2,3) 120.502 -DE/DX = 0.0 ! - ! A8 A(1,2,4) 119.0057 -DE/DX = 0.0 ! - ! A9 A(1,2,7) 118.3346 -DE/DX = 0.0 ! - ! A10 A(3,2,4) 116.2897 -DE/DX = 0.0 ! - ! A11 A(3,2,7) 55.1061 -DE/DX = 0.0 ! - ! A12 A(4,2,7) 110.9517 -DE/DX = 0.0 ! - ! A13 A(2,3,9) 119.0015 -DE/DX = 0.0 ! - ! A14 A(2,3,10) 119.8109 -DE/DX = 0.0 ! - ! A15 A(9,3,10) 118.8812 -DE/DX = 0.0 ! - ! D1 D(5,1,2,3) 42.0579 -DE/DX = 0.0 ! - ! D2 D(5,1,2,4) -161.8233 -DE/DX = 0.0 ! - ! D3 D(5,1,2,7) -22.0511 -DE/DX = 0.0 ! - ! D4 D(6,1,2,3) -76.7632 -DE/DX = 0.0 ! - ! D5 D(6,1,2,4) 79.3556 -DE/DX = 0.0 ! - ! D6 D(6,1,2,7) -140.8721 -DE/DX = 0.0 ! - ! D7 D(8,1,2,3) 162.5899 -DE/DX = 0.0 ! - ! D8 D(8,1,2,4) -41.2913 -DE/DX = 0.0 ! - ! D9 D(8,1,2,7) 98.4809 -DE/DX = 0.0 ! - ! D10 D(1,2,3,9) -6.2261 -DE/DX = 0.0 ! - ! D11 D(1,2,3,10) 156.3433 -DE/DX = 0.0 ! - ! D12 D(4,2,3,9) -162.9657 -DE/DX = 0.0 ! - ! D13 D(4,2,3,10) -0.3964 -DE/DX = 0.0 ! - ! D14 D(7,2,3,9) 98.8874 -DE/DX = 0.0 ! - ! D15 D(7,2,3,10) -98.5432 -DE/DX = 0.0 ! - -------------------------------------------------------------------------------- - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 10:49:14 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l9999.exe) - - Test job not archived. - 1\1\GINC-TECH-WN036\Freq\UB3LYP\6-311G(2d,d,p)\C3H7(2)\ALONGD\26-Jun-2 - 021\0\\#P Geom=AllCheck Guess=TCheck SCRF=Check Test B3LYP/CBSB7 Freq\ - \TS0\\0,2\C,0.6298621976,-0.2943414311,-0.5650590901\C,-0.0681576257,- - 0.7731925064,0.672413205\C,-0.5790804787,0.2036406642,1.6810858607\H,- - 0.5431753853,-1.7479912736,0.6643395517\H,1.3214501381,0.5247455695,-0 - .3404101144\H,-0.0875539686,0.0930955081,-1.3050300665\H,0.4847981727, - -0.5357765951,1.8226849913\H,1.204219779,-1.091324244,-1.0436728076\H, - -0.3496157898,1.2540363891,1.5573720207\H,-1.3843110394,-0.0805110807, - 2.3449154493\\Version=ES64L-G09RevD.01\State=2-A\HF=-118.4439969\S2=0. - 757906\S2-1=0.\S2A=0.750025\RMSD=3.496e-09\RMSF=2.461e-07\ZeroPoint=0. - 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WERE YE BUT WHYLES WHERE I AM, - THE GENTILES YE WAD NE'ER ENVY 'EM. - IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, - THRO' WINTER'S CAULD OR SIMMER'S HEAT... - THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, - AND FILL AULD AGE WITH GRIPS AN' GRANES... - - BUT HUMAN BODIES ARE SIC FOOLS - FOR A' THEIR COLLEGES AND SCHOOLS, - THAT WHEN NAE REAL ILLS PERPLEX THEM, - THEY MAK ENOW THEMSELVES TO VEX THEM, - AN' AYE THE LESS THEY HAE TO STURT THEM, - IN LIKE PROPORTION LESS WILL HURT THEM.... - - (ROBERT BURNS 'THE TWA DOGS') - Leave Link 9999 at Sat Jun 26 10:49:14 2021, MaxMem= 3355443200 cpu: 0.1 - Job cpu time: 0 days 0 hours 6 minutes 8.0 seconds. - File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 4 Scr= 1 - Normal termination of Gaussian 09 at Sat Jun 26 10:49:14 2021. - (Enter /Local/ce_dana/g09/l1.exe) - Link1: Proceeding to internal job step number 3. - ---------------------------------------------------------------- - #P Geom=AllCheck Guess=TCheck SCRF=Check Test CCSD(T)/6-31+G(d') - ---------------------------------------------------------------- - 1/5=1,6=100,7=10,8=5,11=1,29=7,38=1,40=1/1; - 2/12=2,40=1/2; - 3/5=11,6=6,7=11,11=9,14=-4,16=1,25=1,30=1,70=2,75=-5,116=-2/1,2,3; - 4/5=101/1; - 5/5=2,8=3,13=1,32=2,87=12/2,8; - 8/6=4,9=120000,10=1,87=12/1,4; - 9/5=7,14=2,87=12/13; - 6/7=2,8=2,9=2,10=2/1; - 99/5=1,9=1/99; - Leave Link 1 at Sat Jun 26 10:49:14 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l101.exe) - Structure from the checkpoint file: "check.chk" - --- - TS0 - --- - Charge = 0 Multiplicity = 2 - Redundant internal coordinates found in file. - C,0,0.6298621976,-0.2943414311,-0.5650590901 - C,0,-0.0681576257,-0.7731925064,0.672413205 - C,0,-0.5790804787,0.2036406642,1.6810858607 - H,0,-0.5431753853,-1.7479912736,0.6643395517 - H,0,1.3214501381,0.5247455695,-0.3404101144 - H,0,-0.0875539686,0.0930955081,-1.3050300665 - H,0,0.4847981727,-0.5357765951,1.8226849913 - H,0,1.204219779,-1.091324244,-1.0436728076 - H,0,-0.3496157898,1.2540363891,1.5573720207 - H,0,-1.3843110394,-0.0805110807,2.3449154493 - Recover connectivity data from disk. - NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 12 12 12 1 1 1 1 1 1 1 - AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 0 1 1 1 1 1 1 1 - AtZEff= -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Sat Jun 26 10:49:15 2021, MaxMem= 3355443200 cpu: 0.7 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.629862 -0.294341 -0.565059 - 2 6 0 -0.068158 -0.773193 0.672413 - 3 6 0 -0.579080 0.203641 1.681086 - 4 1 0 -0.543175 -1.747991 0.664340 - 5 1 0 1.321450 0.524746 -0.340410 - 6 1 0 -0.087554 0.093096 -1.305030 - 7 1 0 0.484798 -0.535777 1.822685 - 8 1 0 1.204220 -1.091324 -1.043673 - 9 1 0 -0.349616 1.254036 1.557372 - 10 1 0 -1.384311 -0.080511 2.344915 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.499289 0.000000 - 3 C 2.598980 1.494211 0.000000 - 4 H 2.236188 1.084408 2.200893 0.000000 - 5 H 1.095292 2.154406 2.793129 3.106716 0.000000 - 6 H 1.101068 2.158961 3.028317 2.734156 1.761280 - 7 H 2.404300 1.298172 1.303313 1.966713 2.550230 - 8 H 1.092767 2.159885 3.504483 2.530199 1.766353 - 9 H 2.803848 2.229804 1.082262 3.138016 2.631711 - 10 H 3.545500 2.238154 1.081577 2.512436 3.859851 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 3.241245 0.000000 - 8 H 1.771959 3.007026 0.000000 - 9 H 3.099969 1.992503 3.831521 0.000000 - 10 H 3.877347 1.993379 4.382324 1.863286 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 4.58D-15 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -1.279906 -0.191149 -0.024558 - 2 6 0 0.040636 0.517073 0.025027 - 3 6 0 1.318249 -0.255157 -0.038482 - 4 1 0 0.091811 1.556222 -0.280735 - 5 1 0 -1.269506 -1.096592 0.591664 - 6 1 0 -1.524901 -0.510401 -1.049451 - 7 1 0 0.823138 0.291596 1.036019 - 8 1 0 -2.096169 0.442456 0.330967 - 9 1 0 1.279320 -1.336526 -0.018108 - 10 1 0 2.222434 0.228642 -0.382279 - --------------------------------------------------------------------- - Rotational constants (GHZ): 37.7591541 8.5433970 7.5746627 - Leave Link 202 at Sat Jun 26 10:49:15 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-31+(d') (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 71 symmetry adapted cartesian basis functions of A symmetry. - There are 71 symmetry adapted basis functions of A symmetry. - 71 basis functions, 124 primitive gaussians, 71 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 76.0979965896 Hartrees. - IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 10:49:15 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 71 RedAO= T EigKep= 2.37D-04 NBF= 71 - NBsUse= 71 1.00D-06 EigRej= -1.00D+00 NBFU= 71 - Leave Link 302 at Sat Jun 26 10:49:15 2021, MaxMem= 3355443200 cpu: 0.9 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 10:49:15 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 - Leave Link 401 at Sat Jun 26 10:49:15 2021, MaxMem= 3355443200 cpu: 0.3 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=7413044. - IVT= 22321 IEndB= 22321 NGot= 3355443200 MDV= 3348885188 - LenX= 3348885188 LenY= 3348879706 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 2556 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -117.530551092304 - DIIS: error= 1.09D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -117.530551092304 IErMin= 1 ErrMin= 1.09D-02 - ErrMax= 1.09D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-02 BMatP= 7.71D-02 - IDIUse=3 WtCom= 8.91D-01 WtEn= 1.09D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.393 Goal= None Shift= 0.000 - Gap= 0.568 Goal= None Shift= 0.000 - GapD= 0.393 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. - Damping current iteration by 5.00D-01 - RMSDP=1.39D-02 MaxDP=4.12D-01 OVMax= 4.22D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -117.537191190446 Delta-E= -0.006640098142 Rises=F Damp=T - DIIS: error= 6.14D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -117.537191190446 IErMin= 2 ErrMin= 6.14D-03 - ErrMax= 6.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-02 BMatP= 7.71D-02 - IDIUse=3 WtCom= 9.39D-01 WtEn= 6.14D-02 - Coeff-Com: -0.114D+01 0.214D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.107D+01 0.207D+01 - Gap= 0.344 Goal= None Shift= 0.000 - Gap= 0.504 Goal= None Shift= 0.000 - RMSDP=1.10D-02 MaxDP=3.74D-01 DE=-6.64D-03 OVMax= 1.58D-02 - - Cycle 3 Pass 1 IDiag 1: - E= -117.546034191867 Delta-E= -0.008843001421 Rises=F Damp=F - DIIS: error= 1.51D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -117.546034191867 IErMin= 3 ErrMin= 1.51D-03 - ErrMax= 1.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-04 BMatP= 2.41D-02 - IDIUse=3 WtCom= 9.85D-01 WtEn= 1.51D-02 - Coeff-Com: -0.207D+00 0.331D+00 0.876D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.204D+00 0.326D+00 0.878D+00 - Gap= 0.340 Goal= None Shift= 0.000 - Gap= 0.499 Goal= None Shift= 0.000 - RMSDP=1.43D-03 MaxDP=5.67D-02 DE=-8.84D-03 OVMax= 7.72D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -117.546353771138 Delta-E= -0.000319579271 Rises=F Damp=F - DIIS: error= 7.09D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -117.546353771138 IErMin= 4 ErrMin= 7.09D-04 - ErrMax= 7.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-04 BMatP= 6.00D-04 - IDIUse=3 WtCom= 9.93D-01 WtEn= 7.09D-03 - Coeff-Com: 0.258D+00-0.463D+00-0.341D+00 0.155D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.257D+00-0.460D+00-0.339D+00 0.154D+01 - Gap= 0.342 Goal= None Shift= 0.000 - Gap= 0.500 Goal= None Shift= 0.000 - RMSDP=4.06D-04 MaxDP=8.96D-03 DE=-3.20D-04 OVMax= 8.54D-03 - - Cycle 5 Pass 1 IDiag 1: - E= -117.546503527447 Delta-E= -0.000149756309 Rises=F Damp=F - DIIS: error= 2.71D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -117.546503527447 IErMin= 5 ErrMin= 2.71D-04 - ErrMax= 2.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-05 BMatP= 1.44D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.71D-03 - Coeff-Com: -0.427D-01 0.829D-01-0.364D-01-0.441D+00 0.144D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.426D-01 0.827D-01-0.363D-01-0.440D+00 0.144D+01 - Gap= 0.343 Goal= None Shift= 0.000 - Gap= 0.501 Goal= None Shift= 0.000 - RMSDP=6.98D-04 MaxDP=2.70D-02 DE=-1.50D-04 OVMax= 4.15D-03 - - Cycle 6 Pass 1 IDiag 1: - E= -117.546529816959 Delta-E= -0.000026289512 Rises=F Damp=F - DIIS: error= 8.76D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -117.546529816959 IErMin= 6 ErrMin= 8.76D-05 - ErrMax= 8.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-06 BMatP= 2.21D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.557D-01 0.101D+00 0.516D-01-0.348D+00 0.183D+00 0.107D+01 - Coeff: -0.557D-01 0.101D+00 0.516D-01-0.348D+00 0.183D+00 0.107D+01 - Gap= 0.344 Goal= None Shift= 0.000 - Gap= 0.500 Goal= None Shift= 0.000 - RMSDP=4.35D-04 MaxDP=1.68D-02 DE=-2.63D-05 OVMax= 1.54D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -117.546533720530 Delta-E= -0.000003903571 Rises=F Damp=F - DIIS: error= 3.22D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -117.546533720530 IErMin= 7 ErrMin= 3.22D-05 - ErrMax= 3.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-07 BMatP= 3.58D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.135D-01-0.252D-01-0.980D-02 0.116D+00-0.209D+00-0.185D+00 - Coeff-Com: 0.130D+01 - Coeff: 0.135D-01-0.252D-01-0.980D-02 0.116D+00-0.209D+00-0.185D+00 - Coeff: 0.130D+01 - Gap= 0.344 Goal= None Shift= 0.000 - Gap= 0.500 Goal= None Shift= 0.000 - RMSDP=1.85D-04 MaxDP=7.19D-03 DE=-3.90D-06 OVMax= 7.78D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -117.546534248190 Delta-E= -0.000000527660 Rises=F Damp=F - DIIS: error= 1.05D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -117.546534248190 IErMin= 8 ErrMin= 1.05D-05 - ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D-08 BMatP= 4.39D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.559D-02-0.101D-01-0.734D-02 0.318D-01 0.101D-01-0.123D+00 - Coeff-Com: -0.232D+00 0.132D+01 - Coeff: 0.559D-02-0.101D-01-0.734D-02 0.318D-01 0.101D-01-0.123D+00 - Coeff: -0.232D+00 0.132D+01 - Gap= 0.344 Goal= None Shift= 0.000 - Gap= 0.500 Goal= None Shift= 0.000 - RMSDP=4.16D-05 MaxDP=1.59D-03 DE=-5.28D-07 OVMax= 2.76D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -117.546534312625 Delta-E= -0.000000064435 Rises=F Damp=F - DIIS: error= 3.93D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -117.546534312625 IErMin= 9 ErrMin= 3.93D-06 - ErrMax= 3.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.56D-09 BMatP= 6.14D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.246D-02 0.453D-02 0.225D-02-0.191D-01 0.227D-01 0.480D-01 - Coeff-Com: -0.116D+00-0.203D+00 0.126D+01 - Coeff: -0.246D-02 0.453D-02 0.225D-02-0.191D-01 0.227D-01 0.480D-01 - Coeff: -0.116D+00-0.203D+00 0.126D+01 - Gap= 0.344 Goal= None Shift= 0.000 - Gap= 0.500 Goal= None Shift= 0.000 - RMSDP=4.20D-06 MaxDP=1.63D-04 DE=-6.44D-08 OVMax= 4.60D-05 - - Cycle 10 Pass 1 IDiag 1: - E= -117.546534319065 Delta-E= -0.000000006440 Rises=F Damp=F - DIIS: error= 1.61D-06 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -117.546534319065 IErMin=10 ErrMin= 1.61D-06 - ErrMax= 1.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-09 BMatP= 7.56D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.634D-03 0.114D-02 0.998D-03-0.346D-02-0.281D-02 0.163D-01 - Coeff-Com: 0.347D-01-0.188D+00-0.226D-01 0.116D+01 - Coeff: -0.634D-03 0.114D-02 0.998D-03-0.346D-02-0.281D-02 0.163D-01 - Coeff: 0.347D-01-0.188D+00-0.226D-01 0.116D+01 - Gap= 0.344 Goal= None Shift= 0.000 - Gap= 0.500 Goal= None Shift= 0.000 - RMSDP=3.18D-06 MaxDP=1.32D-04 DE=-6.44D-09 OVMax= 1.79D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -117.546534320261 Delta-E= -0.000000001196 Rises=F Damp=F - DIIS: error= 6.96D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -117.546534320261 IErMin=11 ErrMin= 6.96D-07 - ErrMax= 6.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-10 BMatP= 1.36D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.709D-03-0.130D-02-0.717D-03 0.515D-02-0.451D-02-0.144D-01 - Coeff-Com: 0.167D-01 0.940D-01-0.265D+00-0.292D+00 0.146D+01 - Coeff: 0.709D-03-0.130D-02-0.717D-03 0.515D-02-0.451D-02-0.144D-01 - Coeff: 0.167D-01 0.940D-01-0.265D+00-0.292D+00 0.146D+01 - Gap= 0.344 Goal= None Shift= 0.000 - Gap= 0.500 Goal= None Shift= 0.000 - RMSDP=1.68D-06 MaxDP=6.57D-05 DE=-1.20D-09 OVMax= 1.08D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -117.546534320574 Delta-E= -0.000000000313 Rises=F Damp=F - DIIS: error= 3.52D-07 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -117.546534320574 IErMin=12 ErrMin= 3.52D-07 - ErrMax= 3.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-11 BMatP= 2.78D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.936D-04 0.174D-03 0.485D-04-0.840D-03 0.156D-02 0.144D-02 - Coeff-Com: -0.104D-01 0.471D-02 0.743D-01-0.970D-01-0.411D+00 0.144D+01 - Coeff: -0.936D-04 0.174D-03 0.485D-04-0.840D-03 0.156D-02 0.144D-02 - Coeff: -0.104D-01 0.471D-02 0.743D-01-0.970D-01-0.411D+00 0.144D+01 - Gap= 0.344 Goal= None Shift= 0.000 - Gap= 0.500 Goal= None Shift= 0.000 - RMSDP=2.82D-07 MaxDP=5.21D-06 DE=-3.13D-10 OVMax= 4.74D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -117.546534320614 Delta-E= -0.000000000041 Rises=F Damp=F - DIIS: error= 1.18D-07 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -117.546534320614 IErMin=13 ErrMin= 1.18D-07 - ErrMax= 1.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-12 BMatP= 3.31D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.396D-04 0.721D-04 0.547D-04-0.252D-03-0.842D-05 0.968D-03 - Coeff-Com: 0.165D-02-0.112D-01 0.345D-02 0.602D-01-0.224D-01-0.458D+00 - Coeff-Com: 0.143D+01 - Coeff: -0.396D-04 0.721D-04 0.547D-04-0.252D-03-0.842D-05 0.968D-03 - Coeff: 0.165D-02-0.112D-01 0.345D-02 0.602D-01-0.224D-01-0.458D+00 - Coeff: 0.143D+01 - Gap= 0.344 Goal= None Shift= 0.000 - Gap= 0.500 Goal= None Shift= 0.000 - RMSDP=1.47D-07 MaxDP=4.61D-06 DE=-4.06D-11 OVMax= 2.20D-06 - - Cycle 14 Pass 1 IDiag 1: - E= -117.546534320621 Delta-E= -0.000000000007 Rises=F Damp=F - DIIS: error= 4.13D-08 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -117.546534320621 IErMin=14 ErrMin= 4.13D-08 - ErrMax= 4.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-13 BMatP= 4.05D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.339D-04-0.624D-04-0.319D-04 0.256D-03-0.263D-03-0.716D-03 - Coeff-Com: 0.124D-02 0.375D-02-0.146D-01-0.781D-02 0.846D-01-0.711D-01 - Coeff-Com: -0.554D+00 0.156D+01 - Coeff: 0.339D-04-0.624D-04-0.319D-04 0.256D-03-0.263D-03-0.716D-03 - Coeff: 0.124D-02 0.375D-02-0.146D-01-0.781D-02 0.846D-01-0.711D-01 - Coeff: -0.554D+00 0.156D+01 - Gap= 0.344 Goal= None Shift= 0.000 - Gap= 0.500 Goal= None Shift= 0.000 - RMSDP=7.91D-08 MaxDP=2.71D-06 DE=-6.82D-12 OVMax= 1.42D-06 - - Cycle 15 Pass 1 IDiag 1: - E= -117.546534320623 Delta-E= -0.000000000002 Rises=F Damp=F - DIIS: error= 2.43D-08 at cycle 15 NSaved= 15. - NSaved=15 IEnMin=15 EnMin= -117.546534320623 IErMin=15 ErrMin= 2.43D-08 - ErrMax= 2.43D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-13 BMatP= 8.90D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.533D-05 0.996D-05 0.404D-06-0.502D-04 0.122D-03 0.448D-04 - Coeff-Com: -0.867D-03 0.116D-02 0.484D-02-0.113D-01-0.267D-01 0.127D+00 - Coeff-Com: -0.854D-01-0.658D+00 0.165D+01 - Coeff: -0.533D-05 0.996D-05 0.404D-06-0.502D-04 0.122D-03 0.448D-04 - Coeff: -0.867D-03 0.116D-02 0.484D-02-0.113D-01-0.267D-01 0.127D+00 - Coeff: -0.854D-01-0.658D+00 0.165D+01 - Gap= 0.344 Goal= None Shift= 0.000 - Gap= 0.500 Goal= None Shift= 0.000 - RMSDP=4.08D-08 MaxDP=1.48D-06 DE=-1.79D-12 OVMax= 8.37D-07 - - Cycle 16 Pass 1 IDiag 1: - E= -117.546534320623 Delta-E= -0.000000000000 Rises=F Damp=F - DIIS: error= 8.91D-09 at cycle 16 NSaved= 16. - NSaved=16 IEnMin=16 EnMin= -117.546534320623 IErMin=16 ErrMin= 8.91D-09 - ErrMax= 8.91D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-14 BMatP= 1.71D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-7.27D-15 - Inversion failed. Reducing to 15 matrices. - Coeff-Com: -0.627D-07 0.244D-05 0.519D-05-0.422D-04 0.305D-04 0.392D-03 - Coeff-Com: -0.103D-02-0.146D-02 0.747D-02 0.757D-02-0.705D-01 0.118D+00 - Coeff-Com: 0.225D+00-0.101D+01 0.173D+01 - Coeff: -0.627D-07 0.244D-05 0.519D-05-0.422D-04 0.305D-04 0.392D-03 - Coeff: -0.103D-02-0.146D-02 0.747D-02 0.757D-02-0.705D-01 0.118D+00 - Coeff: 0.225D+00-0.101D+01 0.173D+01 - Gap= 0.344 Goal= None Shift= 0.000 - Gap= 0.500 Goal= None Shift= 0.000 - RMSDP=9.92D-09 MaxDP=2.16D-07 DE=-3.69D-13 OVMax= 2.63D-07 - - SCF Done: E(UHF) = -117.546534321 A.U. after 16 cycles - NFock= 16 Conv=0.99D-08 -V/T= 2.0019 - = 0.0000 = 0.0000 = 0.5000 = 0.7947 S= 0.5221 - = 0.00000000000 - KE= 1.173245904321D+02 PE=-4.248287025559D+02 EE= 1.138595812136D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7947, after 0.7506 - Leave Link 502 at Sat Jun 26 10:49:16 2021, MaxMem= 3355443200 cpu: 3.2 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 10:49:16 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l801.exe) - Windowed orbitals will be sorted by symmetry type. - ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 - ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - Largest valence mixing into a core orbital is 1.77D-04 - Largest core mixing into a valence orbital is 2.93D-05 - Largest valence mixing into a core orbital is 1.96D-04 - Largest core mixing into a valence orbital is 3.83D-05 - Range of M.O.s used for correlation: 4 71 - NBasis= 71 NAE= 13 NBE= 12 NFC= 3 NFV= 0 - NROrb= 68 NOA= 10 NOB= 9 NVA= 58 NVB= 59 - - **** Warning!!: The largest alpha MO coefficient is 0.33133711D+02 - - - **** Warning!!: The largest beta MO coefficient is 0.33419714D+02 - - Leave Link 801 at Sat Jun 26 10:49:16 2021, MaxMem= 3355443200 cpu: 0.8 - (Enter /Local/ce_dana/g09/l804.exe) - Open-shell transformation, MDV= 3355443200 ITran=4 ISComp=1. - Semi-Direct transformation. - ModeAB= 2 MOrb= 10 LenV= 3355071571 - LASXX= 1396660 LTotXX= 1396660 LenRXX= 1396660 - LTotAB= 1489710 MaxLAS= 1738080 LenRXY= 1738080 - NonZer= 2793320 LenScr= 4884992 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 8019732 - MaxDsk= -1 SrtSym= F ITran= 4 - DoSDTr: NPSUse= 10 - JobTyp=1 Pass 1: I= 1 to 10. - (rs|ai) integrals will be sorted in core. - Complete sort for first half transformation. - First half transformation complete. - Begin second half transformation for I= 10. - Begin second half transformation for I= 10. - Complete sort for second half transformation. - Second half transformation complete. - ModeAB= 2 MOrb= 9 LenV= 3355071571 - LASXX= 1271880 LTotXX= 1271880 LenRXX= 1564272 - LTotAB= 985536 MaxLAS= 1564272 LenRXY= 985536 - NonZer= 2543760 LenScr= 4577280 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 7127088 - MaxDsk= -1 SrtSym= F ITran= 4 - DoSDTr: NPSUse= 10 - JobTyp=2 Pass 1: I= 1 to 9. - (rs|ai) integrals will be sorted in core. - Complete sort for first half transformation. - First half transformation complete. - Complete sort for second half transformation. - Second half transformation complete. - SymMOI: orbitals are not symmetric. - Spin components of T(2) and E(2): - alpha-alpha T2 = 0.1917995601D-01 E2= -0.5301582793D-01 - alpha-beta T2 = 0.1049308664D+00 E2= -0.2996757785D+00 - beta-beta T2 = 0.1507843245D-01 E2= -0.4109263390D-01 - ANorm= 0.1067328091D+01 - E2 = -0.3937842404D+00 EUMP2 = -0.11794031856099D+03 - (S**2,0)= 0.79470D+00 (S**2,1)= 0.77075D+00 - E(PUHF)= -0.11755332703D+03 E(PMP2)= -0.11794530553D+03 - Leave Link 804 at Sat Jun 26 10:49:19 2021, MaxMem= 3355443200 cpu: 7.3 - (Enter /Local/ce_dana/g09/l913.exe) - CIDS: MDV= 3355443200. - Frozen-core window: NFC= 3 NFV= 0. - IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 - Using original routines for 1st iteration, S=T. - Using DD4UQ or CC4UQ for 2nd and later iterations. - Keep R2 and R3 ints in memory in canonical form, NReq=7357041. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 2556 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - CCSD(T) - ======= - Iterations= 50 Convergence= 0.100D-06 - Iteration Nr. 1 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - E(PMP3)= -0.11797781257D+03 - MP4(R+Q)= 0.68877055D-02 - Maximum subspace dimension= 5 - Norm of the A-vectors is 6.6216720D-01 conv= 1.00D-05. - RLE energy= -0.4232550471 - E3= -0.34384495D-01 EUMP3= -0.11797470306D+03 - E4(DQ)= -0.36957162D-02 UMP4(DQ)= -0.11797839877D+03 - E4(SDQ)= -0.74847090D-02 UMP4(SDQ)= -0.11798218776D+03 - VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: - DE(Corr)= -0.42120304 E(Corr)= -117.96773736 - NORM(A)= 0.10801267D+01 - Iteration Nr. 2 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 2.2576992D-01 conv= 1.00D-05. - RLE energy= -0.4366874269 - DE(Corr)= -0.43333199 E(CORR)= -117.97986632 Delta=-1.21D-02 - NORM(A)= 0.10877134D+01 - Iteration Nr. 3 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 6.5950349D-02 conv= 1.00D-05. - RLE energy= -0.4376781238 - DE(Corr)= -0.43660259 E(CORR)= -117.98313691 Delta=-3.27D-03 - NORM(A)= 0.10898692D+01 - Iteration Nr. 4 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 2.3481292D-02 conv= 1.00D-05. - RLE energy= -0.4379788177 - DE(Corr)= -0.43777875 E(CORR)= -117.98431307 Delta=-1.18D-03 - NORM(A)= 0.10906299D+01 - Iteration Nr. 5 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 9.5813407D-03 conv= 1.00D-05. - RLE energy= -0.4379877002 - DE(Corr)= -0.43795655 E(CORR)= -117.98449088 Delta=-1.78D-04 - NORM(A)= 0.10907942D+01 - Iteration Nr. 6 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 3.3476502D-03 conv= 1.00D-05. - RLE energy= -0.4379598326 - DE(Corr)= -0.43797584 E(CORR)= -117.98451016 Delta=-1.93D-05 - NORM(A)= 0.10908052D+01 - Iteration Nr. 7 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 1.1998357D-03 conv= 1.00D-05. - RLE energy= -0.4379781484 - DE(Corr)= -0.43797433 E(CORR)= -117.98450865 Delta= 1.51D-06 - NORM(A)= 0.10908164D+01 - Iteration Nr. 8 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 4.5636684D-04 conv= 1.00D-05. - RLE energy= -0.4379740069 - DE(Corr)= -0.43797470 E(CORR)= -117.98450902 Delta=-3.68D-07 - NORM(A)= 0.10908160D+01 - Iteration Nr. 9 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 2.0210738D-04 conv= 1.00D-05. - RLE energy= -0.4379755306 - DE(Corr)= -0.43797523 E(CORR)= -117.98450955 Delta=-5.29D-07 - NORM(A)= 0.10908169D+01 - Iteration Nr. 10 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 1.0432580D-04 conv= 1.00D-05. - RLE energy= -0.4379754815 - DE(Corr)= -0.43797531 E(CORR)= -117.98450963 Delta=-8.49D-08 - NORM(A)= 0.10908172D+01 - Iteration Nr. 11 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 5.9969791D-05 conv= 1.00D-05. - RLE energy= -0.4379755466 - DE(Corr)= -0.43797551 E(CORR)= -117.98450983 Delta=-1.99D-07 - NORM(A)= 0.10908174D+01 - Iteration Nr. 12 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 3.0657375D-05 conv= 1.00D-05. - RLE energy= -0.4379755892 - DE(Corr)= -0.43797555 E(CORR)= -117.98450987 Delta=-3.70D-08 - NORM(A)= 0.10908176D+01 - Iteration Nr. 13 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 1.6125352D-05 conv= 1.00D-05. - RLE energy= -0.4379755777 - DE(Corr)= -0.43797558 E(CORR)= -117.98450990 Delta=-3.15D-08 - NORM(A)= 0.10908177D+01 - Iteration Nr. 14 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 7.8017520D-06 conv= 1.00D-05. - RLE energy= -0.4379755982 - DE(Corr)= -0.43797559 E(CORR)= -117.98450991 Delta=-1.20D-08 - NORM(A)= 0.10908178D+01 - CI/CC converged in 14 iterations to DelEn=-1.20D-08 Conv= 1.00D-07 ErrA1= 7.80D-06 Conv= 1.00D-05 - Largest amplitude= 1.89D-02 - Time for triples= 68.67 seconds. - T4(CCSD)= -0.13526953D-01 - T5(CCSD)= 0.58943764D-03 - CCSD(T)= -0.11799744743D+03 - - S**2, projected HF & approx projected MPn energies after annihilation of - unwanted spin states (see manual for definitions): - - spins (S**2,0) (S**2,1) PUHF PMP2 PMP3 PMP4 - annihilated - s+1 0.74964 0.75010 -117.553327 -117.945306 -117.977813 - s+1,s+2 0.75000 0.75000 -117.553273 -117.945259 -117.977773 - s+1 to s+3 0.75000 0.75000 -117.553273 -117.945259 -117.977773 - s+1 to s+4 0.75000 0.75000 -117.553273 -117.945259 -117.977773 - s+1 to s+5 0.75000 0.75000 -117.553273 - s+1 to s+6 0.75000 0.75000 -117.553273 - - Discarding MO integrals. - Leave Link 913 at Sat Jun 26 10:50:38 2021, MaxMem= 3355443200 cpu: 189.9 - (Enter /Local/ce_dana/g09/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -11.24510 -11.23688 -11.22483 -1.09216 -0.94760 - Alpha occ. eigenvalues -- -0.79104 -0.65128 -0.61228 -0.57606 -0.53855 - Alpha occ. eigenvalues -- -0.50954 -0.46560 -0.25596 - Alpha virt. eigenvalues -- 0.08792 0.09319 0.10098 0.11915 0.13125 - Alpha virt. eigenvalues -- 0.13926 0.14870 0.16440 0.16799 0.18307 - Alpha virt. eigenvalues -- 0.20498 0.22862 0.31904 0.34533 0.35873 - Alpha virt. eigenvalues -- 0.37584 0.40209 0.41857 0.45307 0.47526 - Alpha virt. eigenvalues -- 0.50150 0.79821 0.82011 0.84949 0.87990 - Alpha virt. eigenvalues -- 0.91639 0.92090 0.94559 0.98454 1.06449 - Alpha virt. eigenvalues -- 1.10053 1.15264 1.17737 1.18705 1.20767 - Alpha virt. eigenvalues -- 1.24714 1.27231 1.32604 1.36699 1.39845 - Alpha virt. eigenvalues -- 1.48309 1.62950 1.75670 1.84131 1.92353 - Alpha virt. eigenvalues -- 2.05459 2.06398 2.15043 2.28517 2.32672 - Alpha virt. eigenvalues -- 2.37564 2.45745 2.48417 2.57037 2.73249 - Alpha virt. eigenvalues -- 3.57186 3.60612 3.78171 - Beta occ. eigenvalues -- -11.22997 -11.22640 -11.22249 -1.05468 -0.92982 - Beta occ. eigenvalues -- -0.74675 -0.63231 -0.59051 -0.56083 -0.53032 - Beta occ. eigenvalues -- -0.50239 -0.41158 - Beta virt. eigenvalues -- 0.08880 0.09493 0.10264 0.10853 0.12687 - Beta virt. eigenvalues -- 0.13410 0.13986 0.15290 0.16805 0.18315 - Beta virt. eigenvalues -- 0.20659 0.21963 0.24815 0.32926 0.35447 - Beta virt. eigenvalues -- 0.36275 0.38117 0.42401 0.43957 0.45646 - Beta virt. eigenvalues -- 0.49200 0.51238 0.80238 0.82469 0.86540 - Beta virt. eigenvalues -- 0.89992 0.93877 0.95182 0.98049 1.01104 - Beta virt. eigenvalues -- 1.08807 1.11274 1.16332 1.18449 1.19547 - Beta virt. eigenvalues -- 1.21372 1.26315 1.29356 1.34248 1.37458 - Beta virt. eigenvalues -- 1.42438 1.50226 1.65232 1.76951 1.84925 - Beta virt. eigenvalues -- 1.96077 2.06974 2.09108 2.17990 2.29877 - Beta virt. eigenvalues -- 2.33536 2.38420 2.47142 2.49845 2.57759 - Beta virt. eigenvalues -- 2.74151 3.58884 3.61675 3.78847 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 C 5.375044 0.054332 -0.005729 0.013588 0.433349 0.397647 - 2 C 0.054332 6.930367 -0.979264 0.299958 -0.105240 0.001811 - 3 C -0.005729 -0.979264 6.796330 0.013868 0.030088 -0.043433 - 4 H 0.013588 0.299958 0.013868 0.451661 0.002699 -0.000984 - 5 H 0.433349 -0.105240 0.030088 0.002699 0.494449 -0.030565 - 6 H 0.397647 0.001811 -0.043433 -0.000984 -0.030565 0.495401 - 7 H -0.017131 0.137776 0.105206 -0.002919 -0.001286 0.001938 - 8 H 0.404155 -0.062456 0.021555 -0.002494 -0.022444 -0.028728 - 9 H 0.015707 -0.006568 0.339838 0.001580 -0.000019 0.000772 - 10 H 0.009833 0.007481 0.336264 -0.002387 -0.000026 -0.000020 - 7 8 9 10 - 1 C -0.017131 0.404155 0.015707 0.009833 - 2 C 0.137776 -0.062456 -0.006568 0.007481 - 3 C 0.105206 0.021555 0.339838 0.336264 - 4 H -0.002919 -0.002494 0.001580 -0.002387 - 5 H -0.001286 -0.022444 -0.000019 -0.000026 - 6 H 0.001938 -0.028728 0.000772 -0.000020 - 7 H 0.505527 -0.002218 -0.003381 -0.002750 - 8 H -0.002218 0.488671 -0.000077 -0.000054 - 9 H -0.003381 -0.000077 0.434732 -0.012484 - 10 H -0.002750 -0.000054 -0.012484 0.434247 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 C -0.040836 -0.156749 0.098183 -0.000933 0.010647 -0.000667 - 2 C -0.156749 2.355469 -1.524670 -0.056089 -0.043261 0.020620 - 3 C 0.098183 -1.524670 2.205800 0.043700 0.030861 -0.022142 - 4 H -0.000933 -0.056089 0.043700 -0.031976 0.000425 -0.001557 - 5 H 0.010647 -0.043261 0.030861 0.000425 0.021466 -0.007415 - 6 H -0.000667 0.020620 -0.022142 -0.001557 -0.007415 0.058844 - 7 H -0.032381 0.078079 -0.008964 -0.003041 -0.000534 -0.000529 - 8 H 0.016453 -0.024389 0.008009 0.001212 0.001870 -0.002922 - 9 H -0.001678 0.033885 -0.048853 -0.000648 -0.001007 0.000512 - 10 H -0.001856 0.031094 -0.045928 -0.000579 -0.000071 0.000097 - 7 8 9 10 - 1 C -0.032381 0.016453 -0.001678 -0.001856 - 2 C 0.078079 -0.024389 0.033885 0.031094 - 3 C -0.008964 0.008009 -0.048853 -0.045928 - 4 H -0.003041 0.001212 -0.000648 -0.000579 - 5 H -0.000534 0.001870 -0.001007 -0.000071 - 6 H -0.000529 -0.002922 0.000512 0.000097 - 7 H -0.280473 0.001171 -0.000052 -0.000497 - 8 H 0.001171 0.002391 -0.000035 -0.000004 - 9 H -0.000052 -0.000035 -0.038880 0.001887 - 10 H -0.000497 -0.000004 0.001887 -0.034318 - Mulliken charges and spin densities: - 1 2 - 1 C -0.680792 -0.109817 - 2 C -0.278197 0.713989 - 3 C -0.614722 0.735995 - 4 H 0.225430 -0.049485 - 5 H 0.198995 0.012981 - 6 H 0.206160 0.044842 - 7 H 0.279239 -0.247220 - 8 H 0.204091 0.003757 - 9 H 0.229899 -0.054868 - 10 H 0.229896 -0.050175 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 C -0.071546 -0.048236 - 2 C 0.226472 0.417284 - 3 C -0.154927 0.630952 - Electronic spatial extent (au): = 216.4150 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -0.1929 Y= 0.1105 Z= -0.0317 Tot= 0.2246 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -21.8704 YY= -20.7871 ZZ= -22.9061 - XY= 0.4534 XZ= -0.3783 YZ= -0.5403 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= -0.0159 YY= 1.0674 ZZ= -1.0515 - XY= 0.4534 XZ= -0.3783 YZ= -0.5403 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= -1.5798 YYY= -0.1803 ZZZ= -0.8194 XYY= 0.1266 - XXY= 1.9703 XXZ= -1.9014 XZZ= -1.9282 YZZ= -0.1200 - YYZ= -0.7351 XYZ= 0.0532 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -207.4796 YYYY= -59.1698 ZZZZ= -41.7144 XXXY= 1.8123 - XXXZ= -7.3174 YYYX= -0.6244 YYYZ= -2.8692 ZZZX= 0.3790 - ZZZY= -0.8347 XXYY= -44.5116 XXZZ= -44.4426 YYZZ= -18.6669 - XXYZ= 0.2556 YYXZ= -0.9696 ZZXY= 1.9306 - N-N= 7.609799658963D+01 E-N=-4.248287025936D+02 KE= 1.173245904321D+02 - Leave Link 601 at Sat Jun 26 10:50:38 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l9999.exe) - - Test job not archived. - 1\1\GINC-TECH-WN036\SP\UCCSD(T)-FC\6-31+(d')\C3H7(2)\ALONGD\26-Jun-202 - 1\0\\#P Geom=AllCheck Guess=TCheck SCRF=Check Test CCSD(T)/6-31+G(d')\ - \TS0\\0,2\C,0,0.6298621976,-0.2943414311,-0.5650590901\C,0,-0.06815762 - 57,-0.7731925064,0.672413205\C,0,-0.5790804787,0.2036406642,1.68108586 - 07\H,0,-0.5431753853,-1.7479912736,0.6643395517\H,0,1.3214501381,0.524 - 7455695,-0.3404101144\H,0,-0.0875539686,0.0930955081,-1.3050300665\H,0 - ,0.4847981727,-0.5357765951,1.8226849913\H,0,1.204219779,-1.091324244, - -1.0436728076\H,0,-0.3496157898,1.2540363891,1.5573720207\H,0,-1.38431 - 10394,-0.0805110807,2.3449154493\\Version=ES64L-G09RevD.01\State=2-A\H - F=-117.5465343\MP2=-117.9403186\MP3=-117.9747031\MP4D=-117.9852865\MP4 - DQ=-117.9783988\PUHF=-117.553327\PMP2-0=-117.9453055\PMP3-0=-117.97781 - 26\MP4SDQ=-117.9821878\CCSD=-117.9845099\CCSD(T)=-117.9974474\S2=0.794 - 702\S2-1=0.770746\S2A=0.750597\RMSD=9.922e-09\PG=C01 [X(C3H7)]\\@ - - - IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. - THEN GIVE UP; - THERE'S NO USE BEING A DAMN FOOL ABOUT IT. - - -- W. C. FIELDS - Leave Link 9999 at Sat Jun 26 10:50:38 2021, MaxMem= 3355443200 cpu: 0.1 - Job cpu time: 0 days 0 hours 3 minutes 23.9 seconds. - File lengths (MBytes): RWF= 225 Int= 0 D2E= 0 Chk= 4 Scr= 1 - Normal termination of Gaussian 09 at Sat Jun 26 10:50:38 2021. - (Enter /Local/ce_dana/g09/l1.exe) - Link1: Proceeding to internal job step number 4. - ---------------------------------------------------------- - #P Geom=AllCheck Guess=TCheck SCRF=Check Test MP4SDQ/CBSB4 - ---------------------------------------------------------- - 1/5=1,6=100,7=10,8=5,11=1,29=7,38=1,40=1/1; - 2/12=2,40=1/2; - 3/5=13,11=9,14=-4,16=1,25=1,30=1,70=2,75=-5,116=-2/1,2,3; - 4/5=101/1; - 5/5=2,8=3,13=1,32=2,87=12/2,8; - 8/6=3,9=120000,10=1,87=12/1,4; - 9/5=4,87=12/13; - 6/7=2,8=2,9=2,10=2/1; - 99/5=1,9=1/99; - Leave Link 1 at Sat Jun 26 10:50:38 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l101.exe) - Structure from the checkpoint file: "check.chk" - --- - TS0 - --- - Charge = 0 Multiplicity = 2 - Redundant internal coordinates found in file. - C,0,0.6298621976,-0.2943414311,-0.5650590901 - C,0,-0.0681576257,-0.7731925064,0.672413205 - C,0,-0.5790804787,0.2036406642,1.6810858607 - H,0,-0.5431753853,-1.7479912736,0.6643395517 - H,0,1.3214501381,0.5247455695,-0.3404101144 - H,0,-0.0875539686,0.0930955081,-1.3050300665 - H,0,0.4847981727,-0.5357765951,1.8226849913 - H,0,1.204219779,-1.091324244,-1.0436728076 - H,0,-0.3496157898,1.2540363891,1.5573720207 - H,0,-1.3843110394,-0.0805110807,2.3449154493 - Recover connectivity data from disk. - NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 12 12 12 1 1 1 1 1 1 1 - AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 0 1 1 1 1 1 1 1 - AtZEff= -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Sat Jun 26 10:50:39 2021, MaxMem= 3355443200 cpu: 0.7 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.629862 -0.294341 -0.565059 - 2 6 0 -0.068158 -0.773193 0.672413 - 3 6 0 -0.579080 0.203641 1.681086 - 4 1 0 -0.543175 -1.747991 0.664340 - 5 1 0 1.321450 0.524746 -0.340410 - 6 1 0 -0.087554 0.093096 -1.305030 - 7 1 0 0.484798 -0.535777 1.822685 - 8 1 0 1.204220 -1.091324 -1.043673 - 9 1 0 -0.349616 1.254036 1.557372 - 10 1 0 -1.384311 -0.080511 2.344915 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.499289 0.000000 - 3 C 2.598980 1.494211 0.000000 - 4 H 2.236188 1.084408 2.200893 0.000000 - 5 H 1.095292 2.154406 2.793129 3.106716 0.000000 - 6 H 1.101068 2.158961 3.028317 2.734156 1.761280 - 7 H 2.404300 1.298172 1.303313 1.966713 2.550230 - 8 H 1.092767 2.159885 3.504483 2.530199 1.766353 - 9 H 2.803848 2.229804 1.082262 3.138016 2.631711 - 10 H 3.545500 2.238154 1.081577 2.512436 3.859851 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 3.241245 0.000000 - 8 H 1.771959 3.007026 0.000000 - 9 H 3.099969 1.992503 3.831521 0.000000 - 10 H 3.877347 1.993379 4.382324 1.863286 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.05D-15 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -1.279906 -0.191149 -0.024558 - 2 6 0 0.040636 0.517073 0.025027 - 3 6 0 1.318249 -0.255157 -0.038482 - 4 1 0 0.091811 1.556222 -0.280735 - 5 1 0 -1.269506 -1.096592 0.591664 - 6 1 0 -1.524901 -0.510401 -1.049451 - 7 1 0 0.823138 0.291596 1.036019 - 8 1 0 -2.096169 0.442456 0.330967 - 9 1 0 1.279320 -1.336526 -0.018108 - 10 1 0 2.222434 0.228642 -0.382279 - --------------------------------------------------------------------- - Rotational constants (GHZ): 37.7591541 8.5433970 7.5746627 - Leave Link 202 at Sat Jun 26 10:50:39 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: CBSB4 (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 92 symmetry adapted cartesian basis functions of A symmetry. - There are 92 symmetry adapted basis functions of A symmetry. - 92 basis functions, 145 primitive gaussians, 92 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 76.0979965896 Hartrees. - IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 10:50:39 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 92 RedAO= T EigKep= 2.28D-04 NBF= 92 - NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 - Leave Link 302 at Sat Jun 26 10:50:39 2021, MaxMem= 3355443200 cpu: 1.0 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 10:50:39 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7947 S= 0.5221 - Leave Link 401 at Sat Jun 26 10:50:40 2021, MaxMem= 3355443200 cpu: 0.3 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=19205037. - IVT= 32954 IEndB= 32954 NGot= 3355443200 MDV= 3337104685 - LenX= 3337104685 LenY= 3337095780 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -117.546534320622 - DIIS: error= 9.77D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -117.546534320622 IErMin= 1 ErrMin= 9.77D-03 - ErrMax= 9.77D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.78D-02 BMatP= 6.78D-02 - IDIUse=3 WtCom= 9.02D-01 WtEn= 9.77D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.344 Goal= None Shift= 0.000 - Gap= 0.500 Goal= None Shift= 0.000 - GapD= 0.344 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. - RMSDP=3.84D-03 MaxDP=6.48D-02 OVMax= 1.67D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -117.558635873956 Delta-E= -0.012101553333 Rises=F Damp=F - DIIS: error= 1.17D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -117.558635873956 IErMin= 2 ErrMin= 1.17D-03 - ErrMax= 1.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.95D-04 BMatP= 6.78D-02 - IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02 - Coeff-Com: -0.130D+00 0.113D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.128D+00 0.113D+01 - Gap= 0.343 Goal= None Shift= 0.000 - Gap= 0.497 Goal= None Shift= 0.000 - RMSDP=4.69D-04 MaxDP=9.03D-03 DE=-1.21D-02 OVMax= 3.97D-03 - - Cycle 3 Pass 1 IDiag 1: - E= -117.558847173963 Delta-E= -0.000211300007 Rises=F Damp=F - DIIS: error= 1.31D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -117.558847173963 IErMin= 3 ErrMin= 1.31D-04 - ErrMax= 1.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-06 BMatP= 9.95D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 - Coeff-Com: 0.176D-01-0.173D+00 0.116D+01 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.176D-01-0.173D+00 0.116D+01 - Gap= 0.344 Goal= None Shift= 0.000 - Gap= 0.498 Goal= None Shift= 0.000 - RMSDP=6.16D-05 MaxDP=2.18D-03 DE=-2.11D-04 OVMax= 1.08D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -117.558851267128 Delta-E= -0.000004093165 Rises=F Damp=F - DIIS: error= 4.75D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -117.558851267128 IErMin= 4 ErrMin= 4.75D-05 - ErrMax= 4.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 7.55D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.440D-02-0.394D-01-0.304D-01 0.107D+01 - Coeff: 0.440D-02-0.394D-01-0.304D-01 0.107D+01 - Gap= 0.343 Goal= None Shift= 0.000 - Gap= 0.498 Goal= None Shift= 0.000 - RMSDP=2.81D-05 MaxDP=1.26D-03 DE=-4.09D-06 OVMax= 6.05D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -117.558852133965 Delta-E= -0.000000866837 Rises=F Damp=F - DIIS: error= 2.78D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -117.558852133965 IErMin= 5 ErrMin= 2.78D-05 - ErrMax= 2.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-07 BMatP= 1.20D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.406D-02 0.393D-01-0.217D+00-0.256D+00 0.144D+01 - Coeff: -0.406D-02 0.393D-01-0.217D+00-0.256D+00 0.144D+01 - Gap= 0.343 Goal= None Shift= 0.000 - Gap= 0.498 Goal= None Shift= 0.000 - RMSDP=3.38D-05 MaxDP=1.66D-03 DE=-8.67D-07 OVMax= 5.43D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -117.558852516088 Delta-E= -0.000000382123 Rises=F Damp=F - DIIS: error= 1.19D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -117.558852516088 IErMin= 6 ErrMin= 1.19D-05 - ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-08 BMatP= 3.39D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.447D-03 0.367D-02 0.175D-01-0.143D+00-0.140D+00 0.126D+01 - Coeff: -0.447D-03 0.367D-02 0.175D-01-0.143D+00-0.140D+00 0.126D+01 - Gap= 0.343 Goal= None Shift= 0.000 - Gap= 0.498 Goal= None Shift= 0.000 - RMSDP=2.62D-05 MaxDP=1.37D-03 DE=-3.82D-07 OVMax= 2.18D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -117.558852585036 Delta-E= -0.000000068948 Rises=F Damp=F - DIIS: error= 4.75D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -117.558852585036 IErMin= 7 ErrMin= 4.75D-06 - ErrMax= 4.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 5.68D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.104D-02-0.987D-02 0.462D-01 0.920D-01-0.330D+00-0.180D+00 - Coeff-Com: 0.138D+01 - Coeff: 0.104D-02-0.987D-02 0.462D-01 0.920D-01-0.330D+00-0.180D+00 - Coeff: 0.138D+01 - Gap= 0.343 Goal= None Shift= 0.000 - Gap= 0.498 Goal= None Shift= 0.000 - RMSDP=1.55D-05 MaxDP=8.55D-04 DE=-6.89D-08 OVMax= 1.11D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -117.558852598120 Delta-E= -0.000000013084 Rises=F Damp=F - DIIS: error= 1.58D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -117.558852598120 IErMin= 8 ErrMin= 1.58D-06 - ErrMax= 1.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.81D-10 BMatP= 1.03D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.196D-03 0.191D-02-0.126D-01-0.325D-02 0.843D-01-0.883D-01 - Coeff-Com: -0.312D+00 0.133D+01 - Coeff: -0.196D-03 0.191D-02-0.126D-01-0.325D-02 0.843D-01-0.883D-01 - Coeff: -0.312D+00 0.133D+01 - Gap= 0.343 Goal= None Shift= 0.000 - Gap= 0.498 Goal= None Shift= 0.000 - RMSDP=4.81D-06 MaxDP=2.66D-04 DE=-1.31D-08 OVMax= 2.71D-05 - - Cycle 9 Pass 1 IDiag 1: - E= -117.558852599257 Delta-E= -0.000000001137 Rises=F Damp=F - DIIS: error= 6.40D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -117.558852599257 IErMin= 9 ErrMin= 6.40D-07 - ErrMax= 6.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-10 BMatP= 9.81D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.131D-03 0.123D-02-0.514D-02-0.122D-01 0.356D-01 0.395D-01 - Coeff-Com: -0.164D+00-0.142D+00 0.125D+01 - Coeff: -0.131D-03 0.123D-02-0.514D-02-0.122D-01 0.356D-01 0.395D-01 - Coeff: -0.164D+00-0.142D+00 0.125D+01 - Gap= 0.343 Goal= None Shift= 0.000 - Gap= 0.498 Goal= None Shift= 0.000 - RMSDP=1.09D-06 MaxDP=5.01D-05 DE=-1.14D-09 OVMax= 1.19D-05 - - Cycle 10 Pass 1 IDiag 1: - E= -117.558852599486 Delta-E= -0.000000000229 Rises=F Damp=F - DIIS: error= 3.09D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -117.558852599486 IErMin=10 ErrMin= 3.09D-07 - ErrMax= 3.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-11 BMatP= 1.97D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.649D-04-0.615D-03 0.354D-02 0.184D-02-0.234D-01 0.185D-01 - Coeff-Com: 0.824D-01-0.287D+00-0.120D+00 0.132D+01 - Coeff: 0.649D-04-0.615D-03 0.354D-02 0.184D-02-0.234D-01 0.185D-01 - Coeff: 0.824D-01-0.287D+00-0.120D+00 0.132D+01 - Gap= 0.343 Goal= None Shift= 0.000 - Gap= 0.498 Goal= None Shift= 0.000 - RMSDP=3.01D-07 MaxDP=1.10D-05 DE=-2.29D-10 OVMax= 8.66D-06 - - Cycle 11 Pass 1 IDiag 1: - E= -117.558852599568 Delta-E= -0.000000000081 Rises=F Damp=F - DIIS: error= 1.76D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -117.558852599568 IErMin=11 ErrMin= 1.76D-07 - ErrMax= 1.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-11 BMatP= 5.61D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.245D-04-0.228D-03 0.835D-03 0.285D-02-0.488D-02-0.157D-01 - Coeff-Com: 0.291D-01 0.117D+00-0.367D+00-0.280D+00 0.152D+01 - Coeff: 0.245D-04-0.228D-03 0.835D-03 0.285D-02-0.488D-02-0.157D-01 - Coeff: 0.291D-01 0.117D+00-0.367D+00-0.280D+00 0.152D+01 - Gap= 0.343 Goal= None Shift= 0.000 - Gap= 0.498 Goal= None Shift= 0.000 - RMSDP=4.60D-07 MaxDP=2.85D-05 DE=-8.13D-11 OVMax= 6.09D-06 - - Cycle 12 Pass 1 IDiag 1: - E= -117.558852599593 Delta-E= -0.000000000025 Rises=F Damp=F - DIIS: error= 6.97D-08 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -117.558852599593 IErMin=12 ErrMin= 6.97D-08 - ErrMax= 6.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-12 BMatP= 1.46D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.194D-04 0.183D-03-0.904D-03-0.133D-02 0.599D-02 0.132D-02 - Coeff-Com: -0.239D-01 0.121D-01 0.144D+00-0.143D+00-0.535D+00 0.154D+01 - Coeff: -0.194D-04 0.183D-03-0.904D-03-0.133D-02 0.599D-02 0.132D-02 - Coeff: -0.239D-01 0.121D-01 0.144D+00-0.143D+00-0.535D+00 0.154D+01 - Gap= 0.343 Goal= None Shift= 0.000 - Gap= 0.498 Goal= None Shift= 0.000 - RMSDP=2.16D-07 MaxDP=1.32D-05 DE=-2.52D-11 OVMax= 2.80D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -117.558852599597 Delta-E= -0.000000000004 Rises=F Damp=F - DIIS: error= 3.30D-08 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -117.558852599597 IErMin=13 ErrMin= 3.30D-08 - ErrMax= 3.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-13 BMatP= 2.31D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.110D-05 0.101D-04-0.220D-04-0.150D-03-0.103D-03 0.183D-02 - Coeff-Com: -0.398D-03-0.204D-01 0.378D-01 0.608D-01-0.162D+00-0.217D+00 - Coeff-Com: 0.130D+01 - Coeff: -0.110D-05 0.101D-04-0.220D-04-0.150D-03-0.103D-03 0.183D-02 - Coeff: -0.398D-03-0.204D-01 0.378D-01 0.608D-01-0.162D+00-0.217D+00 - Coeff: 0.130D+01 - Gap= 0.343 Goal= None Shift= 0.000 - Gap= 0.498 Goal= None Shift= 0.000 - RMSDP=3.41D-08 MaxDP=1.56D-06 DE=-4.26D-12 OVMax= 8.80D-07 - - Cycle 14 Pass 1 IDiag 1: - E= -117.558852599597 Delta-E= -0.000000000000 Rises=F Damp=F - DIIS: error= 1.18D-08 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -117.558852599597 IErMin=14 ErrMin= 1.18D-08 - ErrMax= 1.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-14 BMatP= 3.97D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.490D-05-0.464D-04 0.230D-03 0.382D-03-0.160D-02-0.629D-03 - Coeff-Com: 0.672D-02-0.228D-02-0.411D-01 0.349D-01 0.151D+00-0.386D+00 - Coeff-Com: -0.820D-01 0.132D+01 - Coeff: 0.490D-05-0.464D-04 0.230D-03 0.382D-03-0.160D-02-0.629D-03 - Coeff: 0.672D-02-0.228D-02-0.411D-01 0.349D-01 0.151D+00-0.386D+00 - Coeff: -0.820D-01 0.132D+01 - Gap= 0.343 Goal= None Shift= 0.000 - Gap= 0.498 Goal= None Shift= 0.000 - RMSDP=2.52D-08 MaxDP=1.22D-06 DE=-1.71D-13 OVMax= 3.98D-07 - - Cycle 15 Pass 1 IDiag 1: - E= -117.558852599598 Delta-E= -0.000000000001 Rises=F Damp=F - DIIS: error= 4.95D-09 at cycle 15 NSaved= 15. - NSaved=15 IEnMin=15 EnMin= -117.558852599598 IErMin=15 ErrMin= 4.95D-09 - ErrMax= 4.95D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-14 BMatP= 8.63D-14 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.153D-05 0.146D-04-0.781D-04-0.106D-03 0.575D-03-0.912D-04 - Coeff-Com: -0.222D-02 0.387D-02 0.821D-02-0.200D-01-0.302D-01 0.167D+00 - Coeff-Com: -0.152D+00-0.497D+00 0.152D+01 - Coeff: -0.153D-05 0.146D-04-0.781D-04-0.106D-03 0.575D-03-0.912D-04 - Coeff: -0.222D-02 0.387D-02 0.821D-02-0.200D-01-0.302D-01 0.167D+00 - Coeff: -0.152D+00-0.497D+00 0.152D+01 - Gap= 0.343 Goal= None Shift= 0.000 - Gap= 0.498 Goal= None Shift= 0.000 - RMSDP=9.51D-09 MaxDP=5.14D-07 DE=-5.40D-13 OVMax= 1.18D-07 - - SCF Done: E(UHF) = -117.558852600 A.U. after 15 cycles - NFock= 15 Conv=0.95D-08 -V/T= 2.0020 - = 0.0000 = 0.0000 = 0.5000 = 0.7927 S= 0.5211 - = 0.00000000000 - KE= 1.173260550252D+02 PE=-4.248722948960D+02 EE= 1.138893906816D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7927, after 0.7506 - Leave Link 502 at Sat Jun 26 10:50:40 2021, MaxMem= 3355443200 cpu: 4.1 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 10:50:41 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l801.exe) - Windowed orbitals will be sorted by symmetry type. - ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 - ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - Largest valence mixing into a core orbital is 1.78D-04 - Largest core mixing into a valence orbital is 2.98D-05 - Largest valence mixing into a core orbital is 1.97D-04 - Largest core mixing into a valence orbital is 3.87D-05 - Range of M.O.s used for correlation: 4 92 - NBasis= 92 NAE= 13 NBE= 12 NFC= 3 NFV= 0 - NROrb= 89 NOA= 10 NOB= 9 NVA= 79 NVB= 80 - - **** Warning!!: The largest alpha MO coefficient is 0.33161722D+02 - - - **** Warning!!: The largest beta MO coefficient is 0.33618226D+02 - - Leave Link 801 at Sat Jun 26 10:50:41 2021, MaxMem= 3355443200 cpu: 0.9 - (Enter /Local/ce_dana/g09/l804.exe) - Open-shell transformation, MDV= 3355443200 ITran=3 ISComp=1. - Semi-Direct transformation. - ModeAB= 2 MOrb= 10 LenV= 3354982003 - LASXX= 799330 LTotXX= 799330 LenRXX= 799330 - LTotAB= 824625 MaxLAS= 3807420 LenRXY= 3807420 - NonZer= 3913330 LenScr= 6603264 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 11210014 - MaxDsk= -1 SrtSym= F ITran= 3 - DoSDTr: NPSUse= 10 - JobTyp=1 Pass 1: I= 1 to 10. - (rs|ai) integrals will be sorted in core. - Complete sort for first half transformation. - First half transformation complete. - Begin second half transformation for I= 10. - Begin second half transformation for I= 10. - Complete sort for second half transformation. - Second half transformation complete. - ModeAB= 2 MOrb= 9 LenV= 3354982003 - LASXX= 658746 LTotXX= 658746 LenRXX= 3426678 - LTotAB= 142200 MaxLAS= 3426678 LenRXY= 142200 - NonZer= 3521997 LenScr= 6037504 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 9606382 - MaxDsk= -1 SrtSym= F ITran= 3 - DoSDTr: NPSUse= 10 - JobTyp=2 Pass 1: I= 1 to 9. - (rs|ai) integrals will be sorted in core. - Complete sort for first half transformation. - First half transformation complete. - Complete sort for second half transformation. - Second half transformation complete. - SymMOI: orbitals are not symmetric. - Spin components of T(2) and E(2): - alpha-alpha T2 = 0.2021182136D-01 E2= -0.5626086580D-01 - alpha-beta T2 = 0.1144594382D+00 E2= -0.3388683689D+00 - beta-beta T2 = 0.1593181452D-01 E2= -0.4363837057D-01 - ANorm= 0.1072661677D+01 - E2 = -0.4387676053D+00 EUMP2 = -0.11799762020488D+03 - (S**2,0)= 0.79271D+00 (S**2,1)= 0.76957D+00 - E(PUHF)= -0.11756542016D+03 E(PMP2)= -0.11800242258D+03 - Leave Link 804 at Sat Jun 26 10:50:43 2021, MaxMem= 3355443200 cpu: 20.3 - (Enter /Local/ce_dana/g09/l913.exe) - CIDS: MDV= 3355443200. - Frozen-core window: NFC= 3 NFV= 0. - IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 - Using original routines for 1st iteration, S=T. - Using DD4UQ or CC4UQ for 2nd and later iterations. - Keep R2 and R3 ints in memory in canonical form, NReq=19126960. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - UMP4 with singles,doubles and quadruples - ======================================== - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - E(PMP3)= -0.11803919549D+03 - MP4(R+Q)= 0.87682037D-02 - E3= -0.38611529D-01 EUMP3= -0.11803623173D+03 - E4(DQ)= -0.24130280D-02 UMP4(DQ)= -0.11803864476D+03 - E4(SDQ)= -0.56016352D-02 UMP4(SDQ)= -0.11804183337D+03 - VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: - E(VAR1)= -0.11797374731D+03 E(CISD,4)= -0.11798452182D+03 - Largest amplitude= 1.38D-02 - - S**2, projected HF & approx projected MPn energies after annihilation of - unwanted spin states (see manual for definitions): - - spins (S**2,0) (S**2,1) PUHF PMP2 PMP3 PMP4 - annihilated - s+1 0.74966 0.75010 -117.565420 -118.002423 -118.039195 - s+1,s+2 0.75000 0.75000 -117.565369 -118.002378 -118.039158 - s+1 to s+3 0.75000 0.75000 -117.565369 -118.002378 -118.039158 - s+1 to s+4 0.75000 0.75000 -117.565369 -118.002378 -118.039158 - s+1 to s+5 0.75000 0.75000 -117.565369 - s+1 to s+6 0.75000 0.75000 -117.565369 - - Discarding MO integrals. - Leave Link 913 at Sat Jun 26 10:50:49 2021, MaxMem= 3355443200 cpu: 10.2 - (Enter /Local/ce_dana/g09/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -11.24517 -11.23677 -11.22532 -1.09145 -0.94739 - Alpha occ. eigenvalues -- -0.79058 -0.65011 -0.61112 -0.57494 -0.53729 - Alpha occ. eigenvalues -- -0.50816 -0.46453 -0.25652 - Alpha virt. eigenvalues -- 0.08678 0.09263 0.10049 0.11881 0.13063 - Alpha virt. eigenvalues -- 0.13870 0.14830 0.16353 0.16729 0.18244 - Alpha virt. eigenvalues -- 0.20412 0.22761 0.31892 0.34378 0.35827 - Alpha virt. eigenvalues -- 0.37400 0.40096 0.41761 0.45105 0.47400 - Alpha virt. eigenvalues -- 0.50033 0.78675 0.80152 0.84236 0.85920 - Alpha virt. eigenvalues -- 0.89233 0.90899 0.91182 0.95065 1.03343 - Alpha virt. eigenvalues -- 1.05723 1.08082 1.10666 1.11513 1.13297 - Alpha virt. eigenvalues -- 1.17199 1.18859 1.22426 1.25506 1.28914 - Alpha virt. eigenvalues -- 1.38430 1.44873 1.50538 1.62953 1.69443 - Alpha virt. eigenvalues -- 1.72671 1.73166 1.81397 1.84574 1.92787 - Alpha virt. eigenvalues -- 1.98703 2.00747 2.04855 2.05419 2.12140 - Alpha virt. eigenvalues -- 2.13845 2.16224 2.19603 2.23489 2.33922 - Alpha virt. eigenvalues -- 2.35204 2.40967 2.43918 2.49005 2.56901 - Alpha virt. eigenvalues -- 2.58975 2.62967 2.68975 2.73870 2.80536 - Alpha virt. eigenvalues -- 2.89973 3.00183 3.03413 3.06445 3.10660 - Alpha virt. eigenvalues -- 3.32097 3.65844 3.77259 3.97919 - Beta occ. eigenvalues -- -11.23024 -11.22685 -11.22270 -1.05395 -0.92955 - Beta occ. eigenvalues -- -0.74597 -0.63050 -0.58870 -0.55993 -0.52879 - Beta occ. eigenvalues -- -0.50077 -0.41019 - Beta virt. eigenvalues -- 0.08755 0.09439 0.10216 0.10736 0.12627 - Beta virt. eigenvalues -- 0.13340 0.13931 0.15247 0.16659 0.18246 - Beta virt. eigenvalues -- 0.20567 0.21881 0.24762 0.32926 0.35306 - Beta virt. eigenvalues -- 0.36167 0.37953 0.42287 0.43836 0.45433 - Beta virt. eigenvalues -- 0.49050 0.51121 0.79209 0.80606 0.85568 - Beta virt. eigenvalues -- 0.87943 0.90531 0.92570 0.96204 0.97909 - Beta virt. eigenvalues -- 1.05029 1.06503 1.09236 1.11246 1.12517 - Beta virt. eigenvalues -- 1.14038 1.18583 1.20305 1.24592 1.27135 - Beta virt. eigenvalues -- 1.30073 1.39434 1.46319 1.50753 1.63831 - Beta virt. eigenvalues -- 1.70665 1.73163 1.73973 1.83073 1.85993 - Beta virt. eigenvalues -- 1.94099 1.99636 2.01175 2.05393 2.05801 - Beta virt. eigenvalues -- 2.12631 2.14794 2.16913 2.19922 2.25400 - Beta virt. eigenvalues -- 2.34792 2.36853 2.41948 2.44651 2.49910 - Beta virt. eigenvalues -- 2.58028 2.59483 2.63656 2.69681 2.74322 - Beta virt. eigenvalues -- 2.81588 2.90109 3.00628 3.03743 3.06767 - Beta virt. eigenvalues -- 3.11291 3.32863 3.66979 3.78465 3.98639 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 C 4.760060 0.221166 0.027184 0.017057 0.429581 0.410777 - 2 C 0.221166 6.591363 -0.970039 0.307122 -0.090509 -0.005807 - 3 C 0.027184 -0.970039 6.403833 0.029331 0.037036 -0.028673 - 4 H 0.017057 0.307122 0.029331 0.526316 0.003009 -0.001212 - 5 H 0.429581 -0.090509 0.037036 0.003009 0.579927 -0.028628 - 6 H 0.410777 -0.005807 -0.028673 -0.001212 -0.028628 0.579333 - 7 H 0.010234 0.120409 0.147956 -0.004088 -0.002235 0.002309 - 8 H 0.399396 -0.036129 0.018798 -0.003465 -0.021446 -0.027854 - 9 H 0.003804 0.012570 0.360698 0.001640 -0.000339 0.000744 - 10 H 0.006682 0.033193 0.340603 -0.003468 -0.000015 -0.000013 - 7 8 9 10 - 1 C 0.010234 0.399396 0.003804 0.006682 - 2 C 0.120409 -0.036129 0.012570 0.033193 - 3 C 0.147956 0.018798 0.360698 0.340603 - 4 H -0.004088 -0.003465 0.001640 -0.003468 - 5 H -0.002235 -0.021446 -0.000339 -0.000015 - 6 H 0.002309 -0.027854 0.000744 -0.000013 - 7 H 0.584480 -0.002221 -0.004663 -0.004033 - 8 H -0.002221 0.571738 -0.000053 -0.000063 - 9 H -0.004663 -0.000053 0.511406 -0.016050 - 10 H -0.004033 -0.000063 -0.016050 0.510950 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 C -0.076778 -0.076873 0.079690 -0.004599 0.007836 -0.002607 - 2 C -0.076873 2.189971 -1.492345 -0.043896 -0.047051 0.021657 - 3 C 0.079690 -1.492345 2.123838 0.043432 0.035173 -0.023750 - 4 H -0.004599 -0.043896 0.043432 -0.033437 0.000520 -0.001721 - 5 H 0.007836 -0.047051 0.035173 0.000520 0.023752 -0.007973 - 6 H -0.002607 0.021657 -0.023750 -0.001721 -0.007973 0.059320 - 7 H -0.045755 0.112596 0.004705 -0.004056 -0.000750 -0.000483 - 8 H 0.016390 -0.026151 0.008957 0.001287 0.002180 -0.002740 - 9 H -0.001378 0.032006 -0.037220 -0.000701 -0.001137 0.000557 - 10 H -0.002802 0.029796 -0.033964 -0.000531 -0.000079 0.000105 - 7 8 9 10 - 1 C -0.045755 0.016390 -0.001378 -0.002802 - 2 C 0.112596 -0.026151 0.032006 0.029796 - 3 C 0.004705 0.008957 -0.037220 -0.033964 - 4 H -0.004056 0.001287 -0.000701 -0.000531 - 5 H -0.000750 0.002180 -0.001137 -0.000079 - 6 H -0.000483 -0.002740 0.000557 0.000105 - 7 H -0.287619 0.001238 -0.000638 -0.001474 - 8 H 0.001238 0.002301 -0.000042 -0.000004 - 9 H -0.000638 -0.000042 -0.042053 0.001601 - 10 H -0.001474 -0.000004 0.001601 -0.037307 - Mulliken charges and spin densities: - 1 2 - 1 C -0.285941 -0.106876 - 2 C -0.183340 0.699709 - 3 C -0.366726 0.708516 - 4 H 0.127757 -0.043703 - 5 H 0.093620 0.012470 - 6 H 0.099023 0.042365 - 7 H 0.151851 -0.222236 - 8 H 0.101300 0.003419 - 9 H 0.130244 -0.049004 - 10 H 0.132214 -0.044659 - Sum of Mulliken charges = 0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 C 0.008001 -0.048622 - 2 C 0.096268 0.433770 - 3 C -0.104269 0.614852 - Electronic spatial extent (au): = 216.3341 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -0.2148 Y= 0.1073 Z= -0.0203 Tot= 0.2410 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -21.8151 YY= -20.7948 ZZ= -22.8449 - XY= 0.4617 XZ= -0.3520 YZ= -0.5287 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 0.0031 YY= 1.0235 ZZ= -1.0266 - XY= 0.4617 XZ= -0.3520 YZ= -0.5287 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= -1.7088 YYY= -0.1563 ZZZ= -0.7779 XYY= 0.0999 - XXY= 1.9257 XXZ= -1.8164 XZZ= -1.9233 YZZ= -0.1012 - YYZ= -0.7076 XYZ= 0.0443 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -207.5287 YYYY= -59.5393 ZZZZ= -41.8953 XXXY= 1.9195 - XXXZ= -7.0711 YYYX= -0.5247 YYYZ= -2.8922 ZZZX= 0.4307 - ZZZY= -0.8236 XXYY= -44.6447 XXZZ= -44.4913 YYZZ= -18.7891 - XXYZ= 0.1904 YYXZ= -0.9376 ZZXY= 1.8986 - N-N= 7.609799658963D+01 E-N=-4.248722948710D+02 KE= 1.173260550252D+02 - Leave Link 601 at Sat Jun 26 10:50:49 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l9999.exe) - - Test job not archived. - 1\1\GINC-TECH-WN036\SP\UMP4SDQ-FC\CBSB4\C3H7(2)\ALONGD\26-Jun-2021\0\\ - #P Geom=AllCheck Guess=TCheck SCRF=Check Test MP4SDQ/CBSB4\\TS0\\0,2\C - ,0,0.6298621976,-0.2943414311,-0.5650590901\C,0,-0.0681576257,-0.77319 - 25064,0.672413205\C,0,-0.5790804787,0.2036406642,1.6810858607\H,0,-0.5 - 431753853,-1.7479912736,0.6643395517\H,0,1.3214501381,0.5247455695,-0. - 3404101144\H,0,-0.0875539686,0.0930955081,-1.3050300665\H,0,0.48479817 - 27,-0.5357765951,1.8226849913\H,0,1.204219779,-1.091324244,-1.04367280 - 76\H,0,-0.3496157898,1.2540363891,1.5573720207\H,0,-1.3843110394,-0.08 - 05110807,2.3449154493\\Version=ES64L-G09RevD.01\State=2-A\HF=-117.5588 - 526\MP2=-117.9976202\MP3=-118.0362317\MP4D=-118.047413\MP4DQ=-118.0386 - 448\MP4SDQ=-118.0418334\PUHF=-117.5654202\PMP2-0=-118.0024226\PMP3-0=- - 118.0391955\S2=0.792711\S2-1=0.769572\S2A=0.750561\RMSD=9.505e-09\PG=C - 01 [X(C3H7)]\\@ - - - ARSENIC - - FOR SMELTER FUMES HAVE I BEEN NAMED, - I AM AN EVIL POISONOUS SMOKE... - BUT WHEN FROM POISON I AM FREED, - THROUGH ART AND SLEIGHT OF HAND, - THEN CAN I CURE BOTH MAN AND BEAST, - FROM DIRE DISEASE OFTTIMES DIRECT THEM; - BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE - THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; - FOR ELSE I AM POISON, AND POISON REMAIN, - THAT PIERCES THE HEART OF MANY A ONE. - - ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH - CENTURY MONK, BASILIUS VALENTINUS - Leave Link 9999 at Sat Jun 26 10:50:49 2021, MaxMem= 3355443200 cpu: 0.1 - Job cpu time: 0 days 0 hours 0 minutes 38.2 seconds. - File lengths (MBytes): RWF= 225 Int= 0 D2E= 0 Chk= 4 Scr= 1 - Normal termination of Gaussian 09 at Sat Jun 26 10:50:49 2021. - (Enter /Local/ce_dana/g09/l1.exe) - Link1: Proceeding to internal job step number 5. - ---------------------------------------------------------------------- - #P Geom=AllCheck Guess=TCheck SCRF=Check Test MP2/CBSB3 CBSExtrap=(NMi - n=10,MinPop) - ---------------------------------------------------------------------- - 1/5=1,6=100,7=10,8=5,11=1,29=7,38=1,40=1/1; - 2/12=2,40=1/2; - 3/5=12,11=9,14=-4,16=1,25=1,30=1,70=2,75=-5,116=-2/1,2,3; - 4/5=101/1; - 5/5=2,8=3,13=1,32=2,87=12/2,8; - 8/10=1,87=12/1; - 9/16=-3,75=2,81=10,83=4,87=12/6,4; - 6/7=2,8=2,9=2,10=2/1; - 99/5=1,9=1/99; - Leave Link 1 at Sat Jun 26 10:50:49 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l101.exe) - Structure from the checkpoint file: "check.chk" - --- - TS0 - --- - Charge = 0 Multiplicity = 2 - Redundant internal coordinates found in file. - C,0,0.6298621976,-0.2943414311,-0.5650590901 - C,0,-0.0681576257,-0.7731925064,0.672413205 - C,0,-0.5790804787,0.2036406642,1.6810858607 - H,0,-0.5431753853,-1.7479912736,0.6643395517 - H,0,1.3214501381,0.5247455695,-0.3404101144 - H,0,-0.0875539686,0.0930955081,-1.3050300665 - H,0,0.4847981727,-0.5357765951,1.8226849913 - H,0,1.204219779,-1.091324244,-1.0436728076 - H,0,-0.3496157898,1.2540363891,1.5573720207 - H,0,-1.3843110394,-0.0805110807,2.3449154493 - Recover connectivity data from disk. - NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 12 12 12 1 1 1 1 1 1 1 - AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 0 1 1 1 1 1 1 1 - AtZEff= -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Sat Jun 26 10:50:50 2021, MaxMem= 3355443200 cpu: 0.9 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.629862 -0.294341 -0.565059 - 2 6 0 -0.068158 -0.773193 0.672413 - 3 6 0 -0.579080 0.203641 1.681086 - 4 1 0 -0.543175 -1.747991 0.664340 - 5 1 0 1.321450 0.524746 -0.340410 - 6 1 0 -0.087554 0.093096 -1.305030 - 7 1 0 0.484798 -0.535777 1.822685 - 8 1 0 1.204220 -1.091324 -1.043673 - 9 1 0 -0.349616 1.254036 1.557372 - 10 1 0 -1.384311 -0.080511 2.344915 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.499289 0.000000 - 3 C 2.598980 1.494211 0.000000 - 4 H 2.236188 1.084408 2.200893 0.000000 - 5 H 1.095292 2.154406 2.793129 3.106716 0.000000 - 6 H 1.101068 2.158961 3.028317 2.734156 1.761280 - 7 H 2.404300 1.298172 1.303313 1.966713 2.550230 - 8 H 1.092767 2.159885 3.504483 2.530199 1.766353 - 9 H 2.803848 2.229804 1.082262 3.138016 2.631711 - 10 H 3.545500 2.238154 1.081577 2.512436 3.859851 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 3.241245 0.000000 - 8 H 1.771959 3.007026 0.000000 - 9 H 3.099969 1.992503 3.831521 0.000000 - 10 H 3.877347 1.993379 4.382324 1.863286 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.10D-15 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -1.279906 -0.191149 -0.024558 - 2 6 0 0.040636 0.517073 0.025027 - 3 6 0 1.318249 -0.255157 -0.038482 - 4 1 0 0.091811 1.556222 -0.280735 - 5 1 0 -1.269506 -1.096592 0.591664 - 6 1 0 -1.524901 -0.510401 -1.049451 - 7 1 0 0.823138 0.291596 1.036019 - 8 1 0 -2.096169 0.442456 0.330967 - 9 1 0 1.279320 -1.336526 -0.018108 - 10 1 0 2.222434 0.228642 -0.382279 - --------------------------------------------------------------------- - Rotational constants (GHZ): 37.7591541 8.5433970 7.5746627 - Leave Link 202 at Sat Jun 26 10:50:50 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: CBSB3 (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 187 symmetry adapted cartesian basis functions of A symmetry. - There are 172 symmetry adapted basis functions of A symmetry. - 172 basis functions, 240 primitive gaussians, 187 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 76.0979965896 Hartrees. - IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 10:50:51 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 172 RedAO= T EigKep= 7.05D-05 NBF= 172 - NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 - Leave Link 302 at Sat Jun 26 10:50:51 2021, MaxMem= 3355443200 cpu: 1.5 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 10:50:51 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7930 S= 0.5213 - Leave Link 401 at Sat Jun 26 10:50:51 2021, MaxMem= 3355443200 cpu: 0.5 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=224806103. - IVT= 114099 IEndB= 114099 NGot= 3355443200 MDV= 3133959340 - LenX= 3133959340 LenY= 3133923930 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -117.582260014901 - DIIS: error= 1.07D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -117.582260014901 IErMin= 1 ErrMin= 1.07D-02 - ErrMax= 1.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.98D-02 BMatP= 7.98D-02 - IDIUse=3 WtCom= 8.93D-01 WtEn= 1.07D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.466 Goal= None Shift= 0.000 - Gap= 0.630 Goal= None Shift= 0.000 - GapD= 0.466 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. - RMSDP=3.66D-03 MaxDP=2.71D-01 OVMax= 1.56D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -117.589077566981 Delta-E= -0.006817552079 Rises=F Damp=F - DIIS: error= 6.72D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -117.589077566981 IErMin= 2 ErrMin= 6.72D-04 - ErrMax= 6.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-04 BMatP= 7.98D-02 - IDIUse=3 WtCom= 9.93D-01 WtEn= 6.72D-03 - Coeff-Com: -0.612D-01 0.106D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.608D-01 0.106D+01 - Gap= 0.300 Goal= None Shift= 0.000 - Gap= 0.453 Goal= None Shift= 0.000 - RMSDP=5.40D-04 MaxDP=3.23D-02 DE=-6.82D-03 OVMax= 3.86D-03 - - Cycle 3 Pass 1 IDiag 1: - E= -117.589182932191 Delta-E= -0.000105365210 Rises=F Damp=F - DIIS: error= 2.00D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -117.589182932191 IErMin= 3 ErrMin= 2.00D-04 - ErrMax= 2.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-05 BMatP= 4.86D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.00D-03 - Coeff-Com: -0.128D-02-0.310D-01 0.103D+01 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.128D-02-0.309D-01 0.103D+01 - Gap= 0.301 Goal= None Shift= 0.000 - Gap= 0.455 Goal= None Shift= 0.000 - RMSDP=9.39D-05 MaxDP=4.83D-03 DE=-1.05D-04 OVMax= 1.31D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -117.589189031668 Delta-E= -0.000006099478 Rises=F Damp=F - DIIS: error= 8.21D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -117.589189031668 IErMin= 4 ErrMin= 8.21D-05 - ErrMax= 8.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-06 BMatP= 1.56D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.374D-02-0.730D-01 0.179D+00 0.890D+00 - Coeff: 0.374D-02-0.730D-01 0.179D+00 0.890D+00 - Gap= 0.300 Goal= None Shift= 0.000 - Gap= 0.454 Goal= None Shift= 0.000 - RMSDP=4.12D-05 MaxDP=4.01D-03 DE=-6.10D-06 OVMax= 5.51D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -117.589190213493 Delta-E= -0.000001181825 Rises=F Damp=F - DIIS: error= 3.55D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -117.589190213493 IErMin= 5 ErrMin= 3.55D-05 - ErrMax= 3.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-07 BMatP= 2.65D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.923D-03 0.222D-01-0.144D+00-0.223D+00 0.135D+01 - Coeff: -0.923D-03 0.222D-01-0.144D+00-0.223D+00 0.135D+01 - Gap= 0.300 Goal= None Shift= 0.000 - Gap= 0.454 Goal= None Shift= 0.000 - RMSDP=3.01D-05 MaxDP=3.16D-03 DE=-1.18D-06 OVMax= 4.23D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -117.589190500035 Delta-E= -0.000000286542 Rises=F Damp=F - DIIS: error= 1.19D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -117.589190500035 IErMin= 6 ErrMin= 1.19D-05 - ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-08 BMatP= 3.00D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.288D-03 0.539D-02-0.671D-02-0.590D-01-0.134D+00 0.119D+01 - Coeff: -0.288D-03 0.539D-02-0.671D-02-0.590D-01-0.134D+00 0.119D+01 - Gap= 0.300 Goal= None Shift= 0.000 - Gap= 0.454 Goal= None Shift= 0.000 - RMSDP=1.20D-05 MaxDP=1.19D-03 DE=-2.87D-07 OVMax= 1.66D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -117.589190551021 Delta-E= -0.000000050986 Rises=F Damp=F - DIIS: error= 5.69D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -117.589190551021 IErMin= 7 ErrMin= 5.69D-06 - ErrMax= 5.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-08 BMatP= 4.77D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.246D-03-0.589D-02 0.374D-01 0.649D-01-0.350D+00-0.708D-01 - Coeff-Com: 0.132D+01 - Coeff: 0.246D-03-0.589D-02 0.374D-01 0.649D-01-0.350D+00-0.708D-01 - Coeff: 0.132D+01 - Gap= 0.300 Goal= None Shift= 0.000 - Gap= 0.454 Goal= None Shift= 0.000 - RMSDP=6.30D-06 MaxDP=6.03D-04 DE=-5.10D-08 OVMax= 1.08D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -117.589190566504 Delta-E= -0.000000015482 Rises=F Damp=F - DIIS: error= 1.93D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -117.589190566504 IErMin= 8 ErrMin= 1.93D-06 - ErrMax= 1.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-09 BMatP= 1.29D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.882D-06 0.223D-03-0.596D-02-0.177D-02 0.873D-01-0.169D+00 - Coeff-Com: -0.267D+00 0.136D+01 - Coeff: 0.882D-06 0.223D-03-0.596D-02-0.177D-02 0.873D-01-0.169D+00 - Coeff: -0.267D+00 0.136D+01 - Gap= 0.300 Goal= None Shift= 0.000 - Gap= 0.454 Goal= None Shift= 0.000 - RMSDP=9.66D-07 MaxDP=7.14D-05 DE=-1.55D-08 OVMax= 3.54D-05 - - Cycle 9 Pass 1 IDiag 1: - E= -117.589190568673 Delta-E= -0.000000002170 Rises=F Damp=F - DIIS: error= 7.45D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -117.589190568673 IErMin= 9 ErrMin= 7.45D-07 - ErrMax= 7.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-10 BMatP= 1.97D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.514D-04 0.123D-02-0.770D-02-0.135D-01 0.689D-01 0.267D-01 - Coeff-Com: -0.277D+00-0.503D-01 0.125D+01 - Coeff: -0.514D-04 0.123D-02-0.770D-02-0.135D-01 0.689D-01 0.267D-01 - Coeff: -0.277D+00-0.503D-01 0.125D+01 - Gap= 0.300 Goal= None Shift= 0.000 - Gap= 0.454 Goal= None Shift= 0.000 - RMSDP=3.84D-07 MaxDP=2.59D-05 DE=-2.17D-09 OVMax= 1.16D-05 - - Cycle 10 Pass 1 IDiag 1: - E= -117.589190568982 Delta-E= -0.000000000309 Rises=F Damp=F - DIIS: error= 2.92D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -117.589190568982 IErMin=10 ErrMin= 2.92D-07 - ErrMax= 2.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-11 BMatP= 3.18D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.899D-05-0.239D-03 0.191D-02 0.273D-02-0.206D-01 0.140D-01 - Coeff-Com: 0.761D-01-0.134D+00-0.212D+00 0.127D+01 - Coeff: 0.899D-05-0.239D-03 0.191D-02 0.273D-02-0.206D-01 0.140D-01 - Coeff: 0.761D-01-0.134D+00-0.212D+00 0.127D+01 - Gap= 0.300 Goal= None Shift= 0.000 - Gap= 0.454 Goal= None Shift= 0.000 - RMSDP=1.49D-07 MaxDP=1.17D-05 DE=-3.09D-10 OVMax= 3.90D-06 - - Cycle 11 Pass 1 IDiag 1: - E= -117.589190569006 Delta-E= -0.000000000024 Rises=F Damp=F - DIIS: error= 8.73D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -117.589190569006 IErMin=11 ErrMin= 8.73D-08 - ErrMax= 8.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-12 BMatP= 2.62D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.605D-05-0.144D-03 0.905D-03 0.155D-02-0.822D-02-0.169D-02 - Coeff-Com: 0.317D-01 0.593D-03-0.136D+00 0.262D-01 0.109D+01 - Coeff: 0.605D-05-0.144D-03 0.905D-03 0.155D-02-0.822D-02-0.169D-02 - Coeff: 0.317D-01 0.593D-03-0.136D+00 0.262D-01 0.109D+01 - Gap= 0.300 Goal= None Shift= 0.000 - Gap= 0.454 Goal= None Shift= 0.000 - RMSDP=9.34D-08 MaxDP=8.69D-06 DE=-2.45D-11 OVMax= 1.44D-06 - - Cycle 12 Pass 1 IDiag 1: - E= -117.589190569010 Delta-E= -0.000000000004 Rises=F Damp=F - DIIS: error= 3.14D-08 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -117.589190569010 IErMin=12 ErrMin= 3.14D-08 - ErrMax= 3.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-13 BMatP= 3.79D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.317D-05 0.796D-04-0.568D-03-0.932D-03 0.569D-02-0.123D-02 - Coeff-Com: -0.231D-01 0.211D-01 0.792D-01-0.231D+00-0.289D+00 0.144D+01 - Coeff: -0.317D-05 0.796D-04-0.568D-03-0.932D-03 0.569D-02-0.123D-02 - Coeff: -0.231D-01 0.211D-01 0.792D-01-0.231D+00-0.289D+00 0.144D+01 - Gap= 0.300 Goal= None Shift= 0.000 - Gap= 0.454 Goal= None Shift= 0.000 - RMSDP=5.80D-08 MaxDP=5.50D-06 DE=-3.61D-12 OVMax= 8.22D-07 - - Cycle 13 Pass 1 IDiag 1: - E= -117.589190569010 Delta-E= -0.000000000000 Rises=F Damp=F - DIIS: error= 1.18D-08 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -117.589190569010 IErMin=13 ErrMin= 1.18D-08 - ErrMax= 1.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-13 BMatP= 8.51D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.344D-06 0.713D-05-0.277D-04-0.659D-04 0.125D-03 0.864D-03 - Coeff-Com: -0.723D-03-0.614D-02 0.972D-02 0.495D-01-0.145D+00-0.322D+00 - Coeff-Com: 0.141D+01 - Coeff: -0.344D-06 0.713D-05-0.277D-04-0.659D-04 0.125D-03 0.864D-03 - Coeff: -0.723D-03-0.614D-02 0.972D-02 0.495D-01-0.145D+00-0.322D+00 - Coeff: 0.141D+01 - Gap= 0.300 Goal= None Shift= 0.000 - Gap= 0.454 Goal= None Shift= 0.000 - RMSDP=7.01D-09 MaxDP=4.68D-07 DE=-3.41D-13 OVMax= 2.98D-07 - - SCF Done: E(UHF) = -117.589190569 A.U. after 13 cycles - NFock= 13 Conv=0.70D-08 -V/T= 2.0009 - = 0.0000 = 0.0000 = 0.5000 = 0.7935 S= 0.5215 - = 0.00000000000 - KE= 1.174780454891D+02 PE=-4.251288645055D+02 EE= 1.139636318577D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7935, after 0.7506 - Leave Link 502 at Sat Jun 26 10:50:58 2021, MaxMem= 3355443200 cpu: 23.2 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 10:50:59 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l801.exe) - ExpMin= 3.60D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 - ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - Largest valence mixing into a core orbital is 1.25D-04 - Largest core mixing into a valence orbital is 2.95D-05 - Largest valence mixing into a core orbital is 1.42D-04 - Largest core mixing into a valence orbital is 3.53D-05 - Range of M.O.s used for correlation: 4 172 - NBasis= 172 NAE= 13 NBE= 12 NFC= 3 NFV= 0 - NROrb= 169 NOA= 10 NOB= 9 NVA= 159 NVB= 160 - - **** Warning!!: The largest alpha MO coefficient is 0.37295735D+02 - - - **** Warning!!: The largest beta MO coefficient is 0.36496749D+02 - - Leave Link 801 at Sat Jun 26 10:50:59 2021, MaxMem= 3355443200 cpu: 1.0 - (Enter /Local/ce_dana/g09/l906.exe) - FulOut=F Deriv=F AODrv=F NAtomX= 10 - MMem= 0 MDisk= 10 MDiskD= 10 - W3Min= 598400 MinDsk= 603330 NBas6D= 187 - NBas2D= 17917 NTT= 17578 LW2= 2000000 - MDV= 3355207969 MDiskM= 89657 NBas2p= 17871 - Disk-based method using OVN memory for 10 occupieds at a time. - Permanent disk used for amplitudes and integrals= 6625530 words. - Estimated scratch disk usage= 95654336 words. - IMap= 1 2 3 4 5 6 7 8 9 10 - Actual scratch disk usage= 71795626 words. - JobTyp=2 Pass 1: I= 1 to 10 NPSUse= 10 ParTrn=T ParDer=T DoDerP=F. - (rs|ai) integrals will be sorted in core. - IMap= 1 2 3 4 5 6 7 8 9 - Actual scratch disk usage= 72261056 words. - JobTyp=3 Pass 1: I= 1 to 9 NPSUse= 10 ParTrn=T ParDer=T DoDerP=F. - (rs|ai) integrals will be sorted in core. - Spin components of T(2) and E(2): - alpha-alpha T2 = 0.2252501366D-01 E2= -0.6468215482D-01 - alpha-beta T2 = 0.1256158529D+00 E2= -0.3962336406D+00 - beta-beta T2 = 0.1743603132D-01 E2= -0.4915313223D-01 - The integrals were generated 2 times. - (S**2,0)= 0.79348D+00 (S**2,1)= 0.76958D+00 - E(PUHF)= -0.11759604888D+03 E(PMP2)= -0.11810424835D+03 - ANorm= 0.1079618867D+01 - E2 = -0.5100689276D+00 EUMP2 = -0.11809925949664D+03 - Leave Link 906 at Sat Jun 26 10:51:07 2021, MaxMem= 3355443200 cpu: 36.7 - (Enter /Local/ce_dana/g09/l904.exe) - - Complete Basis Set (CBS) Extrapolation: - M. R. Nyden and G. A. Petersson, JCP 75, 1843 (1981) - G. A. Petersson and M. A. Al-Laham, JCP 94, 6081 (1991) - G. A. Petersson, T. Tensfeldt, and J. A. Montgomery, JCP 94, 6091 (1991) - J. A. Montgomery, J. W. Ochterski, and G. A. Petersson, JCP 101, 5900 (1994) - - Available Memory in CBS = 3355443200 - Minimum Number of PNO for Extrapolation = 10 - Absolute Overlaps: IRadAn = 5 - LocTrn: ILocal=3 LocCor=F DoCore=F. - LocMO: Using population method - Initial Trace= 0.90000000D+01 Initial TraceA= 0.28310607D+01 - RMSG= 0.13202061D-08 - LocMO: Using population method - Initial Trace= 0.90000000D+01 Initial TraceA= 0.28217551D+01 - RMSG= 0.16601433D-08 - = 0.0000 = 0.0000 = 0.5000 = 0.7935 S= 0.5215 S2Cor= 0.0555 - There are a total of 228168 grid points. - ElSum from orbitals= 25.0000010288 - E2(CBS)= -0.560466 CBS-Int= 0.017923 OIii= 4.625395 - Leave Link 904 at Sat Jun 26 10:51:14 2021, MaxMem= 3355443200 cpu: 23.5 - (Enter /Local/ce_dana/g09/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -11.23875 -11.23019 -11.21889 -1.08962 -0.94596 - Alpha occ. eigenvalues -- -0.78961 -0.64949 -0.61073 -0.57490 -0.53717 - Alpha occ. eigenvalues -- -0.50795 -0.46499 -0.25778 - Alpha virt. eigenvalues -- 0.04248 0.05785 0.06024 0.06900 0.08267 - Alpha virt. eigenvalues -- 0.09029 0.09449 0.13772 0.14328 0.16072 - Alpha virt. eigenvalues -- 0.17282 0.18185 0.18782 0.19218 0.19712 - Alpha virt. eigenvalues -- 0.20894 0.21673 0.22559 0.24694 0.28486 - Alpha virt. eigenvalues -- 0.29363 0.30712 0.31439 0.34332 0.37062 - Alpha virt. eigenvalues -- 0.39292 0.43609 0.46740 0.52814 0.56775 - Alpha virt. eigenvalues -- 0.57370 0.59406 0.60233 0.65088 0.67901 - Alpha virt. eigenvalues -- 0.71033 0.72256 0.72438 0.73024 0.74000 - Alpha virt. eigenvalues -- 0.76119 0.77046 0.79351 0.81433 0.82952 - Alpha virt. eigenvalues -- 0.85993 0.89090 0.90040 0.95250 0.96702 - Alpha virt. eigenvalues -- 1.03871 1.05238 1.11170 1.13309 1.13485 - Alpha virt. eigenvalues -- 1.16200 1.17970 1.22928 1.32434 1.32825 - Alpha virt. eigenvalues -- 1.34433 1.35208 1.40906 1.41957 1.45899 - Alpha virt. eigenvalues -- 1.47877 1.51600 1.53402 1.55420 1.56933 - Alpha virt. eigenvalues -- 1.59246 1.61818 1.62588 1.67321 1.68000 - Alpha virt. eigenvalues -- 1.70101 1.73163 1.73817 1.75687 1.80599 - Alpha virt. eigenvalues -- 1.85627 1.88469 2.03270 2.70927 2.76101 - Alpha virt. eigenvalues -- 2.80991 2.84026 2.90295 2.95174 2.96392 - Alpha virt. eigenvalues -- 3.00261 3.05419 3.13363 3.17413 3.20639 - Alpha virt. eigenvalues -- 3.24213 3.26688 3.27283 3.33709 3.37999 - Alpha virt. eigenvalues -- 3.39117 3.42773 3.44206 3.46433 3.50157 - Alpha virt. eigenvalues -- 3.53097 3.56488 3.58798 3.62339 3.64952 - Alpha virt. eigenvalues -- 3.67409 3.68157 3.72767 3.76022 3.79001 - Alpha virt. eigenvalues -- 3.82465 3.88786 3.93425 3.99315 4.03630 - Alpha virt. eigenvalues -- 4.04935 4.10252 4.12993 4.21651 4.24880 - Alpha virt. eigenvalues -- 4.25448 4.29698 4.33140 4.41020 4.42125 - Alpha virt. eigenvalues -- 4.47081 4.50256 4.54212 4.56001 4.59974 - Alpha virt. eigenvalues -- 4.63532 4.67526 4.68982 4.70675 4.73103 - Alpha virt. eigenvalues -- 4.77581 4.84679 4.92067 4.94513 5.06596 - Alpha virt. eigenvalues -- 5.13885 5.31734 5.38043 5.41004 5.55973 - Alpha virt. eigenvalues -- 5.68952 5.96618 6.01816 6.06850 6.10054 - Alpha virt. eigenvalues -- 6.16349 25.29877 25.41729 25.56736 - Beta occ. eigenvalues -- -11.22375 -11.22041 -11.21604 -1.05277 -0.92838 - Beta occ. eigenvalues -- -0.74545 -0.63057 -0.58880 -0.56018 -0.52883 - Beta occ. eigenvalues -- -0.50092 -0.41142 - Beta virt. eigenvalues -- 0.04307 0.05853 0.06100 0.06952 0.08300 - Beta virt. eigenvalues -- 0.09107 0.09400 0.11109 0.14037 0.15476 - Beta virt. eigenvalues -- 0.17183 0.17954 0.18379 0.19083 0.19788 - Beta virt. eigenvalues -- 0.21151 0.21765 0.22461 0.22984 0.25384 - Beta virt. eigenvalues -- 0.29384 0.29924 0.31256 0.31916 0.35244 - Beta virt. eigenvalues -- 0.38178 0.39786 0.44958 0.47486 0.52981 - Beta virt. eigenvalues -- 0.56848 0.57745 0.59684 0.60763 0.67203 - Beta virt. eigenvalues -- 0.69270 0.72475 0.73102 0.74306 0.74803 - Beta virt. eigenvalues -- 0.76660 0.77777 0.79964 0.81135 0.82405 - Beta virt. eigenvalues -- 0.84065 0.86794 0.90588 0.91311 0.95829 - Beta virt. eigenvalues -- 0.97213 1.04237 1.05792 1.11631 1.14222 - Beta virt. eigenvalues -- 1.14475 1.17096 1.18761 1.23705 1.32789 - Beta virt. eigenvalues -- 1.33764 1.35165 1.35553 1.41762 1.42578 - Beta virt. eigenvalues -- 1.45961 1.48477 1.52360 1.54414 1.56331 - Beta virt. eigenvalues -- 1.58231 1.60059 1.62994 1.63544 1.67882 - Beta virt. eigenvalues -- 1.68803 1.70681 1.73589 1.74464 1.76227 - Beta virt. eigenvalues -- 1.80848 1.86573 1.89241 2.03968 2.71545 - Beta virt. eigenvalues -- 2.76453 2.81757 2.84931 2.90670 2.96136 - Beta virt. eigenvalues -- 2.97534 3.02198 3.07045 3.14065 3.19170 - Beta virt. eigenvalues -- 3.21652 3.24797 3.27703 3.30266 3.35657 - Beta virt. eigenvalues -- 3.39657 3.40309 3.44091 3.45214 3.47322 - Beta virt. eigenvalues -- 3.50822 3.54238 3.57383 3.59713 3.63914 - Beta virt. eigenvalues -- 3.66776 3.68420 3.70005 3.73623 3.77547 - Beta virt. eigenvalues -- 3.79875 3.83937 3.89816 3.95111 4.00442 - Beta virt. eigenvalues -- 4.04608 4.06126 4.10758 4.14089 4.21765 - Beta virt. eigenvalues -- 4.24996 4.25872 4.29908 4.33611 4.41161 - Beta virt. eigenvalues -- 4.42863 4.47643 4.50746 4.54677 4.56392 - Beta virt. eigenvalues -- 4.60365 4.63946 4.67885 4.69750 4.71379 - Beta virt. eigenvalues -- 4.73567 4.77838 4.85150 4.92378 4.95164 - Beta virt. eigenvalues -- 5.07119 5.14128 5.32383 5.38522 5.41089 - Beta virt. eigenvalues -- 5.56244 5.69416 5.96898 6.02104 6.07068 - Beta virt. eigenvalues -- 6.10193 6.16581 25.30744 25.42315 25.57152 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 C 4.735805 0.170433 0.075141 -0.023288 0.439862 0.420240 - 2 C 0.170433 5.760676 -0.389212 0.358309 -0.101914 0.008330 - 3 C 0.075141 -0.389212 5.737341 0.002583 0.032379 -0.027850 - 4 H -0.023288 0.358309 0.002583 0.581039 0.005835 -0.001636 - 5 H 0.439862 -0.101914 0.032379 0.005835 0.645827 -0.044496 - 6 H 0.420240 0.008330 -0.027850 -0.001636 -0.044496 0.642722 - 7 H 0.000448 0.183443 0.136598 -0.007768 0.000241 0.000413 - 8 H 0.435078 -0.047494 0.007701 -0.005509 -0.027898 -0.043098 - 9 H -0.006072 0.019151 0.355554 -0.000027 -0.007107 0.005735 - 10 H 0.006623 0.009092 0.383110 -0.004078 -0.000034 0.000211 - 7 8 9 10 - 1 C 0.000448 0.435078 -0.006072 0.006623 - 2 C 0.183443 -0.047494 0.019151 0.009092 - 3 C 0.136598 0.007701 0.355554 0.383110 - 4 H -0.007768 -0.005509 -0.000027 -0.004078 - 5 H 0.000241 -0.027898 -0.007107 -0.000034 - 6 H 0.000413 -0.043098 0.005735 0.000211 - 7 H 0.587003 -0.003974 -0.006437 -0.003327 - 8 H -0.003974 0.624686 -0.001075 -0.000341 - 9 H -0.006437 -0.001075 0.555786 -0.010800 - 10 H -0.003327 -0.000341 -0.010800 0.542963 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 C -0.016155 -0.124603 0.077080 0.009608 0.009969 -0.007783 - 2 C -0.124603 1.603405 -0.876654 -0.058565 -0.059552 0.022592 - 3 C 0.077080 -0.876654 1.464204 0.051850 0.041468 -0.019849 - 4 H 0.009608 -0.058565 0.051850 -0.027092 0.002314 -0.004459 - 5 H 0.009969 -0.059552 0.041468 0.002314 0.034422 -0.014511 - 6 H -0.007783 0.022592 -0.019849 -0.004459 -0.014511 0.068397 - 7 H -0.021915 0.090672 0.038104 -0.004470 -0.002487 -0.002460 - 8 H 0.013373 -0.021927 0.003413 0.001944 0.003738 -0.003134 - 9 H 0.003211 0.039654 -0.049178 -0.004685 -0.006993 0.004488 - 10 H -0.001816 0.028828 -0.029236 -0.002503 -0.000516 0.000749 - 7 8 9 10 - 1 C -0.021915 0.013373 0.003211 -0.001816 - 2 C 0.090672 -0.021927 0.039654 0.028828 - 3 C 0.038104 0.003413 -0.049178 -0.029236 - 4 H -0.004470 0.001944 -0.004685 -0.002503 - 5 H -0.002487 0.003738 -0.006993 -0.000516 - 6 H -0.002460 -0.003134 0.004488 0.000749 - 7 H -0.322183 0.003897 0.000451 -0.005330 - 8 H 0.003897 0.001227 -0.000695 -0.000113 - 9 H 0.000451 -0.000695 -0.034330 0.005813 - 10 H -0.005330 -0.000113 0.005813 -0.031459 - Mulliken charges and spin densities: - 1 2 - 1 C -0.254270 -0.059031 - 2 C 0.029185 0.643851 - 3 C -0.313345 0.701201 - 4 H 0.094541 -0.036058 - 5 H 0.057304 0.007851 - 6 H 0.039430 0.044031 - 7 H 0.113360 -0.225721 - 8 H 0.061924 0.001723 - 9 H 0.095291 -0.042264 - 10 H 0.076581 -0.035583 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 C -0.095612 -0.005427 - 2 C 0.237086 0.382072 - 3 C -0.141474 0.623355 - Electronic spatial extent (au): = 216.0877 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -0.2191 Y= 0.1000 Z= -0.0287 Tot= 0.2425 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -21.7181 YY= -20.7321 ZZ= -22.6733 - XY= 0.4289 XZ= -0.3476 YZ= -0.5014 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= -0.0103 YY= 0.9757 ZZ= -0.9654 - XY= 0.4289 XZ= -0.3476 YZ= -0.5014 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= -1.6174 YYY= -0.2047 ZZZ= -0.7185 XYY= 0.0743 - XXY= 1.8733 XXZ= -1.7427 XZZ= -1.8283 YZZ= -0.1258 - YYZ= -0.6541 XYZ= 0.0472 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -205.8407 YYYY= -58.9398 ZZZZ= -40.9717 XXXY= 1.6776 - XXXZ= -6.9598 YYYX= -0.6233 YYYZ= -2.8847 ZZZX= 0.5716 - ZZZY= -0.6786 XXYY= -44.2949 XXZZ= -43.9353 YYZZ= -18.5291 - XXYZ= 0.2258 YYXZ= -0.9365 ZZXY= 1.8109 - N-N= 7.609799658963D+01 E-N=-4.251288646137D+02 KE= 1.174780454891D+02 - Leave Link 601 at Sat Jun 26 10:51:14 2021, MaxMem= 3355443200 cpu: 0.2 - (Enter /Local/ce_dana/g09/l9999.exe) - - Test job not archived. - 1\1\GINC-TECH-WN036\SP\UMP2-FC\CBSB3\C3H7(2)\ALONGD\26-Jun-2021\0\\#P - Geom=AllCheck Guess=TCheck SCRF=Check Test MP2/CBSB3 CBSExtrap=(NMin=1 - 0,MinPop)\\TS0\\0,2\C,0,0.6298621976,-0.2943414311,-0.5650590901\C,0,- - 0.0681576257,-0.7731925064,0.672413205\C,0,-0.5790804787,0.2036406642, - 1.6810858607\H,0,-0.5431753853,-1.7479912736,0.6643395517\H,0,1.321450 - 1381,0.5247455695,-0.3404101144\H,0,-0.0875539686,0.0930955081,-1.3050 - 300665\H,0,0.4847981727,-0.5357765951,1.8226849913\H,0,1.204219779,-1. - 091324244,-1.0436728076\H,0,-0.3496157898,1.2540363891,1.5573720207\H, - 0,-1.3843110394,-0.0805110807,2.3449154493\\Version=ES64L-G09RevD.01\S - tate=2-A\HF=-117.5891906\MP2=-118.0992595\E2(CBS)=-0.5604659\CBS-Int=- - 0.5425426\OIii=4.6253951\PUHF=-117.5960489\PMP2-0=-118.1042484\S2=0.79 - 3481\S2-1=0.769579\S2A=0.750607\RMSD=7.008e-09\PG=C01 [X(C3H7)]\\@ - - - SACRED COWS MAKE GREAT HAMBURGERS -- ROBERT REISNER - Diagonal vibrational polarizability: - 0.0000000 0.0000000 0.0000000 - 1 imaginary frequencies ignored. - - Complete Basis Set (CBS) Extrapolation: - M. R. Nyden and G. A. Petersson, JCP 75, 1843 (1981) - G. A. Petersson and M. A. Al-Laham, JCP 94, 6081 (1991) - G. A. Petersson, T. Tensfeldt, and J. A. Montgomery, JCP 94, 6091 (1991) - J. A. Montgomery, J. W. Ochterski, and G. A. Petersson, JCP 101, 5900 (1994) - - Temperature= 298.150000 Pressure= 1.000000 - E(ZPE)= 0.083112 E(Thermal)= 0.087643 - E(SCF)= -117.589191 DE(MP2)= -0.510069 - DE(CBS)= -0.050397 DE(MP34)= -0.044213 - DE(CCSD)= -0.015260 DE(Int)= 0.017923 - DE(Empirical)= -0.027196 - CBS-QB3 (0 K)= -118.135290 CBS-QB3 Energy= -118.130759 - CBS-QB3 Enthalpy= -118.129815 CBS-QB3 Free Energy= -118.161402 - - Test job not archived. - 1\1\GINC-TECH-WN036\Mixed\CBS-QB3\CBS-QB3\C3H7(2)\ALONGD\26-Jun-2021\0 - \\#P opt=(ts, calcfc, noeigentest, maxcycles=100, tight, maxstep=5) gu - ess=read cbs-qb3 scf=(tight, direct) integral=(grid=ultrafine, Acc2E=1 - 2) IOp(2/9=2000) scf=xqc\\TS0\\0,2\C,0,0.6298621976,-0.2943414311,-0.5 - 650590901\C,0,-0.0681576257,-0.7731925064,0.672413205\C,0,-0.579080478 - 7,0.2036406642,1.6810858607\H,0,-0.5431753853,-1.7479912736,0.66433955 - 17\H,0,1.3214501381,0.5247455695,-0.3404101144\H,0,-0.0875539686,0.093 - 0955081,-1.3050300665\H,0,0.4847981727,-0.5357765951,1.8226849913\H,0, - 1.204219779,-1.091324244,-1.0436728076\H,0,-0.3496157898,1.2540363891, - 1.5573720207\H,0,-1.3843110394,-0.0805110807,2.3449154493\\Version=ES6 - 4L-G09RevD.01\State=2-A\HF/CbsB3=-117.5891906\E2(CBS)/CbsB3=-0.5604659 - \CBS-Int/CbsB3=0.0179233\OIii/CbsB3=4.6253951\MP2/CbsB4=-117.9976202\M - P4(SDQ)/CbsB4=-118.0418334\MP4(SDQ)/6-31+G(d')=-117.9821878\QCISD(T)/6 - -31+G(d')=-117.9974474\CBSQB3=-118.13529\FreqCoord=1.1902670549,-0.556 - 2246944,-1.0678069292,-0.1287992464,-1.461122085,1.2706768056,-1.09430 - 35137,0.3848250849,3.1767918827,-1.0264527204,-3.3032247898,1.25541981 - 19,2.4971788593,0.9916254158,-0.6432818891,-0.1654530224,0.1759250144, - -2.4661494209,0.9161357762,-1.0124710332,3.4443754601,2.275645586,-2.0 - 623039433,-1.9722557787,-0.6606780944,2.3697853361,2.9430066061,-2.615 - 9687471,-0.1521438931,4.4312480039\PG=C01 [X(C3H7)]\NImag=1\\0.5195724 - 3,-0.00861134,0.54505192,0.00269710,0.03910411,0.48132038,-0.10052108, - -0.03415038,0.06745208,0.26635198,-0.02539843,-0.09739430,0.03404411,0 - 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01360,-0.02343100,0.00404504,0.03125985,0.03518715,-0.04025637,0.00267 - 200,-0.00394767,-0.00275572,0.00036857,0.00015601,0.00013711,-0.000257 - 79,-0.00012398,-0.00013774,0.00199469,0.00808572,-0.00096651,-0.000150 - 37,0.00029472,0.00023424,-0.02456933,-0.03139207,0.03839421,0.00100027 - ,0.00112125,-0.00255093,-0.00266771,0.00470257,-0.00013459,-0.19732322 - ,-0.07000835,0.15085894,0.00139320,0.00076378,0.00123828,0.00002042,-0 - .00029292,-0.00037872,-0.00015212,-0.00022026,0.00023200,-0.00514491,- - 0.00462330,0.00863942,0.00024304,-0.00003517,0.00020550,-0.00057579,0. - 00158978,-0.00013317,0.20320681,0.00056795,-0.00302331,0.00041880,0.01 - 543036,0.00339388,-0.01355940,-0.06301340,-0.07281066,0.05081882,-0.00 - 090042,0.00110242,-0.00050274,0.00042779,0.00024976,-0.00001651,-0.000 - 12907,0.00017638,-0.00023823,0.00061638,0.00210996,-0.00369322,0.00045 - 935,0.00037286,-0.00088317,-0.02046156,-0.00146650,0.01496736,0.067002 - 62,0.06989523,0.00347752,-0.00456036,-0.00105474,0.01205029,0.01288644 - ,-0.01272617,0.14894805,0.04154635,-0.14273491,-0.00091192,0.00066742, - 0.00115477,-0.00020335,-0.00008368,0.00005349,-0.00032514,-0.00009943, - 0.00033958,-0.00613166,-0.00223482,0.00615220,0.00068232,0.00049885,-0 - .00141193,0.00039061,-0.00130908,-0.00087004,-0.15797673,-0.04731171,0 - .15109776\\0.00000020,0.00000023,0.00000009,-0.00000009,-0.00000009,-0 - .00000007,-0.00000027,-0.00000006,0.00000003,-0.00000008,0.00000010,-0 - .00000047,0.00000022,0.00000013,0.00000041,0.00000034,0.00000046,0.000 - 00005,-0.00000021,-0.00000039,-0.00000003,0.00000023,0.00000028,-0.000 - 00001,-0.00000013,-0.00000037,0.00000031,-0.00000022,-0.00000029,-0.00 - 000030\\\@ - Job cpu time: 0 days 0 hours 1 minutes 28.3 seconds. - File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 4 Scr= 1 - Normal termination of Gaussian 09 at Sat Jun 26 10:51:14 2021. diff --git a/arc/testing/composite/TS_C3_intraH_4.out b/arc/testing/composite/TS_C3_intraH_4.out deleted file mode 100644 index ec0214e0b5..0000000000 --- a/arc/testing/composite/TS_C3_intraH_4.out +++ /dev/null @@ -1,37217 +0,0 @@ - Entering Gaussian System, Link 0=/Local/ce_dana/g09/g09 - Initial command: - /Local/ce_dana/g09/l1.exe "/storage/ce_dana/alongd/scratch/g09/Gau-58449.inp" -scrdir="/storage/ce_dana/alongd/scratch/g09/" - Entering Link 1 = /Local/ce_dana/g09/l1.exe PID= 58450. - - Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, - Gaussian, Inc. All Rights Reserved. - - This is part of the Gaussian(R) 09 program. It is based on - the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), - the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), - the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), - the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), - the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), - the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), - the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon - University), and the Gaussian 82(TM) system (copyright 1983, - Carnegie Mellon University). Gaussian is a federally registered - trademark of Gaussian, Inc. - - This software contains proprietary and confidential information, - including trade secrets, belonging to Gaussian, Inc. - - This software is provided under written license and may be - used, copied, transmitted, or stored only in accord with that - written license. - - The following legend is applicable only to US Government - contracts under FAR: - - RESTRICTED RIGHTS LEGEND - - Use, reproduction and disclosure by the US Government is - subject to restrictions as set forth in subparagraphs (a) - and (c) of the Commercial Computer Software - Restricted - Rights clause in FAR 52.227-19. - - Gaussian, Inc. - 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 - - - --------------------------------------------------------------- - Warning -- This program may not be used in any manner that - competes with the business of Gaussian, Inc. or will provide - assistance to any competitor of Gaussian, Inc. The licensee - of this program is prohibited from giving any competitor of - Gaussian, Inc. access to this program. By using this program, - the user acknowledges that Gaussian, Inc. is engaged in the - business of creating and licensing software in the field of - computational chemistry and represents and warrants to the - licensee that it is not a competitor of Gaussian, Inc. and that - it will not use this program in any manner prohibited above. - --------------------------------------------------------------- - - - Cite this work as: - Gaussian 09, Revision D.01, - M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, - M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, - G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, - A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, - M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, - Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., - J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, - K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, - K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, - M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, - V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, - O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, - R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, - P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, - O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, - and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. - - ****************************************** - Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 - 26-Jun-2021 - ****************************************** - %chk=check.chk - %mem=25600mb - %NProcShared=10 - Will use up to 10 processors via shared memory. - ---------------------------------------------------------------------- - #P opt=(ts, calcfc, noeigentest, maxcycles=100, tight, maxstep=5) gues - s=read cbs-qb3 scf=(tight, direct) integral=(grid=ultrafine, Acc2E=12) - IOp(2/9=2000) scf=xqc - ---------------------------------------------------------------------- - 1/5=1,6=100,7=10,8=5,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; - 2/9=2000,12=2,17=6,18=5,40=1/2; - 3/5=4,6=6,7=700,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,116=-2,140=1/1,2,3; - 4/5=1/1; - 5/5=2,8=3,13=1,32=2,38=6,87=12/2,8; - 8/6=4,10=90,11=11,87=12/1; - 11/6=1,8=1,9=11,15=111,16=1,87=12/1,2,10; - 10/6=1,13=1,87=12/2; - 6/7=2,8=2,9=2,10=2,28=1/1; - 7/10=1,18=20,25=1,87=12/1,2,3,16; - 1/5=1,6=100,7=10,8=5,10=4,11=1,14=-1,18=20,26=4/3(2); - 2/9=2000/2; - 99//99; - 2/9=2000/2; - 3/5=4,6=6,7=700,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; - 4/5=5,16=3,69=1/1; - 5/5=2,8=3,13=1,32=2,38=5,87=12/2,8; - 7/87=12/1,2,3,16; - 1/5=1,6=100,7=10,8=5,11=1,14=-1,18=20,26=4/3(-5); - 2/9=2000/2; - 6/7=2,8=2,9=2,10=2,19=2,28=1/1; - 99/9=1/99; - Leave Link 1 at Sat Jun 26 11:00:24 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l101.exe) - --- - TS0 - --- - Symbolic Z-matrix: - Charge = 0 Multiplicity = 2 - C 0.29801 -0.41334 -0.36361 - C -0.19748 -0.62832 1.03365 - C -1.47626 -0.745 1.39074 - H 0.97745 -1.2249 -0.67054 - H -0.5303 -0.36675 -1.08574 - H 0.8729 0.52394 -0.4381 - H 0.57208 -0.69228 1.81309 - H 1.73438 4.51311 -1.90394 - H -2.28297 -0.68922 0.65237 - H -1.76652 -0.90075 2.43273 - - Add virtual bond connecting atoms H8 and H6 Dist= 8.19D+00. - NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 12 12 12 1 1 1 1 1 1 1 - AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 0 1 1 1 1 1 1 1 - AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Sat Jun 26 11:00:25 2021, MaxMem= 3355443200 cpu: 0.8 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Initialization pass. - ---------------------------- - ! Initial Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.498 calculate D2E/DX2 analytically ! - ! R2 R(1,4) 1.102 calculate D2E/DX2 analytically ! - ! R3 R(1,5) 1.0999 calculate D2E/DX2 analytically ! - ! R4 R(1,6) 1.1021 calculate D2E/DX2 analytically ! - ! R5 R(2,3) 1.3328 calculate D2E/DX2 analytically ! - ! R6 R(2,7) 1.0972 calculate D2E/DX2 analytically ! - ! R7 R(3,9) 1.095 calculate D2E/DX2 analytically ! - ! R8 R(3,10) 1.0928 calculate D2E/DX2 analytically ! - ! R9 R(6,8) 4.3364 calculate D2E/DX2 analytically ! - ! A1 A(2,1,4) 110.9792 calculate D2E/DX2 analytically ! - ! A2 A(2,1,5) 111.6772 calculate D2E/DX2 analytically ! - ! A3 A(2,1,6) 110.9551 calculate D2E/DX2 analytically ! - ! A4 A(4,1,5) 108.2186 calculate D2E/DX2 analytically ! - ! A5 A(4,1,6) 106.6107 calculate D2E/DX2 analytically ! - ! A6 A(5,1,6) 108.2065 calculate D2E/DX2 analytically ! - ! A7 A(1,2,3) 125.4376 calculate D2E/DX2 analytically ! - ! A8 A(1,2,7) 116.0395 calculate D2E/DX2 analytically ! - ! A9 A(3,2,7) 118.5229 calculate D2E/DX2 analytically ! - ! A10 A(2,3,9) 121.4476 calculate D2E/DX2 analytically ! - ! A11 A(2,3,10) 121.5187 calculate D2E/DX2 analytically ! - ! A12 A(9,3,10) 117.0338 calculate D2E/DX2 analytically ! - ! A13 A(1,6,8) 155.3483 calculate D2E/DX2 analytically ! - ! D1 D(4,1,2,3) -121.2016 calculate D2E/DX2 analytically ! - ! D2 D(4,1,2,7) 58.7932 calculate D2E/DX2 analytically ! - ! D3 D(5,1,2,3) -0.3553 calculate D2E/DX2 analytically ! - ! D4 D(5,1,2,7) 179.6395 calculate D2E/DX2 analytically ! - ! D5 D(6,1,2,3) 120.4589 calculate D2E/DX2 analytically ! - ! D6 D(6,1,2,7) -59.5462 calculate D2E/DX2 analytically ! - ! D7 D(2,1,6,8) -118.8557 calculate D2E/DX2 analytically ! - ! D8 D(4,1,6,8) 120.1918 calculate D2E/DX2 analytically ! - ! D9 D(5,1,6,8) 3.9876 calculate D2E/DX2 analytically ! - ! D10 D(1,2,3,9) 0.0346 calculate D2E/DX2 analytically ! - ! D11 D(1,2,3,10) -179.9806 calculate D2E/DX2 analytically ! - ! D12 D(7,2,3,9) -179.9602 calculate D2E/DX2 analytically ! - ! D13 D(7,2,3,10) 0.0247 calculate D2E/DX2 analytically ! - -------------------------------------------------------------------------------- - Trust Radius=5.00D-02 FncErr=1.00D-07 GrdErr=1.00D-06 - Number of steps in this run= 100 maximum allowed number of steps= 100. - Search for a saddle point of order 1. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:00:25 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.298010 -0.413343 -0.363607 - 2 6 0 -0.197475 -0.628320 1.033651 - 3 6 0 -1.476255 -0.744999 1.390744 - 4 1 0 0.977454 -1.224898 -0.670543 - 5 1 0 -0.530304 -0.366751 -1.085737 - 6 1 0 0.872895 0.523935 -0.438097 - 7 1 0 0.572077 -0.692284 1.813093 - 8 1 0 1.734381 4.513113 -1.903941 - 9 1 0 -2.282972 -0.689224 0.652371 - 10 1 0 -1.766515 -0.900750 2.432732 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.498015 0.000000 - 3 C 2.517093 1.332819 0.000000 - 4 H 1.102032 2.154215 3.240354 0.000000 - 5 H 1.099885 2.161249 2.677845 1.783854 0.000000 - 6 H 1.102058 2.153933 3.236257 1.767309 1.783739 - 7 H 2.211548 1.097193 2.092085 2.572247 3.118402 - 8 H 5.357776 6.228631 6.986478 5.917684 5.441629 - 9 H 2.787434 2.120939 1.095033 3.559133 2.489348 - 10 H 3.509892 2.119795 1.092817 4.155088 3.767359 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.576342 0.000000 - 8 H 4.336404 6.501035 0.000000 - 9 H 3.552516 3.081978 7.052529 0.000000 - 10 H 4.151852 2.428255 7.770001 1.865786 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.889436 -0.611417 0.211271 - 2 6 0 0.364773 -0.114854 -0.440216 - 3 6 0 1.363647 0.510431 0.182420 - 4 1 0 -1.004817 -1.698012 0.068187 - 5 1 0 -0.895617 -0.404243 1.291451 - 6 1 0 -1.779240 -0.138634 -0.235111 - 7 1 0 0.448652 -0.290369 -1.520027 - 8 1 0 -5.385314 2.269799 -0.226261 - 9 1 0 1.330307 0.709776 1.258640 - 10 1 0 2.252126 0.846722 -0.357730 - --------------------------------------------------------------------- - Rotational constants (GHZ): 19.8085834 6.0029458 5.5229422 - Leave Link 202 at Sat Jun 26 11:00:25 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.6241896332 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:00:25 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.45D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:00:26 2021, MaxMem= 3355443200 cpu: 1.2 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:00:26 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= -0.026084 -0.262594 0.843090 -0.468576 Ang=-182.99 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.8455 S= 0.5466 - Leave Link 401 at Sat Jun 26 11:00:26 2021, MaxMem= 3355443200 cpu: 0.4 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -115.598290590519 - DIIS: error= 4.86D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -115.598290590519 IErMin= 1 ErrMin= 4.86D-02 - ErrMax= 4.86D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D+00 BMatP= 3.01D+00 - IDIUse=3 WtCom= 5.14D-01 WtEn= 4.86D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 2.369 Goal= None Shift= 0.000 - Gap= 2.549 Goal= None Shift= 0.000 - GapD= 2.369 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. - RMSDP=2.10D-02 MaxDP=3.00D-01 OVMax= 7.50D-01 - - Cycle 2 Pass 1 IDiag 1: - E= -117.978425742879 Delta-E= -2.380135152360 Rises=F Damp=F - DIIS: error= 5.39D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -117.978425742879 IErMin= 1 ErrMin= 4.86D-02 - ErrMax= 5.39D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.44D-01 BMatP= 3.01D+00 - IDIUse=3 WtCom= 4.61D-01 WtEn= 5.39D-01 - Coeff-Com: 0.177D+00 0.823D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.818D-01 0.918D+00 - Gap= -0.358 Goal= None Shift= 0.000 - Gap= -0.539 Goal= None Shift= 0.000 - RMSDP=1.03D-02 MaxDP=3.33D-01 DE=-2.38D+00 OVMax= 9.54D-01 - - Cycle 3 Pass 1 IDiag 1: - E= -117.265378824753 Delta-E= 0.713046918127 Rises=F Damp=F - DIIS: error= 1.14D-01 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -117.978425742879 IErMin= 1 ErrMin= 4.86D-02 - ErrMax= 1.14D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D+00 BMatP= 6.44D-01 - IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 - Coeff-En: 0.000D+00 0.678D+00 0.322D+00 - Coeff: 0.000D+00 0.678D+00 0.322D+00 - Gap= 0.122 Goal= None Shift= 0.000 - Gap= 0.282 Goal= None Shift= 0.000 - RMSDP=4.95D-03 MaxDP=1.83D-01 DE= 7.13D-01 OVMax= 1.85D-01 - - Cycle 4 Pass 1 IDiag 1: - E= -117.834820255724 Delta-E= -0.569441430972 Rises=F Damp=F - DIIS: error= 3.01D-02 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 2 EnMin= -117.978425742879 IErMin= 4 ErrMin= 3.01D-02 - ErrMax= 3.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-01 BMatP= 6.44D-01 - IDIUse=3 WtCom= 6.99D-01 WtEn= 3.01D-01 - Coeff-Com: 0.185D-02 0.272D+00-0.153D+00 0.879D+00 - Coeff-En: 0.000D+00 0.555D+00 0.000D+00 0.445D+00 - Coeff: 0.129D-02 0.358D+00-0.107D+00 0.748D+00 - Gap= -0.283 Goal= None Shift= 0.000 - Gap= -0.101 Goal= None Shift= 0.000 - RMSDP=9.87D-03 MaxDP=3.01D-01 DE=-5.69D-01 OVMax= 1.00D+00 - - Cycle 5 Pass 1 IDiag 1: - E= -118.055003431050 Delta-E= -0.220183175326 Rises=F Damp=F - DIIS: error= 6.83D-02 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.055003431050 IErMin= 4 ErrMin= 3.01D-02 - ErrMax= 6.83D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-01 BMatP= 2.62D-01 - IDIUse=3 WtCom= 3.17D-01 WtEn= 6.83D-01 - Coeff-Com: -0.192D-02 0.159D+00-0.122D+00 0.772D+00 0.193D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.412D+00 0.588D+00 - Coeff: -0.610D-03 0.504D-01-0.387D-01 0.526D+00 0.463D+00 - Gap= 0.250 Goal= None Shift= 0.000 - Gap= -0.059 Goal= None Shift= 0.000 - RMSDP=4.73D-03 MaxDP=2.45D-01 DE=-2.20D-01 OVMax= 9.99D-01 - - Cycle 6 Pass 1 IDiag 1: - E= -118.433152770975 Delta-E= -0.378149339925 Rises=F Damp=F - DIIS: error= 3.24D-02 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.433152770975 IErMin= 4 ErrMin= 3.01D-02 - ErrMax= 3.24D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-02 BMatP= 2.62D-01 - IDIUse=3 WtCom= 6.76D-01 WtEn= 3.24D-01 - Coeff-Com: 0.269D-03-0.303D-01-0.547D-01 0.247D+00 0.241D+00 0.597D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.182D-03-0.205D-01-0.370D-01 0.167D+00 0.162D+00 0.728D+00 - Gap= 0.292 Goal= None Shift= 0.000 - Gap= 0.140 Goal= None Shift= 0.000 - RMSDP=1.35D-03 MaxDP=1.19D-01 DE=-3.78D-01 OVMax= 8.48D-02 - - Cycle 7 Pass 1 IDiag 1: - E= -118.444103963285 Delta-E= -0.010951192310 Rises=F Damp=F - DIIS: error= 8.67D-03 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -118.444103963285 IErMin= 7 ErrMin= 8.67D-03 - ErrMax= 8.67D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-03 BMatP= 2.80D-02 - IDIUse=3 WtCom= 9.13D-01 WtEn= 8.67D-02 - Coeff-Com: -0.370D-03 0.255D-01-0.176D-01 0.121D+00 0.729D-01 0.270D+00 - Coeff-Com: 0.528D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.100D+01 - Coeff: -0.338D-03 0.233D-01-0.160D-01 0.111D+00 0.665D-01 0.247D+00 - Coeff: 0.569D+00 - Gap= 0.267 Goal= None Shift= 0.000 - Gap= 0.160 Goal= None Shift= 0.000 - RMSDP=3.74D-04 MaxDP=1.68D-02 DE=-1.10D-02 OVMax= 2.53D-02 - - Cycle 8 Pass 1 IDiag 1: - E= -118.445317759092 Delta-E= -0.001213795807 Rises=F Damp=F - DIIS: error= 4.97D-03 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -118.445317759092 IErMin= 8 ErrMin= 4.97D-03 - ErrMax= 4.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-03 BMatP= 5.42D-03 - IDIUse=3 WtCom= 9.50D-01 WtEn= 4.97D-02 - Coeff-Com: -0.761D-03 0.131D-01 0.142D-01-0.916D-02 0.779D-03-0.141D+00 - Coeff-Com: 0.272D+00 0.851D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.119D+00 0.881D+00 - Coeff: -0.723D-03 0.124D-01 0.135D-01-0.871D-02 0.740D-03-0.134D+00 - Coeff: 0.264D+00 0.852D+00 - Gap= 0.273 Goal= None Shift= 0.000 - Gap= 0.207 Goal= None Shift= 0.000 - RMSDP=2.72D-04 MaxDP=1.70D-02 DE=-1.21D-03 OVMax= 1.62D-02 - - Cycle 9 Pass 1 IDiag 1: - E= -118.445846420740 Delta-E= -0.000528661648 Rises=F Damp=F - DIIS: error= 1.81D-03 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -118.445846420740 IErMin= 9 ErrMin= 1.81D-03 - ErrMax= 1.81D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-04 BMatP= 1.77D-03 - IDIUse=3 WtCom= 9.82D-01 WtEn= 1.81D-02 - Coeff-Com: -0.273D-03-0.258D-03 0.122D-02 0.489D-03-0.292D-03-0.112D+00 - Coeff-Com: 0.307D-01 0.477D+00 0.603D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.268D-03-0.253D-03 0.120D-02 0.481D-03-0.287D-03-0.110D+00 - Coeff: 0.302D-01 0.468D+00 0.611D+00 - Gap= 0.273 Goal= None Shift= 0.000 - Gap= 0.209 Goal= None Shift= 0.000 - RMSDP=9.89D-05 MaxDP=4.37D-03 DE=-5.29D-04 OVMax= 6.63D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -118.445955642188 Delta-E= -0.000109221448 Rises=F Damp=F - DIIS: error= 3.52D-04 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -118.445955642188 IErMin=10 ErrMin= 3.52D-04 - ErrMax= 3.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-05 BMatP= 3.79D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.52D-03 - Coeff-Com: -0.326D-05-0.726D-03-0.749D-03 0.428D-03-0.109D-02-0.886D-03 - Coeff-Com: -0.236D-01-0.250D-01 0.134D+00 0.918D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.325D-05-0.723D-03-0.746D-03 0.427D-03-0.108D-02-0.883D-03 - Coeff: -0.235D-01-0.249D-01 0.133D+00 0.918D+00 - Gap= 0.273 Goal= None Shift= 0.000 - Gap= 0.211 Goal= None Shift= 0.000 - RMSDP=2.17D-05 MaxDP=4.89D-04 DE=-1.09D-04 OVMax= 1.81D-03 - - Cycle 11 Pass 1 IDiag 1: - E= -118.445960932297 Delta-E= -0.000005290109 Rises=F Damp=F - DIIS: error= 1.40D-04 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -118.445960932297 IErMin=11 ErrMin= 1.40D-04 - ErrMax= 1.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-06 BMatP= 1.18D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03 - Coeff-Com: 0.448D-05-0.456D-03-0.170D-03 0.237D-03 0.328D-04 0.184D-01 - Coeff-Com: -0.396D-02-0.681D-01-0.689D-01 0.644D-01 0.106D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.447D-05-0.455D-03-0.170D-03 0.237D-03 0.328D-04 0.184D-01 - Coeff: -0.396D-02-0.680D-01-0.688D-01 0.643D-01 0.106D+01 - Gap= 0.273 Goal= None Shift= 0.000 - Gap= 0.211 Goal= None Shift= 0.000 - RMSDP=1.20D-05 MaxDP=4.41D-04 DE=-5.29D-06 OVMax= 1.02D-03 - - Cycle 12 Pass 1 IDiag 1: - E= -118.445962204213 Delta-E= -0.000001271916 Rises=F Damp=F - DIIS: error= 5.31D-05 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -118.445962204213 IErMin=12 ErrMin= 5.31D-05 - ErrMax= 5.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-07 BMatP= 1.48D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.802D-05-0.151D-03-0.256D-04 0.124D-04 0.340D-04-0.281D-03 - Coeff-Com: 0.167D-02 0.558D-02-0.523D-02-0.879D-01-0.799D-01 0.117D+01 - Coeff: 0.802D-05-0.151D-03-0.256D-04 0.124D-04 0.340D-04-0.281D-03 - Coeff: 0.167D-02 0.558D-02-0.523D-02-0.879D-01-0.799D-01 0.117D+01 - Gap= 0.273 Goal= None Shift= 0.000 - Gap= 0.211 Goal= None Shift= 0.000 - RMSDP=6.08D-06 MaxDP=1.29D-04 DE=-1.27D-06 OVMax= 6.23D-04 - - Cycle 13 Pass 1 IDiag 1: - E= -118.445962507584 Delta-E= -0.000000303371 Rises=F Damp=F - DIIS: error= 3.11D-05 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -118.445962507584 IErMin=13 ErrMin= 3.11D-05 - ErrMax= 3.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-08 BMatP= 1.77D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.273D-05-0.816D-05 0.130D-04-0.124D-03-0.389D-05-0.515D-02 - Coeff-Com: 0.840D-03 0.193D-01 0.218D-01-0.207D-01-0.323D+00 0.809D-01 - Coeff-Com: 0.123D+01 - Coeff: 0.273D-05-0.816D-05 0.130D-04-0.124D-03-0.389D-05-0.515D-02 - Coeff: 0.840D-03 0.193D-01 0.218D-01-0.207D-01-0.323D+00 0.809D-01 - Coeff: 0.123D+01 - Gap= 0.273 Goal= None Shift= 0.000 - Gap= 0.211 Goal= None Shift= 0.000 - RMSDP=4.47D-06 MaxDP=1.02D-04 DE=-3.03D-07 OVMax= 4.93D-04 - - Cycle 14 Pass 1 IDiag 1: - E= -118.445962608827 Delta-E= -0.000000101243 Rises=F Damp=F - DIIS: error= 9.82D-06 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -118.445962608827 IErMin=14 ErrMin= 9.82D-06 - ErrMax= 9.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-09 BMatP= 4.53D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.414D-06 0.103D-04-0.934D-05-0.307D-04 0.229D-04 0.783D-03 - Coeff-Com: -0.492D-03-0.403D-02-0.165D-02 0.268D-01 0.600D-01-0.265D+00 - Coeff-Com: -0.153D+00 0.134D+01 - Coeff: -0.414D-06 0.103D-04-0.934D-05-0.307D-04 0.229D-04 0.783D-03 - Coeff: -0.492D-03-0.403D-02-0.165D-02 0.268D-01 0.600D-01-0.265D+00 - Coeff: -0.153D+00 0.134D+01 - Gap= 0.273 Goal= None Shift= 0.000 - Gap= 0.211 Goal= None Shift= 0.000 - RMSDP=1.80D-06 MaxDP=3.76D-05 DE=-1.01D-07 OVMax= 1.92D-04 - - Cycle 15 Pass 1 IDiag 1: - E= -118.445962620062 Delta-E= -0.000000011235 Rises=F Damp=F - DIIS: error= 3.34D-06 at cycle 15 NSaved= 15. - NSaved=15 IEnMin=15 EnMin= -118.445962620062 IErMin=15 ErrMin= 3.34D-06 - ErrMax= 3.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 5.92D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.238D-06 0.742D-05 0.984D-06-0.295D-04 0.117D-04 0.302D-03 - Coeff-Com: -0.999D-04-0.154D-02-0.130D-02 0.678D-02 0.272D-01-0.545D-01 - Coeff-Com: -0.928D-01 0.237D+00 0.879D+00 - Coeff: -0.238D-06 0.742D-05 0.984D-06-0.295D-04 0.117D-04 0.302D-03 - Coeff: -0.999D-04-0.154D-02-0.130D-02 0.678D-02 0.272D-01-0.545D-01 - Coeff: -0.928D-01 0.237D+00 0.879D+00 - Gap= 0.273 Goal= None Shift= 0.000 - Gap= 0.211 Goal= None Shift= 0.000 - RMSDP=2.16D-07 MaxDP=4.83D-06 DE=-1.12D-08 OVMax= 1.82D-05 - - Cycle 16 Pass 1 IDiag 1: - E= -118.445962620421 Delta-E= -0.000000000360 Rises=F Damp=F - DIIS: error= 2.08D-06 at cycle 16 NSaved= 16. - NSaved=16 IEnMin=16 EnMin= -118.445962620421 IErMin=16 ErrMin= 2.08D-06 - ErrMax= 2.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-10 BMatP= 1.05D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.587D-07-0.467D-07 0.879D-06-0.144D-04 0.742D-05-0.248D-03 - Coeff-Com: 0.922D-04 0.945D-03 0.651D-03-0.280D-02-0.127D-01 0.302D-01 - Coeff-Com: 0.367D-01-0.156D+00-0.109D+00 0.121D+01 - Coeff: 0.587D-07-0.467D-07 0.879D-06-0.144D-04 0.742D-05-0.248D-03 - Coeff: 0.922D-04 0.945D-03 0.651D-03-0.280D-02-0.127D-01 0.302D-01 - Coeff: 0.367D-01-0.156D+00-0.109D+00 0.121D+01 - Gap= 0.273 Goal= None Shift= 0.000 - Gap= 0.211 Goal= None Shift= 0.000 - RMSDP=9.99D-08 MaxDP=4.66D-06 DE=-3.60D-10 OVMax= 4.06D-06 - - Cycle 17 Pass 1 IDiag 1: - E= -118.445962620539 Delta-E= -0.000000000117 Rises=F Damp=F - DIIS: error= 8.81D-07 at cycle 17 NSaved= 17. - NSaved=17 IEnMin=17 EnMin= -118.445962620539 IErMin=17 ErrMin= 8.81D-07 - ErrMax= 8.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-11 BMatP= 3.64D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.795D-07 0.792D-06 0.495D-06-0.423D-05 0.805D-06-0.482D-04 - Coeff-Com: 0.966D-05 0.158D-03 0.165D-03 0.156D-03-0.228D-02-0.208D-02 - Coeff-Com: 0.840D-02 0.983D-02-0.819D-01-0.305D+00 0.137D+01 - Coeff: -0.795D-07 0.792D-06 0.495D-06-0.423D-05 0.805D-06-0.482D-04 - Coeff: 0.966D-05 0.158D-03 0.165D-03 0.156D-03-0.228D-02-0.208D-02 - Coeff: 0.840D-02 0.983D-02-0.819D-01-0.305D+00 0.137D+01 - Gap= 0.273 Goal= None Shift= 0.000 - Gap= 0.211 Goal= None Shift= 0.000 - RMSDP=5.53D-08 MaxDP=2.79D-06 DE=-1.17D-10 OVMax= 2.38D-06 - - Cycle 18 Pass 1 IDiag 1: - E= -118.445962620562 Delta-E= -0.000000000023 Rises=F Damp=F - DIIS: error= 2.01D-07 at cycle 18 NSaved= 18. - NSaved=18 IEnMin=18 EnMin= -118.445962620562 IErMin=18 ErrMin= 2.01D-07 - ErrMax= 2.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-12 BMatP= 6.23D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.255D-07 0.146D-06-0.167D-07-0.649D-06 0.282D-06 0.114D-04 - Coeff-Com: -0.610D-05-0.592D-04-0.172D-04 0.431D-03 0.814D-03-0.431D-02 - Coeff-Com: -0.208D-02 0.214D-01 0.147D-02-0.215D+00 0.246D+00 0.951D+00 - Coeff: -0.255D-07 0.146D-06-0.167D-07-0.649D-06 0.282D-06 0.114D-04 - Coeff: -0.610D-05-0.592D-04-0.172D-04 0.431D-03 0.814D-03-0.431D-02 - Coeff: -0.208D-02 0.214D-01 0.147D-02-0.215D+00 0.246D+00 0.951D+00 - Gap= 0.273 Goal= None Shift= 0.000 - Gap= 0.211 Goal= None Shift= 0.000 - RMSDP=1.41D-08 MaxDP=6.56D-07 DE=-2.34D-11 OVMax= 5.55D-07 - - Cycle 19 Pass 1 IDiag 1: - E= -118.445962620564 Delta-E= -0.000000000002 Rises=F Damp=F - DIIS: error= 4.58D-08 at cycle 19 NSaved= 19. - NSaved=19 IEnMin=19 EnMin= -118.445962620564 IErMin=19 ErrMin= 4.58D-08 - ErrMax= 4.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-13 BMatP= 4.08D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.600D-09 0.420D-07-0.450D-07-0.321D-07 0.465D-07 0.581D-05 - Coeff-Com: -0.203D-05-0.255D-04-0.177D-04 0.918D-04 0.384D-03-0.797D-03 - Coeff-Com: -0.126D-02 0.388D-02 0.937D-02-0.174D-01-0.843D-01 0.168D+00 - Coeff-Com: 0.922D+00 - Coeff: 0.600D-09 0.420D-07-0.450D-07-0.321D-07 0.465D-07 0.581D-05 - Coeff: -0.203D-05-0.255D-04-0.177D-04 0.918D-04 0.384D-03-0.797D-03 - Coeff: -0.126D-02 0.388D-02 0.937D-02-0.174D-01-0.843D-01 0.168D+00 - Coeff: 0.922D+00 - Gap= 0.273 Goal= None Shift= 0.000 - Gap= 0.211 Goal= None Shift= 0.000 - RMSDP=3.32D-09 MaxDP=1.57D-07 DE=-1.65D-12 OVMax= 1.33D-07 - - SCF Done: E(UB3LYP) = -118.445962621 A.U. after 19 cycles - NFock= 19 Conv=0.33D-08 -V/T= 2.0056 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.177822750856D+02 PE=-4.190185047886D+02 EE= 1.101660774492D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:00:37 2021, MaxMem= 3355443200 cpu: 101.3 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:00:37 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l801.exe) - DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 - Range of M.O.s used for correlation: 1 96 - NBasis= 96 NAE= 13 NBE= 12 NFC= 0 NFV= 0 - NROrb= 96 NOA= 13 NOB= 12 NVA= 83 NVB= 84 - Leave Link 801 at Sat Jun 26 11:00:37 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l1101.exe) - Using compressed storage, NAtomX= 10. - Will process 11 centers per pass. - Leave Link 1101 at Sat Jun 26 11:00:37 2021, MaxMem= 3355443200 cpu: 3.9 - (Enter /Local/ce_dana/g09/l1102.exe) - Symmetrizing basis deriv contribution to polar: - IMax=3 JMax=2 DiffMx= 0.00D+00 - Leave Link 1102 at Sat Jun 26 11:00:37 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l1110.exe) - Forming Gx(P) for the SCF density, NAtomX= 10. - Integral derivatives from FoFJK, PRISM(SPDF). - Do as many integral derivatives as possible in FoFJK. - G2DrvN: MDV= 3355443016. - G2DrvN: will do 11 centers at a time, making 1 passes. - Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-12. - FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 3107 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - End of G2Drv F.D. properties file 721 does not exist. - End of G2Drv F.D. properties file 722 does not exist. - End of G2Drv F.D. properties file 788 does not exist. - Leave Link 1110 at Sat Jun 26 11:00:48 2021, MaxMem= 3355443200 cpu: 108.5 - (Enter /Local/ce_dana/g09/l1002.exe) - Minotr: UHF open shell wavefunction. - IDoAtm=1111111111 - Direct CPHF calculation. - Differentiating once with respect to nuclear coordinates. - Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. - Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. - NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. - MDV= 3355442904 using IRadAn= 1. - Generate precomputed XC quadrature information. - Keep R1 and R2 ints in memory in canonical form, NReq=22605745. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Solving linear equations simultaneously, MaxMat= 0. - There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. - 27 vectors produced by pass 0 Test12= 6.32D-15 3.03D-09 XBig12= 1.35D-01 8.87D-02. - AX will form 27 AO Fock derivatives at one time. - 27 vectors produced by pass 1 Test12= 6.32D-15 3.03D-09 XBig12= 1.79D-02 3.74D-02. - 27 vectors produced by pass 2 Test12= 6.32D-15 3.03D-09 XBig12= 1.23D-04 1.68D-03. - 27 vectors produced by pass 3 Test12= 6.32D-15 3.03D-09 XBig12= 2.08D-07 8.00D-05. - 25 vectors produced by pass 4 Test12= 6.32D-15 3.03D-09 XBig12= 2.41D-10 2.51D-06. - 13 vectors produced by pass 5 Test12= 6.32D-15 3.03D-09 XBig12= 4.12D-13 1.02D-07. - 2 vectors produced by pass 6 Test12= 6.32D-15 3.03D-09 XBig12= 2.04D-15 7.88D-09. - InvSVY: IOpt=1 It= 1 EMax= 1.67D-15 - Solved reduced A of dimension 148 with 27 vectors. - End of Minotr F.D. properties file 721 does not exist. - End of Minotr F.D. properties file 722 does not exist. - End of Minotr F.D. properties file 788 does not exist. - Leave Link 1002 at Sat Jun 26 11:01:01 2021, MaxMem= 3355443200 cpu: 124.1 - (Enter /Local/ce_dana/g09/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -10.17485 -10.16893 -10.16008 -0.78703 -0.68582 - Alpha occ. eigenvalues -- -0.55315 -0.46754 -0.42310 -0.41421 -0.37373 - Alpha occ. eigenvalues -- -0.34735 -0.32240 -0.25934 - Alpha virt. eigenvalues -- 0.01368 0.05228 0.07599 0.08556 0.11544 - Alpha virt. eigenvalues -- 0.12607 0.13849 0.23295 0.24949 0.29422 - Alpha virt. eigenvalues -- 0.31076 0.32124 0.33443 0.37952 0.42140 - Alpha virt. eigenvalues -- 0.43816 0.46956 0.51730 0.54779 0.57350 - Alpha virt. eigenvalues -- 0.58654 0.59729 0.61895 0.66532 0.69257 - Alpha virt. eigenvalues -- 0.79064 0.84596 0.87110 0.96415 1.05783 - Alpha virt. eigenvalues -- 1.11301 1.19342 1.25248 1.25249 1.25266 - Alpha virt. eigenvalues -- 1.36822 1.38087 1.40596 1.45072 1.47726 - Alpha virt. eigenvalues -- 1.50555 1.51654 1.56843 1.58858 1.60992 - Alpha virt. eigenvalues -- 1.71945 1.73523 1.74408 1.83003 1.86713 - Alpha virt. eigenvalues -- 2.00101 2.00534 2.04487 2.10447 2.11418 - Alpha virt. eigenvalues -- 2.15088 2.17584 2.25155 2.32389 2.32948 - Alpha virt. eigenvalues -- 2.36952 2.43840 2.45748 2.47481 2.52857 - Alpha virt. eigenvalues -- 2.55186 2.60389 2.66158 2.68443 2.78181 - Alpha virt. eigenvalues -- 2.84391 2.88724 3.04662 3.14869 3.45379 - Alpha virt. eigenvalues -- 3.69920 3.76548 3.81593 3.95068 4.29172 - Alpha virt. eigenvalues -- 23.69394 23.90622 24.26119 - Beta occ. eigenvalues -- -10.17485 -10.16892 -10.16008 -0.78703 -0.68581 - Beta occ. eigenvalues -- -0.55315 -0.46754 -0.42309 -0.41420 -0.37373 - Beta occ. eigenvalues -- -0.34735 -0.25934 - Beta virt. eigenvalues -- -0.04824 0.01371 0.05252 0.07599 0.08575 - Beta virt. eigenvalues -- 0.11645 0.12624 0.13850 0.23329 0.29419 - Beta virt. eigenvalues -- 0.30836 0.32124 0.33415 0.37929 0.38661 - Beta virt. eigenvalues -- 0.42151 0.43867 0.46962 0.51730 0.54793 - Beta virt. eigenvalues -- 0.57354 0.58694 0.59732 0.61896 0.66537 - Beta virt. eigenvalues -- 0.69257 0.79064 0.84597 0.87110 0.96416 - Beta virt. eigenvalues -- 1.05783 1.11301 1.19343 1.36823 1.38087 - Beta virt. eigenvalues -- 1.40596 1.45072 1.47724 1.48369 1.48370 - Beta virt. eigenvalues -- 1.49465 1.50561 1.51655 1.56843 1.58859 - Beta virt. eigenvalues -- 1.60992 1.71946 1.73524 1.74409 1.83012 - Beta virt. eigenvalues -- 1.86716 2.00125 2.00540 2.04518 2.10564 - Beta virt. eigenvalues -- 2.11422 2.17512 2.25152 2.32360 2.32931 - Beta virt. eigenvalues -- 2.36888 2.43127 2.44861 2.45892 2.47504 - Beta virt. eigenvalues -- 2.53060 2.55187 2.60391 2.66160 2.68444 - Beta virt. eigenvalues -- 2.78182 2.84391 2.88724 3.04663 3.14870 - Beta virt. eigenvalues -- 3.45379 3.69920 3.76547 3.81593 3.95068 - Beta virt. eigenvalues -- 4.29172 23.69394 23.90622 24.26119 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 C 4.823382 0.369795 -0.064819 0.397436 0.406317 0.397309 - 2 C 0.369795 4.902548 0.657070 -0.035567 -0.038976 -0.035529 - 3 C -0.064819 0.657070 4.842484 0.000770 -0.005126 0.000600 - 4 H 0.397436 -0.035567 0.000770 0.585558 -0.027829 -0.032956 - 5 H 0.406317 -0.038976 -0.005126 -0.027829 0.573958 -0.027758 - 6 H 0.397309 -0.035529 0.000600 -0.032956 -0.027758 0.585065 - 7 H -0.047400 0.407570 -0.038772 -0.002849 0.007069 -0.002709 - 8 H -0.000015 -0.000001 -0.000000 -0.000002 -0.000000 0.000223 - 9 H -0.012096 -0.040434 0.407958 0.000196 0.005586 0.000198 - 10 H 0.007509 -0.033307 0.406892 -0.000411 0.000005 -0.000409 - 7 8 9 10 - 1 C -0.047400 -0.000015 -0.012096 0.007509 - 2 C 0.407570 -0.000001 -0.040434 -0.033307 - 3 C -0.038772 -0.000000 0.407958 0.406892 - 4 H -0.002849 -0.000002 0.000196 -0.000411 - 5 H 0.007069 -0.000000 0.005586 0.000005 - 6 H -0.002709 0.000223 0.000198 -0.000409 - 7 H 0.583057 -0.000000 0.008528 -0.012298 - 8 H -0.000000 0.999620 -0.000000 -0.000000 - 9 H 0.008528 -0.000000 0.575479 -0.042226 - 10 H -0.012298 -0.000000 -0.042226 0.569757 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 C 0.000742 -0.000102 -0.000017 -0.000065 -0.000011 0.000039 - 2 C -0.000102 -0.000070 0.000019 -0.000022 -0.000018 0.000166 - 3 C -0.000017 0.000019 0.000049 0.000006 0.000007 -0.000006 - 4 H -0.000065 -0.000022 0.000006 -0.000036 -0.000015 0.000154 - 5 H -0.000011 -0.000018 0.000007 -0.000015 -0.000052 0.000078 - 6 H 0.000039 0.000166 -0.000006 0.000154 0.000078 -0.001001 - 7 H 0.000003 -0.000008 0.000005 -0.000006 -0.000002 0.000010 - 8 H -0.000023 0.000000 0.000000 -0.000001 -0.000000 0.000190 - 9 H -0.000001 0.000002 -0.000001 0.000000 0.000001 -0.000002 - 10 H 0.000001 -0.000003 0.000003 -0.000000 -0.000000 0.000002 - 7 8 9 10 - 1 C 0.000003 -0.000023 -0.000001 0.000001 - 2 C -0.000008 0.000000 0.000002 -0.000003 - 3 C 0.000005 0.000000 -0.000001 0.000003 - 4 H -0.000006 -0.000001 0.000000 -0.000000 - 5 H -0.000002 -0.000000 0.000001 -0.000000 - 6 H 0.000010 0.000190 -0.000002 0.000002 - 7 H 0.000004 -0.000000 0.000001 -0.000003 - 8 H -0.000000 0.999606 -0.000000 0.000000 - 9 H 0.000001 -0.000000 -0.000001 -0.000000 - 10 H -0.000003 0.000000 -0.000000 0.000000 - Mulliken charges and spin densities: - 1 2 - 1 C -0.277419 0.000566 - 2 C -0.153171 -0.000037 - 3 C -0.207057 0.000066 - 4 H 0.115652 0.000015 - 5 H 0.106753 -0.000012 - 6 H 0.115966 -0.000371 - 7 H 0.097803 0.000003 - 8 H 0.000174 0.999772 - 9 H 0.096810 -0.000002 - 10 H 0.104489 -0.000001 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 C 0.061126 0.999970 - 2 C -0.055368 -0.000034 - 3 C -0.005758 0.000063 - APT charges: - 1 - 1 C -0.948229 - 2 C -0.537884 - 3 C -0.617744 - 4 H 0.379163 - 5 H 0.282748 - 6 H 0.335244 - 7 H 0.340500 - 8 H 0.001036 - 9 H 0.300507 - 10 H 0.464659 - Sum of APT charges = -0.00000 - APT charges with hydrogens summed into heavy atoms: - 1 - 1 C 0.049962 - 2 C -0.197384 - 3 C 0.147422 - Electronic spatial extent (au): = 328.5525 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -0.3378 Y= -0.1782 Z= -0.0689 Tot= 0.3880 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -21.3667 YY= -22.6240 ZZ= -20.5629 - XY= 0.9613 XZ= -0.1222 YZ= 0.4947 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 0.1512 YY= -1.1061 ZZ= 0.9550 - XY= 0.9613 XZ= -0.1222 YZ= 0.4947 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 8.9834 YYY= -5.9947 ZZZ= 0.5251 XYY= 1.8695 - XXY= 1.3445 XXZ= -1.0824 XZZ= 3.6339 YZZ= -1.0123 - YYZ= 0.1419 XYZ= 0.1922 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -404.9584 YYYY= -108.1372 ZZZZ= -54.4246 XXXY= 23.6061 - XXXZ= -3.6321 YYYX= 20.5412 YYYZ= 1.4183 ZZZX= -2.4000 - ZZZY= 2.4668 XXYY= -86.4616 XXZZ= -77.5640 YYZZ= -28.6195 - XXYZ= -0.2860 YYXZ= -0.5249 ZZXY= 7.2169 - N-N= 7.262418963321D+01 E-N=-4.190185030540D+02 KE= 1.177822750856D+02 - Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 - Approx polarizability: 57.644 14.016 40.919 7.602 6.938 48.016 - Isotropic Fermi Contact Couplings - Atom a.u. MegaHertz Gauss 10(-4) cm-1 - 1 C(13) 0.00002 0.01854 0.00662 0.00618 - 2 C(13) -0.00000 -0.00088 -0.00031 -0.00029 - 3 C(13) 0.00001 0.00678 0.00242 0.00226 - 4 H(1) -0.00000 -0.00078 -0.00028 -0.00026 - 5 H(1) -0.00000 -0.01028 -0.00367 -0.00343 - 6 H(1) -0.00000 -0.01649 -0.00588 -0.00550 - 7 H(1) 0.00000 0.00184 0.00066 0.00061 - 8 H(1) 0.29698 1327.46663 473.67309 442.79521 - 9 H(1) -0.00000 -0.00221 -0.00079 -0.00074 - 10 H(1) 0.00000 0.00037 0.00013 0.00012 - -------------------------------------------------------- - Center ---- Spin Dipole Couplings ---- - 3XX-RR 3YY-RR 3ZZ-RR - -------------------------------------------------------- - 1 Atom 0.001227 -0.000175 -0.001052 - 2 Atom 0.000976 -0.000376 -0.000601 - 3 Atom 0.000758 -0.000298 -0.000459 - 4 Atom 0.000459 0.000261 -0.000720 - 5 Atom 0.000952 -0.000263 -0.000689 - 6 Atom 0.001965 -0.000142 -0.001822 - 7 Atom 0.000765 -0.000290 -0.000475 - 8 Atom 0.000007 -0.000000 -0.000006 - 9 Atom 0.000724 -0.000361 -0.000364 - 10 Atom 0.000602 -0.000285 -0.000318 - -------------------------------------------------------- - XY XZ YZ - -------------------------------------------------------- - 1 Atom -0.001507 0.000331 -0.000206 - 2 Atom -0.000620 -0.000070 0.000034 - 3 Atom -0.000335 0.000077 -0.000034 - 4 Atom -0.001062 0.000086 -0.000068 - 5 Atom -0.001124 0.000640 -0.000375 - 6 Atom -0.002530 0.000006 -0.000002 - 7 Atom -0.000571 -0.000291 0.000126 - 8 Atom -0.000009 0.000000 -0.000000 - 9 Atom -0.000267 0.000254 -0.000057 - 10 Atom -0.000170 -0.000019 0.000002 - -------------------------------------------------------- - - - --------------------------------------------------------------------------------- - Anisotropic Spin Dipole Couplings in Principal Axis System - --------------------------------------------------------------------------------- - - Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes - - Baa -0.0011 -0.153 -0.054 -0.051 0.5455 0.8297 -0.1181 - 1 C(13) Bbb -0.0011 -0.147 -0.053 -0.049 -0.0347 0.1632 0.9860 - Bcc 0.0022 0.300 0.107 0.100 0.8374 -0.5338 0.1178 - - Baa -0.0006 -0.083 -0.030 -0.028 0.3238 0.8740 -0.3623 - 2 C(13) Bbb -0.0006 -0.081 -0.029 -0.027 0.1687 0.3235 0.9311 - Bcc 0.0012 0.164 0.058 0.055 0.9310 -0.3626 -0.0427 - - Baa -0.0005 -0.063 -0.022 -0.021 -0.0146 0.1728 0.9849 - 3 C(13) Bbb -0.0004 -0.053 -0.019 -0.018 0.2857 0.9446 -0.1615 - Bcc 0.0009 0.115 0.041 0.039 0.9582 -0.2790 0.0632 - - Baa -0.0007 -0.388 -0.139 -0.130 -0.2665 -0.2216 0.9380 - 4 H(1) Bbb -0.0007 -0.376 -0.134 -0.125 0.6195 0.7061 0.3429 - Bcc 0.0014 0.764 0.273 0.255 0.7383 -0.6725 0.0509 - - Baa -0.0009 -0.499 -0.178 -0.166 0.5478 0.8169 -0.1805 - 5 H(1) Bbb -0.0009 -0.483 -0.172 -0.161 -0.1412 0.3030 0.9425 - Bcc 0.0018 0.981 0.350 0.327 0.8246 -0.4908 0.2813 - - Baa -0.0018 -0.976 -0.348 -0.326 0.5476 0.8208 -0.1627 - 6 H(1) Bbb -0.0018 -0.972 -0.347 -0.324 0.0893 0.1360 0.9867 - Bcc 0.0037 1.948 0.695 0.650 0.8320 -0.5548 0.0011 - - Baa -0.0005 -0.288 -0.103 -0.096 0.3979 0.5282 0.7501 - 7 H(1) Bbb -0.0005 -0.287 -0.103 -0.096 0.1888 0.7530 -0.6304 - Bcc 0.0011 0.576 0.206 0.192 0.8978 -0.3925 -0.1998 - - Baa -0.0000 -0.003 -0.001 -0.001 -0.0442 -0.0646 0.9969 - 8 H(1) Bbb -0.0000 -0.003 -0.001 -0.001 0.5527 0.8297 0.0783 - Bcc 0.0000 0.007 0.002 0.002 0.8322 -0.5545 0.0010 - - Baa -0.0004 -0.226 -0.081 -0.075 0.2961 0.8392 -0.4561 - 9 H(1) Bbb -0.0004 -0.223 -0.080 -0.074 -0.0761 0.4967 0.8646 - Bcc 0.0008 0.450 0.160 0.150 0.9521 -0.2213 0.2109 - - Baa -0.0003 -0.170 -0.061 -0.057 0.1094 0.4957 0.8616 - 10 H(1) Bbb -0.0003 -0.168 -0.060 -0.056 0.1470 0.8492 -0.5072 - Bcc 0.0006 0.338 0.121 0.113 0.9831 -0.1822 -0.0201 - - - --------------------------------------------------------------------------------- - - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Sat Jun 26 11:01:01 2021, MaxMem= 3355443200 cpu: 2.3 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral second derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:01:02 2021, MaxMem= 3355443200 cpu: 4.4 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:01:02 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral second derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 100147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 100147 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:01:13 2021, MaxMem= 3355443200 cpu: 106.4 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.32884579D-01-7.00982263D-02-2.70920557D-02 - Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 - 0.00000000D+00 0.00000000D+00 0.00000000D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.001364313 0.000683488 -0.004479622 - 2 6 -0.000810537 -0.000869374 0.005793663 - 3 6 -0.001307695 -0.000128768 0.000231242 - 4 1 -0.002384972 0.003002970 0.000826193 - 5 1 0.003489114 -0.000182632 0.003052652 - 6 1 -0.001970182 -0.003378641 -0.000033676 - 7 1 -0.003520269 0.000384500 -0.003928726 - 8 1 0.000001766 0.000004060 -0.000001005 - 9 1 0.004012529 -0.000340684 0.004221963 - 10 1 0.001125933 0.000825083 -0.005682683 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.005793663 RMS 0.002630749 - Force constants in Cartesian coordinates: - 1 2 3 4 5 - 1 0.543020D+00 - 2 -0.212388D-02 0.509628D+00 - 3 0.284707D-01 0.341494D-02 0.497797D+00 - 4 -0.984762D-01 -0.673834D-02 0.395365D-01 0.824007D+00 - 5 -0.583708D-02 -0.745640D-01 0.206717D-01 0.418807D-01 0.161969D+00 - 6 0.328125D-01 0.201806D-01 -0.208921D+00 -0.434367D-01 -0.576748D-01 - 7 -0.111869D-01 -0.230727D-02 0.944999D-02 -0.512661D+00 -0.392581D-01 - 8 -0.560197D-02 0.689155D-02 0.283723D-02 -0.392771D-01 -0.555835D-01 - 9 0.338727D-01 0.415585D-02 -0.964571D-02 0.107798D+00 0.176033D-01 - 10 -0.136830D+00 0.111998D+00 0.361893D-01 -0.986639D-02 0.611577D-02 - 11 0.111639D+00 -0.178485D+00 -0.479066D-01 -0.473925D-02 0.635886D-02 - 12 0.379031D-01 -0.491632D-01 -0.651044D-01 0.221934D-01 -0.231010D-01 - 13 -0.192569D+00 0.769763D-02 -0.122244D+00 0.911031D-02 -0.345363D-03 - 14 0.729894D-02 -0.491249D-01 0.626965D-02 0.396841D-02 -0.105539D-02 - 15 -0.119311D+00 0.647356D-02 -0.151221D+00 -0.254646D-01 0.132006D-02 - 16 -0.110339D+00 -0.107720D+00 0.305941D-02 -0.910920D-02 -0.876520D-02 - 17 -0.107807D+00 -0.221750D+00 0.113932D-01 -0.229241D-02 -0.123931D-02 - 18 0.471454D-02 0.129428D-01 -0.481391D-01 0.194519D-01 0.277333D-01 - 19 0.860642D-02 -0.791027D-03 0.848766D-02 -0.177595D+00 0.910555D-02 - 20 0.316340D-02 0.211748D-02 0.318973D-02 0.965800D-02 -0.442316D-01 - 21 -0.207671D-01 0.159434D-02 -0.180153D-01 -0.124884D+00 0.122317D-01 - 22 0.000000D+00 -0.154289D-05 0.000000D+00 0.000000D+00 0.000000D+00 - 23 0.000000D+00 -0.255814D-05 0.385869D-05 0.171233D-05 0.000000D+00 - 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 25 0.143242D-02 0.755021D-03 -0.185829D-02 -0.201260D-01 0.176505D-02 - 26 0.297730D-03 -0.786662D-02 -0.136718D-02 -0.218512D-02 0.585667D-02 - 27 0.162317D-02 -0.119255D-02 0.150929D-02 0.602620D-02 0.181259D-03 - 28 -0.365766D-02 -0.767959D-03 -0.109259D-02 -0.528327D-02 -0.466112D-02 - 29 -0.102865D-02 0.131560D-01 0.149350D-02 -0.276651D-03 0.248940D-02 - 30 0.681841D-03 0.159327D-02 0.174036D-02 -0.121993D-02 0.103401D-02 - 6 7 8 9 10 - 6 0.562333D+00 - 7 0.107613D+00 0.805571D+00 - 8 0.175846D-01 0.451798D-01 0.121412D+00 - 9 -0.139033D+00 -0.576236D-01 -0.717661D-01 0.620077D+00 - 10 0.543135D-02 0.139445D-02 0.131974D-05 0.188005D-02 0.148622D+00 - 11 0.152345D-02 -0.833276D-03 -0.148546D-03 0.540629D-03 -0.122745D+00 - 12 -0.875099D-02 -0.777907D-03 0.722052D-03 -0.351397D-02 -0.461151D-01 - 13 0.710146D-02 0.154832D-02 -0.585255D-04 0.128521D-02 -0.142064D-01 - 14 0.328694D-02 0.309897D-03 -0.436120D-03 -0.275589D-03 0.175639D-01 - 15 -0.219372D-01 -0.139231D-02 -0.401337D-03 0.205877D-02 0.699787D-02 - 16 0.347514D-02 0.130217D-02 -0.333800D-03 0.182340D-02 0.105508D-01 - 17 0.126082D-02 0.117466D-02 0.206567D-04 0.597385D-03 -0.123206D-01 - 18 -0.193368D-02 -0.496716D-03 0.154127D-03 -0.353079D-02 -0.496267D-02 - 19 -0.120899D+00 -0.212672D-01 0.177741D-02 -0.242069D-01 0.418166D-03 - 20 0.124750D-01 -0.245296D-02 0.642973D-02 -0.148093D-02 -0.352004D-03 - 21 -0.183313D+00 0.718031D-02 0.203105D-03 0.773691D-02 0.252236D-03 - 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 23 -0.323945D-05 -0.119689D-05 0.000000D+00 0.000000D+00 0.000000D+00 - 24 0.134331D-05 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 25 -0.234517D-01 -0.191304D+00 0.831212D-02 -0.123843D+00 0.174317D-03 - 26 -0.142802D-02 0.890541D-02 -0.377968D-01 0.122102D-01 0.104670D-02 - 27 0.683874D-02 -0.128317D+00 0.119713D-01 -0.177150D+00 0.115939D-03 - 28 0.313546D-01 -0.733961D-01 -0.999925D-02 0.590146D-01 -0.257311D-03 - 29 0.279458D-02 -0.107170D-01 -0.407891D-01 0.384144D-01 -0.130808D-02 - 30 -0.528388D-02 0.643639D-01 0.386950D-01 -0.296998D+00 0.211128D-03 - 11 12 13 14 15 - 11 0.194920D+00 - 12 0.527549D-01 0.705850D-01 - 13 -0.549409D-03 -0.116399D-01 0.207624D+00 - 14 -0.466300D-03 0.161728D-01 -0.804179D-02 0.471494D-01 - 15 0.784683D-03 0.603064D-02 0.132776D+00 -0.814237D-02 0.167409D+00 - 16 0.171450D-01 -0.151917D-02 -0.120810D-01 -0.204549D-01 0.205836D-02 - 17 -0.219817D-01 0.733704D-03 0.164777D-02 0.224012D-02 -0.974637D-03 - 18 -0.713231D-02 0.586673D-04 -0.928108D-02 -0.181542D-01 0.118131D-02 - 19 0.248969D-03 -0.839689D-03 0.108745D-03 -0.467630D-03 0.276066D-02 - 20 0.261944D-03 0.529511D-03 -0.468511D-03 0.169240D-02 0.989564D-03 - 21 -0.682157D-03 0.662025D-03 0.270170D-02 0.101869D-02 -0.449681D-02 - 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 25 -0.734296D-04 0.142869D-03 0.247098D-03 -0.179316D-03 0.140015D-02 - 26 0.183163D-03 -0.829955D-03 0.781360D-04 0.188092D-03 0.353597D-04 - 27 0.494192D-04 -0.738120D-04 -0.615110D-03 -0.682446D-04 0.390749D-03 - 28 -0.928254D-04 0.652309D-03 0.217569D-03 0.237534D-05 0.174539D-03 - 29 -0.642069D-03 0.218090D-02 0.400086D-04 -0.187206D-03 -0.851129D-04 - 30 0.675268D-04 0.106840D-03 -0.852479D-04 -0.107887D-03 0.584460D-03 - 16 17 18 19 20 - 16 0.119418D+00 - 17 0.119663D+00 0.242481D+00 - 18 -0.956199D-02 -0.135230D-01 0.520757D-01 - 19 0.381417D-03 -0.169886D-04 -0.806382D-03 0.192694D+00 - 20 0.281419D-03 0.267124D-03 -0.738986D-03 -0.914783D-02 0.296137D-01 - 21 0.265234D-03 0.607864D-03 0.637007D-03 0.133124D+00 -0.153278D-01 - 22 0.000000D+00 0.168953D-05 0.000000D+00 0.000000D+00 0.000000D+00 - 23 0.000000D+00 0.701972D-05 -0.353972D-05 0.000000D+00 0.000000D+00 - 24 0.000000D+00 -0.248266D-05 0.000000D+00 0.000000D+00 0.000000D+00 - 25 0.268056D-03 0.707787D-04 0.697199D-04 -0.438161D-02 -0.113678D-02 - 26 -0.102810D-02 -0.146289D-03 0.848782D-03 -0.110902D-02 0.113170D-01 - 27 -0.158790D-03 -0.557406D-04 0.145710D-03 0.191970D-02 0.151854D-02 - 28 -0.390599D-03 -0.121064D-03 0.873301D-03 0.103489D-02 0.455239D-03 - 29 0.121276D-02 0.101935D-03 -0.212705D-02 0.400573D-03 -0.746789D-02 - 30 0.557926D-03 -0.371009D-04 -0.495279D-03 0.460790D-03 -0.115465D-02 - 21 22 23 24 25 - 21 0.194631D+00 - 22 0.000000D+00 0.000000D+00 - 23 0.000000D+00 0.000000D+00 -0.302408D-05 - 24 0.000000D+00 0.000000D+00 0.116449D-05 0.000000D+00 - 25 0.204592D-02 0.000000D+00 0.000000D+00 0.000000D+00 0.206436D+00 - 26 0.153254D-02 0.000000D+00 0.000000D+00 0.000000D+00 -0.894397D-02 - 27 0.103738D-02 0.000000D+00 0.000000D+00 0.000000D+00 0.138995D+00 - 28 0.820489D-04 0.000000D+00 0.000000D+00 0.000000D+00 0.725372D-02 - 29 -0.117860D-02 0.000000D+00 0.000000D+00 0.000000D+00 -0.569524D-03 - 30 0.112062D-02 0.000000D+00 0.000000D+00 0.000000D+00 0.649960D-02 - 26 27 28 29 30 - 26 0.268255D-01 - 27 -0.133641D-01 0.180663D+00 - 28 0.293822D-02 -0.195889D-01 0.744788D-01 - 29 0.143911D-02 0.960193D-03 0.122466D-01 0.319000D-01 - 30 0.236244D-02 -0.133610D-01 -0.714700D-01 -0.424528D-01 0.312586D+00 - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Force constants in internal coordinates: - 1 2 3 4 5 - 1 0.305902D+00 - 2 0.813368D-02 0.316614D+00 - 3 0.513411D-02 0.278193D-02 0.322268D+00 - 4 0.818959D-02 0.401479D-02 0.279066D-02 0.316539D+00 - 5 0.163731D-01 -0.957157D-03 0.886495D-03 -0.979067D-03 0.613189D+00 - 6 0.614293D-02 0.585058D-03 -0.647015D-03 0.578086D-03 0.779533D-02 - 7 0.413913D-03 -0.893470D-04 0.678763D-03 -0.863923D-04 0.737798D-02 - 8 -0.544965D-03 0.254671D-03 -0.237657D-03 0.253560D-03 0.592099D-02 - 9 -0.216775D-05 0.000000D+00 0.000000D+00 0.383502D-05 0.197075D-05 - 10 0.103954D-01 0.220652D-02 -0.325743D-02 -0.587747D-02 0.159770D-02 - 11 0.104573D-01 -0.297133D-02 0.191975D-02 -0.531385D-02 -0.290485D-02 - 12 0.118518D-01 -0.582565D-02 -0.534584D-02 0.309091D-02 0.227662D-02 - 13 -0.783162D-02 0.347092D-02 0.373645D-02 -0.195623D-02 0.121621D-03 - 14 -0.149234D-01 0.525248D-02 -0.156606D-02 0.576951D-02 -0.120619D-02 - 15 -0.120398D-01 -0.164560D-02 0.473916D-02 0.492157D-02 0.121641D-03 - 16 0.193735D-01 0.304735D-02 -0.538768D-02 0.300412D-02 0.130512D-01 - 17 0.528055D-02 -0.133586D-02 0.482346D-02 -0.129691D-02 -0.243290D-01 - 18 -0.246540D-01 -0.171153D-02 0.564217D-03 -0.170718D-02 0.112778D-01 - 19 -0.427060D-02 -0.375109D-03 0.100789D-02 -0.367900D-03 0.968190D-02 - 20 0.449786D-02 0.458702D-03 -0.136970D-03 0.452107D-03 0.117490D-01 - 21 -0.227258D-03 -0.836266D-04 -0.870915D-03 -0.841739D-04 -0.214309D-01 - 22 0.156567D-05 0.487744D-05 0.808656D-05 0.477219D-05 -0.392602D-05 - 23 -0.287909D-02 -0.668602D-05 -0.376472D-02 0.530216D-02 0.564699D-03 - 24 -0.286866D-02 -0.523218D-03 -0.376951D-02 0.582236D-02 0.568904D-03 - 25 0.148112D-02 0.391350D-02 0.586641D-04 -0.489403D-02 -0.161592D-03 - 26 0.149155D-02 0.339697D-02 0.538733D-04 -0.437384D-02 -0.157386D-03 - 27 0.147053D-02 -0.424026D-02 0.371487D-02 -0.114006D-03 -0.416859D-03 - 28 0.148096D-02 -0.475679D-02 0.371008D-02 0.406192D-03 -0.412654D-03 - 29 -0.802742D-03 0.370989D-02 -0.339209D-02 -0.131270D-03 0.153274D-02 - 30 -0.109608D-01 0.110459D-02 0.463792D-02 0.162573D-02 -0.971459D-03 - 31 0.117612D-01 -0.481522D-02 -0.124641D-02 -0.149427D-02 -0.553776D-03 - 32 0.271846D-04 -0.912977D-03 -0.142333D-04 0.918391D-03 -0.109508D-04 - 33 0.226582D-04 -0.106518D-02 -0.117081D-04 0.106923D-02 0.000000D+00 - 34 0.150554D-04 -0.384793D-03 -0.952200D-05 0.386406D-03 -0.136009D-04 - 35 0.105289D-04 -0.536998D-03 -0.699679D-05 0.537247D-03 -0.339471D-05 - 6 7 8 9 10 - 6 0.327796D+00 - 7 -0.218259D-03 0.333934D+00 - 8 0.947434D-03 0.203269D-02 0.338752D+00 - 9 0.000000D+00 0.000000D+00 0.000000D+00 -0.320428D-05 - 10 -0.416003D-03 -0.150751D-03 0.506605D-03 -0.110170D-05 0.630640D-01 - 11 0.282438D-02 0.129208D-02 -0.779087D-03 0.000000D+00 -0.118050D-01 - 12 -0.791853D-03 -0.288709D-03 0.666632D-03 0.000000D+00 -0.240545D-01 - 13 -0.742136D-03 -0.440335D-03 0.143183D-03 0.000000D+00 -0.189947D-01 - 14 0.128498D-04 0.109924D-03 -0.681021D-03 0.000000D+00 -0.262127D-01 - 15 -0.103557D-02 -0.593156D-03 0.131900D-03 0.000000D+00 0.165097D-01 - 16 -0.129296D-01 -0.530234D-02 0.490634D-02 0.122828D-05 0.647562D-02 - 17 0.609017D-02 -0.310074D-03 -0.164075D-02 0.000000D+00 -0.534661D-02 - 18 0.683941D-02 0.561241D-02 -0.326560D-02 0.000000D+00 -0.112920D-02 - 19 0.422982D-02 0.635814D-02 -0.116083D-01 0.000000D+00 -0.359838D-03 - 20 -0.319737D-02 -0.123552D-01 0.526031D-02 0.000000D+00 0.760486D-03 - 21 -0.103244D-02 0.599703D-02 0.634796D-02 0.000000D+00 -0.401047D-03 - 22 0.000000D+00 -0.123167D-04 0.000000D+00 0.691123D-05 0.417549D-05 - 23 -0.487173D-03 -0.121297D-03 -0.331242D-04 0.000000D+00 -0.505448D-02 - 24 -0.489863D-03 -0.120636D-03 -0.334158D-04 0.000000D+00 -0.744843D-02 - 25 0.210572D-03 0.967167D-04 -0.328968D-04 0.000000D+00 0.628957D-02 - 26 0.207881D-03 0.973770D-04 -0.331884D-04 0.000000D+00 0.389562D-02 - 27 0.272357D-03 0.236293D-04 0.639079D-04 0.000000D+00 0.264161D-02 - 28 0.269666D-03 0.242896D-04 0.636163D-04 0.000000D+00 0.247663D-03 - 29 -0.109307D-02 -0.436642D-03 0.343684D-03 0.000000D+00 0.218303D-01 - 30 -0.137665D-03 -0.155250D-03 -0.231712D-03 0.000000D+00 -0.246083D-01 - 31 0.123079D-02 0.593659D-03 -0.113803D-03 0.000000D+00 0.277856D-02 - 32 -0.341105D-05 -0.150884D-05 -0.182162D-05 0.000000D+00 -0.264185D-02 - 33 -0.307389D-05 -0.126870D-05 -0.291230D-05 0.000000D+00 -0.448551D-02 - 34 0.000000D+00 -0.189077D-05 -0.161258D-05 0.000000D+00 -0.193595D-03 - 35 0.000000D+00 -0.165063D-05 -0.270326D-05 0.000000D+00 -0.203726D-02 - 11 12 13 14 15 - 11 0.664090D-01 - 12 -0.286385D-01 0.969393D-01 - 13 -0.196480D-01 0.194270D-01 0.307562D-01 - 14 0.175112D-01 -0.328633D-01 -0.549959D-02 0.491942D-01 - 15 -0.264085D-01 -0.327688D-01 -0.475382D-02 0.341603D-03 0.497502D-01 - 16 -0.104917D-01 0.893524D-02 0.102594D-02 -0.691609D-02 0.876559D-03 - 17 0.123781D-01 -0.780255D-02 -0.202166D-02 0.500289D-02 -0.239602D-02 - 18 -0.188645D-02 -0.113248D-02 0.995779D-03 0.191319D-02 0.151939D-02 - 19 0.240990D-03 -0.463383D-03 0.442222D-04 0.463318D-03 0.104779D-03 - 20 -0.361489D-03 0.986535D-03 -0.246592D-03 -0.814058D-03 -0.396107D-03 - 21 0.120457D-03 -0.522678D-03 0.202487D-03 0.350735D-03 0.291180D-03 - 22 -0.529538D-05 0.207338D-04 0.366426D-05 -0.563385D-05 -0.185289D-04 - 23 -0.527647D-02 0.421519D-02 -0.671148D-02 0.122348D-01 0.126742D-02 - 24 -0.552001D-02 0.709282D-02 -0.589515D-02 0.121952D-01 0.245529D-03 - 25 0.692613D-02 -0.724780D-02 0.592218D-02 -0.938466D-03 -0.114336D-01 - 26 0.668260D-02 -0.437016D-02 0.673850D-02 -0.978058D-03 -0.124555D-01 - 27 -0.117190D-02 -0.156461D-02 -0.127554D-03 -0.112595D-01 0.112874D-01 - 28 -0.141544D-02 0.131302D-02 0.688773D-03 -0.112991D-01 0.102655D-01 - 29 -0.222696D-01 0.612937D-03 -0.221726D-04 -0.705512D-02 0.733095D-02 - 30 -0.232037D-02 -0.555183D-02 0.153077D-01 0.130462D-01 0.595602D-02 - 31 0.245953D-01 0.492627D-02 -0.152882D-01 -0.598306D-02 -0.132852D-01 - 32 -0.334406D-03 0.315440D-02 0.580238D-03 -0.190635D-04 -0.738464D-03 - 33 -0.531763D-03 0.535239D-02 0.112512D-02 -0.415259D-04 -0.141995D-02 - 34 -0.860109D-04 0.212002D-03 -0.254405D-03 0.212948D-04 0.306712D-03 - 35 -0.283369D-03 0.240999D-02 0.290478D-03 -0.116763D-05 -0.374777D-03 - 16 17 18 19 20 - 16 0.113053D+00 - 17 -0.552883D-01 0.899594D-01 - 18 -0.577646D-01 -0.346711D-01 0.924357D-01 - 19 -0.765239D-02 -0.202567D-02 0.967806D-02 0.798520D-01 - 20 0.922058D-02 -0.109431D-02 -0.812627D-02 -0.444994D-01 0.798245D-01 - 21 -0.156819D-02 0.311997D-02 -0.155179D-02 -0.353525D-01 -0.353250D-01 - 22 -0.152495D-04 0.113564D-04 0.389357D-05 -0.701859D-05 0.289863D-05 - 23 0.871093D-03 -0.145242D-02 0.581067D-03 0.219349D-04 0.485879D-04 - 24 0.872149D-03 -0.144585D-02 0.574037D-03 0.255303D-04 0.469905D-04 - 25 -0.516181D-03 0.736813D-03 -0.220953D-03 -0.583740D-05 0.131371D-04 - 26 -0.515125D-03 0.743385D-03 -0.227982D-03 -0.224199D-05 0.115397D-04 - 27 -0.388334D-03 0.743728D-03 -0.355676D-03 -0.280061D-04 -0.566805D-04 - 28 -0.387278D-03 0.750300D-03 -0.362705D-03 -0.244107D-04 -0.582779D-04 - 29 0.516933D-02 -0.557808D-02 0.408695D-03 -0.161584D-03 0.356209D-03 - 30 -0.354372D-02 0.230384D-02 0.123991D-02 0.254034D-03 -0.629611D-03 - 31 -0.161949D-02 0.327105D-02 -0.165154D-02 -0.870641D-04 0.270935D-03 - 32 0.000000D+00 0.952381D-05 -0.990908D-05 -0.104446D-04 0.142604D-05 - 33 0.121347D-04 0.207490D-05 -0.138065D-04 0.696944D-05 0.000000D+00 - 34 0.000000D+00 -0.294898D-05 0.343332D-05 -0.135488D-04 0.270394D-05 - 35 0.106535D-04 -0.103979D-04 0.000000D+00 0.386523D-05 0.200992D-05 - 21 22 23 24 25 - 21 0.706776D-01 - 22 0.412224D-05 -0.372789D-04 - 23 -0.707438D-04 -0.128980D-04 0.121426D-01 - 24 -0.721873D-04 -0.736444D-05 0.863460D-02 0.131402D-01 - 25 -0.767537D-05 -0.895846D-05 -0.352196D-02 -0.781217D-02 0.131192D-01 - 26 -0.911885D-05 -0.342492D-05 -0.702993D-02 -0.330656D-02 0.882896D-02 - 27 0.844224D-04 -0.218591D-04 -0.259666D-02 -0.636651D-02 -0.173296D-02 - 28 0.829790D-04 -0.163255D-04 -0.610463D-02 -0.186090D-02 -0.602318D-02 - 29 -0.194747D-03 0.559048D-05 0.232641D-02 0.161730D-02 0.217154D-02 - 30 0.375669D-03 -0.794015D-05 -0.161097D-02 -0.104467D-02 -0.707780D-03 - 31 -0.183841D-03 0.000000D+00 -0.713421D-03 -0.571003D-03 -0.146117D-02 - 32 0.518172D-05 -0.693268D-05 -0.502286D-03 0.233192D-02 -0.181927D-02 - 33 -0.331930D-05 0.364572D-05 -0.152531D-02 0.387593D-02 -0.355829D-02 - 34 0.644093D-05 -0.125917D-04 0.308509D-02 -0.227547D-02 0.256790D-02 - 35 -0.206009D-05 -0.201325D-05 0.206206D-02 -0.731463D-03 0.828885D-03 - 26 27 28 29 30 - 26 0.125523D-01 - 27 -0.550281D-02 0.107715D-01 - 28 -0.177944D-02 0.700164D-02 0.112454D-01 - 29 0.146243D-02 -0.327120D-02 -0.398031D-02 0.149933D-01 - 30 -0.141480D-03 0.146100D-02 0.202730D-02 -0.750741D-02 0.174782D-01 - 31 -0.131875D-02 0.180995D-02 0.195237D-02 -0.748364D-02 -0.996699D-02 - 32 0.101494D-02 -0.808410D-03 0.202580D-02 -0.835814D-03 0.568518D-03 - 33 0.184295D-02 -0.203147D-02 0.336977D-02 -0.140013D-02 0.991915D-03 - 34 -0.279265D-02 0.304662D-02 -0.231393D-02 -0.110405D-03 -0.106266D-04 - 35 -0.196464D-02 0.182356D-02 -0.969962D-03 -0.674722D-03 0.412771D-03 - 31 32 33 34 35 - 31 0.174527D-01 - 32 0.268555D-03 0.185148D-01 - 33 0.406685D-03 0.753980D-03 0.210389D-01 - 34 0.122688D-03 0.156166D-01 -0.476938D-02 0.210983D-01 - 35 0.260818D-03 -0.214431D-02 0.155156D-01 0.712378D-03 0.183722D-01 - Leave Link 716 at Sat Jun 26 11:01:13 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Red2BG is reusing G-inverse. - Internal Forces: Max 0.005835098 RMS 0.002176407 - Search for a saddle point. - Step number 1 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Second derivative matrix not updated -- analytic derivatives used. - ITU= 0 - Eigenvalues --- -0.00004 -0.00000 0.00000 0.00233 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04830 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11571 0.13256 0.14290 - Eigenvalues --- 0.17526 0.30834 0.31361 0.32050 0.32885 - Eigenvalues --- 0.33347 0.33569 0.34014 0.61784 - Eigenvectors required to have negative eigenvalues: - A13 R9 D8 D9 D7 - 1 -0.98138 0.18907 -0.01846 -0.01843 -0.01815 - D5 D1 D3 D6 D2 - 1 -0.00533 -0.00513 -0.00491 -0.00486 -0.00466 - Eigenvalue 2 is -1.95D-06 should be greater than 0.000000 Eigenvector: - R9 A13 D8 D9 D7 - 1 -0.97448 -0.18354 -0.07461 -0.07461 -0.07457 - D5 D1 D3 D6 D2 - 1 -0.00092 -0.00088 -0.00085 -0.00084 -0.00080 - RFO step: Lambda0=1.736374771D-06 Lambda=-4.81718161D-04. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.238 - Iteration 1 RMS(Cart)= 0.03118839 RMS(Int)= 0.00047418 - Iteration 2 RMS(Cart)= 0.00068618 RMS(Int)= 0.00000012 - Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000003 - ITry= 1 IFail=0 DXMaxC= 7.99D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83084 0.00078 0.00000 0.00108 0.00108 2.83192 - R2 2.08254 -0.00391 0.00000 -0.00288 -0.00288 2.07966 - R3 2.07848 -0.00464 0.00000 -0.00336 -0.00336 2.07512 - R4 2.08259 -0.00389 0.00000 -0.00289 -0.00289 2.07970 - R5 2.51866 -0.00404 0.00000 -0.00156 -0.00156 2.51711 - R6 2.07339 -0.00528 0.00000 -0.00383 -0.00383 2.06956 - R7 2.06931 -0.00582 0.00000 -0.00407 -0.00407 2.06524 - R8 2.06512 -0.00584 0.00000 -0.00398 -0.00398 2.06115 - R9 8.19462 0.00000 0.00000 0.01229 0.01229 8.20690 - A1 1.93695 0.00025 0.00000 0.00032 0.00032 1.93728 - A2 1.94913 -0.00017 0.00000 -0.00052 -0.00052 1.94861 - A3 1.93653 0.00037 0.00000 0.00041 0.00041 1.93695 - A4 1.88877 -0.00006 0.00000 -0.00008 -0.00008 1.88869 - A5 1.86071 -0.00027 0.00000 -0.00006 -0.00006 1.86064 - A6 1.88856 -0.00012 0.00000 -0.00006 -0.00006 1.88850 - A7 2.18930 -0.00012 0.00000 -0.00058 -0.00058 2.18872 - A8 2.02527 -0.00021 0.00000 -0.00048 -0.00048 2.02479 - A9 2.06861 0.00033 0.00000 0.00106 0.00106 2.06968 - A10 2.11966 0.00026 0.00000 0.00059 0.00059 2.12025 - A11 2.12090 0.00033 0.00000 0.00060 0.00060 2.12150 - A12 2.04262 -0.00058 0.00000 -0.00119 -0.00119 2.04144 - A13 2.71134 0.00001 0.00000 -0.04760 -0.04760 2.66374 - D1 -2.11537 0.00004 0.00000 0.00119 0.00119 -2.11417 - D2 1.02614 0.00005 0.00000 0.00125 0.00125 1.02739 - D3 -0.00620 0.00001 0.00000 0.00095 0.00095 -0.00525 - D4 3.13530 0.00002 0.00000 0.00101 0.00101 3.13631 - D5 2.10241 -0.00001 0.00000 0.00080 0.00080 2.10321 - D6 -1.03928 -0.00000 0.00000 0.00086 0.00086 -1.03841 - D7 -2.07442 0.00013 0.00000 -0.00078 -0.00078 -2.07520 - D8 2.09774 -0.00021 0.00000 -0.00137 -0.00137 2.09637 - D9 0.06960 0.00007 0.00000 -0.00121 -0.00121 0.06839 - D10 0.00060 -0.00000 0.00000 -0.00010 -0.00010 0.00050 - D11 -3.14125 0.00001 0.00000 -0.00004 -0.00004 -3.14129 - D12 -3.14090 -0.00001 0.00000 -0.00016 -0.00016 -3.14106 - D13 0.00043 -0.00000 0.00000 -0.00010 -0.00010 0.00033 - Item Value Threshold Converged? - Maximum Force 0.005835 0.000015 NO - RMS Force 0.002176 0.000010 NO - Maximum Displacement 0.079888 0.000060 NO - RMS Displacement 0.031484 0.000040 NO - Predicted change in Energy=-1.005874D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:01:13 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.309411 -0.411769 -0.355674 - 2 6 0 -0.196201 -0.640670 1.036350 - 3 6 0 -1.477985 -0.735930 1.385876 - 4 1 0 0.970658 -1.231531 -0.674828 - 5 1 0 -0.513979 -0.333935 -1.078037 - 6 1 0 0.904464 0.512315 -0.411762 - 7 1 0 0.567725 -0.734559 1.815445 - 8 1 0 1.692309 4.505891 -1.925524 - 9 1 0 -2.278873 -0.649929 0.647252 - 10 1 0 -1.776232 -0.903404 2.421566 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.498589 0.000000 - 3 C 2.516517 1.331996 0.000000 - 4 H 1.100508 2.153790 3.238515 0.000000 - 5 H 1.098106 2.160024 2.676149 1.781124 0.000000 - 6 H 1.100530 2.153571 3.235070 1.764818 1.781023 - 7 H 2.210130 1.095165 2.090326 2.571147 3.114935 - 8 H 5.344176 6.231072 6.963678 5.916335 5.386079 - 9 H 2.785999 2.118727 1.092878 3.556067 2.488237 - 10 H 3.507801 2.117628 1.090712 4.152196 3.763615 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.574594 0.000000 - 8 H 4.342905 6.536195 0.000000 - 9 H 3.550486 3.078142 6.997995 0.000000 - 10 H 4.149474 2.426937 7.758120 1.861474 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 7.21D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.892458 -0.600886 0.227698 - 2 6 0 0.374372 -0.146102 -0.431152 - 3 6 0 1.356486 0.526657 0.166394 - 4 1 0 -1.000687 -1.694084 0.161952 - 5 1 0 -0.922520 -0.316144 1.287818 - 6 1 0 -1.773049 -0.167140 -0.269885 - 7 1 0 0.481445 -0.397959 -1.491572 - 8 1 0 -5.368976 2.267663 -0.313064 - 9 1 0 1.299325 0.802093 1.222448 - 10 1 0 2.254058 0.827558 -0.375339 - --------------------------------------------------------------------- - Rotational constants (GHZ): 19.7488326 6.0345029 5.5246732 - Leave Link 202 at Sat Jun 26 11:01:13 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.6759356349 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:01:13 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.44D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:01:13 2021, MaxMem= 3355443200 cpu: 1.2 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:01:13 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999688 0.024834 0.002545 -0.000184 Ang= 2.86 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.459811177336 - Leave Link 401 at Sat Jun 26 11:01:13 2021, MaxMem= 3355443200 cpu: 2.7 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.445570191789 - DIIS: error= 1.43D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.445570191789 IErMin= 1 ErrMin= 1.43D-03 - ErrMax= 1.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-03 BMatP= 1.03D-03 - IDIUse=3 WtCom= 9.86D-01 WtEn= 1.43D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.617 Goal= None Shift= 0.000 - Gap= 0.617 Goal= None Shift= 0.000 - GapD= 0.617 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=1.73D-04 MaxDP=1.56D-03 OVMax= 9.54D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446057677931 Delta-E= -0.000487486142 Rises=F Damp=F - DIIS: error= 2.48D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446057677931 IErMin= 2 ErrMin= 2.48D-04 - ErrMax= 2.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-05 BMatP= 1.03D-03 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.48D-03 - Coeff-Com: -0.751D-01 0.108D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.749D-01 0.107D+01 - Gap= 0.273 Goal= None Shift= 0.000 - Gap= 0.211 Goal= None Shift= 0.000 - RMSDP=3.10D-05 MaxDP=3.95D-04 DE=-4.87D-04 OVMax= 1.84D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -118.446064913850 Delta-E= -0.000007235919 Rises=F Damp=F - DIIS: error= 1.44D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446064913850 IErMin= 3 ErrMin= 1.44D-04 - ErrMax= 1.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-06 BMatP= 1.21D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03 - Coeff-Com: -0.395D-01 0.487D+00 0.552D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.395D-01 0.487D+00 0.553D+00 - Gap= 0.273 Goal= None Shift= 0.000 - Gap= 0.211 Goal= None Shift= 0.000 - RMSDP=9.93D-06 MaxDP=2.85D-04 DE=-7.24D-06 OVMax= 6.37D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 4 Pass 1 IDiag 1: - E= -118.446063216642 Delta-E= 0.000001697207 Rises=F Damp=F - DIIS: error= 7.15D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446063216642 IErMin= 1 ErrMin= 7.15D-05 - ErrMax= 7.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-07 BMatP= 6.52D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.273 Goal= None Shift= 0.000 - Gap= 0.211 Goal= None Shift= 0.000 - RMSDP=9.93D-06 MaxDP=2.85D-04 DE= 1.70D-06 OVMax= 6.20D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446062870294 Delta-E= 0.000000346349 Rises=F Damp=F - DIIS: error= 1.33D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -118.446063216642 IErMin= 1 ErrMin= 7.15D-05 - ErrMax= 1.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-06 BMatP= 6.52D-07 - IDIUse=3 WtCom= 4.64D-01 WtEn= 5.36D-01 - Coeff-Com: 0.642D+00 0.358D+00 - Coeff-En: 0.714D+00 0.286D+00 - Coeff: 0.681D+00 0.319D+00 - Gap= 0.273 Goal= None Shift= 0.000 - Gap= 0.212 Goal= None Shift= 0.000 - RMSDP=4.25D-06 MaxDP=9.47D-05 DE= 3.46D-07 OVMax= 3.74D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446063390576 Delta-E= -0.000000520282 Rises=F Damp=F - DIIS: error= 9.62D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446063390576 IErMin= 3 ErrMin= 9.62D-06 - ErrMax= 9.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-08 BMatP= 6.52D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.271D+00 0.972D-01 0.632D+00 - Coeff: 0.271D+00 0.972D-01 0.632D+00 - Gap= 0.273 Goal= None Shift= 0.000 - Gap= 0.212 Goal= None Shift= 0.000 - RMSDP=6.01D-07 MaxDP=1.47D-05 DE=-5.20D-07 OVMax= 3.07D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446063396390 Delta-E= -0.000000005814 Rises=F Damp=F - DIIS: error= 1.96D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446063396390 IErMin= 4 ErrMin= 1.96D-06 - ErrMax= 1.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.22D-10 BMatP= 2.32D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.503D-01-0.442D-01 0.193D+00 0.902D+00 - Coeff: -0.503D-01-0.442D-01 0.193D+00 0.902D+00 - Gap= 0.273 Goal= None Shift= 0.000 - Gap= 0.212 Goal= None Shift= 0.000 - RMSDP=1.67D-07 MaxDP=3.04D-06 DE=-5.81D-09 OVMax= 8.07D-06 - - Cycle 8 Pass 1 IDiag 1: - E= -118.446063396688 Delta-E= -0.000000000298 Rises=F Damp=F - DIIS: error= 2.12D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446063396688 IErMin= 5 ErrMin= 2.12D-07 - ErrMax= 2.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-11 BMatP= 9.22D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.201D-01-0.144D-01 0.370D-01 0.255D+00 0.742D+00 - Coeff: -0.201D-01-0.144D-01 0.370D-01 0.255D+00 0.742D+00 - Gap= 0.273 Goal= None Shift= 0.000 - Gap= 0.212 Goal= None Shift= 0.000 - RMSDP=1.95D-08 MaxDP=4.33D-07 DE=-2.98D-10 OVMax= 7.40D-07 - - Cycle 9 Pass 1 IDiag 1: - E= -118.446063396692 Delta-E= -0.000000000004 Rises=F Damp=F - DIIS: error= 5.77D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.446063396692 IErMin= 6 ErrMin= 5.77D-08 - ErrMax= 5.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-12 BMatP= 1.45D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.802D-02-0.552D-02 0.118D-01 0.948D-01 0.340D+00 0.567D+00 - Coeff: -0.802D-02-0.552D-02 0.118D-01 0.948D-01 0.340D+00 0.567D+00 - Gap= 0.273 Goal= None Shift= 0.000 - Gap= 0.212 Goal= None Shift= 0.000 - RMSDP=5.04D-09 MaxDP=1.11D-07 DE=-3.64D-12 OVMax= 1.71D-07 - - SCF Done: E(UB3LYP) = -118.446063397 A.U. after 9 cycles - NFock= 9 Conv=0.50D-08 -V/T= 2.0055 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.177982525874D+02 PE=-4.191343020221D+02 EE= 1.102140504032D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:01:18 2021, MaxMem= 3355443200 cpu: 41.2 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:01:18 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:01:18 2021, MaxMem= 3355443200 cpu: 3.6 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:01:18 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:01:20 2021, MaxMem= 3355443200 cpu: 13.1 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.31561791D-01-7.22740213D-02-2.45690196D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.001063088 0.000557954 -0.003398481 - 2 6 -0.000653935 -0.000726210 0.004396870 - 3 6 -0.000996812 -0.000081020 0.000169145 - 4 1 -0.001766831 0.002315644 0.000663957 - 5 1 0.002645418 -0.000238690 0.002329210 - 6 1 -0.001556626 -0.002539754 -0.000075847 - 7 1 -0.002661717 0.000403463 -0.002993587 - 8 1 0.000001841 0.000004412 -0.000001119 - 9 1 0.003034607 -0.000381390 0.003219733 - 10 1 0.000890967 0.000685591 -0.004309881 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.004396870 RMS 0.002003004 - Leave Link 716 at Sat Jun 26 11:01:20 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.004441329 RMS 0.001657096 - Search for a saddle point. - Step number 2 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 - ITU= 0 0 - Eigenvalues --- -0.00012 -0.00000 0.00000 0.00233 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04830 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11571 0.13256 0.14290 - Eigenvalues --- 0.17526 0.30835 0.31361 0.32050 0.32885 - Eigenvalues --- 0.33352 0.33570 0.34018 0.61785 - Eigenvectors required to have negative eigenvalues: - A13 R9 D8 D9 D7 - 1 0.98020 -0.17339 0.05510 0.05484 0.05470 - D5 D1 D6 D3 D2 - 1 0.00464 0.00446 0.00432 0.00427 0.00415 - Eigenvalue 2 is -1.32D-06 should be greater than 0.000000 Eigenvector: - R9 A13 D9 D8 D7 - 1 -0.98485 -0.17264 -0.00929 -0.00928 -0.00924 - D5 D1 D3 D6 D2 - 1 -0.00088 -0.00084 -0.00081 -0.00079 -0.00075 - RFO step: Lambda0=1.497538898D-06 Lambda=-2.79438264D-04. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.429 - Iteration 1 RMS(Cart)= 0.02987658 RMS(Int)= 0.00040311 - Iteration 2 RMS(Cart)= 0.00059223 RMS(Int)= 0.00000009 - Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000007 - ITry= 1 IFail=0 DXMaxC= 7.58D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83192 0.00059 0.00000 0.00150 0.00150 2.83342 - R2 2.07966 -0.00298 0.00000 -0.00394 -0.00394 2.07571 - R3 2.07512 -0.00353 0.00000 -0.00460 -0.00460 2.07052 - R4 2.07970 -0.00297 0.00000 -0.00396 -0.00396 2.07574 - R5 2.51711 -0.00308 0.00000 -0.00214 -0.00214 2.51497 - R6 2.06956 -0.00402 0.00000 -0.00524 -0.00524 2.06432 - R7 2.06524 -0.00443 0.00000 -0.00557 -0.00557 2.05967 - R8 2.06115 -0.00444 0.00000 -0.00544 -0.00544 2.05571 - R9 8.20690 0.00000 0.00000 0.01617 0.01617 8.22307 - A1 1.93728 0.00019 0.00000 0.00044 0.00044 1.93771 - A2 1.94861 -0.00013 0.00000 -0.00072 -0.00072 1.94789 - A3 1.93695 0.00028 0.00000 0.00059 0.00059 1.93754 - A4 1.88869 -0.00005 0.00000 -0.00012 -0.00012 1.88856 - A5 1.86064 -0.00021 0.00000 -0.00010 -0.00010 1.86054 - A6 1.88850 -0.00009 0.00000 -0.00008 -0.00008 1.88842 - A7 2.18872 -0.00009 0.00000 -0.00079 -0.00079 2.18793 - A8 2.02479 -0.00016 0.00000 -0.00067 -0.00067 2.02411 - A9 2.06968 0.00025 0.00000 0.00146 0.00146 2.07114 - A10 2.12025 0.00020 0.00000 0.00081 0.00081 2.12107 - A11 2.12150 0.00025 0.00000 0.00082 0.00082 2.12232 - A12 2.04144 -0.00045 0.00000 -0.00164 -0.00164 2.03980 - A13 2.66374 0.00001 0.00000 -0.04563 -0.04563 2.61811 - D1 -2.11417 0.00003 0.00000 0.00199 0.00199 -2.11219 - D2 1.02739 0.00004 0.00000 0.00204 0.00204 1.02943 - D3 -0.00525 0.00001 0.00000 0.00164 0.00164 -0.00361 - D4 3.13631 0.00001 0.00000 0.00169 0.00169 3.13800 - D5 2.10321 -0.00001 0.00000 0.00145 0.00145 2.10466 - D6 -1.03841 -0.00000 0.00000 0.00150 0.00150 -1.03691 - D7 -2.07520 0.00010 0.00000 -0.00391 -0.00391 -2.07911 - D8 2.09637 -0.00016 0.00000 -0.00472 -0.00472 2.09165 - D9 0.06839 0.00005 0.00000 -0.00448 -0.00448 0.06390 - D10 0.00050 -0.00000 0.00000 -0.00019 -0.00019 0.00032 - D11 -3.14129 0.00000 0.00000 -0.00008 -0.00008 -3.14137 - D12 -3.14106 -0.00001 0.00000 -0.00024 -0.00024 -3.14130 - D13 0.00033 -0.00000 0.00000 -0.00014 -0.00014 0.00020 - Item Value Threshold Converged? - Maximum Force 0.004441 0.000015 NO - RMS Force 0.001657 0.000010 NO - Maximum Displacement 0.075786 0.000060 NO - RMS Displacement 0.030156 0.000040 NO - Predicted change in Energy=-9.366331D-05 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:01:20 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.320145 -0.409488 -0.347699 - 2 6 0 -0.195428 -0.652521 1.039119 - 3 6 0 -1.479342 -0.728046 1.381251 - 4 1 0 0.963399 -1.235765 -0.679389 - 5 1 0 -0.497548 -0.301441 -1.068948 - 6 1 0 0.933786 0.500756 -0.385896 - 7 1 0 0.562151 -0.774663 1.816601 - 8 1 0 1.653214 4.498123 -1.947532 - 9 1 0 -2.273449 -0.613443 0.643543 - 10 1 0 -1.785632 -0.907033 2.409615 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.499381 0.000000 - 3 C 2.515731 1.330863 0.000000 - 4 H 1.098421 2.153212 3.235892 0.000000 - 5 H 1.095672 2.158351 2.673834 1.777382 0.000000 - 6 H 1.098434 2.153099 3.233566 1.761397 1.777301 - 7 H 2.208193 1.092393 2.087917 2.569743 3.110192 - 8 H 5.331153 6.234316 6.943094 5.912826 5.332308 - 9 H 2.784042 2.115698 1.089932 3.551707 2.486724 - 10 H 3.504943 2.114660 1.087834 4.148154 3.758497 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.572119 0.000000 - 8 H 4.351464 6.569733 0.000000 - 9 H 3.547892 3.072895 6.946976 0.000000 - 10 H 4.146322 2.425133 7.747652 1.855578 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 6.26D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.895256 -0.591382 0.240028 - 2 6 0 0.383829 -0.173137 -0.421150 - 3 6 0 1.349594 0.540804 0.152245 - 4 1 0 -0.997351 -1.685040 0.244293 - 5 1 0 -0.948037 -0.238586 1.276003 - 6 1 0 -1.765807 -0.197030 -0.301439 - 7 1 0 0.512581 -0.491267 -1.458232 - 8 1 0 -5.355514 2.261065 -0.385141 - 9 1 0 1.269902 0.882185 1.184262 - 10 1 0 2.255224 0.810969 -0.386482 - --------------------------------------------------------------------- - Rotational constants (GHZ): 19.7183737 6.0665203 5.5243399 - Leave Link 202 at Sat Jun 26 11:01:20 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.7451958889 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:01:20 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.43D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:01:20 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:01:20 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.999767 0.021461 0.002404 -0.000397 Ang= 2.48 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.461106673571 - Leave Link 401 at Sat Jun 26 11:01:21 2021, MaxMem= 3355443200 cpu: 2.6 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.445700012152 - DIIS: error= 1.38D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.445700012152 IErMin= 1 ErrMin= 1.38D-03 - ErrMax= 1.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.64D-04 BMatP= 9.64D-04 - IDIUse=3 WtCom= 9.86D-01 WtEn= 1.38D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.617 Goal= None Shift= 0.000 - Gap= 0.617 Goal= None Shift= 0.000 - GapD= 0.617 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=1.66D-04 MaxDP=1.45D-03 OVMax= 9.22D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446150809230 Delta-E= -0.000450797078 Rises=F Damp=F - DIIS: error= 2.30D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446150809230 IErMin= 2 ErrMin= 2.30D-04 - ErrMax= 2.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-05 BMatP= 9.64D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.30D-03 - Coeff-Com: -0.675D-01 0.107D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.673D-01 0.107D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.212 Goal= None Shift= 0.000 - RMSDP=3.23D-05 MaxDP=5.26D-04 DE=-4.51D-04 OVMax= 1.80D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -118.446156977251 Delta-E= -0.000006168021 Rises=F Damp=F - DIIS: error= 1.93D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446156977251 IErMin= 3 ErrMin= 1.93D-04 - ErrMax= 1.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.09D-06 BMatP= 1.36D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.93D-03 - Coeff-Com: -0.418D-01 0.527D+00 0.515D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.417D-01 0.526D+00 0.516D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.212 Goal= None Shift= 0.000 - RMSDP=1.21D-05 MaxDP=3.46D-04 DE=-6.17D-06 OVMax= 7.48D-04 - - Cycle 4 Pass 0 IDiag 1: - E= -118.446159194200 Delta-E= -0.000002216949 Rises=F Damp=F - DIIS: error= 7.14D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446159194200 IErMin= 4 ErrMin= 7.14D-05 - ErrMax= 7.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-07 BMatP= 9.09D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.899D-02 0.858D-01 0.211D+00 0.713D+00 - Coeff: -0.899D-02 0.858D-01 0.211D+00 0.713D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.212 Goal= None Shift= 0.000 - RMSDP=4.30D-06 MaxDP=8.22D-05 DE=-2.22D-06 OVMax= 3.57D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 5 Pass 1 IDiag 1: - E= -118.446156649021 Delta-E= 0.000002545180 Rises=F Damp=F - DIIS: error= 4.65D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446156649021 IErMin= 1 ErrMin= 4.65D-05 - ErrMax= 4.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-07 BMatP= 3.15D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.212 Goal= None Shift= 0.000 - RMSDP=4.30D-06 MaxDP=8.22D-05 DE= 2.55D-06 OVMax= 4.22D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446156456695 Delta-E= 0.000000192326 Rises=F Damp=F - DIIS: error= 9.13D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -118.446156649021 IErMin= 1 ErrMin= 4.65D-05 - ErrMax= 9.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-06 BMatP= 3.15D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.649D+00 0.351D+00 - Coeff: 0.649D+00 0.351D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.212 Goal= None Shift= 0.000 - RMSDP=3.47D-06 MaxDP=6.99D-05 DE= 1.92D-07 OVMax= 2.87D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446156732591 Delta-E= -0.000000275896 Rises=F Damp=F - DIIS: error= 4.57D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446156732591 IErMin= 3 ErrMin= 4.57D-06 - ErrMax= 4.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-09 BMatP= 3.15D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.305D+00 0.172D+00 0.523D+00 - Coeff: 0.305D+00 0.172D+00 0.523D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.212 Goal= None Shift= 0.000 - RMSDP=2.69D-07 MaxDP=7.76D-06 DE=-2.76D-07 OVMax= 1.39D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -118.446156733777 Delta-E= -0.000000001185 Rises=F Damp=F - DIIS: error= 6.88D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446156733777 IErMin= 4 ErrMin= 6.88D-07 - ErrMax= 6.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-10 BMatP= 4.70D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.225D-01-0.105D-01 0.106D+00 0.927D+00 - Coeff: -0.225D-01-0.105D-01 0.106D+00 0.927D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.212 Goal= None Shift= 0.000 - RMSDP=6.30D-08 MaxDP=8.23D-07 DE=-1.19D-09 OVMax= 2.81D-06 - - Cycle 9 Pass 1 IDiag 1: - E= -118.446156733813 Delta-E= -0.000000000036 Rises=F Damp=F - DIIS: error= 1.79D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446156733813 IErMin= 5 ErrMin= 1.79D-07 - ErrMax= 1.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-12 BMatP= 1.16D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.177D-01-0.905D-02 0.166D-01 0.309D+00 0.701D+00 - Coeff: -0.177D-01-0.905D-02 0.166D-01 0.309D+00 0.701D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.212 Goal= None Shift= 0.000 - RMSDP=1.43D-08 MaxDP=1.67D-07 DE=-3.63D-11 OVMax= 4.73D-07 - - Cycle 10 Pass 1 IDiag 1: - E= -118.446156733814 Delta-E= -0.000000000002 Rises=F Damp=F - DIIS: error= 2.60D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.446156733814 IErMin= 6 ErrMin= 2.60D-08 - ErrMax= 2.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-13 BMatP= 6.09D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.326D-02-0.174D-02-0.353D-03 0.361D-01 0.163D+00 0.806D+00 - Coeff: -0.326D-02-0.174D-02-0.353D-03 0.361D-01 0.163D+00 0.806D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.212 Goal= None Shift= 0.000 - RMSDP=2.87D-09 MaxDP=6.19D-08 DE=-1.56D-12 OVMax= 1.01D-07 - - SCF Done: E(UB3LYP) = -118.446156734 A.U. after 10 cycles - NFock= 10 Conv=0.29D-08 -V/T= 2.0053 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178202561356D+02 PE=-4.192896820037D+02 EE= 1.102780732453D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:01:25 2021, MaxMem= 3355443200 cpu: 41.7 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:01:25 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:01:26 2021, MaxMem= 3355443200 cpu: 3.5 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:01:26 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:01:27 2021, MaxMem= 3355443200 cpu: 12.7 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.30129178D-01-7.40328496D-02-2.22514993D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000620163 0.000336740 -0.001920291 - 2 6 -0.000402357 -0.000445057 0.002482256 - 3 6 -0.000549947 -0.000037975 0.000089457 - 4 1 -0.000975997 0.001325862 0.000396445 - 5 1 0.001491490 -0.000189689 0.001319680 - 6 1 -0.000913575 -0.001420354 -0.000068999 - 7 1 -0.001492060 0.000289267 -0.001692445 - 8 1 0.000001904 0.000004795 -0.000001256 - 9 1 0.001698625 -0.000282955 0.001820703 - 10 1 0.000521754 0.000419367 -0.002425549 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.002482256 RMS 0.001133307 - Leave Link 716 at Sat Jun 26 11:01:27 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.002508719 RMS 0.000937453 - Search for a saddle point. - Step number 3 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 - ITU= 0 0 0 - Eigenvalues --- -0.00025 -0.00000 0.00000 0.00232 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14291 - Eigenvalues --- 0.17527 0.30840 0.31361 0.32051 0.32885 - Eigenvalues --- 0.33381 0.33577 0.34048 0.61787 - Eigenvectors required to have negative eigenvalues: - A13 R9 D7 D8 D9 - 1 0.90759 -0.37521 0.10829 0.10794 0.10757 - D5 D1 D3 D6 D2 - 1 -0.01017 -0.00992 -0.00957 -0.00921 -0.00896 - Eigenvalue 2 is -2.23D-06 should be greater than 0.000000 Eigenvector: - R9 A13 D8 D9 D7 - 1 0.92468 0.35291 0.08253 0.08248 0.08247 - D5 D1 D6 D3 D2 - 1 0.00105 0.00101 0.00098 0.00097 0.00094 - RFO step: Lambda0=2.664963774D-06 Lambda=-9.07999360D-05. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.334 - Iteration 1 RMS(Cart)= 0.01192560 RMS(Int)= 0.00008424 - Iteration 2 RMS(Cart)= 0.00011732 RMS(Int)= 0.00000001 - Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 - ITry= 1 IFail=0 DXMaxC= 4.05D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83342 0.00034 0.00000 0.00066 0.00066 2.83408 - R2 2.07571 -0.00169 0.00000 -0.00171 -0.00171 2.07400 - R3 2.07052 -0.00200 0.00000 -0.00200 -0.00200 2.06852 - R4 2.07574 -0.00168 0.00000 -0.00173 -0.00173 2.07401 - R5 2.51497 -0.00175 0.00000 -0.00095 -0.00095 2.51402 - R6 2.06432 -0.00227 0.00000 -0.00226 -0.00226 2.06206 - R7 2.05967 -0.00250 0.00000 -0.00239 -0.00239 2.05728 - R8 2.05571 -0.00251 0.00000 -0.00235 -0.00235 2.05336 - R9 8.22307 0.00001 0.00000 0.04795 0.04795 8.27102 - A1 1.93771 0.00011 0.00000 0.00016 0.00016 1.93788 - A2 1.94789 -0.00007 0.00000 -0.00030 -0.00030 1.94759 - A3 1.93754 0.00016 0.00000 0.00026 0.00026 1.93780 - A4 1.88856 -0.00003 0.00000 -0.00007 -0.00007 1.88849 - A5 1.86054 -0.00012 0.00000 -0.00005 -0.00005 1.86049 - A6 1.88842 -0.00005 0.00000 -0.00001 -0.00001 1.88841 - A7 2.18793 -0.00005 0.00000 -0.00032 -0.00032 2.18761 - A8 2.02411 -0.00010 0.00000 -0.00032 -0.00032 2.02379 - A9 2.07114 0.00014 0.00000 0.00064 0.00064 2.07178 - A10 2.12107 0.00011 0.00000 0.00038 0.00038 2.12144 - A11 2.12232 0.00014 0.00000 0.00036 0.00036 2.12268 - A12 2.03980 -0.00025 0.00000 -0.00074 -0.00074 2.03906 - A13 2.61811 0.00001 0.00000 -0.01289 -0.01289 2.60522 - D1 -2.11219 0.00002 0.00000 0.00174 0.00174 -2.11045 - D2 1.02943 0.00002 0.00000 0.00169 0.00169 1.03112 - D3 -0.00361 0.00000 0.00000 0.00155 0.00155 -0.00206 - D4 3.13800 0.00001 0.00000 0.00150 0.00150 3.13950 - D5 2.10466 -0.00000 0.00000 0.00152 0.00152 2.10618 - D6 -1.03691 0.00000 0.00000 0.00147 0.00147 -1.03544 - D7 -2.07911 0.00006 0.00000 -0.01316 -0.01316 -2.09227 - D8 2.09165 -0.00009 0.00000 -0.01348 -0.01348 2.07817 - D9 0.06390 0.00003 0.00000 -0.01337 -0.01337 0.05053 - D10 0.00032 -0.00000 0.00000 -0.00015 -0.00015 0.00017 - D11 -3.14137 0.00000 0.00000 -0.00011 -0.00011 -3.14148 - D12 -3.14130 -0.00001 0.00000 -0.00010 -0.00009 -3.14139 - D13 0.00020 -0.00000 0.00000 -0.00006 -0.00006 0.00014 - Item Value Threshold Converged? - Maximum Force 0.002509 0.000015 NO - RMS Force 0.000937 0.000010 NO - Maximum Displacement 0.040468 0.000060 NO - RMS Displacement 0.011968 0.000040 NO - Predicted change in Energy=-2.463011D-05 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:01:27 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.321586 -0.407654 -0.343351 - 2 6 0 -0.196572 -0.658293 1.041528 - 3 6 0 -1.480773 -0.731074 1.381224 - 4 1 0 0.960057 -1.234185 -0.680607 - 5 1 0 -0.494337 -0.290050 -1.063502 - 6 1 0 0.939603 0.498782 -0.374544 - 7 1 0 0.559099 -0.788607 1.817859 - 8 1 0 1.654616 4.511679 -1.968947 - 9 1 0 -2.272740 -0.608309 0.644401 - 10 1 0 -1.789241 -0.915811 2.406603 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.499732 0.000000 - 3 C 2.515404 1.330362 0.000000 - 4 H 1.097515 2.152949 3.234488 0.000000 - 5 H 1.094613 2.157641 2.672871 1.775742 0.000000 - 6 H 1.097518 2.152900 3.233185 1.759905 1.775698 - 7 H 2.207344 1.091197 2.086872 2.569366 3.108139 - 8 H 5.349708 6.262465 6.967120 5.929349 5.338017 - 9 H 2.783244 2.114399 1.088665 3.549415 2.486150 - 10 H 3.503721 2.113372 1.086592 4.146187 3.756325 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.570756 0.000000 - 8 H 4.376837 6.605534 0.000000 - 9 H 3.547260 3.070639 6.961896 0.000000 - 10 H 4.145171 2.424355 7.775811 1.853020 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.98D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.894439 -0.588370 0.243776 - 2 6 0 0.388125 -0.180467 -0.417918 - 3 6 0 1.348633 0.545916 0.147463 - 4 1 0 -0.993906 -1.681050 0.270144 - 5 1 0 -0.954329 -0.214691 1.270887 - 6 1 0 -1.761919 -0.207874 -0.310522 - 7 1 0 0.523151 -0.518093 -1.446746 - 8 1 0 -5.385454 2.245244 -0.404905 - 9 1 0 1.262312 0.906673 1.170983 - 10 1 0 2.256232 0.807320 -0.389766 - --------------------------------------------------------------------- - Rotational constants (GHZ): 19.7467611 6.0502996 5.5046005 - Leave Link 202 at Sat Jun 26 11:01:27 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.7658210343 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:01:27 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.43D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:01:28 2021, MaxMem= 3355443200 cpu: 1.2 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:01:28 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.999977 0.006591 0.000491 -0.001328 Ang= 0.77 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.461658146900 - Leave Link 401 at Sat Jun 26 11:01:28 2021, MaxMem= 3355443200 cpu: 2.8 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446141010888 - DIIS: error= 4.61D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446141010888 IErMin= 1 ErrMin= 4.61D-04 - ErrMax= 4.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.91D-05 BMatP= 8.91D-05 - IDIUse=3 WtCom= 9.95D-01 WtEn= 4.61D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.617 Goal= None Shift= 0.000 - RMSDP=4.93D-05 MaxDP=4.65D-04 OVMax= 3.10D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446182177847 Delta-E= -0.000041166959 Rises=F Damp=F - DIIS: error= 6.89D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446182177847 IErMin= 2 ErrMin= 6.89D-05 - ErrMax= 6.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-06 BMatP= 8.91D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.533D-01 0.105D+01 - Coeff: -0.533D-01 0.105D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.212 Goal= None Shift= 0.000 - RMSDP=1.13D-05 MaxDP=2.21D-04 DE=-4.12D-05 OVMax= 6.07D-04 - - Cycle 3 Pass 0 IDiag 1: - E= -118.446182665810 Delta-E= -0.000000487963 Rises=F Damp=F - DIIS: error= 8.34D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446182665810 IErMin= 2 ErrMin= 6.89D-05 - ErrMax= 8.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-06 BMatP= 1.73D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.421D-01 0.543D+00 0.499D+00 - Coeff: -0.421D-01 0.543D+00 0.499D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.213 Goal= None Shift= 0.000 - RMSDP=4.79D-06 MaxDP=1.35D-04 DE=-4.88D-07 OVMax= 2.80D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 4 Pass 1 IDiag 1: - E= -118.446181179690 Delta-E= 0.000001486121 Rises=F Damp=F - DIIS: error= 2.34D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446181179690 IErMin= 1 ErrMin= 2.34D-05 - ErrMax= 2.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-08 BMatP= 6.50D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.213 Goal= None Shift= 0.000 - RMSDP=4.79D-06 MaxDP=1.35D-04 DE= 1.49D-06 OVMax= 2.03D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446181144552 Delta-E= 0.000000035138 Rises=F Damp=F - DIIS: error= 4.33D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -118.446181179690 IErMin= 1 ErrMin= 2.34D-05 - ErrMax= 4.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-07 BMatP= 6.50D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.647D+00 0.353D+00 - Coeff: 0.647D+00 0.353D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.213 Goal= None Shift= 0.000 - RMSDP=1.53D-06 MaxDP=3.00D-05 DE= 3.51D-08 OVMax= 1.34D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446181198487 Delta-E= -0.000000053935 Rises=F Damp=F - DIIS: error= 1.35D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446181198487 IErMin= 3 ErrMin= 1.35D-06 - ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.49D-10 BMatP= 6.50D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.116D+00 0.863D-01 0.798D+00 - Coeff: 0.116D+00 0.863D-01 0.798D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.213 Goal= None Shift= 0.000 - RMSDP=1.43D-07 MaxDP=2.70D-06 DE=-5.39D-08 OVMax= 5.33D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446181198629 Delta-E= -0.000000000143 Rises=F Damp=F - DIIS: error= 8.93D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446181198629 IErMin= 4 ErrMin= 8.93D-07 - ErrMax= 8.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-10 BMatP= 6.49D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.185D-01 0.258D-03 0.360D+00 0.658D+00 - Coeff: -0.185D-01 0.258D-03 0.360D+00 0.658D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.213 Goal= None Shift= 0.000 - RMSDP=5.67D-08 MaxDP=1.56D-06 DE=-1.43D-10 OVMax= 2.24D-06 - - Cycle 8 Pass 1 IDiag 1: - E= -118.446181198674 Delta-E= -0.000000000045 Rises=F Damp=F - DIIS: error= 1.88D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446181198674 IErMin= 5 ErrMin= 1.88D-07 - ErrMax= 1.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-12 BMatP= 1.72D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.140D-01-0.560D-02 0.724D-01 0.247D+00 0.701D+00 - Coeff: -0.140D-01-0.560D-02 0.724D-01 0.247D+00 0.701D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.213 Goal= None Shift= 0.000 - RMSDP=1.20D-08 MaxDP=3.21D-07 DE=-4.50D-11 OVMax= 5.01D-07 - - Cycle 9 Pass 1 IDiag 1: - E= -118.446181198677 Delta-E= -0.000000000002 Rises=F Damp=F - DIIS: error= 2.49D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.446181198677 IErMin= 6 ErrMin= 2.49D-08 - ErrMax= 2.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-13 BMatP= 7.71D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.271D-02-0.143D-02 0.429D-02 0.370D-01 0.162D+00 0.801D+00 - Coeff: -0.271D-02-0.143D-02 0.429D-02 0.370D-01 0.162D+00 0.801D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.213 Goal= None Shift= 0.000 - RMSDP=2.50D-09 MaxDP=3.87D-08 DE=-2.27D-12 OVMax= 1.04D-07 - - SCF Done: E(UB3LYP) = -118.446181199 A.U. after 9 cycles - NFock= 9 Conv=0.25D-08 -V/T= 2.0052 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178298479135D+02 PE=-4.193382361752D+02 EE= 1.102963860287D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:01:33 2021, MaxMem= 3355443200 cpu: 40.8 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:01:33 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:01:33 2021, MaxMem= 3355443200 cpu: 3.3 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:01:33 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:01:34 2021, MaxMem= 3355443200 cpu: 13.1 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.29539324D-01-7.46285901D-02-2.14475025D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000416987 0.000229098 -0.001272768 - 2 6 -0.000270944 -0.000306635 0.001645929 - 3 6 -0.000364686 -0.000023242 0.000058251 - 4 1 -0.000643060 0.000882522 0.000269117 - 5 1 0.000988059 -0.000137873 0.000876182 - 6 1 -0.000615031 -0.000939390 -0.000053066 - 7 1 -0.000988537 0.000203491 -0.001122681 - 8 1 0.000001893 0.000005035 -0.000001386 - 9 1 0.001125536 -0.000201012 0.001207877 - 10 1 0.000349782 0.000288007 -0.001607455 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001645929 RMS 0.000752452 - Leave Link 716 at Sat Jun 26 11:01:35 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.001665013 RMS 0.000622334 - Search for a saddle point. - Step number 4 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 4 - ITU= 0 0 0 0 - Eigenvalues --- -0.00019 -0.00003 0.00000 0.00232 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11571 0.13256 0.14291 - Eigenvalues --- 0.17527 0.30841 0.31361 0.32052 0.32885 - Eigenvalues --- 0.33384 0.33578 0.34051 0.61787 - Eigenvectors required to have negative eigenvalues: - A13 R9 D7 D8 D9 - 1 0.93123 -0.32100 0.09939 0.09926 0.09898 - D5 D1 D3 D6 D2 - 1 -0.00637 -0.00625 -0.00603 -0.00581 -0.00568 - Eigenvalue 2 is -2.65D-05 should be greater than 0.000000 Eigenvector: - R9 A13 D9 D8 D7 - 1 -0.86573 -0.36219 0.19952 0.19942 0.19940 - D2 D6 D4 D1 D5 - 1 -0.00059 -0.00057 -0.00056 -0.00053 -0.00051 - RFO step: Lambda0=2.691732997D-06 Lambda=-4.37712367D-05. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.105 - Iteration 1 RMS(Cart)= 0.01228873 RMS(Int)= 0.00003071 - Iteration 2 RMS(Cart)= 0.00007157 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 3.93D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83408 0.00023 0.00000 0.00014 0.00014 2.83422 - R2 2.07400 -0.00112 0.00000 -0.00035 -0.00035 2.07365 - R3 2.06852 -0.00133 0.00000 -0.00040 -0.00040 2.06811 - R4 2.07401 -0.00112 0.00000 -0.00035 -0.00035 2.07366 - R5 2.51402 -0.00116 0.00000 -0.00020 -0.00020 2.51382 - R6 2.06206 -0.00151 0.00000 -0.00046 -0.00046 2.06161 - R7 2.05728 -0.00166 0.00000 -0.00048 -0.00048 2.05680 - R8 2.05336 -0.00167 0.00000 -0.00047 -0.00047 2.05289 - R9 8.27102 0.00001 0.00000 0.04934 0.04934 8.32037 - A1 1.93788 0.00007 0.00000 0.00004 0.00004 1.93791 - A2 1.94759 -0.00005 0.00000 -0.00007 -0.00007 1.94752 - A3 1.93780 0.00011 0.00000 0.00005 0.00005 1.93785 - A4 1.88849 -0.00002 0.00000 -0.00001 -0.00001 1.88847 - A5 1.86049 -0.00008 0.00000 -0.00001 -0.00001 1.86048 - A6 1.88841 -0.00003 0.00000 0.00000 0.00000 1.88842 - A7 2.18761 -0.00003 0.00000 -0.00007 -0.00007 2.18754 - A8 2.02379 -0.00006 0.00000 -0.00006 -0.00006 2.02373 - A9 2.07178 0.00010 0.00000 0.00014 0.00014 2.07192 - A10 2.12144 0.00008 0.00000 0.00007 0.00007 2.12152 - A11 2.12268 0.00009 0.00000 0.00008 0.00008 2.12276 - A12 2.03906 -0.00017 0.00000 -0.00015 -0.00015 2.03891 - A13 2.60522 0.00001 0.00000 0.00768 0.00768 2.61289 - D1 -2.11045 0.00001 0.00000 0.00037 0.00037 -2.11007 - D2 1.03112 0.00001 0.00000 0.00037 0.00037 1.03149 - D3 -0.00206 0.00000 0.00000 0.00033 0.00033 -0.00172 - D4 3.13950 0.00001 0.00000 0.00033 0.00033 3.13983 - D5 2.10618 -0.00000 0.00000 0.00033 0.00033 2.10651 - D6 -1.03544 0.00000 0.00000 0.00032 0.00032 -1.03512 - D7 -2.09227 0.00004 0.00000 -0.01302 -0.01302 -2.10530 - D8 2.07817 -0.00006 0.00000 -0.01309 -0.01309 2.06508 - D9 0.05053 0.00002 0.00000 -0.01307 -0.01307 0.03746 - D10 0.00017 -0.00000 0.00000 -0.00002 -0.00002 0.00015 - D11 -3.14148 0.00000 0.00000 -0.00002 -0.00002 -3.14150 - D12 -3.14139 -0.00000 0.00000 -0.00001 -0.00001 -3.14141 - D13 0.00014 -0.00000 0.00000 -0.00001 -0.00001 0.00013 - Item Value Threshold Converged? - Maximum Force 0.001665 0.000015 NO - RMS Force 0.000622 0.000010 NO - Maximum Displacement 0.039310 0.000060 NO - RMS Displacement 0.012307 0.000040 NO - Predicted change in Energy=-4.165374D-06 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:01:35 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.317996 -0.407029 -0.342238 - 2 6 0 -0.198187 -0.659431 1.043138 - 3 6 0 -1.481754 -0.738230 1.383481 - 4 1 0 0.959870 -1.230659 -0.679530 - 5 1 0 -0.498790 -0.293475 -1.061736 - 6 1 0 0.931769 0.502032 -0.374256 - 7 1 0 0.558427 -0.785620 1.818894 - 8 1 0 1.675337 4.532481 -1.983151 - 9 1 0 -2.274538 -0.619722 0.647215 - 10 1 0 -1.788833 -0.923868 2.408849 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.499806 0.000000 - 3 C 2.515333 1.330258 0.000000 - 4 H 1.097330 2.152901 3.234196 0.000000 - 5 H 1.094399 2.157494 2.672659 1.775410 0.000000 - 6 H 1.097331 2.152859 3.233107 1.759602 1.775375 - 7 H 2.207176 1.090956 2.086664 2.569306 3.107722 - 8 H 5.379009 6.294797 7.005843 5.951899 5.372680 - 9 H 2.783072 2.114135 1.088410 3.548928 2.486007 - 10 H 3.503474 2.113114 1.086343 4.145790 3.755871 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.570474 0.000000 - 8 H 4.402948 6.632136 0.000000 - 9 H 3.547131 3.070186 7.004680 0.000000 - 10 H 4.144942 2.424209 7.814211 1.852504 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 8.03D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.892023 -0.589414 0.243090 - 2 6 0 0.388632 -0.176630 -0.419444 - 3 6 0 1.350743 0.545464 0.148458 - 4 1 0 -0.991304 -1.682080 0.262010 - 5 1 0 -0.948879 -0.223111 1.272798 - 6 1 0 -1.761037 -0.205163 -0.305820 - 7 1 0 0.520462 -0.506586 -1.450915 - 8 1 0 -5.427472 2.231037 -0.396051 - 9 1 0 1.267526 0.898559 1.174633 - 10 1 0 2.256592 0.810823 -0.389279 - --------------------------------------------------------------------- - Rotational constants (GHZ): 19.7875829 6.0153952 5.4819731 - Leave Link 202 at Sat Jun 26 11:01:35 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.7604328374 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:01:35 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.43D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:01:35 2021, MaxMem= 3355443200 cpu: 1.2 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:01:35 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.999997 -0.002172 -0.000588 -0.001336 Ang= -0.30 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.461771186947 - Leave Link 401 at Sat Jun 26 11:01:35 2021, MaxMem= 3355443200 cpu: 2.8 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446173013434 - DIIS: error= 3.58D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446173013434 IErMin= 1 ErrMin= 3.58D-04 - ErrMax= 3.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-05 BMatP= 3.08D-05 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.58D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.617 Goal= None Shift= 0.000 - RMSDP=3.12D-05 MaxDP=4.12D-04 OVMax= 1.53D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446187308924 Delta-E= -0.000014295491 Rises=F Damp=F - DIIS: error= 5.39D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446187308924 IErMin= 2 ErrMin= 5.39D-05 - ErrMax= 5.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-07 BMatP= 3.08D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.765D-01 0.108D+01 - Coeff: -0.765D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.213 Goal= None Shift= 0.000 - RMSDP=4.59D-06 MaxDP=4.64D-05 DE=-1.43D-05 OVMax= 2.49D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446185271839 Delta-E= 0.000002037085 Rises=F Damp=F - DIIS: error= 1.74D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446185271839 IErMin= 1 ErrMin= 1.74D-05 - ErrMax= 1.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-08 BMatP= 6.09D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.213 Goal= None Shift= 0.000 - RMSDP=4.59D-06 MaxDP=4.64D-05 DE= 2.04D-06 OVMax= 7.18D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446185269432 Delta-E= 0.000000002407 Rises=F Damp=F - DIIS: error= 2.02D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -118.446185271839 IErMin= 1 ErrMin= 1.74D-05 - ErrMax= 2.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-08 BMatP= 6.09D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.532D+00 0.468D+00 - Coeff: 0.532D+00 0.468D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.213 Goal= None Shift= 0.000 - RMSDP=9.92D-07 MaxDP=2.45D-05 DE= 2.41D-09 OVMax= 4.57D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446185289217 Delta-E= -0.000000019785 Rises=F Damp=F - DIIS: error= 2.62D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446185289217 IErMin= 3 ErrMin= 2.62D-06 - ErrMax= 2.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-10 BMatP= 6.09D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.172D+00 0.171D+00 0.656D+00 - Coeff: 0.172D+00 0.171D+00 0.656D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.213 Goal= None Shift= 0.000 - RMSDP=1.82D-07 MaxDP=3.74D-06 DE=-1.98D-08 OVMax= 1.44D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446185289301 Delta-E= -0.000000000084 Rises=F Damp=F - DIIS: error= 2.10D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446185289301 IErMin= 4 ErrMin= 2.10D-06 - ErrMax= 2.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-10 BMatP= 8.58D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.137D-01 0.104D-02 0.461D+00 0.552D+00 - Coeff: -0.137D-01 0.104D-02 0.461D+00 0.552D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.213 Goal= None Shift= 0.000 - RMSDP=9.15D-08 MaxDP=1.62D-06 DE=-8.41D-11 OVMax= 6.80D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446185289451 Delta-E= -0.000000000150 Rises=F Damp=F - DIIS: error= 1.29D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446185289451 IErMin= 5 ErrMin= 1.29D-07 - ErrMax= 1.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-12 BMatP= 5.72D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.151D-01-0.100D-01 0.103D+00 0.173D+00 0.748D+00 - Coeff: -0.151D-01-0.100D-01 0.103D+00 0.173D+00 0.748D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.213 Goal= None Shift= 0.000 - RMSDP=1.15D-08 MaxDP=1.82D-07 DE=-1.50D-10 OVMax= 4.81D-07 - - Cycle 8 Pass 1 IDiag 1: - E= -118.446185289452 Delta-E= -0.000000000001 Rises=F Damp=F - DIIS: error= 3.64D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.446185289452 IErMin= 6 ErrMin= 3.64D-08 - ErrMax= 3.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-13 BMatP= 6.22D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.576D-02-0.417D-02 0.253D-01 0.513D-01 0.324D+00 0.610D+00 - Coeff: -0.576D-02-0.417D-02 0.253D-01 0.513D-01 0.324D+00 0.610D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.213 Goal= None Shift= 0.000 - RMSDP=3.31D-09 MaxDP=7.22D-08 DE=-1.11D-12 OVMax= 1.20D-07 - - SCF Done: E(UB3LYP) = -118.446185289 A.U. after 8 cycles - NFock= 8 Conv=0.33D-08 -V/T= 2.0052 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178317940480D+02 PE=-4.193289240655D+02 EE= 1.102905118906D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:01:40 2021, MaxMem= 3355443200 cpu: 39.5 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:01:40 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:01:40 2021, MaxMem= 3355443200 cpu: 3.7 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:01:40 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:01:42 2021, MaxMem= 3355443200 cpu: 12.4 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.29511147D-01-7.44816275D-02-2.15904052D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000372086 0.000206180 -0.001140578 - 2 6 -0.000238799 -0.000275552 0.001475763 - 3 6 -0.000329988 -0.000022728 0.000052947 - 4 1 -0.000579827 0.000788908 0.000241461 - 5 1 0.000887688 -0.000119062 0.000785117 - 6 1 -0.000548683 -0.000845076 -0.000047150 - 7 1 -0.000889086 0.000177525 -0.001007076 - 8 1 0.000001844 0.000005054 -0.000001434 - 9 1 0.001012392 -0.000174507 0.001084008 - 10 1 0.000312373 0.000259258 -0.001443058 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001475763 RMS 0.000675073 - Leave Link 716 at Sat Jun 26 11:01:42 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.001494520 RMS 0.000558404 - Search for a saddle point. - Step number 5 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 4 5 - ITU= 0 0 0 0 0 - Eigenvalues --- -0.00021 0.00000 0.00001 0.00232 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11571 0.13256 0.14291 - Eigenvalues --- 0.17527 0.30840 0.31361 0.32051 0.32885 - Eigenvalues --- 0.33379 0.33577 0.34046 0.61787 - Eigenvectors required to have negative eigenvalues: - A13 R9 D7 D8 D9 - 1 0.93416 -0.31729 0.09416 0.09409 0.09377 - D5 D1 D3 D6 D2 - 1 -0.00523 -0.00515 -0.00498 -0.00472 -0.00465 - RFO step: Lambda0=1.604132269D-06 Lambda=-3.37300475D-05. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.228 - Iteration 1 RMS(Cart)= 0.00962804 RMS(Int)= 0.00001980 - Iteration 2 RMS(Cart)= 0.00003161 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 3.49D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83422 0.00020 0.00000 0.00027 0.00027 2.83449 - R2 2.07365 -0.00101 0.00000 -0.00069 -0.00069 2.07296 - R3 2.06811 -0.00119 0.00000 -0.00080 -0.00080 2.06731 - R4 2.07366 -0.00100 0.00000 -0.00070 -0.00070 2.07296 - R5 2.51382 -0.00104 0.00000 -0.00038 -0.00038 2.51344 - R6 2.06161 -0.00135 0.00000 -0.00091 -0.00091 2.06070 - R7 2.05680 -0.00149 0.00000 -0.00097 -0.00097 2.05583 - R8 2.05289 -0.00149 0.00000 -0.00094 -0.00094 2.05195 - R9 8.32037 0.00001 0.00000 0.04990 0.04990 8.37027 - A1 1.93791 0.00006 0.00000 0.00008 0.00008 1.93799 - A2 1.94752 -0.00004 0.00000 -0.00013 -0.00013 1.94739 - A3 1.93785 0.00009 0.00000 0.00011 0.00011 1.93796 - A4 1.88847 -0.00002 0.00000 -0.00003 -0.00003 1.88845 - A5 1.86048 -0.00007 0.00000 -0.00002 -0.00002 1.86047 - A6 1.88842 -0.00003 0.00000 -0.00001 -0.00001 1.88840 - A7 2.18754 -0.00003 0.00000 -0.00014 -0.00014 2.18740 - A8 2.02373 -0.00006 0.00000 -0.00013 -0.00013 2.02360 - A9 2.07192 0.00009 0.00000 0.00026 0.00026 2.07218 - A10 2.12152 0.00007 0.00000 0.00015 0.00015 2.12166 - A11 2.12276 0.00008 0.00000 0.00015 0.00015 2.12291 - A12 2.03891 -0.00015 0.00000 -0.00030 -0.00030 2.03861 - A13 2.61289 0.00001 0.00000 -0.00119 -0.00119 2.61171 - D1 -2.11007 0.00001 0.00000 0.00050 0.00050 -2.10957 - D2 1.03149 0.00001 0.00000 0.00050 0.00050 1.03199 - D3 -0.00172 0.00000 0.00000 0.00043 0.00043 -0.00129 - D4 3.13983 0.00000 0.00000 0.00043 0.00043 3.14026 - D5 2.10651 -0.00000 0.00000 0.00040 0.00040 2.10691 - D6 -1.03512 -0.00000 0.00000 0.00040 0.00040 -1.03472 - D7 -2.10530 0.00003 0.00000 -0.01086 -0.01086 -2.11616 - D8 2.06508 -0.00005 0.00000 -0.01101 -0.01101 2.05407 - D9 0.03746 0.00002 0.00000 -0.01096 -0.01096 0.02650 - D10 0.00015 -0.00000 0.00000 -0.00004 -0.00004 0.00010 - D11 -3.14150 0.00000 0.00000 -0.00002 -0.00002 -3.14153 - D12 -3.14141 -0.00000 0.00000 -0.00004 -0.00004 -3.14145 - D13 0.00013 -0.00000 0.00000 -0.00002 -0.00002 0.00010 - Item Value Threshold Converged? - Maximum Force 0.001495 0.000015 NO - RMS Force 0.000558 0.000010 NO - Maximum Displacement 0.034895 0.000060 NO - RMS Displacement 0.009639 0.000040 NO - Predicted change in Energy=-6.531058D-06 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:01:42 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.316777 -0.406611 -0.339907 - 2 6 0 -0.199500 -0.662598 1.044930 - 3 6 0 -1.482921 -0.742880 1.384685 - 4 1 0 0.958550 -1.229003 -0.679211 - 5 1 0 -0.499758 -0.291450 -1.058786 - 6 1 0 0.930188 0.502325 -0.369718 - 7 1 0 0.556844 -0.790120 1.820053 - 8 1 0 1.686613 4.550947 -1.999342 - 9 1 0 -2.275308 -0.623095 0.648955 - 10 1 0 -1.790189 -0.931037 2.409008 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.499948 0.000000 - 3 C 2.515195 1.330056 0.000000 - 4 H 1.096964 2.152802 3.233692 0.000000 - 5 H 1.093974 2.157203 2.672256 1.774752 0.000000 - 6 H 1.096963 2.152782 3.232888 1.759002 1.774723 - 7 H 2.206839 1.090474 2.086245 2.569106 3.106894 - 8 H 5.404401 6.325035 7.037200 5.973327 5.395709 - 9 H 2.782736 2.113608 1.087899 3.548097 2.485749 - 10 H 3.502979 2.112596 1.085843 4.145052 3.754981 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.569999 0.000000 - 8 H 4.429355 6.662668 0.000000 - 9 H 3.546756 3.069276 7.034274 0.000000 - 10 H 4.144430 2.423900 7.846901 1.851474 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 5.97D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.890151 -0.589338 0.244128 - 2 6 0 0.390710 -0.177517 -0.418930 - 3 6 0 1.351245 0.547740 0.147129 - 4 1 0 -0.987975 -1.681680 0.267570 - 5 1 0 -0.948360 -0.218937 1.271840 - 6 1 0 -1.758931 -0.208701 -0.306929 - 7 1 0 0.523629 -0.511123 -1.448577 - 8 1 0 -5.462897 2.218511 -0.398932 - 9 1 0 1.266768 0.904480 1.171397 - 10 1 0 2.256941 0.812141 -0.390328 - --------------------------------------------------------------------- - Rotational constants (GHZ): 19.8014995 5.9905387 5.4606954 - Leave Link 202 at Sat Jun 26 11:01:42 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.7623231283 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:01:42 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.43D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:01:42 2021, MaxMem= 3355443200 cpu: 1.2 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:01:42 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999998 0.001389 -0.000112 -0.001310 Ang= 0.22 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.461992658114 - Leave Link 401 at Sat Jun 26 11:01:42 2021, MaxMem= 3355443200 cpu: 2.7 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446190788145 - DIIS: error= 1.51D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446190788145 IErMin= 1 ErrMin= 1.51D-04 - ErrMax= 1.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-06 BMatP= 6.59D-06 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=1.40D-05 MaxDP=1.30D-04 OVMax= 7.96D-04 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446193773869 Delta-E= -0.000002985724 Rises=F Damp=F - DIIS: error= 2.67D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446193773869 IErMin= 2 ErrMin= 2.67D-05 - ErrMax= 2.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-07 BMatP= 6.59D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.210D-01 0.102D+01 - Coeff: -0.210D-01 0.102D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.214 Goal= None Shift= 0.000 - RMSDP=3.66D-06 MaxDP=8.32D-05 DE=-2.99D-06 OVMax= 1.61D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446191693999 Delta-E= 0.000002079870 Rises=F Damp=F - DIIS: error= 3.20D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446191693999 IErMin= 1 ErrMin= 3.20D-05 - ErrMax= 3.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-07 BMatP= 2.23D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.214 Goal= None Shift= 0.000 - RMSDP=3.66D-06 MaxDP=8.32D-05 DE= 2.08D-06 OVMax= 2.01D-04 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446191659290 Delta-E= 0.000000034709 Rises=F Damp=F - DIIS: error= 3.75D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -118.446191693999 IErMin= 1 ErrMin= 3.20D-05 - ErrMax= 3.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-07 BMatP= 2.23D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.563D+00 0.437D+00 - Coeff: 0.563D+00 0.437D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.214 Goal= None Shift= 0.000 - RMSDP=2.12D-06 MaxDP=5.98D-05 DE= 3.47D-08 OVMax= 1.47D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446191750002 Delta-E= -0.000000090712 Rises=F Damp=F - DIIS: error= 8.74D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446191750002 IErMin= 3 ErrMin= 8.74D-06 - ErrMax= 8.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-08 BMatP= 2.23D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.329D+00 0.270D+00 0.401D+00 - Coeff: 0.329D+00 0.270D+00 0.401D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.214 Goal= None Shift= 0.000 - RMSDP=3.72D-07 MaxDP=8.03D-06 DE=-9.07D-08 OVMax= 2.88D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446191752645 Delta-E= -0.000000002642 Rises=F Damp=F - DIIS: error= 7.03D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446191752645 IErMin= 4 ErrMin= 7.03D-07 - ErrMax= 7.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-10 BMatP= 1.02D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.117D-01 0.121D-01 0.973D-01 0.879D+00 - Coeff: 0.117D-01 0.121D-01 0.973D-01 0.879D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.214 Goal= None Shift= 0.000 - RMSDP=5.65D-08 MaxDP=6.47D-07 DE=-2.64D-09 OVMax= 2.53D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446191752677 Delta-E= -0.000000000032 Rises=F Damp=F - DIIS: error= 1.42D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446191752677 IErMin= 5 ErrMin= 1.42D-07 - ErrMax= 1.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.36D-12 BMatP= 1.17D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.128D-01-0.960D-02 0.116D-01 0.280D+00 0.731D+00 - Coeff: -0.128D-01-0.960D-02 0.116D-01 0.280D+00 0.731D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.214 Goal= None Shift= 0.000 - RMSDP=1.41D-08 MaxDP=1.98D-07 DE=-3.22D-11 OVMax= 5.37D-07 - - Cycle 8 Pass 1 IDiag 1: - E= -118.446191752679 Delta-E= -0.000000000002 Rises=F Damp=F - DIIS: error= 4.08D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.446191752679 IErMin= 6 ErrMin= 4.08D-08 - ErrMax= 4.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-13 BMatP= 7.36D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.605D-02-0.463D-02 0.123D-02 0.873D-01 0.331D+00 0.592D+00 - Coeff: -0.605D-02-0.463D-02 0.123D-02 0.873D-01 0.331D+00 0.592D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.214 Goal= None Shift= 0.000 - RMSDP=3.78D-09 MaxDP=8.59D-08 DE=-2.39D-12 OVMax= 1.27D-07 - - SCF Done: E(UB3LYP) = -118.446191753 A.U. after 8 cycles - NFock= 8 Conv=0.38D-08 -V/T= 2.0052 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178356738770D+02 PE=-4.193356436567D+02 EE= 1.102914548987D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:01:47 2021, MaxMem= 3355443200 cpu: 38.8 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:01:47 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:01:47 2021, MaxMem= 3355443200 cpu: 3.5 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:01:47 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:01:49 2021, MaxMem= 3355443200 cpu: 12.9 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.29255030D-01-7.46947698D-02-2.13688594D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000287968 0.000160850 -0.000879937 - 2 6 -0.000184230 -0.000215220 0.001137821 - 3 6 -0.000254240 -0.000017660 0.000040738 - 4 1 -0.000447424 0.000608122 0.000187703 - 5 1 0.000684663 -0.000093349 0.000605632 - 6 1 -0.000424475 -0.000652248 -0.000037225 - 7 1 -0.000685685 0.000138445 -0.000776393 - 8 1 0.000001791 0.000004991 -0.000001444 - 9 1 0.000780505 -0.000136539 0.000835564 - 10 1 0.000241127 0.000202608 -0.001112459 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001137821 RMS 0.000520768 - Leave Link 716 at Sat Jun 26 11:01:49 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.001152624 RMS 0.000430685 - Search for a saddle point. - Step number 6 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 4 5 - 6 - ITU= 0 0 0 0 0 0 - Eigenvalues --- -0.00018 -0.00000 0.00000 0.00232 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11571 0.13256 0.14291 - Eigenvalues --- 0.17527 0.30840 0.31361 0.32051 0.32885 - Eigenvalues --- 0.33380 0.33577 0.34046 0.61787 - Eigenvectors required to have negative eigenvalues: - A13 R9 D7 D8 D9 - 1 -0.96782 0.21006 -0.07975 -0.07961 -0.07931 - D5 D1 D3 D6 D2 - 1 0.00619 0.00606 0.00585 0.00561 0.00548 - Eigenvalue 2 is -3.99D-06 should be greater than 0.000000 Eigenvector: - R9 A13 D9 D8 D7 - 1 0.91493 0.24431 -0.18555 -0.18550 -0.18544 - D5 D1 D3 D6 D2 - 1 -0.00044 -0.00039 -0.00038 -0.00035 -0.00030 - RFO step: Lambda0=1.570775578D-06 Lambda=-2.17536577D-05. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.135 - Iteration 1 RMS(Cart)= 0.01093871 RMS(Int)= 0.00001501 - Iteration 2 RMS(Cart)= 0.00004082 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 3.58D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83449 0.00016 0.00000 0.00012 0.00012 2.83461 - R2 2.07296 -0.00078 0.00000 -0.00031 -0.00031 2.07265 - R3 2.06731 -0.00092 0.00000 -0.00036 -0.00036 2.06695 - R4 2.07296 -0.00077 0.00000 -0.00031 -0.00031 2.07265 - R5 2.51344 -0.00080 0.00000 -0.00017 -0.00017 2.51327 - R6 2.06070 -0.00104 0.00000 -0.00040 -0.00040 2.06030 - R7 2.05583 -0.00115 0.00000 -0.00042 -0.00042 2.05541 - R8 2.05195 -0.00115 0.00000 -0.00041 -0.00041 2.05153 - R9 8.37027 0.00001 0.00000 0.04991 0.04991 8.42018 - A1 1.93799 0.00005 0.00000 0.00003 0.00003 1.93803 - A2 1.94739 -0.00003 0.00000 -0.00006 -0.00006 1.94733 - A3 1.93796 0.00007 0.00000 0.00005 0.00005 1.93801 - A4 1.88845 -0.00001 0.00000 -0.00001 -0.00001 1.88843 - A5 1.86047 -0.00005 0.00000 -0.00001 -0.00001 1.86046 - A6 1.88840 -0.00002 0.00000 -0.00000 -0.00000 1.88840 - A7 2.18740 -0.00002 0.00000 -0.00006 -0.00006 2.18734 - A8 2.02360 -0.00004 0.00000 -0.00006 -0.00006 2.02354 - A9 2.07218 0.00007 0.00000 0.00012 0.00012 2.07230 - A10 2.12166 0.00005 0.00000 0.00007 0.00007 2.12173 - A11 2.12291 0.00006 0.00000 0.00007 0.00007 2.12298 - A12 2.03861 -0.00012 0.00000 -0.00014 -0.00014 2.03848 - A13 2.61171 0.00001 0.00000 0.00142 0.00142 2.61312 - D1 -2.10957 0.00001 0.00000 0.00029 0.00029 -2.10928 - D2 1.03199 0.00001 0.00000 0.00029 0.00029 1.03227 - D3 -0.00129 0.00000 0.00000 0.00026 0.00026 -0.00104 - D4 3.14026 0.00000 0.00000 0.00025 0.00025 3.14052 - D5 2.10691 -0.00000 0.00000 0.00025 0.00025 2.10716 - D6 -1.03472 0.00000 0.00000 0.00024 0.00024 -1.03447 - D7 -2.11616 0.00003 0.00000 -0.01452 -0.01452 -2.13068 - D8 2.05407 -0.00004 0.00000 -0.01458 -0.01458 2.03948 - D9 0.02650 0.00001 0.00000 -0.01456 -0.01456 0.01193 - D10 0.00010 -0.00000 0.00000 -0.00002 -0.00002 0.00008 - D11 -3.14153 0.00000 0.00000 -0.00002 -0.00002 -3.14154 - D12 -3.14145 -0.00000 0.00000 -0.00002 -0.00002 -3.14147 - D13 0.00010 -0.00000 0.00000 -0.00001 -0.00001 0.00009 - Item Value Threshold Converged? - Maximum Force 0.001153 0.000015 NO - RMS Force 0.000431 0.000010 NO - Maximum Displacement 0.035758 0.000060 NO - RMS Displacement 0.010952 0.000040 NO - Predicted change in Energy=-2.575007D-06 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:01:49 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.314597 -0.405368 -0.337675 - 2 6 0 -0.201019 -0.665337 1.046737 - 3 6 0 -1.484165 -0.749104 1.386331 - 4 1 0 0.957812 -1.225655 -0.678816 - 5 1 0 -0.502159 -0.290292 -1.056030 - 6 1 0 0.926138 0.504687 -0.365668 - 7 1 0 0.555568 -0.792764 1.821339 - 8 1 0 1.702247 4.569869 -2.016666 - 9 1 0 -2.276718 -0.629551 0.651072 - 10 1 0 -1.791006 -0.940005 2.410042 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500013 0.000000 - 3 C 2.515134 1.329964 0.000000 - 4 H 1.096801 2.152760 3.233448 0.000000 - 5 H 1.093785 2.157075 2.672073 1.774460 0.000000 - 6 H 1.096798 2.152749 3.232809 1.758735 1.774436 - 7 H 2.206691 1.090262 2.086061 2.569041 3.106528 - 8 H 5.431166 6.357220 7.072842 5.994341 5.422490 - 9 H 2.782587 2.113375 1.087676 3.547693 2.485629 - 10 H 3.502763 2.112368 1.085623 4.144712 3.754585 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.569767 0.000000 - 8 H 4.455765 6.693504 0.000000 - 9 H 3.546624 3.068877 7.069862 0.000000 - 10 H 4.144222 2.423770 7.883988 1.851019 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 5.20D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.888333 -0.588673 0.245008 - 2 6 0 0.392387 -0.177428 -0.418823 - 3 6 0 1.352669 0.548878 0.146105 - 4 1 0 -0.985722 -1.680849 0.270319 - 5 1 0 -0.946575 -0.216619 1.271921 - 6 1 0 -1.757193 -0.209373 -0.306518 - 7 1 0 0.525202 -0.512451 -1.447798 - 8 1 0 -5.502371 2.202846 -0.399696 - 9 1 0 1.268223 0.907019 1.169648 - 10 1 0 2.258098 0.812765 -0.391612 - --------------------------------------------------------------------- - Rotational constants (GHZ): 19.8452250 5.9595218 5.4378500 - Leave Link 202 at Sat Jun 26 11:01:49 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.7571368505 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:01:49 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.43D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:01:49 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:01:49 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.999999 0.000774 -0.000255 -0.001299 Ang= 0.18 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462091361841 - Leave Link 401 at Sat Jun 26 11:01:49 2021, MaxMem= 3355443200 cpu: 2.7 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446191813147 - DIIS: error= 2.02D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446191813147 IErMin= 1 ErrMin= 2.02D-04 - ErrMax= 2.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.30D-06 BMatP= 9.30D-06 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.02D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=1.74D-05 MaxDP=2.12D-04 OVMax= 7.50D-04 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446196195666 Delta-E= -0.000004382519 Rises=F Damp=F - DIIS: error= 2.29D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446196195666 IErMin= 2 ErrMin= 2.29D-05 - ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 9.30D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.708D-01 0.107D+01 - Coeff: -0.708D-01 0.107D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.214 Goal= None Shift= 0.000 - RMSDP=2.72D-06 MaxDP=3.58D-05 DE=-4.38D-06 OVMax= 1.34D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446194244711 Delta-E= 0.000001950955 Rises=F Damp=F - DIIS: error= 1.54D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446194244711 IErMin= 1 ErrMin= 1.54D-05 - ErrMax= 1.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-08 BMatP= 5.04D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.215 Goal= None Shift= 0.000 - RMSDP=2.72D-06 MaxDP=3.58D-05 DE= 1.95D-06 OVMax= 8.22D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446194240511 Delta-E= 0.000000004200 Rises=F Damp=F - DIIS: error= 1.79D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -118.446194244711 IErMin= 1 ErrMin= 1.54D-05 - ErrMax= 1.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-08 BMatP= 5.04D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.545D+00 0.455D+00 - Coeff: 0.545D+00 0.455D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.215 Goal= None Shift= 0.000 - RMSDP=9.49D-07 MaxDP=2.59D-05 DE= 4.20D-09 OVMax= 5.75D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446194258246 Delta-E= -0.000000017735 Rises=F Damp=F - DIIS: error= 3.71D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446194258246 IErMin= 3 ErrMin= 3.71D-06 - ErrMax= 3.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-09 BMatP= 5.04D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.260D+00 0.238D+00 0.501D+00 - Coeff: 0.260D+00 0.238D+00 0.501D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.215 Goal= None Shift= 0.000 - RMSDP=1.90D-07 MaxDP=4.03D-06 DE=-1.77D-08 OVMax= 1.53D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446194258618 Delta-E= -0.000000000372 Rises=F Damp=F - DIIS: error= 1.31D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446194258618 IErMin= 4 ErrMin= 1.31D-06 - ErrMax= 1.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-10 BMatP= 1.68D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.605D-02 0.628D-02 0.285D+00 0.715D+00 - Coeff: -0.605D-02 0.628D-02 0.285D+00 0.715D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.215 Goal= None Shift= 0.000 - RMSDP=6.71D-08 MaxDP=1.09D-06 DE=-3.72D-10 OVMax= 4.25D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446194258688 Delta-E= -0.000000000069 Rises=F Damp=F - DIIS: error= 8.04D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446194258688 IErMin= 5 ErrMin= 8.04D-08 - ErrMax= 8.04D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-12 BMatP= 2.61D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.121D-01-0.723D-02 0.671D-01 0.217D+00 0.735D+00 - Coeff: -0.121D-01-0.723D-02 0.671D-01 0.217D+00 0.735D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.215 Goal= None Shift= 0.000 - RMSDP=9.18D-09 MaxDP=1.30D-07 DE=-6.93D-11 OVMax= 3.56D-07 - - SCF Done: E(UB3LYP) = -118.446194259 A.U. after 7 cycles - NFock= 7 Conv=0.92D-08 -V/T= 2.0052 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178373913260D+02 PE=-4.193265621374D+02 EE= 1.102858397022D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:01:53 2021, MaxMem= 3355443200 cpu: 33.0 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:01:53 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:01:54 2021, MaxMem= 3355443200 cpu: 3.5 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:01:54 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:01:55 2021, MaxMem= 3355443200 cpu: 13.5 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.29147526D-01-7.47779728D-02-2.12211368D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000249434 0.000141428 -0.000763490 - 2 6 -0.000156751 -0.000189158 0.000987095 - 3 6 -0.000223859 -0.000016099 0.000036060 - 4 1 -0.000389375 0.000526876 0.000164274 - 5 1 0.000595120 -0.000081044 0.000525798 - 6 1 -0.000368394 -0.000566895 -0.000033263 - 7 1 -0.000596672 0.000120303 -0.000674448 - 8 1 0.000001724 0.000004769 -0.000001387 - 9 1 0.000679244 -0.000118714 0.000726089 - 10 1 0.000209529 0.000178534 -0.000966730 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000987095 RMS 0.000452457 - Leave Link 716 at Sat Jun 26 11:01:55 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.001002064 RMS 0.000374182 - Search for a saddle point. - Step number 7 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 4 5 - 6 7 - ITU= 0 0 0 0 0 0 0 - Eigenvalues --- -0.00018 0.00000 0.00000 0.00232 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11571 0.13256 0.14291 - Eigenvalues --- 0.17527 0.30840 0.31361 0.32051 0.32885 - Eigenvalues --- 0.33378 0.33576 0.34045 0.61787 - Eigenvectors required to have negative eigenvalues: - A13 R9 D7 D8 D9 - 1 0.98686 -0.12782 0.05665 0.05651 0.05620 - D5 D1 D3 D6 D2 - 1 -0.00607 -0.00593 -0.00573 -0.00549 -0.00535 - RFO step: Lambda0=1.346424893D-06 Lambda=-1.64501252D-05. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.173 - Iteration 1 RMS(Cart)= 0.01193580 RMS(Int)= 0.00006897 - Iteration 2 RMS(Cart)= 0.00010415 RMS(Int)= 0.00000001 - Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.24D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83461 0.00013 0.00000 0.00014 0.00014 2.83475 - R2 2.07265 -0.00067 0.00000 -0.00034 -0.00034 2.07231 - R3 2.06695 -0.00080 0.00000 -0.00040 -0.00040 2.06656 - R4 2.07265 -0.00067 0.00000 -0.00035 -0.00035 2.07230 - R5 2.51327 -0.00070 0.00000 -0.00019 -0.00019 2.51308 - R6 2.06030 -0.00091 0.00000 -0.00045 -0.00045 2.05985 - R7 2.05541 -0.00100 0.00000 -0.00048 -0.00048 2.05493 - R8 2.05153 -0.00100 0.00000 -0.00047 -0.00047 2.05106 - R9 8.42018 0.00001 0.00000 0.04959 0.04959 8.46977 - A1 1.93803 0.00004 0.00000 0.00004 0.00004 1.93806 - A2 1.94733 -0.00003 0.00000 -0.00006 -0.00006 1.94727 - A3 1.93801 0.00006 0.00000 0.00006 0.00006 1.93807 - A4 1.88843 -0.00001 0.00000 -0.00001 -0.00001 1.88842 - A5 1.86046 -0.00005 0.00000 -0.00001 -0.00001 1.86045 - A6 1.88840 -0.00002 0.00000 -0.00000 -0.00000 1.88840 - A7 2.18734 -0.00002 0.00000 -0.00007 -0.00007 2.18727 - A8 2.02354 -0.00004 0.00000 -0.00007 -0.00007 2.02348 - A9 2.07230 0.00006 0.00000 0.00013 0.00013 2.07243 - A10 2.12173 0.00005 0.00000 0.00008 0.00008 2.12181 - A11 2.12298 0.00006 0.00000 0.00007 0.00007 2.12305 - A12 2.03848 -0.00010 0.00000 -0.00015 -0.00015 2.03833 - A13 2.61312 0.00001 0.00000 -0.00538 -0.00538 2.60775 - D1 -2.10928 0.00001 0.00000 0.00032 0.00032 -2.10896 - D2 1.03227 0.00001 0.00000 0.00032 0.00032 1.03259 - D3 -0.00104 0.00000 0.00000 0.00029 0.00029 -0.00075 - D4 3.14052 0.00000 0.00000 0.00028 0.00028 3.14080 - D5 2.10716 -0.00000 0.00000 0.00028 0.00028 2.10743 - D6 -1.03447 0.00000 0.00000 0.00027 0.00027 -1.03420 - D7 -2.13068 0.00002 0.00000 -0.01867 -0.01867 -2.14935 - D8 2.03948 -0.00004 0.00000 -0.01874 -0.01874 2.02074 - D9 0.01193 0.00001 0.00000 -0.01872 -0.01872 -0.00678 - D10 0.00008 -0.00000 0.00000 -0.00003 -0.00003 0.00006 - D11 -3.14154 0.00000 0.00000 -0.00002 -0.00002 -3.14156 - D12 -3.14147 -0.00000 0.00000 -0.00002 -0.00002 -3.14149 - D13 0.00009 -0.00000 0.00000 -0.00001 -0.00001 0.00008 - Item Value Threshold Converged? - Maximum Force 0.001002 0.000015 NO - RMS Force 0.000374 0.000010 NO - Maximum Displacement 0.042386 0.000060 NO - RMS Displacement 0.011981 0.000040 NO - Predicted change in Energy=-2.410623D-06 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:01:55 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.313734 -0.402527 -0.333909 - 2 6 0 -0.202568 -0.669956 1.048904 - 3 6 0 -1.485806 -0.755223 1.387376 - 4 1 0 0.956516 -1.221099 -0.679371 - 5 1 0 -0.502579 -0.283049 -1.051727 - 6 1 0 0.925660 0.507194 -0.356653 - 7 1 0 0.553540 -0.801792 1.822900 - 8 1 0 1.713845 4.585986 -2.039096 - 9 1 0 -2.277835 -0.631440 0.652627 - 10 1 0 -1.793212 -0.951616 2.409615 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500085 0.000000 - 3 C 2.515066 1.329862 0.000000 - 4 H 1.096619 2.152712 3.233175 0.000000 - 5 H 1.093574 2.156932 2.671874 1.774131 0.000000 - 6 H 1.096614 2.152712 3.232724 1.758435 1.774113 - 7 H 2.206523 1.090023 2.085853 2.568963 3.106117 - 8 H 5.454653 6.390094 7.106827 6.012041 5.440123 - 9 H 2.782424 2.113115 1.087423 3.547244 2.485505 - 10 H 3.502519 2.112112 1.085376 4.144328 3.754145 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.569507 0.000000 - 8 H 4.482008 6.729745 0.000000 - 9 H 3.546479 3.068427 7.099325 0.000000 - 10 H 4.143987 2.423619 7.921838 1.850508 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.39D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.887367 -0.585207 0.247976 - 2 6 0 0.395480 -0.181821 -0.416733 - 3 6 0 1.353713 0.551442 0.142415 - 4 1 0 -0.984542 -1.676830 0.286584 - 5 1 0 -0.949015 -0.200484 1.269784 - 6 1 0 -1.754403 -0.213142 -0.310934 - 7 1 0 0.531558 -0.529291 -1.440890 - 8 1 0 -5.541174 2.182377 -0.412174 - 9 1 0 1.265945 0.921949 1.160998 - 10 1 0 2.260677 0.808934 -0.395316 - --------------------------------------------------------------------- - Rotational constants (GHZ): 19.9181189 5.9298369 5.4140860 - Leave Link 202 at Sat Jun 26 11:01:55 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.7532875381 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:01:55 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.43D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:01:56 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:01:56 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 0.999989 0.004490 0.000093 -0.001291 Ang= 0.54 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462200920920 - Leave Link 401 at Sat Jun 26 11:01:56 2021, MaxMem= 3355443200 cpu: 2.7 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446182530643 - DIIS: error= 3.37D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446182530643 IErMin= 1 ErrMin= 3.37D-04 - ErrMax= 3.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-05 BMatP= 3.04D-05 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.37D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=2.98D-05 MaxDP=2.63D-04 OVMax= 2.02D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446197533921 Delta-E= -0.000015003278 Rises=F Damp=F - DIIS: error= 5.09D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446197533921 IErMin= 2 ErrMin= 5.09D-05 - ErrMax= 5.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-07 BMatP= 3.04D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.810D-01 0.108D+01 - Coeff: -0.810D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.215 Goal= None Shift= 0.000 - RMSDP=5.50D-06 MaxDP=5.05D-05 DE=-1.50D-05 OVMax= 3.74D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446196539285 Delta-E= 0.000000994636 Rises=F Damp=F - DIIS: error= 1.75D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446196539285 IErMin= 1 ErrMin= 1.75D-05 - ErrMax= 1.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.53D-08 BMatP= 7.53D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.215 Goal= None Shift= 0.000 - RMSDP=5.50D-06 MaxDP=5.05D-05 DE= 9.95D-07 OVMax= 1.24D-04 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446196530077 Delta-E= 0.000000009208 Rises=F Damp=F - DIIS: error= 2.31D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -118.446196539285 IErMin= 1 ErrMin= 1.75D-05 - ErrMax= 2.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-07 BMatP= 7.53D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.562D+00 0.438D+00 - Coeff: 0.562D+00 0.438D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.215 Goal= None Shift= 0.000 - RMSDP=1.24D-06 MaxDP=3.50D-05 DE= 9.21D-09 OVMax= 9.02D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446196559937 Delta-E= -0.000000029860 Rises=F Damp=F - DIIS: error= 5.60D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446196559937 IErMin= 3 ErrMin= 5.60D-06 - ErrMax= 5.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-09 BMatP= 7.53D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.277D+00 0.244D+00 0.479D+00 - Coeff: 0.277D+00 0.244D+00 0.479D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.215 Goal= None Shift= 0.000 - RMSDP=2.73D-07 MaxDP=5.83D-06 DE=-2.99D-08 OVMax= 2.09D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446196560934 Delta-E= -0.000000000997 Rises=F Damp=F - DIIS: error= 1.25D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446196560934 IErMin= 4 ErrMin= 1.25D-06 - ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-10 BMatP= 4.08D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.157D-01 0.434D-03 0.217D+00 0.798D+00 - Coeff: -0.157D-01 0.434D-03 0.217D+00 0.798D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.215 Goal= None Shift= 0.000 - RMSDP=7.82D-08 MaxDP=1.16D-06 DE=-9.97D-10 OVMax= 4.33D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446196561025 Delta-E= -0.000000000091 Rises=F Damp=F - DIIS: error= 1.24D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446196561025 IErMin= 5 ErrMin= 1.24D-07 - ErrMax= 1.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-12 BMatP= 3.21D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.159D-01-0.953D-02 0.467D-01 0.239D+00 0.740D+00 - Coeff: -0.159D-01-0.953D-02 0.467D-01 0.239D+00 0.740D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.215 Goal= None Shift= 0.000 - RMSDP=1.36D-08 MaxDP=2.05D-07 DE=-9.07D-11 OVMax= 5.78D-07 - - Cycle 8 Pass 1 IDiag 1: - E= -118.446196561026 Delta-E= -0.000000000001 Rises=F Damp=F - DIIS: error= 3.00D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.446196561026 IErMin= 6 ErrMin= 3.00D-08 - ErrMax= 3.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-13 BMatP= 6.17D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.524D-02-0.345D-02 0.957D-02 0.601D-01 0.282D+00 0.657D+00 - Coeff: -0.524D-02-0.345D-02 0.957D-02 0.601D-01 0.282D+00 0.657D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.215 Goal= None Shift= 0.000 - RMSDP=3.28D-09 MaxDP=6.94D-08 DE=-1.14D-12 OVMax= 1.13D-07 - - SCF Done: E(UB3LYP) = -118.446196561 A.U. after 8 cycles - NFock= 8 Conv=0.33D-08 -V/T= 2.0052 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178393219645D+02 PE=-4.193203173201D+02 EE= 1.102815112564D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:02:00 2021, MaxMem= 3355443200 cpu: 39.8 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:02:00 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:02:01 2021, MaxMem= 3355443200 cpu: 3.6 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:02:01 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:02:02 2021, MaxMem= 3355443200 cpu: 13.4 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.28972484D-01-7.50679745D-02-2.06887502D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000207523 0.000120331 -0.000632803 - 2 6 -0.000128460 -0.000161233 0.000817981 - 3 6 -0.000187656 -0.000013422 0.000030250 - 4 1 -0.000322747 0.000436543 0.000138629 - 5 1 0.000493650 -0.000070153 0.000436398 - 6 1 -0.000307171 -0.000469789 -0.000029922 - 7 1 -0.000495410 0.000103071 -0.000559681 - 8 1 0.000001665 0.000004513 -0.000001314 - 9 1 0.000563966 -0.000102371 0.000602444 - 10 1 0.000174639 0.000152509 -0.000801981 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000817981 RMS 0.000375614 - Leave Link 716 at Sat Jun 26 11:02:02 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000832236 RMS 0.000310588 - Search for a saddle point. - Step number 8 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 4 5 - 6 7 8 - ITU= 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00018 -0.00000 0.00001 0.00232 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11571 0.13256 0.14291 - Eigenvalues --- 0.17527 0.30840 0.31361 0.32051 0.32885 - Eigenvalues --- 0.33379 0.33577 0.34046 0.61787 - Eigenvectors required to have negative eigenvalues: - A13 R9 D9 D8 D7 - 1 0.99874 0.04622 -0.00804 -0.00773 -0.00760 - D5 D1 D3 D6 D2 - 1 -0.00598 -0.00585 -0.00565 -0.00542 -0.00528 - Eigenvalue 2 is -2.60D-06 should be greater than 0.000000 Eigenvector: - D7 D9 D8 R9 A13 - 1 0.53604 0.53602 0.53599 -0.37036 0.02964 - D5 D1 D3 D6 D2 - 1 -0.00114 -0.00111 -0.00107 -0.00107 -0.00104 - RFO step: Lambda0=1.446758192D-06 Lambda=-1.12828845D-05. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.179 - Iteration 1 RMS(Cart)= 0.01848164 RMS(Int)= 0.00027114 - Iteration 2 RMS(Cart)= 0.00040137 RMS(Int)= 0.00000007 - Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 6.41D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83475 0.00011 0.00000 0.00012 0.00012 2.83487 - R2 2.07231 -0.00056 0.00000 -0.00029 -0.00029 2.07202 - R3 2.06656 -0.00066 0.00000 -0.00033 -0.00033 2.06622 - R4 2.07230 -0.00056 0.00000 -0.00029 -0.00029 2.07201 - R5 2.51308 -0.00058 0.00000 -0.00016 -0.00016 2.51291 - R6 2.05985 -0.00075 0.00000 -0.00037 -0.00037 2.05947 - R7 2.05493 -0.00083 0.00000 -0.00039 -0.00039 2.05454 - R8 2.05106 -0.00083 0.00000 -0.00038 -0.00038 2.05068 - R9 8.46977 0.00000 0.00000 0.04610 0.04610 8.51587 - A1 1.93806 0.00004 0.00000 0.00003 0.00003 1.93809 - A2 1.94727 -0.00002 0.00000 -0.00005 -0.00005 1.94721 - A3 1.93807 0.00005 0.00000 0.00005 0.00005 1.93811 - A4 1.88842 -0.00001 0.00000 -0.00001 -0.00001 1.88841 - A5 1.86045 -0.00004 0.00000 -0.00001 -0.00001 1.86044 - A6 1.88840 -0.00002 0.00000 0.00000 0.00000 1.88840 - A7 2.18727 -0.00002 0.00000 -0.00005 -0.00005 2.18722 - A8 2.02348 -0.00003 0.00000 -0.00006 -0.00006 2.02342 - A9 2.07243 0.00005 0.00000 0.00011 0.00011 2.07255 - A10 2.12181 0.00004 0.00000 0.00007 0.00007 2.12187 - A11 2.12305 0.00005 0.00000 0.00006 0.00006 2.12312 - A12 2.03833 -0.00008 0.00000 -0.00013 -0.00013 2.03820 - A13 2.60775 0.00001 0.00000 -0.01866 -0.01866 2.58909 - D1 -2.10896 0.00001 0.00000 0.00040 0.00040 -2.10856 - D2 1.03259 0.00001 0.00000 0.00039 0.00039 1.03298 - D3 -0.00075 0.00000 0.00000 0.00037 0.00037 -0.00039 - D4 3.14080 0.00000 0.00000 0.00035 0.00035 3.14115 - D5 2.10743 -0.00000 0.00000 0.00037 0.00037 2.10780 - D6 -1.03420 0.00000 0.00000 0.00035 0.00035 -1.03385 - D7 -2.14935 0.00002 0.00000 -0.02934 -0.02934 -2.17869 - D8 2.02074 -0.00003 0.00000 -0.02940 -0.02940 1.99135 - D9 -0.00678 0.00001 0.00000 -0.02938 -0.02938 -0.03616 - D10 0.00006 -0.00000 0.00000 -0.00003 -0.00003 0.00003 - D11 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14159 - D12 -3.14149 -0.00000 0.00000 -0.00001 -0.00001 -3.14150 - D13 0.00008 -0.00000 0.00000 -0.00001 -0.00001 0.00007 - Item Value Threshold Converged? - Maximum Force 0.000832 0.000015 NO - RMS Force 0.000311 0.000010 NO - Maximum Displacement 0.064099 0.000060 NO - RMS Displacement 0.018663 0.000040 NO - Predicted change in Energy=-1.625351D-06 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:02:02 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.315189 -0.395363 -0.326817 - 2 6 0 -0.204292 -0.678277 1.051784 - 3 6 0 -1.488314 -0.762120 1.387286 - 4 1 0 0.954385 -1.212352 -0.682062 - 5 1 0 -0.499471 -0.262651 -1.043920 - 6 1 0 0.931435 0.511480 -0.336974 - 7 1 0 0.550028 -0.823445 1.824863 - 8 1 0 1.719043 4.594800 -2.073016 - 9 1 0 -2.278593 -0.625330 0.653266 - 10 1 0 -1.798113 -0.970264 2.406256 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500147 0.000000 - 3 C 2.515011 1.329776 0.000000 - 4 H 1.096468 2.152671 3.232907 0.000000 - 5 H 1.093398 2.156815 2.671711 1.773857 0.000000 - 6 H 1.096461 2.152684 3.232695 1.758184 1.773849 - 7 H 2.206384 1.089827 2.085682 2.568935 3.105777 - 8 H 5.470077 6.424090 7.138447 6.020172 5.438352 - 9 H 2.782293 2.112900 1.087216 3.546808 2.485408 - 10 H 3.502320 2.111899 1.085172 4.143979 3.753785 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.569248 0.000000 - 8 H 4.506403 6.776240 0.000000 - 9 H 3.546434 3.068059 7.117828 0.000000 - 10 H 4.143828 2.423498 7.962676 1.850085 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 3.61D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.888405 -0.575047 0.255150 - 2 6 0 0.401355 -0.195288 -0.410240 - 3 6 0 1.354515 0.556177 0.132983 - 4 1 0 -0.986698 -1.664496 0.330521 - 5 1 0 -0.959949 -0.155257 1.262214 - 6 1 0 -1.749464 -0.222306 -0.324831 - 7 1 0 0.547205 -0.577674 -1.420304 - 8 1 0 -5.579726 2.148678 -0.448112 - 9 1 0 1.256987 0.961348 1.137157 - 10 1 0 2.266858 0.794651 -0.404008 - --------------------------------------------------------------------- - Rotational constants (GHZ): 20.0814260 5.9003689 5.3880891 - Leave Link 202 at Sat Jun 26 11:02:02 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.7499524607 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:02:02 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.43D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:02:03 2021, MaxMem= 3355443200 cpu: 1.2 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:02:03 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.999924 0.012260 0.000753 -0.001253 Ang= 1.41 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462288863867 - Leave Link 401 at Sat Jun 26 11:02:03 2021, MaxMem= 3355443200 cpu: 2.7 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446093860614 - DIIS: error= 7.53D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446093860614 IErMin= 1 ErrMin= 7.53D-04 - ErrMax= 7.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-04 BMatP= 2.04D-04 - IDIUse=3 WtCom= 9.92D-01 WtEn= 7.53D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=7.69D-05 MaxDP=6.77D-04 OVMax= 5.29D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446194457786 Delta-E= -0.000100597172 Rises=F Damp=F - DIIS: error= 1.25D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446194457786 IErMin= 2 ErrMin= 1.25D-04 - ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-06 BMatP= 2.04D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 - Coeff-Com: -0.843D-01 0.108D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.842D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.216 Goal= None Shift= 0.000 - RMSDP=1.38D-05 MaxDP=1.39D-04 DE=-1.01D-04 OVMax= 9.88D-04 - - Cycle 3 Pass 0 IDiag 1: - E= -118.446196118674 Delta-E= -0.000001660888 Rises=F Damp=F - DIIS: error= 1.77D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446196118674 IErMin= 3 ErrMin= 1.77D-05 - ErrMax= 1.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-08 BMatP= 2.03D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.110D-01 0.986D-01 0.912D+00 - Coeff: -0.110D-01 0.986D-01 0.912D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.216 Goal= None Shift= 0.000 - RMSDP=2.36D-06 MaxDP=5.55D-05 DE=-1.66D-06 OVMax= 1.50D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 4 Pass 1 IDiag 1: - E= -118.446197886649 Delta-E= -0.000001767974 Rises=F Damp=F - DIIS: error= 2.87D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446197886649 IErMin= 1 ErrMin= 2.87D-05 - ErrMax= 2.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 1.17D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.216 Goal= None Shift= 0.000 - RMSDP=2.36D-06 MaxDP=5.55D-05 DE=-1.77D-06 OVMax= 2.53D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446197829051 Delta-E= 0.000000057598 Rises=F Damp=F - DIIS: error= 5.38D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -118.446197886649 IErMin= 1 ErrMin= 2.87D-05 - ErrMax= 5.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-07 BMatP= 1.17D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.635D+00 0.365D+00 - Coeff: 0.635D+00 0.365D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.216 Goal= None Shift= 0.000 - RMSDP=1.96D-06 MaxDP=4.65D-05 DE= 5.76D-08 OVMax= 1.72D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446197916923 Delta-E= -0.000000087872 Rises=F Damp=F - DIIS: error= 3.10D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446197916923 IErMin= 3 ErrMin= 3.10D-06 - ErrMax= 3.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-09 BMatP= 1.17D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.300D+00 0.186D+00 0.514D+00 - Coeff: 0.300D+00 0.186D+00 0.514D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.216 Goal= None Shift= 0.000 - RMSDP=2.41D-07 MaxDP=4.92D-06 DE=-8.79D-08 OVMax= 1.18D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446197917788 Delta-E= -0.000000000865 Rises=F Damp=F - DIIS: error= 5.78D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446197917788 IErMin= 4 ErrMin= 5.78D-07 - ErrMax= 5.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.63D-11 BMatP= 3.33D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.176D-01-0.775D-02 0.128D+00 0.897D+00 - Coeff: -0.176D-01-0.775D-02 0.128D+00 0.897D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.216 Goal= None Shift= 0.000 - RMSDP=5.18D-08 MaxDP=8.72D-07 DE=-8.65D-10 OVMax= 2.20D-06 - - Cycle 8 Pass 1 IDiag 1: - E= -118.446197917816 Delta-E= -0.000000000028 Rises=F Damp=F - DIIS: error= 1.24D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446197917816 IErMin= 5 ErrMin= 1.24D-07 - ErrMax= 1.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-12 BMatP= 9.63D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.137D-01-0.755D-02 0.332D-01 0.320D+00 0.668D+00 - Coeff: -0.137D-01-0.755D-02 0.332D-01 0.320D+00 0.668D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.216 Goal= None Shift= 0.000 - RMSDP=1.09D-08 MaxDP=1.87D-07 DE=-2.81D-11 OVMax= 3.74D-07 - - Cycle 9 Pass 1 IDiag 1: - E= -118.446197917817 Delta-E= -0.000000000000 Rises=F Damp=F - DIIS: error= 1.66D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.446197917817 IErMin= 6 ErrMin= 1.66D-08 - ErrMax= 1.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-13 BMatP= 3.97D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.313D-02-0.179D-02 0.325D-02 0.479D-01 0.172D+00 0.781D+00 - Coeff: -0.313D-02-0.179D-02 0.325D-02 0.479D-01 0.172D+00 0.781D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.216 Goal= None Shift= 0.000 - RMSDP=2.18D-09 MaxDP=4.72D-08 DE=-2.84D-13 OVMax= 9.25D-08 - - SCF Done: E(UB3LYP) = -118.446197918 A.U. after 9 cycles - NFock= 9 Conv=0.22D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178409214833D+02 PE=-4.193148482650D+02 EE= 1.102777764032D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:02:08 2021, MaxMem= 3355443200 cpu: 40.3 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:02:08 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:02:08 2021, MaxMem= 3355443200 cpu: 3.5 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:02:08 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:02:09 2021, MaxMem= 3355443200 cpu: 12.5 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.28734048D-01-7.56951071D-02-1.93358944D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000173180 0.000104935 -0.000523241 - 2 6 -0.000102126 -0.000141825 0.000676042 - 3 6 -0.000161724 -0.000009997 0.000025992 - 4 1 -0.000265568 0.000361866 0.000119452 - 5 1 0.000408538 -0.000065568 0.000362569 - 6 1 -0.000258622 -0.000387332 -0.000029808 - 7 1 -0.000411472 0.000093339 -0.000464802 - 8 1 0.000001639 0.000004333 -0.000001269 - 9 1 0.000468921 -0.000094305 0.000500088 - 10 1 0.000147234 0.000134554 -0.000665023 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000676042 RMS 0.000312009 - Leave Link 716 at Sat Jun 26 11:02:09 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000692140 RMS 0.000257897 - Search for a saddle point. - Step number 9 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 4 5 - 6 7 8 9 - ITU= 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00020 0.00000 0.00001 0.00232 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11571 0.13256 0.14291 - Eigenvalues --- 0.17527 0.30840 0.31361 0.32051 0.32885 - Eigenvalues --- 0.33380 0.33577 0.34047 0.61787 - Eigenvectors required to have negative eigenvalues: - A13 R9 D9 D8 D7 - 1 -0.93770 -0.25269 0.13775 0.13742 0.13736 - D5 D1 D3 D6 D2 - 1 0.00508 0.00501 0.00484 0.00459 0.00452 - RFO step: Lambda0=1.624987595D-06 Lambda=-6.91505363D-06. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.841 - Iteration 1 RMS(Cart)= 0.04767887 RMS(Int)= 0.00195635 - Iteration 2 RMS(Cart)= 0.00327518 RMS(Int)= 0.00000453 - Iteration 3 RMS(Cart)= 0.00000783 RMS(Int)= 0.00000001 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 - ITry= 1 IFail=0 DXMaxC= 1.64D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83487 0.00009 0.00000 0.00045 0.00045 2.83532 - R2 2.07202 -0.00046 0.00000 -0.00115 -0.00115 2.07088 - R3 2.06622 -0.00055 0.00000 -0.00133 -0.00133 2.06489 - R4 2.07201 -0.00046 0.00000 -0.00116 -0.00116 2.07085 - R5 2.51291 -0.00048 0.00000 -0.00064 -0.00064 2.51227 - R6 2.05947 -0.00063 0.00000 -0.00150 -0.00150 2.05797 - R7 2.05454 -0.00069 0.00000 -0.00159 -0.00159 2.05295 - R8 2.05068 -0.00069 0.00000 -0.00156 -0.00156 2.04912 - R9 8.51587 0.00000 0.00000 0.00309 0.00309 8.51896 - A1 1.93809 0.00003 0.00000 0.00012 0.00012 1.93821 - A2 1.94721 -0.00002 0.00000 -0.00021 -0.00021 1.94701 - A3 1.93811 0.00004 0.00000 0.00020 0.00020 1.93831 - A4 1.88841 -0.00001 0.00000 -0.00005 -0.00005 1.88836 - A5 1.86044 -0.00003 0.00000 -0.00004 -0.00004 1.86040 - A6 1.88840 -0.00001 0.00000 -0.00002 -0.00002 1.88838 - A7 2.18722 -0.00002 0.00000 -0.00022 -0.00022 2.18700 - A8 2.02342 -0.00002 0.00000 -0.00022 -0.00022 2.02320 - A9 2.07255 0.00004 0.00000 0.00044 0.00044 2.07299 - A10 2.12187 0.00003 0.00000 0.00025 0.00025 2.12212 - A11 2.12312 0.00004 0.00000 0.00025 0.00025 2.12336 - A12 2.03820 -0.00007 0.00000 -0.00050 -0.00050 2.03770 - A13 2.58909 0.00001 0.00000 -0.04810 -0.04810 2.54099 - D1 -2.10856 0.00000 0.00000 0.00104 0.00104 -2.10752 - D2 1.03298 0.00001 0.00000 0.00102 0.00102 1.03399 - D3 -0.00039 0.00000 0.00000 0.00092 0.00092 0.00053 - D4 3.14115 0.00000 0.00000 0.00090 0.00090 -3.14114 - D5 2.10780 -0.00000 0.00000 0.00089 0.00089 2.10869 - D6 -1.03385 0.00000 0.00000 0.00087 0.00087 -1.03299 - D7 -2.17869 0.00001 0.00000 0.07397 0.07397 -2.10472 - D8 1.99135 -0.00003 0.00000 0.07374 0.07374 2.06508 - D9 -0.03616 0.00001 0.00000 0.07382 0.07382 0.03766 - D10 0.00003 0.00000 0.00000 -0.00011 -0.00011 -0.00008 - D11 -3.14159 0.00000 0.00000 -0.00006 -0.00006 3.14154 - D12 -3.14150 -0.00000 0.00000 -0.00008 -0.00008 -3.14158 - D13 0.00007 -0.00000 0.00000 -0.00003 -0.00003 0.00003 - Item Value Threshold Converged? - Maximum Force 0.000692 0.000015 NO - RMS Force 0.000258 0.000010 NO - Maximum Displacement 0.163789 0.000060 NO - RMS Displacement 0.049215 0.000040 NO - Predicted change in Energy=-2.619170D-06 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:02:09 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.334133 -0.414714 -0.326360 - 2 6 0 -0.200158 -0.685340 1.049305 - 3 6 0 -1.487378 -0.728708 1.378829 - 4 1 0 0.946935 -1.250666 -0.682128 - 5 1 0 -0.472373 -0.252580 -1.045553 - 6 1 0 0.979776 0.470729 -0.330849 - 7 1 0 0.545413 -0.857247 1.824263 - 8 1 0 1.632369 4.589047 -2.044322 - 9 1 0 -2.269113 -0.564048 0.642633 - 10 1 0 -1.808309 -0.929995 2.394848 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500386 0.000000 - 3 C 2.514789 1.329436 0.000000 - 4 H 1.095862 2.152504 3.232006 0.000000 - 5 H 1.092693 2.156342 2.671059 1.772763 0.000000 - 6 H 1.095849 2.152571 3.232413 1.757179 1.772769 - 7 H 2.205823 1.089031 2.084987 2.568656 3.104409 - 8 H 5.447425 6.383404 7.051901 6.035532 5.372973 - 9 H 2.781751 2.112030 1.086374 3.545336 2.485007 - 10 H 3.501506 2.111041 1.084347 4.142702 3.752329 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568405 0.000000 - 8 H 4.508038 6.768275 0.000000 - 9 H 3.545943 3.066557 6.999692 0.000000 - 10 H 4.143051 2.422987 7.874283 1.848382 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 2.20D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.886718 -0.591208 0.253676 - 2 6 0 0.407267 -0.209257 -0.402733 - 3 6 0 1.336556 0.577603 0.130817 - 4 1 0 -0.965811 -1.678547 0.364806 - 5 1 0 -0.983412 -0.139119 1.243749 - 6 1 0 -1.743688 -0.275371 -0.351910 - 7 1 0 0.577132 -0.621933 -1.396127 - 8 1 0 -5.494202 2.222980 -0.471506 - 9 1 0 1.214437 1.013695 1.118298 - 10 1 0 2.252915 0.815465 -0.397877 - --------------------------------------------------------------------- - Rotational constants (GHZ): 19.3881426 6.0238894 5.4156481 - Leave Link 202 at Sat Jun 26 11:02:09 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.7830388288 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:02:10 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:02:10 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:02:10 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.999974 0.006670 0.002635 0.000119 Ang= 0.82 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462643778275 - Leave Link 401 at Sat Jun 26 11:02:10 2021, MaxMem= 3355443200 cpu: 2.8 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.445510732966 - DIIS: error= 2.46D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.445510732966 IErMin= 1 ErrMin= 2.46D-03 - ErrMax= 2.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-03 BMatP= 1.47D-03 - IDIUse=3 WtCom= 9.75D-01 WtEn= 2.46D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - GapD= 0.618 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=2.09D-04 MaxDP=2.87D-03 OVMax= 1.03D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446187071002 Delta-E= -0.000676338036 Rises=F Damp=F - DIIS: error= 3.56D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446187071002 IErMin= 2 ErrMin= 3.56D-04 - ErrMax= 3.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-05 BMatP= 1.47D-03 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.56D-03 - Coeff-Com: -0.782D-01 0.108D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.779D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.216 Goal= None Shift= 0.000 - RMSDP=3.01D-05 MaxDP=3.84D-04 DE=-6.76D-04 OVMax= 1.66D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -118.446196786567 Delta-E= -0.000009715565 Rises=F Damp=F - DIIS: error= 7.91D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446196786567 IErMin= 3 ErrMin= 7.91D-05 - ErrMax= 7.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-06 BMatP= 1.32D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.222D-01 0.269D+00 0.753D+00 - Coeff: -0.222D-01 0.269D+00 0.753D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.216 Goal= None Shift= 0.000 - RMSDP=7.30D-06 MaxDP=2.11D-04 DE=-9.72D-06 OVMax= 5.27D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 4 Pass 1 IDiag 1: - E= -118.446199737876 Delta-E= -0.000002951309 Rises=F Damp=F - DIIS: error= 9.25D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446199737876 IErMin= 1 ErrMin= 9.25D-05 - ErrMax= 9.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 1.09D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.216 Goal= None Shift= 0.000 - RMSDP=7.30D-06 MaxDP=2.11D-04 DE=-2.95D-06 OVMax= 7.98D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446199142777 Delta-E= 0.000000595099 Rises=F Damp=F - DIIS: error= 1.73D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -118.446199737876 IErMin= 1 ErrMin= 9.25D-05 - ErrMax= 1.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-06 BMatP= 1.09D-06 - IDIUse=3 WtCom= 4.32D-01 WtEn= 5.68D-01 - Coeff-Com: 0.641D+00 0.359D+00 - Coeff-En: 0.718D+00 0.282D+00 - Coeff: 0.685D+00 0.315D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.216 Goal= None Shift= 0.000 - RMSDP=5.41D-06 MaxDP=1.27D-04 DE= 5.95D-07 OVMax= 4.74D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446200013243 Delta-E= -0.000000870466 Rises=F Damp=F - DIIS: error= 1.51D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446200013243 IErMin= 3 ErrMin= 1.51D-05 - ErrMax= 1.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-08 BMatP= 1.09D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.322D+00 0.123D+00 0.555D+00 - Coeff: 0.322D+00 0.123D+00 0.555D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.216 Goal= None Shift= 0.000 - RMSDP=8.07D-07 MaxDP=2.36D-05 DE=-8.70D-07 OVMax= 4.75D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446200026289 Delta-E= -0.000000013046 Rises=F Damp=F - DIIS: error= 1.13D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446200026289 IErMin= 4 ErrMin= 1.13D-06 - ErrMax= 1.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-10 BMatP= 5.06D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.604D-01-0.370D-01 0.276D-01 0.107D+01 - Coeff: -0.604D-01-0.370D-01 0.276D-01 0.107D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.216 Goal= None Shift= 0.000 - RMSDP=1.12D-07 MaxDP=1.19D-06 DE=-1.30D-08 OVMax= 5.18D-06 - - Cycle 8 Pass 1 IDiag 1: - E= -118.446200026403 Delta-E= -0.000000000114 Rises=F Damp=F - DIIS: error= 1.80D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446200026403 IErMin= 5 ErrMin= 1.80D-07 - ErrMax= 1.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-12 BMatP= 2.67D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.236D-01-0.138D-01 0.338D-02 0.358D+00 0.676D+00 - Coeff: -0.236D-01-0.138D-01 0.338D-02 0.358D+00 0.676D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.216 Goal= None Shift= 0.000 - RMSDP=1.60D-08 MaxDP=1.92D-07 DE=-1.14D-10 OVMax= 4.28D-07 - - Cycle 9 Pass 1 IDiag 1: - E= -118.446200026405 Delta-E= -0.000000000002 Rises=F Damp=F - DIIS: error= 2.61D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.446200026405 IErMin= 6 ErrMin= 2.61D-08 - ErrMax= 2.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-13 BMatP= 6.80D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.303D-02-0.165D-02-0.707D-03 0.383D-01 0.175D+00 0.792D+00 - Coeff: -0.303D-02-0.165D-02-0.707D-03 0.383D-01 0.175D+00 0.792D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.216 Goal= None Shift= 0.000 - RMSDP=3.22D-09 MaxDP=7.44D-08 DE=-2.30D-12 OVMax= 9.73D-08 - - SCF Done: E(UB3LYP) = -118.446200026 A.U. after 9 cycles - NFock= 9 Conv=0.32D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178473586073D+02 PE=-4.193859787416D+02 EE= 1.103093812791D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:02:15 2021, MaxMem= 3355443200 cpu: 40.6 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:02:15 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:02:15 2021, MaxMem= 3355443200 cpu: 3.6 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:02:15 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:02:17 2021, MaxMem= 3355443200 cpu: 12.8 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.26727567D-01-7.86016567D-02-1.88049720D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000034266 0.000013775 -0.000093027 - 2 6 -0.000003534 -0.000025148 0.000115648 - 3 6 -0.000040781 0.000003205 0.000007637 - 4 1 -0.000043461 0.000063927 0.000020593 - 5 1 0.000067688 -0.000016078 0.000066543 - 6 1 -0.000054572 -0.000063929 -0.000002241 - 7 1 -0.000073782 0.000018655 -0.000082790 - 8 1 0.000001668 0.000004614 -0.000001354 - 9 1 0.000084468 -0.000021615 0.000087729 - 10 1 0.000028040 0.000022594 -0.000118738 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000118738 RMS 0.000055339 - Leave Link 716 at Sat Jun 26 11:02:17 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000123680 RMS 0.000045211 - Search for a saddle point. - Step number 10 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 4 5 - 6 7 8 9 10 - ITU= 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00017 -0.00000 0.00001 0.00232 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14291 - Eigenvalues --- 0.17527 0.30841 0.31361 0.32051 0.32885 - Eigenvalues --- 0.33382 0.33577 0.34049 0.61787 - Eigenvectors required to have negative eigenvalues: - R9 A13 D7 D8 D9 - 1 -0.75813 -0.62377 -0.10984 -0.10976 -0.10940 - D5 D1 D3 D6 D2 - 1 0.00363 0.00358 0.00346 0.00318 0.00313 - Eigenvalue 2 is -2.16D-06 should be greater than 0.000000 Eigenvector: - D7 D8 D9 A13 R9 - 1 0.52308 0.52296 0.52281 -0.40928 0.10981 - R7 R8 R6 R3 R4 - 1 0.00060 0.00056 0.00051 0.00039 0.00031 - RFO step: Lambda0=1.041391658D-06 Lambda=-1.07629730D-05. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.071 - Iteration 1 RMS(Cart)= 0.03197240 RMS(Int)= 0.00069900 - Iteration 2 RMS(Cart)= 0.00137000 RMS(Int)= 0.00000106 - Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000000 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 1.02D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83532 0.00001 0.00000 0.00001 0.00001 2.83532 - R2 2.07088 -0.00008 0.00000 -0.00005 -0.00005 2.07083 - R3 2.06489 -0.00010 0.00000 -0.00006 -0.00006 2.06483 - R4 2.07085 -0.00008 0.00000 -0.00005 -0.00005 2.07081 - R5 2.51227 -0.00008 0.00000 -0.00002 -0.00002 2.51225 - R6 2.05797 -0.00011 0.00000 -0.00007 -0.00007 2.05790 - R7 2.05295 -0.00012 0.00000 -0.00008 -0.00008 2.05287 - R8 2.04912 -0.00012 0.00000 -0.00008 -0.00008 2.04904 - R9 8.51896 0.00000 0.00000 -0.02761 -0.02761 8.49135 - A1 1.93821 0.00001 0.00000 -0.00001 -0.00001 1.93820 - A2 1.94701 -0.00001 0.00000 0.00002 0.00002 1.94703 - A3 1.93831 0.00000 0.00000 0.00001 0.00001 1.93832 - A4 1.88836 -0.00000 0.00000 -0.00001 -0.00001 1.88835 - A5 1.86040 -0.00000 0.00000 -0.00000 -0.00000 1.86039 - A6 1.88838 0.00000 0.00000 -0.00002 -0.00002 1.88837 - A7 2.18700 -0.00001 0.00000 0.00001 0.00001 2.18701 - A8 2.02320 0.00000 0.00000 -0.00001 -0.00001 2.02319 - A9 2.07299 0.00001 0.00000 0.00000 0.00000 2.07299 - A10 2.12212 0.00000 0.00000 0.00002 0.00002 2.12214 - A11 2.12336 0.00001 0.00000 -0.00001 -0.00001 2.12336 - A12 2.03770 -0.00001 0.00000 -0.00001 -0.00001 2.03769 - A13 2.54099 0.00002 0.00000 0.04133 0.04133 2.58231 - D1 -2.10752 0.00000 0.00000 -0.00004 -0.00004 -2.10756 - D2 1.03399 0.00000 0.00000 -0.00006 -0.00006 1.03394 - D3 0.00053 -0.00000 0.00000 -0.00004 -0.00004 0.00049 - D4 -3.14114 -0.00000 0.00000 -0.00005 -0.00005 -3.14120 - D5 2.10869 -0.00000 0.00000 -0.00004 -0.00004 2.10865 - D6 -1.03299 -0.00000 0.00000 -0.00005 -0.00005 -1.03304 - D7 -2.10472 0.00000 0.00000 -0.03142 -0.03142 -2.13614 - D8 2.06508 -0.00000 0.00000 -0.03142 -0.03142 2.03366 - D9 0.03766 -0.00000 0.00000 -0.03140 -0.03140 0.00626 - D10 -0.00008 0.00000 0.00000 -0.00002 -0.00002 -0.00010 - D11 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 - D12 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 - D13 0.00003 -0.00000 0.00000 0.00001 0.00001 0.00004 - Item Value Threshold Converged? - Maximum Force 0.000124 0.000015 NO - RMS Force 0.000045 0.000010 NO - Maximum Displacement 0.102387 0.000060 NO - RMS Displacement 0.032610 0.000040 NO - Predicted change in Energy=-6.950788D-07 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:02:17 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.321039 -0.405562 -0.330258 - 2 6 0 -0.202009 -0.676172 1.049727 - 3 6 0 -1.486696 -0.747258 1.384244 - 4 1 0 0.952501 -1.229840 -0.680516 - 5 1 0 -0.491485 -0.269442 -1.048023 - 6 1 0 0.945236 0.494986 -0.345171 - 7 1 0 0.550041 -0.823051 1.823518 - 8 1 0 1.686550 4.587710 -2.045451 - 9 1 0 -2.274603 -0.608123 0.649427 - 10 1 0 -1.799279 -0.946768 2.403168 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500389 0.000000 - 3 C 2.514792 1.329427 0.000000 - 4 H 1.095837 2.152483 3.231996 0.000000 - 5 H 1.092662 2.156335 2.671081 1.772716 0.000000 - 6 H 1.095824 2.152561 3.232388 1.757138 1.772714 - 7 H 2.205786 1.088993 2.084947 2.568587 3.104353 - 8 H 5.453373 6.391810 7.091839 6.020445 5.415775 - 9 H 2.781757 2.111994 1.086330 3.545346 2.485066 - 10 H 3.501467 2.110994 1.084306 4.142648 3.752308 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568387 0.000000 - 8 H 4.493427 6.748104 0.000000 - 9 H 3.545904 3.066480 7.067516 0.000000 - 10 H 4.142992 2.422933 7.910225 1.848303 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 3.06D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.887384 -0.585477 0.251393 - 2 6 0 0.400385 -0.193389 -0.411240 - 3 6 0 1.347961 0.560952 0.136891 - 4 1 0 -0.978181 -1.675305 0.321330 - 5 1 0 -0.962301 -0.171465 1.259804 - 6 1 0 -1.750101 -0.236057 -0.326927 - 7 1 0 0.548881 -0.568815 -1.422630 - 8 1 0 -5.529906 2.191170 -0.438892 - 9 1 0 1.247406 0.959457 1.142472 - 10 1 0 2.258429 0.808499 -0.397419 - --------------------------------------------------------------------- - Rotational constants (GHZ): 19.7676625 5.9582010 5.4124902 - Leave Link 202 at Sat Jun 26 11:02:17 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.7790544782 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:02:17 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:02:17 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:02:17 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.999945 -0.010273 -0.002139 0.000601 Ang= -1.20 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462663327273 - Leave Link 401 at Sat Jun 26 11:02:18 2021, MaxMem= 3355443200 cpu: 2.8 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.445775613448 - DIIS: error= 1.74D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.445775613448 IErMin= 1 ErrMin= 1.74D-03 - ErrMax= 1.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.98D-04 BMatP= 8.98D-04 - IDIUse=3 WtCom= 9.83D-01 WtEn= 1.74D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - GapD= 0.618 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=1.63D-04 MaxDP=2.04D-03 OVMax= 7.86D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446193651210 Delta-E= -0.000418037763 Rises=F Damp=F - DIIS: error= 2.69D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446193651210 IErMin= 2 ErrMin= 2.69D-04 - ErrMax= 2.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.98D-06 BMatP= 8.98D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.69D-03 - Coeff-Com: -0.805D-01 0.108D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.802D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.216 Goal= None Shift= 0.000 - RMSDP=2.45D-05 MaxDP=2.61D-04 DE=-4.18D-04 OVMax= 1.29D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -118.446200081921 Delta-E= -0.000006430711 Rises=F Damp=F - DIIS: error= 3.24D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446200081921 IErMin= 3 ErrMin= 3.24D-05 - ErrMax= 3.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-07 BMatP= 7.98D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.259D-02-0.387D-02 0.101D+01 - Coeff: -0.259D-02-0.387D-02 0.101D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.216 Goal= None Shift= 0.000 - RMSDP=3.65D-06 MaxDP=6.39D-05 DE=-6.43D-06 OVMax= 2.37D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 4 Pass 1 IDiag 1: - E= -118.446200770421 Delta-E= -0.000000688500 Rises=F Damp=F - DIIS: error= 5.12D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446200770421 IErMin= 1 ErrMin= 5.12D-05 - ErrMax= 5.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-07 BMatP= 3.01D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.215 Goal= None Shift= 0.000 - RMSDP=3.65D-06 MaxDP=6.39D-05 DE=-6.88D-07 OVMax= 4.39D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446200574483 Delta-E= 0.000000195938 Rises=F Damp=F - DIIS: error= 9.78D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -118.446200770421 IErMin= 1 ErrMin= 5.12D-05 - ErrMax= 9.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-06 BMatP= 3.01D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.654D+00 0.346D+00 - Coeff: 0.654D+00 0.346D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.215 Goal= None Shift= 0.000 - RMSDP=3.38D-06 MaxDP=6.79D-05 DE= 1.96D-07 OVMax= 2.93D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446200848910 Delta-E= -0.000000274426 Rises=F Damp=F - DIIS: error= 1.89D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446200848910 IErMin= 3 ErrMin= 1.89D-06 - ErrMax= 1.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-09 BMatP= 3.01D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.229D+00 0.128D+00 0.643D+00 - Coeff: 0.229D+00 0.128D+00 0.643D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.215 Goal= None Shift= 0.000 - RMSDP=1.86D-07 MaxDP=4.71D-06 DE=-2.74D-07 OVMax= 6.98D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446200849245 Delta-E= -0.000000000335 Rises=F Damp=F - DIIS: error= 6.08D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446200849245 IErMin= 4 ErrMin= 6.08D-07 - ErrMax= 6.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-10 BMatP= 1.46D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.103D-01 0.850D-02 0.268D+00 0.713D+00 - Coeff: 0.103D-01 0.850D-02 0.268D+00 0.713D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.215 Goal= None Shift= 0.000 - RMSDP=6.08D-08 MaxDP=1.31D-06 DE=-3.35D-10 OVMax= 2.16D-06 - - Cycle 8 Pass 1 IDiag 1: - E= -118.446200849294 Delta-E= -0.000000000049 Rises=F Damp=F - DIIS: error= 1.08D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446200849294 IErMin= 5 ErrMin= 1.08D-07 - ErrMax= 1.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.61D-12 BMatP= 1.95D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.132D-01-0.651D-02 0.388D-01 0.226D+00 0.755D+00 - Coeff: -0.132D-01-0.651D-02 0.388D-01 0.226D+00 0.755D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.215 Goal= None Shift= 0.000 - RMSDP=1.89D-08 MaxDP=2.46D-07 DE=-4.94D-11 OVMax= 4.40D-07 - - Cycle 9 Pass 1 IDiag 1: - E= -118.446200849296 Delta-E= -0.000000000002 Rises=F Damp=F - DIIS: error= 3.07D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.446200849296 IErMin= 6 ErrMin= 3.07D-08 - ErrMax= 3.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-13 BMatP= 7.61D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.441D-02-0.225D-02 0.527D-02 0.524D-01 0.234D+00 0.715D+00 - Coeff: -0.441D-02-0.225D-02 0.527D-02 0.524D-01 0.234D+00 0.715D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.215 Goal= None Shift= 0.000 - RMSDP=2.84D-09 MaxDP=6.63D-08 DE=-1.90D-12 OVMax= 9.99D-08 - - SCF Done: E(UB3LYP) = -118.446200849 A.U. after 9 cycles - NFock= 9 Conv=0.28D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178476452062D+02 PE=-4.193781857144D+02 EE= 1.103052851807D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:02:22 2021, MaxMem= 3355443200 cpu: 40.7 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:02:22 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:02:23 2021, MaxMem= 3355443200 cpu: 3.7 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:02:23 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:02:24 2021, MaxMem= 3355443200 cpu: 12.9 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.28051340D-01-7.62981263D-02-1.97597183D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000030616 0.000010586 -0.000077014 - 2 6 -0.000009512 -0.000019928 0.000094682 - 3 6 -0.000023579 0.000002766 0.000003951 - 4 1 -0.000036333 0.000051269 0.000015677 - 5 1 0.000053241 -0.000011191 0.000053407 - 6 1 -0.000043534 -0.000052587 0.000000154 - 7 1 -0.000057066 0.000012870 -0.000064320 - 8 1 0.000001665 0.000004529 -0.000001325 - 9 1 0.000064688 -0.000015218 0.000067026 - 10 1 0.000019817 0.000016905 -0.000092236 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000094682 RMS 0.000043726 - Leave Link 716 at Sat Jun 26 11:02:24 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000095352 RMS 0.000035603 - Search for a saddle point. - Step number 11 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 4 5 - 6 7 8 9 10 - 11 - ITU= 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00015 -0.00001 0.00002 0.00232 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14291 - Eigenvalues --- 0.17528 0.30844 0.31361 0.32053 0.32886 - Eigenvalues --- 0.33401 0.33583 0.34074 0.61789 - Eigenvectors required to have negative eigenvalues: - A13 R9 D7 D8 D9 - 1 0.67209 0.61106 0.24152 0.24145 0.24115 - D5 D1 D3 D6 D2 - 1 -0.00468 -0.00464 -0.00449 -0.00423 -0.00420 - Eigenvalue 2 is -9.71D-06 should be greater than 0.000000 Eigenvector: - R9 D7 D8 D9 D5 - 1 -0.56675 0.47576 0.47561 0.47558 -0.00334 - D1 D6 D3 D2 D4 - 1 -0.00318 -0.00309 -0.00308 -0.00294 -0.00284 - RFO step: Lambda0=8.304838285D-07 Lambda=-1.19348648D-05. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.049 - Iteration 1 RMS(Cart)= 0.02621360 RMS(Int)= 0.00017284 - Iteration 2 RMS(Cart)= 0.00050517 RMS(Int)= 0.00000015 - Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 7.77D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83532 0.00001 0.00000 0.00000 0.00000 2.83533 - R2 2.07083 -0.00006 0.00000 0.00002 0.00002 2.07085 - R3 2.06483 -0.00008 0.00000 0.00003 0.00003 2.06486 - R4 2.07081 -0.00006 0.00000 0.00002 0.00002 2.07082 - R5 2.51225 -0.00006 0.00000 0.00000 0.00000 2.51225 - R6 2.05790 -0.00009 0.00000 0.00004 0.00004 2.05794 - R7 2.05287 -0.00009 0.00000 0.00005 0.00005 2.05291 - R8 2.04904 -0.00010 0.00000 0.00004 0.00004 2.04909 - R9 8.49135 0.00000 0.00000 0.04880 0.04880 8.54014 - A1 1.93820 0.00001 0.00000 -0.00001 -0.00001 1.93819 - A2 1.94703 -0.00001 0.00000 0.00001 0.00001 1.94703 - A3 1.93832 0.00000 0.00000 0.00000 0.00000 1.93832 - A4 1.88835 -0.00000 0.00000 -0.00001 -0.00001 1.88834 - A5 1.86039 -0.00000 0.00000 -0.00001 -0.00001 1.86039 - A6 1.88837 0.00000 0.00000 0.00002 0.00002 1.88838 - A7 2.18701 -0.00001 0.00000 0.00001 0.00001 2.18702 - A8 2.02319 -0.00000 0.00000 -0.00001 -0.00001 2.02317 - A9 2.07299 0.00001 0.00000 0.00000 0.00000 2.07299 - A10 2.12214 0.00000 0.00000 0.00000 0.00000 2.12214 - A11 2.12336 0.00001 0.00000 0.00000 0.00000 2.12336 - A12 2.03769 -0.00001 0.00000 -0.00000 -0.00000 2.03769 - A13 2.58231 0.00001 0.00000 0.00618 0.00618 2.58850 - D1 -2.10756 0.00000 0.00000 0.00033 0.00033 -2.10723 - D2 1.03394 0.00000 0.00000 0.00030 0.00030 1.03424 - D3 0.00049 -0.00000 0.00000 0.00032 0.00032 0.00081 - D4 -3.14120 -0.00000 0.00000 0.00029 0.00029 -3.14090 - D5 2.10865 -0.00000 0.00000 0.00034 0.00034 2.10899 - D6 -1.03304 0.00000 0.00000 0.00032 0.00032 -1.03272 - D7 -2.13614 0.00000 0.00000 -0.05191 -0.05191 -2.18805 - D8 2.03366 -0.00000 0.00000 -0.05189 -0.05189 1.98177 - D9 0.00626 -0.00000 0.00000 -0.05189 -0.05189 -0.04563 - D10 -0.00010 0.00000 0.00000 -0.00001 -0.00001 -0.00012 - D11 3.14154 -0.00000 0.00000 -0.00002 -0.00002 3.14151 - D12 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 - D13 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00005 - Item Value Threshold Converged? - Maximum Force 0.000095 0.000015 NO - RMS Force 0.000036 0.000010 NO - Maximum Displacement 0.077736 0.000060 NO - RMS Displacement 0.026331 0.000040 NO - Predicted change in Energy=-5.910407D-07 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:02:24 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.314070 -0.393514 -0.325121 - 2 6 0 -0.205260 -0.679721 1.053122 - 3 6 0 -1.488929 -0.766282 1.387903 - 4 1 0 0.953312 -1.208893 -0.682070 - 5 1 0 -0.500296 -0.259913 -1.041292 - 6 1 0 0.929427 0.513191 -0.333602 - 7 1 0 0.548796 -0.824816 1.825326 - 8 1 0 1.727687 4.602613 -2.083751 - 9 1 0 -2.278739 -0.629596 0.654633 - 10 1 0 -1.798772 -0.976590 2.405517 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500391 0.000000 - 3 C 2.514799 1.329427 0.000000 - 4 H 1.095849 2.152488 3.231909 0.000000 - 5 H 1.092677 2.156352 2.671104 1.772733 0.000000 - 6 H 1.095833 2.152570 3.232503 1.757149 1.772745 - 7 H 2.205796 1.089014 2.084968 2.568693 3.104385 - 8 H 5.482005 6.440443 7.157096 6.028097 5.449292 - 9 H 2.781782 2.112018 1.086355 3.545211 2.485093 - 10 H 3.501495 2.111015 1.084329 4.142599 3.752354 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568290 0.000000 - 8 H 4.519249 6.791734 0.000000 - 9 H 3.546111 3.066527 7.136259 0.000000 - 10 H 4.143102 2.422960 7.982289 1.848342 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.61D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.887927 -0.573241 0.256087 - 2 6 0 0.402509 -0.195898 -0.409916 - 3 6 0 1.355573 0.556132 0.131837 - 4 1 0 -0.986370 -1.661778 0.335347 - 5 1 0 -0.959844 -0.150105 1.260939 - 6 1 0 -1.748226 -0.222737 -0.325189 - 7 1 0 0.548134 -0.580769 -1.418192 - 8 1 0 -5.600407 2.137056 -0.450452 - 9 1 0 1.258058 0.963680 1.134116 - 10 1 0 2.267728 0.792694 -0.404617 - --------------------------------------------------------------------- - Rotational constants (GHZ): 20.1470590 5.8833173 5.3772261 - Leave Link 202 at Sat Jun 26 11:02:24 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.7644994740 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:02:24 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:02:24 2021, MaxMem= 3355443200 cpu: 1.2 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:02:24 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.999987 0.004876 -0.000611 -0.001322 Ang= 0.58 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462656324227 - Leave Link 401 at Sat Jun 26 11:02:25 2021, MaxMem= 3355443200 cpu: 2.7 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446116140260 - DIIS: error= 8.57D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446116140260 IErMin= 1 ErrMin= 8.57D-04 - ErrMax= 8.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-04 BMatP= 1.74D-04 - IDIUse=3 WtCom= 9.91D-01 WtEn= 8.57D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=7.38D-05 MaxDP=9.46D-04 OVMax= 3.32D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446197866284 Delta-E= -0.000081726024 Rises=F Damp=F - DIIS: error= 1.06D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446197866284 IErMin= 2 ErrMin= 1.06D-04 - ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-06 BMatP= 1.74D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 - Coeff-Com: -0.791D-01 0.108D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.790D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.216 Goal= None Shift= 0.000 - RMSDP=1.00D-05 MaxDP=1.14D-04 DE=-8.17D-05 OVMax= 5.62D-04 - - Cycle 3 Pass 0 IDiag 1: - E= -118.446198987381 Delta-E= -0.000001121096 Rises=F Damp=F - DIIS: error= 1.45D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446198987381 IErMin= 3 ErrMin= 1.45D-05 - ErrMax= 1.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-08 BMatP= 1.50D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.763D-02 0.743D-01 0.933D+00 - Coeff: -0.763D-02 0.743D-01 0.933D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.216 Goal= None Shift= 0.000 - RMSDP=1.62D-06 MaxDP=2.71D-05 DE=-1.12D-06 OVMax= 1.00D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 4 Pass 1 IDiag 1: - E= -118.446201170885 Delta-E= -0.000002183504 Rises=F Damp=F - DIIS: error= 2.09D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446201170885 IErMin= 1 ErrMin= 2.09D-05 - ErrMax= 2.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-08 BMatP= 5.55D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.216 Goal= None Shift= 0.000 - RMSDP=1.62D-06 MaxDP=2.71D-05 DE=-2.18D-06 OVMax= 1.83D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446201139174 Delta-E= 0.000000031711 Rises=F Damp=F - DIIS: error= 4.03D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -118.446201170885 IErMin= 1 ErrMin= 2.09D-05 - ErrMax= 4.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-07 BMatP= 5.55D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.647D+00 0.353D+00 - Coeff: 0.647D+00 0.353D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.216 Goal= None Shift= 0.000 - RMSDP=1.42D-06 MaxDP=2.83D-05 DE= 3.17D-08 OVMax= 1.24D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446201185965 Delta-E= -0.000000046792 Rises=F Damp=F - DIIS: error= 1.19D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446201185965 IErMin= 3 ErrMin= 1.19D-06 - ErrMax= 1.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-10 BMatP= 5.55D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.139D+00 0.973D-01 0.763D+00 - Coeff: 0.139D+00 0.973D-01 0.763D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.216 Goal= None Shift= 0.000 - RMSDP=1.23D-07 MaxDP=2.36D-06 DE=-4.68D-08 OVMax= 5.14D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446201186088 Delta-E= -0.000000000123 Rises=F Damp=F - DIIS: error= 3.91D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446201186088 IErMin= 4 ErrMin= 3.91D-07 - ErrMax= 3.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-11 BMatP= 4.92D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.730D-02 0.484D-02 0.293D+00 0.710D+00 - Coeff: -0.730D-02 0.484D-02 0.293D+00 0.710D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.216 Goal= None Shift= 0.000 - RMSDP=4.46D-08 MaxDP=8.35D-07 DE=-1.23D-10 OVMax= 1.34D-06 - - Cycle 8 Pass 1 IDiag 1: - E= -118.446201186105 Delta-E= -0.000000000017 Rises=F Damp=F - DIIS: error= 1.23D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446201186105 IErMin= 5 ErrMin= 1.23D-07 - ErrMax= 1.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-12 BMatP= 7.04D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.120D-01-0.380D-02 0.879D-01 0.322D+00 0.605D+00 - Coeff: -0.120D-01-0.380D-02 0.879D-01 0.322D+00 0.605D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.216 Goal= None Shift= 0.000 - RMSDP=1.25D-08 MaxDP=2.21D-07 DE=-1.71D-11 OVMax= 3.49D-07 - - Cycle 9 Pass 1 IDiag 1: - E= -118.446201186107 Delta-E= -0.000000000001 Rises=F Damp=F - DIIS: error= 1.47D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.446201186107 IErMin= 6 ErrMin= 1.47D-08 - ErrMax= 1.47D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.71D-14 BMatP= 6.71D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.268D-02-0.114D-02 0.968D-02 0.449D-01 0.138D+00 0.811D+00 - Coeff: -0.268D-02-0.114D-02 0.968D-02 0.449D-01 0.138D+00 0.811D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.216 Goal= None Shift= 0.000 - RMSDP=1.90D-09 MaxDP=3.24D-08 DE=-1.42D-12 OVMax= 6.70D-08 - - SCF Done: E(UB3LYP) = -118.446201186 A.U. after 9 cycles - NFock= 9 Conv=0.19D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178475013889D+02 PE=-4.193489262996D+02 EE= 1.102907242506D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:02:30 2021, MaxMem= 3355443200 cpu: 42.1 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:02:30 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:02:30 2021, MaxMem= 3355443200 cpu: 3.6 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:02:30 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:02:32 2021, MaxMem= 3355443200 cpu: 13.4 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.28575274D-01-7.56092707D-02-1.91013648D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000030708 0.000012286 -0.000083415 - 2 6 -0.000000008 -0.000022986 0.000102947 - 3 6 -0.000038670 0.000002190 0.000007319 - 4 1 -0.000040296 0.000055765 0.000018507 - 5 1 0.000060871 -0.000012313 0.000059566 - 6 1 -0.000048009 -0.000057607 -0.000001052 - 7 1 -0.000067545 0.000014105 -0.000073854 - 8 1 0.000001609 0.000004189 -0.000001223 - 9 1 0.000077409 -0.000016452 0.000078233 - 10 1 0.000023929 0.000020823 -0.000107027 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000107027 RMS 0.000049638 - Leave Link 716 at Sat Jun 26 11:02:32 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000111284 RMS 0.000040491 - Search for a saddle point. - Step number 12 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 4 5 - 6 7 8 9 10 - 11 12 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00015 -0.00005 0.00000 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14291 - Eigenvalues --- 0.17528 0.30848 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33416 0.33589 0.34099 0.61790 - Eigenvectors required to have negative eigenvalues: - A13 R9 D8 D7 D9 - 1 0.99398 -0.06805 0.04855 0.04848 0.04838 - D1 D5 D3 D2 D6 - 1 -0.00751 -0.00743 -0.00724 -0.00712 -0.00704 - Eigenvalue 2 is -5.31D-05 should be greater than 0.000000 Eigenvector: - R9 D7 D8 D9 A13 - 1 0.85408 0.30043 0.30016 0.29996 0.01455 - R7 R8 R6 R3 D5 - 1 0.00085 0.00080 0.00074 0.00060 -0.00057 - RFO step: Lambda0=1.100593667D-06 Lambda=-5.31704823D-05. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.002 - Iteration 1 RMS(Cart)= 0.01013617 RMS(Int)= 0.00002133 - Iteration 2 RMS(Cart)= 0.00005529 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.33D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83533 0.00001 0.00000 0.00000 0.00000 2.83533 - R2 2.07085 -0.00007 0.00000 0.00002 0.00002 2.07088 - R3 2.06486 -0.00009 0.00000 0.00003 0.00003 2.06490 - R4 2.07082 -0.00007 0.00000 0.00003 0.00003 2.07085 - R5 2.51225 -0.00007 0.00000 0.00001 0.00001 2.51226 - R6 2.05794 -0.00010 0.00000 0.00004 0.00004 2.05798 - R7 2.05291 -0.00011 0.00000 0.00005 0.00005 2.05296 - R8 2.04909 -0.00011 0.00000 0.00005 0.00005 2.04913 - R9 8.54014 0.00000 0.00000 0.04991 0.04991 8.59005 - A1 1.93819 0.00001 0.00000 0.00001 0.00001 1.93820 - A2 1.94703 -0.00001 0.00000 -0.00002 -0.00002 1.94701 - A3 1.93832 0.00000 0.00000 -0.00001 -0.00001 1.93832 - A4 1.88834 -0.00000 0.00000 0.00000 0.00000 1.88835 - A5 1.86039 -0.00000 0.00000 0.00001 0.00001 1.86039 - A6 1.88838 0.00000 0.00000 0.00001 0.00001 1.88839 - A7 2.18702 -0.00001 0.00000 -0.00002 -0.00002 2.18701 - A8 2.02317 0.00000 0.00000 0.00001 0.00001 2.02319 - A9 2.07299 0.00001 0.00000 0.00001 0.00001 2.07299 - A10 2.12214 0.00000 0.00000 -0.00001 -0.00001 2.12213 - A11 2.12336 0.00001 0.00000 0.00001 0.00001 2.12337 - A12 2.03769 -0.00001 0.00000 0.00001 0.00001 2.03769 - A13 2.58850 0.00001 0.00000 0.00066 0.00066 2.58916 - D1 -2.10723 -0.00000 0.00000 -0.00002 -0.00002 -2.10725 - D2 1.03424 0.00000 0.00000 -0.00000 -0.00000 1.03424 - D3 0.00081 -0.00000 0.00000 -0.00002 -0.00002 0.00079 - D4 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 - D5 2.10899 -0.00000 0.00000 -0.00003 -0.00003 2.10896 - D6 -1.03272 -0.00000 0.00000 -0.00001 -0.00001 -1.03273 - D7 -2.18805 0.00000 0.00000 0.01737 0.01737 -2.17068 - D8 1.98177 -0.00000 0.00000 0.01735 0.01735 1.99912 - D9 -0.04563 -0.00000 0.00000 0.01734 0.01734 -0.02828 - D10 -0.00012 0.00000 0.00000 0.00002 0.00002 -0.00009 - D11 3.14151 -0.00000 0.00000 0.00001 0.00001 3.14152 - D12 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 - D13 0.00005 -0.00000 0.00000 -0.00001 -0.00001 0.00004 - Item Value Threshold Converged? - Maximum Force 0.000111 0.000015 NO - RMS Force 0.000040 0.000010 NO - Maximum Displacement 0.043312 0.000060 NO - RMS Displacement 0.010145 0.000040 NO - Predicted change in Energy=-2.161205D-07 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:02:32 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.314930 -0.401310 -0.325868 - 2 6 0 -0.205323 -0.680942 1.053376 - 3 6 0 -1.489270 -0.762599 1.388340 - 4 1 0 0.951896 -1.219816 -0.679754 - 5 1 0 -0.499026 -0.268056 -1.042599 - 6 1 0 0.932851 0.503629 -0.337644 - 7 1 0 0.548262 -0.825320 1.826206 - 8 1 0 1.725427 4.625533 -2.082560 - 9 1 0 -2.278625 -0.626383 0.654455 - 10 1 0 -1.799825 -0.968257 2.406714 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500391 0.000000 - 3 C 2.514792 1.329431 0.000000 - 4 H 1.095862 2.152507 3.231928 0.000000 - 5 H 1.092696 2.156351 2.671071 1.772760 0.000000 - 6 H 1.095847 2.152576 3.232495 1.757175 1.772775 - 7 H 2.205822 1.089037 2.084993 2.568732 3.104416 - 8 H 5.508595 6.459146 7.170313 6.060884 5.475118 - 9 H 2.781765 2.112036 1.086381 3.545214 2.485027 - 10 H 3.501517 2.111044 1.084354 4.142648 3.752348 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568319 0.000000 - 8 H 4.545657 6.809990 0.000000 - 9 H 3.546091 3.066572 7.148867 0.000000 - 10 H 4.143123 2.423000 7.991962 1.848388 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.11D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.884151 -0.582245 0.253399 - 2 6 0 0.403055 -0.192180 -0.411524 - 3 6 0 1.352639 0.560945 0.134810 - 4 1 0 -0.976258 -1.671941 0.324064 - 5 1 0 -0.956880 -0.167593 1.261743 - 6 1 0 -1.747362 -0.232000 -0.323729 - 7 1 0 0.549303 -0.568104 -1.423104 - 8 1 0 -5.615012 2.153605 -0.438481 - 9 1 0 1.254345 0.959860 1.140509 - 10 1 0 2.262606 0.807054 -0.401113 - --------------------------------------------------------------------- - Rotational constants (GHZ): 19.9207111 5.8851895 5.3646956 - Leave Link 202 at Sat Jun 26 11:02:32 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.7569838283 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:02:32 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:02:32 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:02:32 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 0.999992 -0.003765 -0.000172 -0.001098 Ang= -0.45 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462649582467 - Leave Link 401 at Sat Jun 26 11:02:32 2021, MaxMem= 3355443200 cpu: 2.8 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446189402850 - DIIS: error= 3.19D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446189402850 IErMin= 1 ErrMin= 3.19D-04 - ErrMax= 3.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-05 BMatP= 2.25D-05 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.19D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=2.63D-05 MaxDP=2.81D-04 OVMax= 1.11D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446200227873 Delta-E= -0.000010825023 Rises=F Damp=F - DIIS: error= 3.19D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446200227873 IErMin= 2 ErrMin= 3.19D-05 - ErrMax= 3.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-07 BMatP= 2.25D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.808D-01 0.108D+01 - Coeff: -0.808D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.217 Goal= None Shift= 0.000 - RMSDP=3.91D-06 MaxDP=4.34D-05 DE=-1.08D-05 OVMax= 1.87D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446201338077 Delta-E= -0.000001110204 Rises=F Damp=F - DIIS: error= 5.10D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446201338077 IErMin= 1 ErrMin= 5.10D-06 - ErrMax= 5.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-09 BMatP= 6.01D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.216 Goal= None Shift= 0.000 - RMSDP=3.91D-06 MaxDP=4.34D-05 DE=-1.11D-06 OVMax= 2.59D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446201340289 Delta-E= -0.000000002212 Rises=F Damp=F - DIIS: error= 2.89D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446201340289 IErMin= 2 ErrMin= 2.89D-06 - ErrMax= 2.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-09 BMatP= 6.01D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.346D+00 0.654D+00 - Coeff: 0.346D+00 0.654D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.216 Goal= None Shift= 0.000 - RMSDP=2.73D-07 MaxDP=5.03D-06 DE=-2.21D-09 OVMax= 1.65D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446201340664 Delta-E= -0.000000000375 Rises=F Damp=F - DIIS: error= 2.68D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446201340664 IErMin= 3 ErrMin= 2.68D-06 - ErrMax= 2.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.58D-10 BMatP= 2.30D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.702D-01 0.387D+00 0.543D+00 - Coeff: 0.702D-01 0.387D+00 0.543D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.216 Goal= None Shift= 0.000 - RMSDP=1.30D-07 MaxDP=2.22D-06 DE=-3.75D-10 OVMax= 1.05D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446201340890 Delta-E= -0.000000000226 Rises=F Damp=F - DIIS: error= 8.63D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446201340890 IErMin= 4 ErrMin= 8.63D-07 - ErrMax= 8.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-10 BMatP= 9.58D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.137D-01 0.105D+00 0.293D+00 0.616D+00 - Coeff: -0.137D-01 0.105D+00 0.293D+00 0.616D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.216 Goal= None Shift= 0.000 - RMSDP=4.09D-08 MaxDP=8.19D-07 DE=-2.26D-10 OVMax= 3.13D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446201340916 Delta-E= -0.000000000026 Rises=F Damp=F - DIIS: error= 1.78D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446201340916 IErMin= 5 ErrMin= 1.78D-07 - ErrMax= 1.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-12 BMatP= 1.02D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.119D-01 0.220D-01 0.103D+00 0.304D+00 0.582D+00 - Coeff: -0.119D-01 0.220D-01 0.103D+00 0.304D+00 0.582D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.216 Goal= None Shift= 0.000 - RMSDP=9.60D-09 MaxDP=2.77D-07 DE=-2.60D-11 OVMax= 4.71D-07 - - SCF Done: E(UB3LYP) = -118.446201341 A.U. after 7 cycles - NFock= 7 Conv=0.96D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178473379943D+02 PE=-4.193337743796D+02 EE= 1.102832512160D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:02:36 2021, MaxMem= 3355443200 cpu: 35.1 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:02:36 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:02:37 2021, MaxMem= 3355443200 cpu: 3.7 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:02:37 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:02:38 2021, MaxMem= 3355443200 cpu: 13.4 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.28123414D-01-7.62025169D-02-1.95170397D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000030785 0.000014442 -0.000091412 - 2 6 0.000004311 -0.000024163 0.000113660 - 3 6 -0.000049568 0.000000229 0.000009999 - 4 1 -0.000044976 0.000062187 0.000021061 - 5 1 0.000070877 -0.000013154 0.000066010 - 6 1 -0.000052907 -0.000064608 -0.000001880 - 7 1 -0.000077711 0.000015761 -0.000084372 - 8 1 0.000001525 0.000003877 -0.000001110 - 9 1 0.000089047 -0.000018282 0.000091079 - 10 1 0.000028617 0.000023710 -0.000123034 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000123034 RMS 0.000056260 - Leave Link 716 at Sat Jun 26 11:02:38 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000128625 RMS 0.000046032 - Search for a saddle point. - Step number 13 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 4 5 - 6 7 8 9 10 - 11 12 13 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00012 -0.00000 0.00001 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14291 - Eigenvalues --- 0.17528 0.30848 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33417 0.33589 0.34100 0.61790 - Eigenvectors required to have negative eigenvalues: - A13 R9 D7 D8 D9 - 1 0.99615 -0.05989 0.03532 0.03530 0.03510 - D5 D1 D3 D6 D2 - 1 -0.00821 -0.00820 -0.00791 -0.00769 -0.00769 - Eigenvalue 2 is -2.60D-06 should be greater than 0.000000 Eigenvector: - D7 D8 D9 R9 A13 - 1 0.51767 0.51760 0.51756 -0.43550 -0.08110 - D2 R7 D4 D1 R8 - 1 0.00038 0.00035 0.00035 0.00033 0.00033 - RFO step: Lambda0=1.282187855D-06 Lambda=-7.15842850D-06. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.070 - Iteration 1 RMS(Cart)= 0.02027730 RMS(Int)= 0.00012242 - Iteration 2 RMS(Cart)= 0.00027603 RMS(Int)= 0.00000006 - Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 6.24D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83533 0.00001 0.00000 0.00001 0.00001 2.83533 - R2 2.07088 -0.00008 0.00000 -0.00003 -0.00003 2.07085 - R3 2.06490 -0.00010 0.00000 -0.00003 -0.00003 2.06486 - R4 2.07085 -0.00008 0.00000 -0.00003 -0.00003 2.07082 - R5 2.51226 -0.00007 0.00000 -0.00001 -0.00001 2.51225 - R6 2.05798 -0.00012 0.00000 -0.00004 -0.00004 2.05794 - R7 2.05296 -0.00013 0.00000 -0.00005 -0.00005 2.05292 - R8 2.04913 -0.00013 0.00000 -0.00004 -0.00004 2.04909 - R9 8.59005 0.00000 0.00000 0.04952 0.04952 8.63957 - A1 1.93820 0.00001 0.00000 -0.00000 -0.00000 1.93820 - A2 1.94701 -0.00000 0.00000 0.00001 0.00001 1.94702 - A3 1.93832 0.00000 0.00000 0.00000 0.00000 1.93832 - A4 1.88835 -0.00000 0.00000 -0.00000 -0.00000 1.88835 - A5 1.86039 -0.00000 0.00000 -0.00000 -0.00000 1.86039 - A6 1.88839 0.00000 0.00000 -0.00000 -0.00000 1.88839 - A7 2.18701 -0.00001 0.00000 0.00000 0.00000 2.18701 - A8 2.02319 -0.00000 0.00000 -0.00001 -0.00001 2.02318 - A9 2.07299 0.00001 0.00000 0.00001 0.00001 2.07300 - A10 2.12213 0.00000 0.00000 0.00001 0.00001 2.12214 - A11 2.12337 0.00001 0.00000 -0.00000 -0.00000 2.12337 - A12 2.03769 -0.00001 0.00000 -0.00001 -0.00001 2.03768 - A13 2.58916 0.00001 0.00000 0.00007 0.00007 2.58923 - D1 -2.10725 -0.00000 0.00000 0.00002 0.00002 -2.10723 - D2 1.03424 0.00000 0.00000 0.00001 0.00001 1.03425 - D3 0.00079 -0.00000 0.00000 0.00002 0.00002 0.00081 - D4 -3.14091 -0.00000 0.00000 0.00001 0.00001 -3.14090 - D5 2.10896 -0.00000 0.00000 0.00002 0.00002 2.10898 - D6 -1.03273 -0.00000 0.00000 0.00001 0.00001 -1.03272 - D7 -2.17068 0.00000 0.00000 -0.03976 -0.03976 -2.21044 - D8 1.99912 -0.00000 0.00000 -0.03976 -0.03976 1.95937 - D9 -0.02828 -0.00000 0.00000 -0.03975 -0.03975 -0.06804 - D10 -0.00009 0.00000 0.00000 -0.00001 -0.00001 -0.00010 - D11 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 - D12 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 - D13 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 - Item Value Threshold Converged? - Maximum Force 0.000129 0.000015 NO - RMS Force 0.000046 0.000010 NO - Maximum Displacement 0.062416 0.000060 NO - RMS Displacement 0.020330 0.000040 NO - Predicted change in Energy=-4.243679D-07 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:02:38 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.310510 -0.392445 -0.320924 - 2 6 0 -0.207901 -0.685285 1.056275 - 3 6 0 -1.491299 -0.776636 1.390817 - 4 1 0 0.951962 -1.204700 -0.681013 - 5 1 0 -0.504302 -0.258389 -1.036503 - 6 1 0 0.923357 0.515982 -0.326030 - 7 1 0 0.546622 -0.831210 1.827868 - 8 1 0 1.754373 4.640158 -2.115589 - 9 1 0 -2.281536 -0.639365 0.658115 - 10 1 0 -1.800490 -0.991633 2.407650 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500394 0.000000 - 3 C 2.514791 1.329426 0.000000 - 4 H 1.095848 2.152497 3.231910 0.000000 - 5 H 1.092677 2.156343 2.671072 1.772733 0.000000 - 6 H 1.095832 2.152569 3.232489 1.757150 1.772747 - 7 H 2.205803 1.089015 2.084973 2.568711 3.104382 - 8 H 5.534678 6.501661 7.222944 6.071592 5.501073 - 9 H 2.781760 2.112014 1.086357 3.545191 2.485042 - 10 H 3.501494 2.111019 1.084331 4.142611 3.752325 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568293 0.000000 - 8 H 4.571864 6.851670 0.000000 - 9 H 3.546083 3.066529 7.201067 0.000000 - 10 H 4.143096 2.422976 8.050703 1.848343 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.75D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.884448 -0.572477 0.257871 - 2 6 0 0.405771 -0.196467 -0.409315 - 3 6 0 1.357771 0.558966 0.129562 - 4 1 0 -0.981665 -1.660778 0.341725 - 5 1 0 -0.957166 -0.145154 1.260892 - 6 1 0 -1.744958 -0.225431 -0.325164 - 7 1 0 0.552173 -0.585437 -1.415904 - 8 1 0 -5.672222 2.111717 -0.452753 - 9 1 0 1.259440 0.970633 1.130078 - 10 1 0 2.269834 0.794323 -0.407580 - --------------------------------------------------------------------- - Rotational constants (GHZ): 20.1943359 5.8287133 5.3338150 - Leave Link 202 at Sat Jun 26 11:02:38 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.7455337995 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:02:38 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:02:39 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:02:39 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999983 0.005614 -0.000271 -0.001209 Ang= 0.66 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462658678460 - Leave Link 401 at Sat Jun 26 11:02:39 2021, MaxMem= 3355443200 cpu: 2.7 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446156106756 - DIIS: error= 6.32D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446156106756 IErMin= 1 ErrMin= 6.32D-04 - ErrMax= 6.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.80D-05 BMatP= 8.80D-05 - IDIUse=3 WtCom= 9.94D-01 WtEn= 6.32D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=5.23D-05 MaxDP=5.52D-04 OVMax= 2.17D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446198393365 Delta-E= -0.000042286609 Rises=F Damp=F - DIIS: error= 6.33D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446198393365 IErMin= 2 ErrMin= 6.33D-05 - ErrMax= 6.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.91D-07 BMatP= 8.80D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.806D-01 0.108D+01 - Coeff: -0.806D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.217 Goal= None Shift= 0.000 - RMSDP=7.69D-06 MaxDP=8.48D-05 DE=-4.23D-05 OVMax= 3.67D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446201555728 Delta-E= -0.000003162362 Rises=F Damp=F - DIIS: error= 1.07D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446201555728 IErMin= 1 ErrMin= 1.07D-05 - ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-08 BMatP= 1.83D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.217 Goal= None Shift= 0.000 - RMSDP=7.69D-06 MaxDP=8.48D-05 DE=-3.16D-06 OVMax= 5.43D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446201561747 Delta-E= -0.000000006019 Rises=F Damp=F - DIIS: error= 8.95D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446201561747 IErMin= 2 ErrMin= 8.95D-06 - ErrMax= 8.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-08 BMatP= 1.83D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.439D+00 0.561D+00 - Coeff: 0.439D+00 0.561D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.217 Goal= None Shift= 0.000 - RMSDP=5.84D-07 MaxDP=9.20D-06 DE=-6.02D-09 OVMax= 4.36D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446201564052 Delta-E= -0.000000002306 Rises=F Damp=F - DIIS: error= 5.84D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446201564052 IErMin= 3 ErrMin= 5.84D-06 - ErrMax= 5.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-09 BMatP= 1.25D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.996D-01 0.354D+00 0.547D+00 - Coeff: 0.996D-01 0.354D+00 0.547D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.217 Goal= None Shift= 0.000 - RMSDP=2.55D-07 MaxDP=4.11D-06 DE=-2.31D-09 OVMax= 2.03D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446201565065 Delta-E= -0.000000001012 Rises=F Damp=F - DIIS: error= 8.53D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446201565065 IErMin= 4 ErrMin= 8.53D-07 - ErrMax= 8.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-10 BMatP= 3.94D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.260D-01 0.452D-01 0.200D+00 0.781D+00 - Coeff: -0.260D-01 0.452D-01 0.200D+00 0.781D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.217 Goal= None Shift= 0.000 - RMSDP=5.97D-08 MaxDP=9.28D-07 DE=-1.01D-09 OVMax= 3.34D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446201565107 Delta-E= -0.000000000042 Rises=F Damp=F - DIIS: error= 2.64D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446201565107 IErMin= 5 ErrMin= 2.64D-07 - ErrMax= 2.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-11 BMatP= 1.55D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.179D-01 0.206D-02 0.677D-01 0.387D+00 0.562D+00 - Coeff: -0.179D-01 0.206D-02 0.677D-01 0.387D+00 0.562D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.217 Goal= None Shift= 0.000 - RMSDP=1.54D-08 MaxDP=5.14D-07 DE=-4.21D-11 OVMax= 6.35D-07 - - Cycle 8 Pass 1 IDiag 1: - E= -118.446201565111 Delta-E= -0.000000000004 Rises=F Damp=F - DIIS: error= 2.88D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.446201565111 IErMin= 6 ErrMin= 2.88D-08 - ErrMax= 2.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-13 BMatP= 1.93D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.452D-02-0.205D-02 0.111D-01 0.898D-01 0.185D+00 0.720D+00 - Coeff: -0.452D-02-0.205D-02 0.111D-01 0.898D-01 0.185D+00 0.720D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.217 Goal= None Shift= 0.000 - RMSDP=3.38D-09 MaxDP=5.97D-08 DE=-3.78D-12 OVMax= 1.03D-07 - - SCF Done: E(UB3LYP) = -118.446201565 A.U. after 8 cycles - NFock= 8 Conv=0.34D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178475092720D+02 PE=-4.193109825113D+02 EE= 1.102717378747D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:02:44 2021, MaxMem= 3355443200 cpu: 39.6 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:02:44 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:02:44 2021, MaxMem= 3355443200 cpu: 3.7 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:02:44 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:02:45 2021, MaxMem= 3355443200 cpu: 12.5 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.28407701D-01-7.58924755D-02-1.88170143D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000028747 0.000012934 -0.000081318 - 2 6 0.000002322 -0.000022541 0.000100870 - 3 6 -0.000041354 0.000001053 0.000008170 - 4 1 -0.000040022 0.000054971 0.000018879 - 5 1 0.000061722 -0.000012109 0.000058643 - 6 1 -0.000047261 -0.000057038 -0.000001869 - 7 1 -0.000068057 0.000014035 -0.000073913 - 8 1 0.000001462 0.000003609 -0.000001023 - 9 1 0.000077958 -0.000016445 0.000079027 - 10 1 0.000024484 0.000021531 -0.000107466 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000107466 RMS 0.000049481 - Leave Link 716 at Sat Jun 26 11:02:45 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000112213 RMS 0.000040465 - Search for a saddle point. - Step number 14 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 4 5 - 6 7 8 9 10 - 11 12 13 14 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00012 0.00000 0.00001 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14291 - Eigenvalues --- 0.17528 0.30848 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33420 0.33591 0.34105 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 R9 D8 D7 D9 - 1 -0.99904 0.03642 -0.00845 -0.00843 -0.00829 - D1 D5 D3 D2 D6 - 1 0.00826 0.00823 0.00797 0.00780 0.00777 - RFO step: Lambda0=1.313133373D-06 Lambda=-3.55132992D-06. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.106 - Iteration 1 RMS(Cart)= 0.01744247 RMS(Int)= 0.00016792 - Iteration 2 RMS(Cart)= 0.00027241 RMS(Int)= 0.00000005 - Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 6.08D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83533 0.00001 0.00000 0.00001 0.00001 2.83534 - R2 2.07085 -0.00007 0.00000 -0.00002 -0.00002 2.07084 - R3 2.06486 -0.00009 0.00000 -0.00002 -0.00002 2.06484 - R4 2.07082 -0.00007 0.00000 -0.00002 -0.00002 2.07081 - R5 2.51225 -0.00006 0.00000 -0.00001 -0.00001 2.51224 - R6 2.05794 -0.00010 0.00000 -0.00002 -0.00002 2.05792 - R7 2.05292 -0.00011 0.00000 -0.00002 -0.00002 2.05290 - R8 2.04909 -0.00011 0.00000 -0.00002 -0.00002 2.04907 - R9 8.63957 0.00000 0.00000 0.04898 0.04898 8.68855 - A1 1.93820 0.00001 0.00000 0.00001 0.00001 1.93821 - A2 1.94702 -0.00001 0.00000 -0.00001 -0.00001 1.94701 - A3 1.93832 0.00000 0.00000 -0.00000 -0.00000 1.93832 - A4 1.88835 -0.00000 0.00000 0.00000 0.00000 1.88835 - A5 1.86039 -0.00000 0.00000 0.00000 0.00000 1.86039 - A6 1.88839 0.00000 0.00000 0.00000 0.00000 1.88839 - A7 2.18701 -0.00001 0.00000 -0.00001 -0.00001 2.18700 - A8 2.02318 0.00000 0.00000 -0.00000 -0.00000 2.02318 - A9 2.07300 0.00001 0.00000 0.00001 0.00001 2.07301 - A10 2.12214 0.00000 0.00000 0.00000 0.00000 2.12214 - A11 2.12337 0.00001 0.00000 0.00001 0.00001 2.12337 - A12 2.03768 -0.00001 0.00000 -0.00001 -0.00001 2.03768 - A13 2.58923 0.00001 0.00000 -0.00837 -0.00837 2.58086 - D1 -2.10723 -0.00000 0.00000 0.00002 0.00002 -2.10721 - D2 1.03425 0.00000 0.00000 0.00003 0.00003 1.03428 - D3 0.00081 -0.00000 0.00000 0.00002 0.00002 0.00083 - D4 -3.14090 -0.00000 0.00000 0.00003 0.00003 -3.14087 - D5 2.10898 -0.00000 0.00000 0.00002 0.00002 2.10900 - D6 -1.03272 -0.00000 0.00000 0.00003 0.00003 -1.03270 - D7 -2.21044 0.00000 0.00000 -0.03212 -0.03212 -2.24257 - D8 1.95937 -0.00000 0.00000 -0.03213 -0.03213 1.92724 - D9 -0.06804 -0.00000 0.00000 -0.03213 -0.03213 -0.10017 - D10 -0.00010 0.00000 0.00000 0.00001 0.00001 -0.00009 - D11 3.14152 -0.00000 0.00000 0.00000 0.00000 3.14152 - D12 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 - D13 0.00004 -0.00000 0.00000 -0.00001 -0.00001 0.00003 - Item Value Threshold Converged? - Maximum Force 0.000112 0.000015 NO - RMS Force 0.000040 0.000010 NO - Maximum Displacement 0.060771 0.000060 NO - RMS Displacement 0.017566 0.000040 NO - Predicted change in Energy=-2.349466D-07 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:02:45 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.308741 -0.384846 -0.315160 - 2 6 0 -0.210005 -0.691218 1.058970 - 3 6 0 -1.493460 -0.787015 1.392023 - 4 1 0 0.951153 -1.193015 -0.682628 - 5 1 0 -0.505879 -0.244826 -1.029802 - 6 1 0 0.920685 0.524187 -0.311382 - 7 1 0 0.544307 -0.843667 1.829492 - 8 1 0 1.772154 4.652427 -2.147748 - 9 1 0 -2.283488 -0.643623 0.660282 - 10 1 0 -1.802911 -1.011925 2.406620 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500398 0.000000 - 3 C 2.514785 1.329421 0.000000 - 4 H 1.095840 2.152499 3.231895 0.000000 - 5 H 1.092669 2.156334 2.671052 1.772720 0.000000 - 6 H 1.095824 2.152564 3.232481 1.757138 1.772736 - 7 H 2.205798 1.089005 2.084966 2.568719 3.104363 - 8 H 5.556444 6.539613 7.265105 6.081925 5.515644 - 9 H 2.781745 2.112002 1.086347 3.545158 2.485018 - 10 H 3.501484 2.111010 1.084321 4.142598 3.752297 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568274 0.000000 - 8 H 4.597783 6.894426 0.000000 - 9 H 3.546073 3.066512 7.237501 0.000000 - 10 H 4.143085 2.422978 8.099892 1.848323 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 2.53D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.885026 -0.562768 0.263298 - 2 6 0 0.409696 -0.204646 -0.405012 - 3 6 0 1.360862 0.559856 0.122416 - 4 1 0 -0.985600 -1.648728 0.370247 - 5 1 0 -0.961878 -0.113568 1.256393 - 6 1 0 -1.741511 -0.226268 -0.331707 - 7 1 0 0.560345 -0.615741 -1.402126 - 8 1 0 -5.719275 2.075112 -0.475421 - 9 1 0 1.258367 0.993381 1.113224 - 10 1 0 2.276365 0.781160 -0.414826 - --------------------------------------------------------------------- - Rotational constants (GHZ): 20.4105491 5.7865705 5.3055615 - Leave Link 202 at Sat Jun 26 11:02:45 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.7358512926 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:02:46 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:02:46 2021, MaxMem= 3355443200 cpu: 1.2 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:02:46 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.999963 0.008483 0.000149 -0.001147 Ang= 0.98 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462661771368 - Leave Link 401 at Sat Jun 26 11:02:46 2021, MaxMem= 3355443200 cpu: 2.7 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446152963449 - DIIS: error= 6.01D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446152963449 IErMin= 1 ErrMin= 6.01D-04 - ErrMax= 6.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.69D-05 BMatP= 8.69D-05 - IDIUse=3 WtCom= 9.94D-01 WtEn= 6.01D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=5.10D-05 MaxDP=4.73D-04 OVMax= 3.30D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446196233716 Delta-E= -0.000043270266 Rises=F Damp=F - DIIS: error= 8.68D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446196233716 IErMin= 2 ErrMin= 8.68D-05 - ErrMax= 8.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-07 BMatP= 8.69D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.844D-01 0.108D+01 - Coeff: -0.844D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.217 Goal= None Shift= 0.000 - RMSDP=8.86D-06 MaxDP=8.97D-05 DE=-4.33D-05 OVMax= 6.05D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446201553609 Delta-E= -0.000005319893 Rises=F Damp=F - DIIS: error= 1.26D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446201553609 IErMin= 1 ErrMin= 1.26D-05 - ErrMax= 1.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-08 BMatP= 1.35D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.217 Goal= None Shift= 0.000 - RMSDP=8.86D-06 MaxDP=8.97D-05 DE=-5.32D-06 OVMax= 6.55D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446201561425 Delta-E= -0.000000007816 Rises=F Damp=F - DIIS: error= 3.51D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446201561425 IErMin= 2 ErrMin= 3.51D-06 - ErrMax= 3.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-09 BMatP= 1.35D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.227D+00 0.773D+00 - Coeff: 0.227D+00 0.773D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.217 Goal= None Shift= 0.000 - RMSDP=3.28D-07 MaxDP=4.75D-06 DE=-7.82D-09 OVMax= 1.52D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446201561951 Delta-E= -0.000000000526 Rises=F Damp=F - DIIS: error= 2.35D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446201561951 IErMin= 3 ErrMin= 2.35D-06 - ErrMax= 2.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-10 BMatP= 2.31D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.214D-01 0.351D+00 0.627D+00 - Coeff: 0.214D-01 0.351D+00 0.627D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.217 Goal= None Shift= 0.000 - RMSDP=1.50D-07 MaxDP=2.93D-06 DE=-5.26D-10 OVMax= 1.24D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446201562087 Delta-E= -0.000000000136 Rises=F Damp=F - DIIS: error= 1.65D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446201562087 IErMin= 4 ErrMin= 1.65D-06 - ErrMax= 1.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-10 BMatP= 8.00D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.327D-01 0.691D-01 0.423D+00 0.541D+00 - Coeff: -0.327D-01 0.691D-01 0.423D+00 0.541D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.217 Goal= None Shift= 0.000 - RMSDP=6.69D-08 MaxDP=1.10D-06 DE=-1.36D-10 OVMax= 5.35D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446201562174 Delta-E= -0.000000000087 Rises=F Damp=F - DIIS: error= 1.01D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446201562174 IErMin= 5 ErrMin= 1.01D-07 - ErrMax= 1.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-12 BMatP= 3.31D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.138D-01 0.123D-01 0.144D+00 0.217D+00 0.641D+00 - Coeff: -0.138D-01 0.123D-01 0.144D+00 0.217D+00 0.641D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.217 Goal= None Shift= 0.000 - RMSDP=1.02D-08 MaxDP=2.34D-07 DE=-8.69D-11 OVMax= 3.75D-07 - - Cycle 8 Pass 1 IDiag 1: - E= -118.446201562175 Delta-E= -0.000000000001 Rises=F Damp=F - DIIS: error= 3.48D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.446201562175 IErMin= 6 ErrMin= 3.48D-08 - ErrMax= 3.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-13 BMatP= 4.34D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.376D-02 0.485D-03 0.351D-01 0.586D-01 0.272D+00 0.637D+00 - Coeff: -0.376D-02 0.485D-03 0.351D-01 0.586D-01 0.272D+00 0.637D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.217 Goal= None Shift= 0.000 - RMSDP=2.41D-09 MaxDP=7.83D-08 DE=-7.96D-13 OVMax= 1.02D-07 - - SCF Done: E(UB3LYP) = -118.446201562 A.U. after 8 cycles - NFock= 8 Conv=0.24D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178475939932D+02 PE=-4.192916631691D+02 EE= 1.102620163211D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:02:51 2021, MaxMem= 3355443200 cpu: 39.1 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:02:51 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:02:51 2021, MaxMem= 3355443200 cpu: 3.5 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:02:51 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:02:53 2021, MaxMem= 3355443200 cpu: 13.0 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.28474102D-01-7.59876702D-02-1.78340895D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000026329 0.000012421 -0.000074341 - 2 6 0.000004571 -0.000021604 0.000093000 - 3 6 -0.000041389 0.000001244 0.000008231 - 4 1 -0.000036926 0.000050861 0.000018173 - 5 1 0.000057611 -0.000012023 0.000054132 - 6 1 -0.000044376 -0.000052776 -0.000002534 - 7 1 -0.000064145 0.000013556 -0.000069250 - 8 1 0.000001401 0.000003416 -0.000000960 - 9 1 0.000073677 -0.000016267 0.000074267 - 10 1 0.000023247 0.000021172 -0.000100718 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000100718 RMS 0.000046252 - Leave Link 716 at Sat Jun 26 11:02:53 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000105909 RMS 0.000037835 - Search for a saddle point. - Step number 15 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 4 5 - 6 7 8 9 10 - 11 12 13 14 15 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00012 0.00000 0.00000 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14291 - Eigenvalues --- 0.17528 0.30849 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33420 0.33591 0.34106 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 R9 D9 D7 D8 - 1 -0.98978 -0.09101 0.06240 0.06225 0.06224 - D1 D5 D3 D2 D6 - 1 0.00858 0.00855 0.00827 0.00810 0.00807 - RFO step: Lambda0=1.498572286D-06 Lambda=-1.36613831D-06. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.099 - Iteration 1 RMS(Cart)= 0.01272033 RMS(Int)= 0.00004748 - Iteration 2 RMS(Cart)= 0.00008465 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 3.71D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83534 0.00001 0.00000 0.00001 0.00001 2.83535 - R2 2.07084 -0.00007 0.00000 -0.00001 -0.00001 2.07083 - R3 2.06484 -0.00008 0.00000 -0.00001 -0.00001 2.06484 - R4 2.07081 -0.00007 0.00000 -0.00001 -0.00001 2.07080 - R5 2.51224 -0.00006 0.00000 -0.00001 -0.00001 2.51223 - R6 2.05792 -0.00010 0.00000 -0.00001 -0.00001 2.05791 - R7 2.05290 -0.00011 0.00000 -0.00001 -0.00001 2.05289 - R8 2.04907 -0.00011 0.00000 -0.00001 -0.00001 2.04906 - R9 8.68855 0.00000 0.00000 0.04730 0.04730 8.73585 - A1 1.93821 0.00001 0.00000 0.00001 0.00001 1.93821 - A2 1.94701 -0.00000 0.00000 -0.00001 -0.00001 1.94700 - A3 1.93832 0.00000 0.00000 -0.00000 -0.00000 1.93831 - A4 1.88835 -0.00000 0.00000 -0.00000 -0.00000 1.88835 - A5 1.86039 -0.00000 0.00000 0.00000 0.00000 1.86039 - A6 1.88839 0.00000 0.00000 0.00000 0.00000 1.88840 - A7 2.18700 -0.00001 0.00000 -0.00001 -0.00001 2.18699 - A8 2.02318 0.00000 0.00000 -0.00000 -0.00000 2.02318 - A9 2.07301 0.00001 0.00000 0.00001 0.00001 2.07302 - A10 2.12214 0.00000 0.00000 0.00000 0.00000 2.12214 - A11 2.12337 0.00001 0.00000 0.00001 0.00001 2.12338 - A12 2.03768 -0.00001 0.00000 -0.00001 -0.00001 2.03767 - A13 2.58086 0.00001 0.00000 -0.01618 -0.01618 2.56468 - D1 -2.10721 -0.00000 0.00000 0.00004 0.00004 -2.10717 - D2 1.03428 0.00000 0.00000 0.00005 0.00005 1.03433 - D3 0.00083 -0.00000 0.00000 0.00004 0.00004 0.00087 - D4 -3.14087 -0.00000 0.00000 0.00005 0.00005 -3.14082 - D5 2.10900 -0.00000 0.00000 0.00004 0.00004 2.10904 - D6 -1.03270 -0.00000 0.00000 0.00004 0.00004 -1.03265 - D7 -2.24257 0.00000 0.00000 -0.00450 -0.00450 -2.24707 - D8 1.92724 -0.00000 0.00000 -0.00451 -0.00451 1.92273 - D9 -0.10017 -0.00000 0.00000 -0.00451 -0.00451 -0.10468 - D10 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00008 - D11 3.14152 -0.00000 0.00000 0.00000 0.00000 3.14152 - D12 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 - D13 0.00003 -0.00000 0.00000 -0.00001 -0.00001 0.00003 - Item Value Threshold Converged? - Maximum Force 0.000106 0.000015 NO - RMS Force 0.000038 0.000010 NO - Maximum Displacement 0.037076 0.000060 NO - RMS Displacement 0.012762 0.000040 NO - Predicted change in Energy= 1.009709D-08 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:02:53 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.311760 -0.384328 -0.310523 - 2 6 0 -0.210825 -0.697783 1.060556 - 3 6 0 -1.495329 -0.787399 1.391267 - 4 1 0 0.949090 -1.194003 -0.683472 - 5 1 0 -0.500974 -0.233192 -1.025043 - 6 1 0 0.929902 0.520430 -0.298937 - 7 1 0 0.541440 -0.861326 1.830799 - 8 1 0 1.767263 4.665089 -2.167368 - 9 1 0 -2.283415 -0.632970 0.659683 - 10 1 0 -1.807618 -1.018039 2.403703 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500402 0.000000 - 3 C 2.514781 1.329417 0.000000 - 4 H 1.095835 2.152504 3.231881 0.000000 - 5 H 1.092665 2.156329 2.671037 1.772714 0.000000 - 6 H 1.095820 2.152562 3.232483 1.757132 1.772733 - 7 H 2.205797 1.089001 2.084965 2.568738 3.104354 - 8 H 5.573417 6.564505 7.282720 6.099206 5.517514 - 9 H 2.781736 2.111996 1.086344 3.545125 2.484999 - 10 H 3.501481 2.111008 1.084318 4.142590 3.752279 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568254 0.000000 - 8 H 4.622814 6.930314 0.000000 - 9 H 3.546081 3.066506 7.243593 0.000000 - 10 H 4.143086 2.422983 8.122340 1.848314 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 2.20D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.884424 -0.560312 0.266539 - 2 6 0 0.414226 -0.213372 -0.400054 - 3 6 0 1.358952 0.566173 0.116813 - 4 1 0 -0.982407 -1.643847 0.397712 - 5 1 0 -0.970241 -0.088639 1.248413 - 6 1 0 -1.737396 -0.240428 -0.342504 - 7 1 0 0.573738 -0.646761 -1.386286 - 8 1 0 -5.741609 2.064645 -0.495259 - 9 1 0 1.247565 1.021995 1.096590 - 10 1 0 2.277824 0.778100 -0.418450 - --------------------------------------------------------------------- - Rotational constants (GHZ): 20.3821110 5.7787012 5.2863557 - Leave Link 202 at Sat Jun 26 11:02:53 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.7297825069 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:02:53 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:02:53 2021, MaxMem= 3355443200 cpu: 1.2 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:02:53 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999972 0.007423 0.000618 -0.001123 Ang= 0.86 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462662377822 - Leave Link 401 at Sat Jun 26 11:02:53 2021, MaxMem= 3355443200 cpu: 2.7 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446130890896 - DIIS: error= 5.22D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446130890896 IErMin= 1 ErrMin= 5.22D-04 - ErrMax= 5.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-04 BMatP= 1.33D-04 - IDIUse=3 WtCom= 9.95D-01 WtEn= 5.22D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=6.20D-05 MaxDP=5.78D-04 OVMax= 3.75D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446194611622 Delta-E= -0.000063720727 Rises=F Damp=F - DIIS: error= 8.01D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446194611622 IErMin= 2 ErrMin= 8.01D-05 - ErrMax= 8.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-06 BMatP= 1.33D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.830D-01 0.108D+01 - Coeff: -0.830D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.218 Goal= None Shift= 0.000 - RMSDP=1.05D-05 MaxDP=1.12D-04 DE=-6.37D-05 OVMax= 7.07D-04 - - Cycle 3 Pass 0 IDiag 1: - E= -118.446195653496 Delta-E= -0.000001041874 Rises=F Damp=F - DIIS: error= 1.08D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446195653496 IErMin= 3 ErrMin= 1.08D-05 - ErrMax= 1.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-08 BMatP= 1.26D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.243D-02-0.107D-01 0.101D+01 - Coeff: -0.243D-02-0.107D-01 0.101D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.218 Goal= None Shift= 0.000 - RMSDP=1.57D-06 MaxDP=2.42D-05 DE=-1.04D-06 OVMax= 9.93D-05 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 4 Pass 1 IDiag 1: - E= -118.446201343626 Delta-E= -0.000005690129 Rises=F Damp=F - DIIS: error= 2.13D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446201343626 IErMin= 1 ErrMin= 2.13D-05 - ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-08 BMatP= 5.29D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.217 Goal= None Shift= 0.000 - RMSDP=1.57D-06 MaxDP=2.42D-05 DE=-5.69D-06 OVMax= 1.86D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446201309438 Delta-E= 0.000000034188 Rises=F Damp=F - DIIS: error= 4.08D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -118.446201343626 IErMin= 1 ErrMin= 2.13D-05 - ErrMax= 4.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-07 BMatP= 5.29D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.655D+00 0.345D+00 - Coeff: 0.655D+00 0.345D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.217 Goal= None Shift= 0.000 - RMSDP=1.42D-06 MaxDP=2.77D-05 DE= 3.42D-08 OVMax= 1.22D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446201357889 Delta-E= -0.000000048451 Rises=F Damp=F - DIIS: error= 6.76D-07 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446201357889 IErMin= 3 ErrMin= 6.76D-07 - ErrMax= 6.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-10 BMatP= 5.29D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.138D+00 0.784D-01 0.784D+00 - Coeff: 0.138D+00 0.784D-01 0.784D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.217 Goal= None Shift= 0.000 - RMSDP=8.84D-08 MaxDP=1.91D-06 DE=-4.85D-08 OVMax= 3.15D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446201357922 Delta-E= -0.000000000033 Rises=F Damp=F - DIIS: error= 4.47D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446201357922 IErMin= 4 ErrMin= 4.47D-07 - ErrMax= 4.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-11 BMatP= 2.00D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.140D-01-0.531D-02 0.397D+00 0.622D+00 - Coeff: -0.140D-01-0.531D-02 0.397D+00 0.622D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.217 Goal= None Shift= 0.000 - RMSDP=3.64D-08 MaxDP=8.43D-07 DE=-3.27D-11 OVMax= 1.15D-06 - - Cycle 8 Pass 1 IDiag 1: - E= -118.446201357943 Delta-E= -0.000000000021 Rises=F Damp=F - DIIS: error= 5.40D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446201357943 IErMin= 5 ErrMin= 5.40D-08 - ErrMax= 5.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-12 BMatP= 8.63D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.967D-02-0.478D-02 0.107D+00 0.210D+00 0.698D+00 - Coeff: -0.967D-02-0.478D-02 0.107D+00 0.210D+00 0.698D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.217 Goal= None Shift= 0.000 - RMSDP=6.32D-09 MaxDP=9.93D-08 DE=-2.12D-11 OVMax= 1.85D-07 - - SCF Done: E(UB3LYP) = -118.446201358 A.U. after 8 cycles - NFock= 8 Conv=0.63D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178476324947D+02 PE=-4.192795574449D+02 EE= 1.102559410854D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:02:57 2021, MaxMem= 3355443200 cpu: 36.2 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:02:57 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:02:58 2021, MaxMem= 3355443200 cpu: 3.5 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:02:58 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:02:59 2021, MaxMem= 3355443200 cpu: 12.1 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.28050075D-01-7.68229232D-02-1.70310375D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000024641 0.000011929 -0.000070023 - 2 6 0.000007511 -0.000021383 0.000088157 - 3 6 -0.000043758 0.000001714 0.000008870 - 4 1 -0.000034985 0.000048890 0.000018103 - 5 1 0.000055729 -0.000012547 0.000051734 - 6 1 -0.000043400 -0.000050236 -0.000003278 - 7 1 -0.000062671 0.000013793 -0.000067370 - 8 1 0.000001359 0.000003316 -0.000000932 - 9 1 0.000072246 -0.000016761 0.000072793 - 10 1 0.000023330 0.000021286 -0.000098054 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000098054 RMS 0.000044839 - Leave Link 716 at Sat Jun 26 11:02:59 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000103955 RMS 0.000036693 - Search for a saddle point. - Step number 16 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 3 4 5 6 7 - 8 9 10 11 12 - 13 14 15 16 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00011 -0.00000 0.00001 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14291 - Eigenvalues --- 0.17528 0.30849 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33421 0.33591 0.34107 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 R9 D9 D7 D8 - 1 0.94389 0.28475 -0.09596 -0.09581 -0.09580 - D1 D5 D3 D2 D6 - 1 -0.00856 -0.00854 -0.00825 -0.00807 -0.00804 - Eigenvalue 2 is -3.88D-06 should be greater than 0.000000 Eigenvector: - R9 D7 D8 D9 A13 - 1 0.81845 0.32040 0.32031 0.32026 -0.14937 - D5 D1 D3 D6 D2 - 1 -0.00141 -0.00133 -0.00128 -0.00119 -0.00111 - RFO step: Lambda0=1.648804966D-06 Lambda=-3.88825543D-06. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.003 - Iteration 1 RMS(Cart)= 0.01215233 RMS(Int)= 0.00010235 - Iteration 2 RMS(Cart)= 0.00017199 RMS(Int)= 0.00000001 - Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 3.72D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83535 0.00001 0.00000 0.00000 0.00000 2.83535 - R2 2.07083 -0.00006 0.00000 -0.00000 -0.00000 2.07083 - R3 2.06484 -0.00008 0.00000 -0.00000 -0.00000 2.06483 - R4 2.07080 -0.00006 0.00000 -0.00000 -0.00000 2.07080 - R5 2.51223 -0.00005 0.00000 -0.00000 -0.00000 2.51223 - R6 2.05791 -0.00009 0.00000 -0.00000 -0.00000 2.05791 - R7 2.05289 -0.00010 0.00000 -0.00000 -0.00000 2.05289 - R8 2.04906 -0.00010 0.00000 -0.00000 -0.00000 2.04906 - R9 8.73585 0.00000 0.00000 -0.04913 -0.04913 8.68672 - A1 1.93821 0.00000 0.00000 -0.00000 -0.00000 1.93821 - A2 1.94700 -0.00000 0.00000 0.00000 0.00000 1.94700 - A3 1.93831 0.00000 0.00000 0.00000 0.00000 1.93832 - A4 1.88835 -0.00000 0.00000 -0.00000 -0.00000 1.88835 - A5 1.86039 -0.00000 0.00000 -0.00000 -0.00000 1.86039 - A6 1.88840 0.00000 0.00000 0.00000 0.00000 1.88840 - A7 2.18699 -0.00001 0.00000 0.00000 0.00000 2.18699 - A8 2.02318 0.00000 0.00000 -0.00000 -0.00000 2.02317 - A9 2.07302 0.00001 0.00000 0.00000 0.00000 2.07302 - A10 2.12214 0.00000 0.00000 0.00000 0.00000 2.12214 - A11 2.12338 0.00001 0.00000 -0.00000 -0.00000 2.12338 - A12 2.03767 -0.00001 0.00000 -0.00000 -0.00000 2.03767 - A13 2.56468 0.00001 0.00000 0.00867 0.00867 2.57334 - D1 -2.10717 -0.00000 0.00000 0.00008 0.00008 -2.10709 - D2 1.03433 -0.00000 0.00000 0.00007 0.00007 1.03439 - D3 0.00087 -0.00000 0.00000 0.00008 0.00008 0.00095 - D4 -3.14082 -0.00000 0.00000 0.00006 0.00006 -3.14076 - D5 2.10904 -0.00000 0.00000 0.00009 0.00009 2.10912 - D6 -1.03265 -0.00000 0.00000 0.00007 0.00007 -1.03258 - D7 -2.24707 0.00000 0.00000 -0.01914 -0.01914 -2.26620 - D8 1.92273 -0.00000 0.00000 -0.01913 -0.01913 1.90360 - D9 -0.10468 -0.00000 0.00000 -0.01913 -0.01913 -0.12381 - D10 -0.00008 0.00000 0.00000 -0.00001 -0.00001 -0.00009 - D11 3.14152 -0.00000 0.00000 -0.00001 -0.00001 3.14151 - D12 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 - D13 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 - Item Value Threshold Converged? - Maximum Force 0.000104 0.000015 NO - RMS Force 0.000037 0.000010 NO - Maximum Displacement 0.037216 0.000060 NO - RMS Displacement 0.012124 0.000040 NO - Predicted change in Energy=-1.533687D-08 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:02:59 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.308063 -0.376876 -0.311471 - 2 6 0 -0.210895 -0.694099 1.060118 - 3 6 0 -1.494382 -0.793459 1.391989 - 4 1 0 0.951152 -1.181762 -0.684899 - 5 1 0 -0.506432 -0.231975 -1.025273 - 6 1 0 0.919368 0.532521 -0.300557 - 7 1 0 0.543281 -0.851793 1.829709 - 8 1 0 1.779412 4.645395 -2.164773 - 9 1 0 -2.284274 -0.645147 0.661091 - 10 1 0 -1.803998 -1.026326 2.404732 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500402 0.000000 - 3 C 2.514781 1.329416 0.000000 - 4 H 1.095834 2.152500 3.231854 0.000000 - 5 H 1.092662 2.156329 2.671042 1.772710 0.000000 - 6 H 1.095818 2.152564 3.232511 1.757128 1.772730 - 7 H 2.205793 1.088999 2.084963 2.568753 3.104350 - 8 H 5.551829 6.547629 7.276635 6.068922 5.505659 - 9 H 2.781737 2.111994 1.086341 3.545085 2.485007 - 10 H 3.501479 2.111004 1.084315 4.142564 3.752280 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568229 0.000000 - 8 H 4.596815 6.906735 0.000000 - 9 H 3.546124 3.066502 7.244921 0.000000 - 10 H 4.143106 2.422980 8.117243 1.848309 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.82D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.887454 -0.552545 0.267952 - 2 6 0 0.411757 -0.212271 -0.400981 - 3 6 0 1.363473 0.558504 0.116213 - 4 1 0 -0.992753 -1.635852 0.395274 - 5 1 0 -0.967176 -0.084040 1.251852 - 6 1 0 -1.739836 -0.224301 -0.337455 - 7 1 0 0.565397 -0.642950 -1.389328 - 8 1 0 -5.732716 2.047760 -0.496672 - 9 1 0 1.258098 1.011296 1.098055 - 10 1 0 2.282324 0.765955 -0.420832 - --------------------------------------------------------------------- - Rotational constants (GHZ): 20.6363303 5.7682420 5.2982951 - Leave Link 202 at Sat Jun 26 11:02:59 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.7352335381 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:02:59 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:03:00 2021, MaxMem= 3355443200 cpu: 1.2 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:03:00 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.999999 0.000217 -0.000315 0.001117 Ang= 0.14 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462663218475 - Leave Link 401 at Sat Jun 26 11:03:00 2021, MaxMem= 3355443200 cpu: 2.7 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446158771278 - DIIS: error= 5.84D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446158771278 IErMin= 1 ErrMin= 5.84D-04 - ErrMax= 5.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-05 BMatP= 7.88D-05 - IDIUse=3 WtCom= 9.94D-01 WtEn= 5.84D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=4.89D-05 MaxDP=6.90D-04 OVMax= 2.41D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446194936179 Delta-E= -0.000036164901 Rises=F Damp=F - DIIS: error= 8.37D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446194936179 IErMin= 2 ErrMin= 8.37D-05 - ErrMax= 8.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-07 BMatP= 7.88D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.788D-01 0.108D+01 - Coeff: -0.788D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.218 Goal= None Shift= 0.000 - RMSDP=6.73D-06 MaxDP=8.64D-05 DE=-3.62D-05 OVMax= 3.86D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446201363022 Delta-E= -0.000006426844 Rises=F Damp=F - DIIS: error= 1.06D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446201363022 IErMin= 1 ErrMin= 1.06D-05 - ErrMax= 1.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-08 BMatP= 2.06D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.217 Goal= None Shift= 0.000 - RMSDP=6.73D-06 MaxDP=8.64D-05 DE=-6.43D-06 OVMax= 8.86D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446201361475 Delta-E= 0.000000001547 Rises=F Damp=F - DIIS: error= 1.87D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -118.446201363022 IErMin= 1 ErrMin= 1.06D-05 - ErrMax= 1.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-08 BMatP= 2.06D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.596D+00 0.404D+00 - Coeff: 0.596D+00 0.404D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.217 Goal= None Shift= 0.000 - RMSDP=7.66D-07 MaxDP=1.56D-05 DE= 1.55D-09 OVMax= 6.51D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446201371609 Delta-E= -0.000000010134 Rises=F Damp=F - DIIS: error= 3.38D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446201371609 IErMin= 3 ErrMin= 3.38D-06 - ErrMax= 3.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-09 BMatP= 2.06D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.557D-01 0.162D+00 0.783D+00 - Coeff: 0.557D-01 0.162D+00 0.783D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.217 Goal= None Shift= 0.000 - RMSDP=2.21D-07 MaxDP=3.40D-06 DE=-1.01D-08 OVMax= 1.20D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446201372012 Delta-E= -0.000000000403 Rises=F Damp=F - DIIS: error= 4.65D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446201372012 IErMin= 4 ErrMin= 4.65D-07 - ErrMax= 4.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-10 BMatP= 1.49D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.290D-01 0.235D-01 0.284D+00 0.722D+00 - Coeff: -0.290D-01 0.235D-01 0.284D+00 0.722D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.217 Goal= None Shift= 0.000 - RMSDP=5.17D-08 MaxDP=1.17D-06 DE=-4.03D-10 OVMax= 1.98D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446201372040 Delta-E= -0.000000000027 Rises=F Damp=F - DIIS: error= 1.77D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446201372040 IErMin= 5 ErrMin= 1.77D-07 - ErrMax= 1.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-11 BMatP= 1.09D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.184D-01-0.126D-02 0.765D-01 0.350D+00 0.593D+00 - Coeff: -0.184D-01-0.126D-02 0.765D-01 0.350D+00 0.593D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.217 Goal= None Shift= 0.000 - RMSDP=1.49D-08 MaxDP=3.22D-07 DE=-2.72D-11 OVMax= 5.65D-07 - - Cycle 8 Pass 1 IDiag 1: - E= -118.446201372043 Delta-E= -0.000000000003 Rises=F Damp=F - DIIS: error= 2.25D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.446201372043 IErMin= 6 ErrMin= 2.25D-08 - ErrMax= 2.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-13 BMatP= 1.57D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.364D-02-0.109D-02 0.827D-02 0.648D-01 0.160D+00 0.772D+00 - Coeff: -0.364D-02-0.109D-02 0.827D-02 0.648D-01 0.160D+00 0.772D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.217 Goal= None Shift= 0.000 - RMSDP=2.36D-09 MaxDP=3.89D-08 DE=-3.44D-12 OVMax= 7.62D-08 - - SCF Done: E(UB3LYP) = -118.446201372 A.U. after 8 cycles - NFock= 8 Conv=0.24D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178476476345D+02 PE=-4.192904581184D+02 EE= 1.102613755738D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:03:05 2021, MaxMem= 3355443200 cpu: 40.3 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:03:05 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:03:05 2021, MaxMem= 3355443200 cpu: 3.6 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:03:05 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:03:06 2021, MaxMem= 3355443200 cpu: 13.6 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.28687740D-01-7.58338537D-02-1.69693594D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000024901 0.000011445 -0.000068244 - 2 6 0.000007182 -0.000020959 0.000086367 - 3 6 -0.000042962 0.000001732 0.000008587 - 4 1 -0.000034694 0.000047963 0.000017796 - 5 1 0.000054934 -0.000012002 0.000050209 - 6 1 -0.000042862 -0.000049644 -0.000002936 - 7 1 -0.000061825 0.000013051 -0.000066103 - 8 1 0.000001411 0.000003462 -0.000000982 - 9 1 0.000071346 -0.000016079 0.000071802 - 10 1 0.000022569 0.000021031 -0.000096497 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000096497 RMS 0.000044060 - Leave Link 716 at Sat Jun 26 11:03:07 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000102592 RMS 0.000036090 - Search for a saddle point. - Step number 17 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 2 3 4 5 6 - 7 8 9 10 11 - 12 13 14 15 16 - 17 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00011 0.00000 0.00001 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14291 - Eigenvalues --- 0.17528 0.30849 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33423 0.33592 0.34111 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 R9 D9 D7 D8 - 1 -0.96658 -0.23490 0.05830 0.05817 0.05815 - D1 D5 D3 D2 D6 - 1 0.00815 0.00812 0.00787 0.00772 0.00769 - RFO step: Lambda0=1.750791075D-06 Lambda=-4.51593476D-07. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.270 - Iteration 1 RMS(Cart)= 0.04140978 RMS(Int)= 0.00122766 - Iteration 2 RMS(Cart)= 0.00197508 RMS(Int)= 0.00000188 - Iteration 3 RMS(Cart)= 0.00000348 RMS(Int)= 0.00000000 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 1.08D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83535 0.00001 0.00000 0.00001 0.00001 2.83536 - R2 2.07083 -0.00006 0.00000 -0.00002 -0.00002 2.07080 - R3 2.06483 -0.00008 0.00000 -0.00002 -0.00002 2.06482 - R4 2.07080 -0.00006 0.00000 -0.00002 -0.00002 2.07078 - R5 2.51223 -0.00005 0.00000 -0.00002 -0.00002 2.51222 - R6 2.05791 -0.00009 0.00000 -0.00002 -0.00002 2.05789 - R7 2.05289 -0.00010 0.00000 -0.00003 -0.00003 2.05286 - R8 2.04906 -0.00010 0.00000 -0.00002 -0.00002 2.04904 - R9 8.68672 0.00000 0.00000 -0.02460 -0.02460 8.66212 - A1 1.93821 0.00000 0.00000 0.00002 0.00002 1.93823 - A2 1.94700 -0.00000 0.00000 0.00001 0.00001 1.94701 - A3 1.93832 0.00000 0.00000 -0.00003 -0.00003 1.93829 - A4 1.88835 -0.00000 0.00000 -0.00001 -0.00001 1.88834 - A5 1.86039 -0.00000 0.00000 0.00001 0.00001 1.86040 - A6 1.88840 0.00000 0.00000 -0.00000 -0.00000 1.88840 - A7 2.18699 -0.00000 0.00000 0.00002 0.00002 2.18701 - A8 2.02317 -0.00000 0.00000 -0.00002 -0.00002 2.02315 - A9 2.07302 0.00000 0.00000 0.00001 0.00001 2.07303 - A10 2.12214 0.00000 0.00000 0.00002 0.00002 2.12215 - A11 2.12338 0.00001 0.00000 0.00000 0.00000 2.12338 - A12 2.03767 -0.00001 0.00000 -0.00002 -0.00002 2.03765 - A13 2.57334 0.00001 0.00000 -0.04185 -0.04185 2.53149 - D1 -2.10709 -0.00000 0.00000 -0.00011 -0.00011 -2.10720 - D2 1.03439 -0.00000 0.00000 -0.00007 -0.00007 1.03432 - D3 0.00095 -0.00000 0.00000 -0.00009 -0.00009 0.00085 - D4 -3.14076 -0.00000 0.00000 -0.00006 -0.00006 -3.14082 - D5 2.10912 -0.00000 0.00000 -0.00011 -0.00011 2.10901 - D6 -1.03258 -0.00000 0.00000 -0.00007 -0.00007 -1.03265 - D7 -2.26620 0.00000 0.00000 -0.06907 -0.06907 -2.33527 - D8 1.90360 -0.00000 0.00000 -0.06908 -0.06908 1.83452 - D9 -0.12381 -0.00000 0.00000 -0.06907 -0.06907 -0.19288 - D10 -0.00009 0.00000 0.00000 0.00004 0.00004 -0.00005 - D11 3.14151 -0.00000 0.00000 0.00002 0.00002 3.14153 - D12 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 - D13 0.00003 -0.00000 0.00000 -0.00002 -0.00002 0.00001 - Item Value Threshold Converged? - Maximum Force 0.000103 0.000015 NO - RMS Force 0.000036 0.000010 NO - Maximum Displacement 0.107994 0.000060 NO - RMS Displacement 0.042305 0.000040 NO - Predicted change in Energy= 3.026837D-07 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:03:07 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.310610 -0.349025 -0.296634 - 2 6 0 -0.213079 -0.706451 1.063226 - 3 6 0 -1.497787 -0.809903 1.389028 - 4 1 0 0.950793 -1.144891 -0.693609 - 5 1 0 -0.501489 -0.178012 -1.007368 - 6 1 0 0.926135 0.556661 -0.255931 - 7 1 0 0.538537 -0.891754 1.829144 - 8 1 0 1.783704 4.607667 -2.221921 - 9 1 0 -2.285258 -0.635017 0.661420 - 10 1 0 -1.810871 -1.072795 2.393311 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500408 0.000000 - 3 C 2.514790 1.329407 0.000000 - 4 H 1.095822 2.152510 3.231894 0.000000 - 5 H 1.092654 2.156337 2.671069 1.772688 0.000000 - 6 H 1.095808 2.152542 3.232458 1.757114 1.772714 - 7 H 2.205774 1.088988 2.084951 2.568719 3.104333 - 8 H 5.517746 6.558901 7.290898 6.010107 5.440585 - 9 H 2.781760 2.111984 1.086328 3.545152 2.485062 - 10 H 3.501476 2.110989 1.084305 4.142592 3.752297 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568205 0.000000 - 8 H 4.583796 6.942996 0.000000 - 9 H 3.546078 3.066482 7.235733 0.000000 - 10 H 4.143044 2.422970 8.154077 1.848279 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 9.72D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.897203 -0.514514 0.284657 - 2 6 0 0.420693 -0.246289 -0.380497 - 3 6 0 1.369335 0.557447 0.090047 - 4 1 0 -1.017987 -1.581547 0.503009 - 5 1 0 -0.993722 0.038594 1.222020 - 6 1 0 -1.731758 -0.232000 -0.366878 - 7 1 0 0.591635 -0.762876 -1.323795 - 8 1 0 -5.754614 1.954427 -0.584486 - 9 1 0 1.247054 1.095034 1.026079 - 10 1 0 2.302439 0.708500 -0.441194 - --------------------------------------------------------------------- - Rotational constants (GHZ): 21.3918804 5.7347792 5.2808820 - Leave Link 202 at Sat Jun 26 11:03:07 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.7390412365 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:03:07 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:03:07 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:03:07 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.999442 0.033341 0.001811 0.000251 Ang= 3.83 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462671012575 - Leave Link 401 at Sat Jun 26 11:03:07 2021, MaxMem= 3355443200 cpu: 2.8 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.445678852410 - DIIS: error= 1.91D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.445678852410 IErMin= 1 ErrMin= 1.91D-03 - ErrMax= 1.91D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-03 BMatP= 1.03D-03 - IDIUse=3 WtCom= 9.81D-01 WtEn= 1.91D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - GapD= 0.618 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=1.74D-04 MaxDP=1.38D-03 OVMax= 1.21D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446191281245 Delta-E= -0.000512428835 Rises=F Damp=F - DIIS: error= 2.99D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446191281245 IErMin= 2 ErrMin= 2.99D-04 - ErrMax= 2.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-05 BMatP= 1.03D-03 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.99D-03 - Coeff-Com: -0.851D-01 0.109D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.848D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.217 Goal= None Shift= 0.000 - RMSDP=3.13D-05 MaxDP=2.74D-04 DE=-5.12D-04 OVMax= 2.24D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -118.446199728968 Delta-E= -0.000008447723 Rises=F Damp=F - DIIS: error= 4.03D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446199728968 IErMin= 3 ErrMin= 4.03D-05 - ErrMax= 4.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-07 BMatP= 1.02D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.254D-02-0.993D-02 0.101D+01 - Coeff: -0.254D-02-0.993D-02 0.101D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.217 Goal= None Shift= 0.000 - RMSDP=4.14D-06 MaxDP=4.95D-05 DE=-8.45D-06 OVMax= 2.48D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 4 Pass 1 IDiag 1: - E= -118.446200387387 Delta-E= -0.000000658419 Rises=F Damp=F - DIIS: error= 2.76D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446200387387 IErMin= 1 ErrMin= 2.76D-05 - ErrMax= 2.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-07 BMatP= 1.38D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.217 Goal= None Shift= 0.000 - RMSDP=4.14D-06 MaxDP=4.95D-05 DE=-6.58D-07 OVMax= 2.64D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446200317544 Delta-E= 0.000000069843 Rises=F Damp=F - DIIS: error= 5.48D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -118.446200387387 IErMin= 1 ErrMin= 2.76D-05 - ErrMax= 5.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-07 BMatP= 1.38D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.637D+00 0.363D+00 - Coeff: 0.637D+00 0.363D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.217 Goal= None Shift= 0.000 - RMSDP=2.20D-06 MaxDP=4.94D-05 DE= 6.98D-08 OVMax= 1.83D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446200423031 Delta-E= -0.000000105488 Rises=F Damp=F - DIIS: error= 4.32D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446200423031 IErMin= 3 ErrMin= 4.32D-06 - ErrMax= 4.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-09 BMatP= 1.38D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.261D+00 0.168D+00 0.571D+00 - Coeff: 0.261D+00 0.168D+00 0.571D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.217 Goal= None Shift= 0.000 - RMSDP=2.59D-07 MaxDP=6.36D-06 DE=-1.05D-07 OVMax= 1.49D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446200423920 Delta-E= -0.000000000888 Rises=F Damp=F - DIIS: error= 8.62D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446200423920 IErMin= 4 ErrMin= 8.62D-07 - ErrMax= 8.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-10 BMatP= 3.47D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.500D-01 0.359D-01 0.223D+00 0.691D+00 - Coeff: 0.500D-01 0.359D-01 0.223D+00 0.691D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.217 Goal= None Shift= 0.000 - RMSDP=6.27D-08 MaxDP=1.47D-06 DE=-8.88D-10 OVMax= 2.42D-06 - - Cycle 8 Pass 1 IDiag 1: - E= -118.446200423965 Delta-E= -0.000000000045 Rises=F Damp=F - DIIS: error= 1.79D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446200423965 IErMin= 5 ErrMin= 1.79D-07 - ErrMax= 1.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-11 BMatP= 1.72D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.124D-01-0.677D-02 0.112D-01 0.218D+00 0.790D+00 - Coeff: -0.124D-01-0.677D-02 0.112D-01 0.218D+00 0.790D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.217 Goal= None Shift= 0.000 - RMSDP=2.14D-08 MaxDP=2.55D-07 DE=-4.53D-11 OVMax= 6.77D-07 - - Cycle 9 Pass 1 IDiag 1: - E= -118.446200423968 Delta-E= -0.000000000004 Rises=F Damp=F - DIIS: error= 3.00D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.446200423968 IErMin= 6 ErrMin= 3.00D-08 - ErrMax= 3.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-13 BMatP= 1.01D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.590D-02-0.353D-02-0.395D-02 0.496D-01 0.259D+00 0.705D+00 - Coeff: -0.590D-02-0.353D-02-0.395D-02 0.496D-01 0.259D+00 0.705D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.217 Goal= None Shift= 0.000 - RMSDP=2.98D-09 MaxDP=6.23D-08 DE=-3.52D-12 OVMax= 1.05D-07 - - SCF Done: E(UB3LYP) = -118.446200424 A.U. after 9 cycles - NFock= 9 Conv=0.30D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178477485382D+02 PE=-4.192981210848D+02 EE= 1.102651308861D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:03:12 2021, MaxMem= 3355443200 cpu: 41.0 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:03:12 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:03:12 2021, MaxMem= 3355443200 cpu: 3.5 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:03:12 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:03:14 2021, MaxMem= 3355443200 cpu: 12.8 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.29163092D-01-7.57973531D-02-1.32995944D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000019512 0.000012335 -0.000055774 - 2 6 0.000013450 -0.000021159 0.000071039 - 3 6 -0.000047340 0.000000204 0.000010328 - 4 1 -0.000030730 0.000040929 0.000018055 - 5 1 0.000050408 -0.000011958 0.000043679 - 6 1 -0.000037663 -0.000044803 -0.000006104 - 7 1 -0.000057584 0.000012723 -0.000059115 - 8 1 0.000001498 0.000003801 -0.000001145 - 9 1 0.000066626 -0.000014602 0.000067967 - 10 1 0.000021821 0.000022531 -0.000088930 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000088930 RMS 0.000039925 - Leave Link 716 at Sat Jun 26 11:03:14 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000096317 RMS 0.000032814 - Search for a saddle point. - Step number 18 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 4 5 6 7 8 - 9 10 11 12 13 - 14 15 16 17 18 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00011 -0.00000 0.00003 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14291 - Eigenvalues --- 0.17528 0.30849 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34113 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 R9 D8 D7 D9 - 1 -0.99182 -0.08272 -0.05578 -0.05565 -0.05563 - D1 D5 D2 D3 D6 - 1 0.00517 0.00503 0.00500 0.00499 0.00486 - Eigenvalue 2 is -4.79D-06 should be greater than 0.000000 Eigenvector: - R9 D9 D8 D7 A13 - 1 0.94150 -0.19271 -0.19265 -0.19246 -0.04623 - D5 D1 D3 D6 D2 - 1 -0.00546 -0.00528 -0.00509 -0.00497 -0.00479 - RFO step: Lambda0=4.105898580D-07 Lambda=-6.90713439D-06. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.030 - Iteration 1 RMS(Cart)= 0.00986302 RMS(Int)= 0.00002777 - Iteration 2 RMS(Cart)= 0.00004488 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 3.45D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83536 0.00000 0.00000 -0.00000 -0.00000 2.83536 - R2 2.07080 -0.00005 0.00000 -0.00002 -0.00002 2.07079 - R3 2.06482 -0.00007 0.00000 -0.00002 -0.00002 2.06480 - R4 2.07078 -0.00005 0.00000 -0.00001 -0.00001 2.07077 - R5 2.51222 -0.00004 0.00000 -0.00000 -0.00000 2.51221 - R6 2.05789 -0.00008 0.00000 -0.00002 -0.00002 2.05787 - R7 2.05286 -0.00010 0.00000 -0.00003 -0.00003 2.05283 - R8 2.04904 -0.00009 0.00000 -0.00003 -0.00003 2.04901 - R9 8.66212 0.00000 0.00000 0.04979 0.04979 8.71191 - A1 1.93823 0.00000 0.00000 0.00001 0.00001 1.93824 - A2 1.94701 -0.00000 0.00000 -0.00000 -0.00000 1.94701 - A3 1.93829 0.00000 0.00000 -0.00001 -0.00001 1.93828 - A4 1.88834 -0.00000 0.00000 0.00000 0.00000 1.88834 - A5 1.86040 -0.00000 0.00000 0.00001 0.00001 1.86041 - A6 1.88840 -0.00000 0.00000 -0.00001 -0.00001 1.88838 - A7 2.18701 -0.00000 0.00000 -0.00000 -0.00000 2.18701 - A8 2.02315 0.00000 0.00000 0.00000 0.00000 2.02315 - A9 2.07303 0.00000 0.00000 -0.00000 -0.00000 2.07303 - A10 2.12215 0.00000 0.00000 0.00000 0.00000 2.12216 - A11 2.12338 0.00000 0.00000 0.00000 0.00000 2.12338 - A12 2.03765 -0.00001 0.00000 -0.00000 -0.00000 2.03765 - A13 2.53149 0.00001 0.00000 -0.00427 -0.00427 2.52722 - D1 -2.10720 -0.00000 0.00000 -0.00030 -0.00030 -2.10750 - D2 1.03432 -0.00000 0.00000 -0.00027 -0.00027 1.03405 - D3 0.00085 -0.00000 0.00000 -0.00029 -0.00029 0.00056 - D4 -3.14082 -0.00000 0.00000 -0.00026 -0.00026 -3.14108 - D5 2.10901 -0.00001 0.00000 -0.00031 -0.00031 2.10870 - D6 -1.03265 -0.00000 0.00000 -0.00028 -0.00028 -1.03294 - D7 -2.33527 0.00000 0.00000 -0.00999 -0.00999 -2.34526 - D8 1.83452 -0.00000 0.00000 -0.01000 -0.01000 1.82452 - D9 -0.19288 0.00000 0.00000 -0.01000 -0.01000 -0.20289 - D10 -0.00005 -0.00000 0.00000 0.00002 0.00002 -0.00003 - D11 3.14153 -0.00000 0.00000 0.00002 0.00002 3.14155 - D12 -3.14157 -0.00000 0.00000 -0.00001 -0.00001 -3.14158 - D13 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 - Item Value Threshold Converged? - Maximum Force 0.000096 0.000015 NO - RMS Force 0.000033 0.000010 NO - Maximum Displacement 0.034543 0.000060 NO - RMS Displacement 0.009878 0.000040 NO - Predicted change in Energy=-1.990860D-07 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:03:14 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.309830 -0.347894 -0.293554 - 2 6 0 -0.214331 -0.710277 1.064812 - 3 6 0 -1.499160 -0.814339 1.389936 - 4 1 0 0.949945 -1.142404 -0.693320 - 5 1 0 -0.502023 -0.174037 -1.003867 - 6 1 0 0.925532 0.557497 -0.249285 - 7 1 0 0.537016 -0.898865 1.830175 - 8 1 0 1.793455 4.623992 -2.240200 - 9 1 0 -2.286375 -0.636292 0.662841 - 10 1 0 -1.812591 -1.080904 2.393127 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500408 0.000000 - 3 C 2.514787 1.329406 0.000000 - 4 H 1.095813 2.152510 3.231980 0.000000 - 5 H 1.092646 2.156329 2.671060 1.772677 0.000000 - 6 H 1.095802 2.152532 3.232354 1.757108 1.772695 - 7 H 2.205767 1.088975 2.084938 2.568628 3.104315 - 8 H 5.541681 6.588531 7.320837 6.029567 5.460661 - 9 H 2.781752 2.111971 1.086313 3.545291 2.485057 - 10 H 3.501461 2.110976 1.084292 4.142649 3.752275 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568286 0.000000 - 8 H 4.610142 6.974851 0.000000 - 9 H 3.545906 3.066456 7.262455 0.000000 - 10 H 4.142949 2.422954 8.186400 1.848254 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 9.84D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.896066 -0.512566 0.286161 - 2 6 0 0.423090 -0.249091 -0.378396 - 3 6 0 1.370042 0.559499 0.087203 - 4 1 0 -1.016624 -1.577782 0.513291 - 5 1 0 -0.994982 0.048406 1.218577 - 6 1 0 -1.729385 -0.236142 -0.369545 - 7 1 0 0.596526 -0.773735 -1.316765 - 8 1 0 -5.787383 1.940398 -0.590312 - 9 1 0 1.245267 1.105123 1.018225 - 10 1 0 2.304184 0.706679 -0.443275 - --------------------------------------------------------------------- - Rotational constants (GHZ): 21.4277407 5.7116797 5.2592951 - Leave Link 202 at Sat Jun 26 11:03:14 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.7306950034 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:03:14 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:03:14 2021, MaxMem= 3355443200 cpu: 1.2 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:03:14 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.999995 0.003140 -0.000077 -0.001008 Ang= 0.38 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462677182349 - Leave Link 401 at Sat Jun 26 11:03:15 2021, MaxMem= 3355443200 cpu: 2.7 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446193740136 - DIIS: error= 2.32D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446193740136 IErMin= 1 ErrMin= 2.32D-04 - ErrMax= 2.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-05 BMatP= 1.45D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.32D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=2.09D-05 MaxDP=1.66D-04 OVMax= 1.45D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446200994983 Delta-E= -0.000007254847 Rises=F Damp=F - DIIS: error= 3.61D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446200994983 IErMin= 2 ErrMin= 3.61D-05 - ErrMax= 3.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-07 BMatP= 1.45D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.853D-01 0.109D+01 - Coeff: -0.853D-01 0.109D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.218 Goal= None Shift= 0.000 - RMSDP=3.74D-06 MaxDP=3.33D-05 DE=-7.25D-06 OVMax= 2.70D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446200623526 Delta-E= 0.000000371458 Rises=F Damp=F - DIIS: error= 4.73D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446200623526 IErMin= 1 ErrMin= 4.73D-06 - ErrMax= 4.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-09 BMatP= 3.32D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.217 Goal= None Shift= 0.000 - RMSDP=3.74D-06 MaxDP=3.33D-05 DE= 3.71D-07 OVMax= 2.81D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446200624752 Delta-E= -0.000000001226 Rises=F Damp=F - DIIS: error= 3.65D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446200624752 IErMin= 2 ErrMin= 3.65D-06 - ErrMax= 3.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-09 BMatP= 3.32D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.388D+00 0.612D+00 - Coeff: 0.388D+00 0.612D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.217 Goal= None Shift= 0.000 - RMSDP=2.34D-07 MaxDP=5.16D-06 DE=-1.23D-09 OVMax= 1.94D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446200624987 Delta-E= -0.000000000235 Rises=F Damp=F - DIIS: error= 2.77D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446200624987 IErMin= 3 ErrMin= 2.77D-06 - ErrMax= 2.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.85D-10 BMatP= 1.74D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.267D-01 0.410D+00 0.563D+00 - Coeff: 0.267D-01 0.410D+00 0.563D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.217 Goal= None Shift= 0.000 - RMSDP=1.17D-07 MaxDP=2.00D-06 DE=-2.35D-10 OVMax= 9.32D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446200625210 Delta-E= -0.000000000223 Rises=F Damp=F - DIIS: error= 3.08D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446200625210 IErMin= 4 ErrMin= 3.08D-07 - ErrMax= 3.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-11 BMatP= 8.85D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.226D-01 0.114D+00 0.236D+00 0.672D+00 - Coeff: -0.226D-01 0.114D+00 0.236D+00 0.672D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.217 Goal= None Shift= 0.000 - RMSDP=2.53D-08 MaxDP=4.21D-07 DE=-2.23D-10 OVMax= 1.21D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446200625217 Delta-E= -0.000000000007 Rises=F Damp=F - DIIS: error= 9.17D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446200625217 IErMin= 5 ErrMin= 9.17D-08 - ErrMax= 9.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-12 BMatP= 2.91D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.110D-01 0.265D-01 0.696D-01 0.290D+00 0.625D+00 - Coeff: -0.110D-01 0.265D-01 0.696D-01 0.290D+00 0.625D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.217 Goal= None Shift= 0.000 - RMSDP=6.31D-09 MaxDP=1.28D-07 DE=-6.82D-12 OVMax= 2.28D-07 - - SCF Done: E(UB3LYP) = -118.446200625 A.U. after 7 cycles - NFock= 7 Conv=0.63D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178478414594D+02 PE=-4.192814970312D+02 EE= 1.102567599433D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:03:18 2021, MaxMem= 3355443200 cpu: 33.6 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:03:18 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:03:19 2021, MaxMem= 3355443200 cpu: 3.5 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:03:19 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:03:20 2021, MaxMem= 3355443200 cpu: 13.0 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.29043259D-01-7.60224973D-02-1.29224653D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000017687 0.000012200 -0.000051823 - 2 6 0.000009865 -0.000019720 0.000065832 - 3 6 -0.000040314 -0.000000254 0.000008904 - 4 1 -0.000028422 0.000037349 0.000016575 - 5 1 0.000045839 -0.000010882 0.000040472 - 6 1 -0.000033501 -0.000041813 -0.000006063 - 7 1 -0.000051818 0.000012005 -0.000053521 - 8 1 0.000001413 0.000003581 -0.000001073 - 9 1 0.000059685 -0.000013230 0.000060964 - 10 1 0.000019566 0.000020764 -0.000080268 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000080268 RMS 0.000036210 - Leave Link 716 at Sat Jun 26 11:03:20 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000086317 RMS 0.000029793 - Search for a saddle point. - Step number 19 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 5 6 7 8 9 - 10 11 12 13 14 - 15 16 17 18 19 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00012 0.00001 0.00004 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14291 - Eigenvalues --- 0.17528 0.30849 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34114 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 -0.98542 -0.09534 -0.09520 -0.09517 0.04029 - D1 D2 D3 D5 D4 - 1 0.00444 0.00433 0.00428 0.00424 0.00417 - RFO step: Lambda0=2.155646149D-07 Lambda=-2.29577080D-06. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.095 - Iteration 1 RMS(Cart)= 0.00802796 RMS(Int)= 0.00000343 - Iteration 2 RMS(Cart)= 0.00000569 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 3.59D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83536 0.00000 0.00000 0.00000 0.00000 2.83537 - R2 2.07079 -0.00005 0.00000 -0.00001 -0.00001 2.07077 - R3 2.06480 -0.00006 0.00000 -0.00002 -0.00002 2.06478 - R4 2.07077 -0.00005 0.00000 -0.00001 -0.00001 2.07075 - R5 2.51221 -0.00004 0.00000 -0.00001 -0.00001 2.51221 - R6 2.05787 -0.00008 0.00000 -0.00002 -0.00002 2.05785 - R7 2.05283 -0.00009 0.00000 -0.00002 -0.00002 2.05281 - R8 2.04901 -0.00008 0.00000 -0.00002 -0.00002 2.04899 - R9 8.71191 0.00000 0.00000 0.04998 0.04998 8.76188 - A1 1.93824 0.00000 0.00000 0.00000 0.00000 1.93824 - A2 1.94701 -0.00000 0.00000 -0.00001 -0.00001 1.94700 - A3 1.93828 0.00000 0.00000 0.00000 0.00000 1.93828 - A4 1.88834 -0.00000 0.00000 0.00000 0.00000 1.88835 - A5 1.86041 -0.00000 0.00000 0.00000 0.00000 1.86041 - A6 1.88838 -0.00000 0.00000 -0.00000 -0.00000 1.88838 - A7 2.18701 -0.00000 0.00000 -0.00001 -0.00001 2.18700 - A8 2.02315 0.00000 0.00000 0.00001 0.00001 2.02316 - A9 2.07303 0.00000 0.00000 0.00001 0.00001 2.07303 - A10 2.12216 0.00000 0.00000 -0.00000 -0.00000 2.12215 - A11 2.12338 0.00000 0.00000 0.00001 0.00001 2.12338 - A12 2.03765 -0.00001 0.00000 -0.00000 -0.00000 2.03765 - A13 2.52722 0.00000 0.00000 -0.00147 -0.00147 2.52575 - D1 -2.10750 -0.00000 0.00000 -0.00006 -0.00006 -2.10755 - D2 1.03405 -0.00000 0.00000 -0.00005 -0.00005 1.03400 - D3 0.00056 -0.00000 0.00000 -0.00006 -0.00006 0.00050 - D4 -3.14108 -0.00000 0.00000 -0.00005 -0.00005 -3.14113 - D5 2.10870 -0.00000 0.00000 -0.00007 -0.00007 2.10863 - D6 -1.03294 -0.00000 0.00000 -0.00006 -0.00006 -1.03300 - D7 -2.34526 0.00000 0.00000 -0.00179 -0.00179 -2.34705 - D8 1.82452 -0.00000 0.00000 -0.00180 -0.00180 1.82271 - D9 -0.20289 0.00000 0.00000 -0.00181 -0.00181 -0.20470 - D10 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 - D11 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 - D12 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 - D13 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 - Item Value Threshold Converged? - Maximum Force 0.000086 0.000015 NO - RMS Force 0.000030 0.000010 NO - Maximum Displacement 0.035942 0.000060 NO - RMS Displacement 0.008029 0.000040 NO - Predicted change in Energy=-1.908177D-07 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:03:20 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.309367 -0.349702 -0.291874 - 2 6 0 -0.215266 -0.713045 1.066056 - 3 6 0 -1.500223 -0.816411 1.390886 - 4 1 0 0.948948 -1.144282 -0.692335 - 5 1 0 -0.502252 -0.174541 -1.002119 - 6 1 0 0.925724 0.555186 -0.246618 - 7 1 0 0.535815 -0.902997 1.831328 - 8 1 0 1.800379 4.643012 -2.252266 - 9 1 0 -2.287179 -0.637006 0.663859 - 10 1 0 -1.814017 -1.083736 2.393749 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500411 0.000000 - 3 C 2.514779 1.329403 0.000000 - 4 H 1.095806 2.152510 3.231987 0.000000 - 5 H 1.092637 2.156315 2.671032 1.772666 0.000000 - 6 H 1.095795 2.152530 3.232324 1.757099 1.772681 - 7 H 2.205765 1.088965 2.084931 2.568612 3.104295 - 8 H 5.567175 6.615243 7.346552 6.054015 5.483957 - 9 H 2.781730 2.111958 1.086303 3.545294 2.485019 - 10 H 3.501448 2.110968 1.084281 4.142651 3.752237 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568304 0.000000 - 8 H 4.636589 7.002362 0.000000 - 9 H 3.545848 3.066436 7.286323 0.000000 - 10 H 4.142921 2.422952 8.212488 1.848234 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 2.92D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.894095 -0.514533 0.286121 - 2 6 0 0.424783 -0.249049 -0.378192 - 3 6 0 1.369808 0.562106 0.086855 - 4 1 0 -1.012516 -1.579731 0.514420 - 5 1 0 -0.994562 0.047295 1.217846 - 6 1 0 -1.727716 -0.240600 -0.370235 - 7 1 0 0.599732 -0.774428 -1.315856 - 8 1 0 -5.815237 1.937110 -0.588666 - 9 1 0 1.243467 1.108557 1.017168 - 10 1 0 2.303855 0.710651 -0.443386 - --------------------------------------------------------------------- - Rotational constants (GHZ): 21.3758722 5.6946991 5.2407806 - Leave Link 202 at Sat Jun 26 11:03:20 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.7227109457 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:03:20 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:03:21 2021, MaxMem= 3355443200 cpu: 1.2 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:03:21 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999999 0.000093 -0.000171 -0.000993 Ang= 0.12 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462681945994 - Leave Link 401 at Sat Jun 26 11:03:21 2021, MaxMem= 3355443200 cpu: 2.9 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446200456537 - DIIS: error= 6.14D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446200456537 IErMin= 1 ErrMin= 6.14D-05 - ErrMax= 6.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-06 BMatP= 1.93D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=7.66D-06 MaxDP=7.81D-05 OVMax= 4.66D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 2 Pass 1 IDiag 1: - E= -118.446200811907 Delta-E= -0.000000355370 Rises=F Damp=F - DIIS: error= 9.95D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446200811907 IErMin= 1 ErrMin= 9.95D-06 - ErrMax= 9.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-08 BMatP= 1.96D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.218 Goal= None Shift= 0.000 - RMSDP=7.66D-06 MaxDP=7.81D-05 DE=-3.55D-07 OVMax= 8.11D-05 - - Cycle 3 Pass 1 IDiag 1: - E= -118.446200827114 Delta-E= -0.000000015208 Rises=F Damp=F - DIIS: error= 1.83D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446200827114 IErMin= 2 ErrMin= 1.83D-06 - ErrMax= 1.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-10 BMatP= 1.96D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.819D-01 0.108D+01 - Coeff: -0.819D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.218 Goal= None Shift= 0.000 - RMSDP=3.05D-07 MaxDP=5.16D-06 DE=-1.52D-08 OVMax= 1.80D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446200827173 Delta-E= -0.000000000059 Rises=F Damp=F - DIIS: error= 3.71D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446200827173 IErMin= 2 ErrMin= 1.83D-06 - ErrMax= 3.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-09 BMatP= 8.11D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.860D-01 0.686D+00 0.400D+00 - Coeff: -0.860D-01 0.686D+00 0.400D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.218 Goal= None Shift= 0.000 - RMSDP=1.43D-07 MaxDP=3.37D-06 DE=-5.86D-11 OVMax= 1.25D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446200827591 Delta-E= -0.000000000418 Rises=F Damp=F - DIIS: error= 4.20D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446200827591 IErMin= 4 ErrMin= 4.20D-07 - ErrMax= 4.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-11 BMatP= 8.11D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.310D-01 0.212D+00 0.172D+00 0.647D+00 - Coeff: -0.310D-01 0.212D+00 0.172D+00 0.647D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.218 Goal= None Shift= 0.000 - RMSDP=2.73D-08 MaxDP=6.17D-07 DE=-4.18D-10 OVMax= 1.58D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446200827598 Delta-E= -0.000000000008 Rises=F Damp=F - DIIS: error= 1.27D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446200827598 IErMin= 5 ErrMin= 1.27D-07 - ErrMax= 1.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-12 BMatP= 3.20D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.202D-02-0.113D-03 0.231D-01 0.308D+00 0.671D+00 - Coeff: -0.202D-02-0.113D-03 0.231D-01 0.308D+00 0.671D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.218 Goal= None Shift= 0.000 - RMSDP=9.68D-09 MaxDP=1.72D-07 DE=-7.62D-12 OVMax= 3.34D-07 - - SCF Done: E(UB3LYP) = -118.446200828 A.U. after 6 cycles - NFock= 6 Conv=0.97D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178479252523D+02 PE=-4.192655715160D+02 EE= 1.102487344904D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:03:25 2021, MaxMem= 3355443200 cpu: 31.8 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:03:25 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:03:25 2021, MaxMem= 3355443200 cpu: 3.6 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:03:25 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:03:27 2021, MaxMem= 3355443200 cpu: 12.8 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.28837719D-01-7.63253178D-02-1.28841814D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000016108 0.000010972 -0.000046414 - 2 6 0.000008906 -0.000017882 0.000059614 - 3 6 -0.000037122 -0.000000128 0.000008054 - 4 1 -0.000025926 0.000033989 0.000015095 - 5 1 0.000041988 -0.000009894 0.000036171 - 6 1 -0.000030588 -0.000038203 -0.000005588 - 7 1 -0.000047223 0.000010937 -0.000048904 - 8 1 0.000001334 0.000003384 -0.000001006 - 9 1 0.000054561 -0.000012182 0.000056158 - 10 1 0.000017961 0.000019008 -0.000073180 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000073180 RMS 0.000032992 - Leave Link 716 at Sat Jun 26 11:03:27 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000079195 RMS 0.000027179 - Search for a saddle point. - Step number 20 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 6 7 8 9 10 - 11 12 13 14 15 - 16 17 18 19 20 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00012 0.00000 0.00004 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14291 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34114 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 -0.98744 -0.08817 -0.08801 -0.08799 0.04023 - D1 D2 D3 D4 D5 - 1 0.00377 0.00371 0.00363 0.00357 0.00356 - RFO step: Lambda0=1.749141748D-07 Lambda=-2.34793756D-06. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.086 - Iteration 1 RMS(Cart)= 0.00779781 RMS(Int)= 0.00000143 - Iteration 2 RMS(Cart)= 0.00000269 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 3.69D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83537 0.00000 0.00000 0.00000 0.00000 2.83537 - R2 2.07077 -0.00005 0.00000 -0.00001 -0.00001 2.07076 - R3 2.06478 -0.00006 0.00000 -0.00001 -0.00001 2.06477 - R4 2.07075 -0.00005 0.00000 -0.00001 -0.00001 2.07074 - R5 2.51221 -0.00004 0.00000 -0.00000 -0.00000 2.51220 - R6 2.05785 -0.00007 0.00000 -0.00002 -0.00002 2.05783 - R7 2.05281 -0.00008 0.00000 -0.00002 -0.00002 2.05280 - R8 2.04899 -0.00008 0.00000 -0.00002 -0.00002 2.04898 - R9 8.76188 0.00000 0.00000 0.04998 0.04998 8.81186 - A1 1.93824 0.00000 0.00000 0.00000 0.00000 1.93825 - A2 1.94700 -0.00000 0.00000 -0.00000 -0.00000 1.94700 - A3 1.93828 0.00000 0.00000 -0.00000 -0.00000 1.93828 - A4 1.88835 -0.00000 0.00000 0.00000 0.00000 1.88835 - A5 1.86041 -0.00000 0.00000 0.00000 0.00000 1.86041 - A6 1.88838 -0.00000 0.00000 -0.00000 -0.00000 1.88838 - A7 2.18700 -0.00000 0.00000 -0.00000 -0.00000 2.18699 - A8 2.02316 0.00000 0.00000 0.00000 0.00000 2.02316 - A9 2.07303 0.00000 0.00000 0.00000 0.00000 2.07304 - A10 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 - A11 2.12338 0.00000 0.00000 0.00000 0.00000 2.12339 - A12 2.03765 -0.00001 0.00000 -0.00000 -0.00000 2.03764 - A13 2.52575 0.00000 0.00000 -0.00155 -0.00155 2.52420 - D1 -2.10755 -0.00000 0.00000 -0.00005 -0.00005 -2.10761 - D2 1.03400 -0.00000 0.00000 -0.00005 -0.00005 1.03395 - D3 0.00050 -0.00000 0.00000 -0.00005 -0.00005 0.00045 - D4 -3.14113 -0.00000 0.00000 -0.00005 -0.00005 -3.14117 - D5 2.10863 -0.00000 0.00000 -0.00006 -0.00006 2.10858 - D6 -1.03300 -0.00000 0.00000 -0.00005 -0.00005 -1.03305 - D7 -2.34705 0.00000 0.00000 0.00115 0.00115 -2.34591 - D8 1.82271 -0.00000 0.00000 0.00114 0.00114 1.82385 - D9 -0.20470 0.00000 0.00000 0.00114 0.00114 -0.20356 - D10 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00002 - D11 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 - D12 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 - D13 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 - Item Value Threshold Converged? - Maximum Force 0.000079 0.000015 NO - RMS Force 0.000027 0.000010 NO - Maximum Displacement 0.036903 0.000060 NO - RMS Displacement 0.007797 0.000040 NO - Predicted change in Energy=-1.826990D-07 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:03:27 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.309316 -0.352435 -0.290464 - 2 6 0 -0.216087 -0.715731 1.067183 - 3 6 0 -1.501249 -0.817449 1.391711 - 4 1 0 0.947892 -1.147684 -0.691187 - 5 1 0 -0.501918 -0.175822 -1.000779 - 6 1 0 0.926888 0.551589 -0.244641 - 7 1 0 0.534575 -0.907123 1.832495 - 8 1 0 1.805297 4.662540 -2.262653 - 9 1 0 -2.287804 -0.636569 0.664630 - 10 1 0 -1.815614 -1.084836 2.394370 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500412 0.000000 - 3 C 2.514776 1.329401 0.000000 - 4 H 1.095800 2.152509 3.231998 0.000000 - 5 H 1.092630 2.156309 2.671022 1.772657 0.000000 - 6 H 1.095789 2.152527 3.232299 1.757092 1.772670 - 7 H 2.205760 1.088957 2.084924 2.568593 3.104282 - 8 H 5.592626 6.640753 7.370068 6.079749 5.506843 - 9 H 2.781721 2.111949 1.086294 3.545308 2.485008 - 10 H 3.501439 2.110960 1.084272 4.142654 3.752219 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568316 0.000000 - 8 H 4.663035 7.028949 0.000000 - 9 H 3.545806 3.066420 7.307737 0.000000 - 10 H 4.142895 2.422947 8.235969 1.848218 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 3.02D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.891912 -0.517655 0.285647 - 2 6 0 0.426441 -0.248565 -0.378260 - 3 6 0 1.369080 0.565200 0.087061 - 4 1 0 -1.007500 -1.583170 0.513894 - 5 1 0 -0.994190 0.043881 1.217343 - 6 1 0 -1.726072 -0.245983 -0.370954 - 7 1 0 0.603127 -0.773481 -1.315849 - 8 1 0 -5.840841 1.937253 -0.585554 - 9 1 0 1.240944 1.111321 1.017312 - 10 1 0 2.302875 0.716303 -0.442883 - --------------------------------------------------------------------- - Rotational constants (GHZ): 21.2929174 5.6807962 5.2232861 - Leave Link 202 at Sat Jun 26 11:03:27 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.7149853460 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:03:27 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:03:27 2021, MaxMem= 3355443200 cpu: 1.2 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:03:27 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 0.999999 -0.000512 -0.000150 -0.000999 Ang= -0.13 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462685553248 - Leave Link 401 at Sat Jun 26 11:03:28 2021, MaxMem= 3355443200 cpu: 2.7 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446200078684 - DIIS: error= 1.01D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446200078684 IErMin= 1 ErrMin= 1.01D-04 - ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-06 BMatP= 3.03D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=9.44D-06 MaxDP=1.31D-04 OVMax= 4.60D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 2 Pass 1 IDiag 1: - E= -118.446200997283 Delta-E= -0.000000918599 Rises=F Damp=F - DIIS: error= 1.57D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446200997283 IErMin= 1 ErrMin= 1.57D-05 - ErrMax= 1.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-08 BMatP= 2.78D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.218 Goal= None Shift= 0.000 - RMSDP=9.44D-06 MaxDP=1.31D-04 DE=-9.19D-07 OVMax= 6.83D-05 - - Cycle 3 Pass 1 IDiag 1: - E= -118.446201018199 Delta-E= -0.000000020916 Rises=F Damp=F - DIIS: error= 2.88D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446201018199 IErMin= 2 ErrMin= 2.88D-06 - ErrMax= 2.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-09 BMatP= 2.78D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.669D-01 0.107D+01 - Coeff: -0.669D-01 0.107D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.218 Goal= None Shift= 0.000 - RMSDP=3.56D-07 MaxDP=6.38D-06 DE=-2.09D-08 OVMax= 2.30D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446201018131 Delta-E= 0.000000000068 Rises=F Damp=F - DIIS: error= 5.08D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -118.446201018199 IErMin= 2 ErrMin= 2.88D-06 - ErrMax= 5.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-09 BMatP= 1.25D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.833D-01 0.692D+00 0.391D+00 - Coeff: -0.833D-01 0.692D+00 0.391D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.218 Goal= None Shift= 0.000 - RMSDP=1.88D-07 MaxDP=4.14D-06 DE= 6.82D-11 OVMax= 1.64D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446201018879 Delta-E= -0.000000000748 Rises=F Damp=F - DIIS: error= 4.17D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446201018879 IErMin= 4 ErrMin= 4.17D-07 - ErrMax= 4.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-11 BMatP= 1.25D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.251D-01 0.165D+00 0.140D+00 0.720D+00 - Coeff: -0.251D-01 0.165D+00 0.140D+00 0.720D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.218 Goal= None Shift= 0.000 - RMSDP=3.32D-08 MaxDP=6.85D-07 DE=-7.48D-10 OVMax= 1.61D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446201018889 Delta-E= -0.000000000009 Rises=F Damp=F - DIIS: error= 1.16D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446201018889 IErMin= 5 ErrMin= 1.16D-07 - ErrMax= 1.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-12 BMatP= 3.41D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.254D-02 0.245D-02 0.227D-01 0.325D+00 0.652D+00 - Coeff: -0.254D-02 0.245D-02 0.227D-01 0.325D+00 0.652D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.218 Goal= None Shift= 0.000 - RMSDP=1.10D-08 MaxDP=2.11D-07 DE=-9.49D-12 OVMax= 3.53D-07 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446201018890 Delta-E= -0.000000000001 Rises=F Damp=F - DIIS: error= 2.13D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.446201018890 IErMin= 6 ErrMin= 2.13D-08 - ErrMax= 2.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-13 BMatP= 5.13D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.143D-02-0.133D-01-0.456D-02 0.435D-01 0.208D+00 0.765D+00 - Coeff: 0.143D-02-0.133D-01-0.456D-02 0.435D-01 0.208D+00 0.765D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.218 Goal= None Shift= 0.000 - RMSDP=2.11D-09 MaxDP=2.93D-08 DE=-7.96D-13 OVMax= 7.13D-08 - - SCF Done: E(UB3LYP) = -118.446201019 A.U. after 7 cycles - NFock= 7 Conv=0.21D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178479906728D+02 PE=-4.192501808105D+02 EE= 1.102410037729D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:03:32 2021, MaxMem= 3355443200 cpu: 37.5 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:03:32 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:03:32 2021, MaxMem= 3355443200 cpu: 3.7 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:03:32 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:03:34 2021, MaxMem= 3355443200 cpu: 12.6 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.28585978D-01-7.66932750D-02-1.29197395D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000014699 0.000009992 -0.000042447 - 2 6 0.000008384 -0.000016466 0.000054795 - 3 6 -0.000034523 -0.000000054 0.000007517 - 4 1 -0.000023905 0.000031354 0.000013964 - 5 1 0.000038828 -0.000009190 0.000033169 - 6 1 -0.000028227 -0.000035293 -0.000005230 - 7 1 -0.000043655 0.000010128 -0.000045249 - 8 1 0.000001268 0.000003233 -0.000000959 - 9 1 0.000050437 -0.000011296 0.000052070 - 10 1 0.000016694 0.000017593 -0.000067630 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000067630 RMS 0.000030460 - Leave Link 716 at Sat Jun 26 11:03:34 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000073310 RMS 0.000025111 - Search for a saddle point. - Step number 21 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 7 8 9 10 11 - 12 13 14 15 16 - 17 18 19 20 21 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 - Eigenvalues --- -0.00012 0.00000 0.00003 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14291 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34115 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 -0.98912 -0.08284 -0.08268 -0.08264 0.03224 - D1 D2 D3 D4 D5 - 1 0.00348 0.00345 0.00334 0.00331 0.00325 - RFO step: Lambda0=1.514964523D-07 Lambda=-2.52781710D-06. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.076 - Iteration 1 RMS(Cart)= 0.00780744 RMS(Int)= 0.00000574 - Iteration 2 RMS(Cart)= 0.00001040 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 3.74D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83537 0.00000 0.00000 0.00000 0.00000 2.83537 - R2 2.07076 -0.00004 0.00000 -0.00001 -0.00001 2.07075 - R3 2.06477 -0.00005 0.00000 -0.00001 -0.00001 2.06476 - R4 2.07074 -0.00004 0.00000 -0.00001 -0.00001 2.07073 - R5 2.51220 -0.00003 0.00000 -0.00000 -0.00000 2.51220 - R6 2.05783 -0.00006 0.00000 -0.00001 -0.00001 2.05782 - R7 2.05280 -0.00007 0.00000 -0.00001 -0.00001 2.05279 - R8 2.04898 -0.00007 0.00000 -0.00001 -0.00001 2.04896 - R9 8.81186 0.00000 0.00000 0.04996 0.04996 8.86182 - A1 1.93825 0.00000 0.00000 0.00000 0.00000 1.93825 - A2 1.94700 -0.00000 0.00000 -0.00000 -0.00000 1.94699 - A3 1.93828 0.00000 0.00000 -0.00000 -0.00000 1.93828 - A4 1.88835 -0.00000 0.00000 0.00000 0.00000 1.88835 - A5 1.86041 -0.00000 0.00000 0.00000 0.00000 1.86041 - A6 1.88838 -0.00000 0.00000 -0.00000 -0.00000 1.88838 - A7 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 - A8 2.02316 0.00000 0.00000 -0.00000 -0.00000 2.02316 - A9 2.07304 0.00000 0.00000 0.00000 0.00000 2.07304 - A10 2.12215 0.00000 0.00000 0.00000 0.00000 2.12216 - A11 2.12339 0.00000 0.00000 0.00000 0.00000 2.12339 - A12 2.03764 -0.00001 0.00000 -0.00000 -0.00000 2.03764 - A13 2.52420 0.00000 0.00000 -0.00194 -0.00194 2.52226 - D1 -2.10761 -0.00000 0.00000 -0.00004 -0.00004 -2.10765 - D2 1.03395 -0.00000 0.00000 -0.00004 -0.00004 1.03392 - D3 0.00045 -0.00000 0.00000 -0.00004 -0.00004 0.00041 - D4 -3.14117 -0.00000 0.00000 -0.00004 -0.00004 -3.14121 - D5 2.10858 -0.00000 0.00000 -0.00005 -0.00005 2.10853 - D6 -1.03305 -0.00000 0.00000 -0.00004 -0.00004 -1.03309 - D7 -2.34591 0.00000 0.00000 0.00355 0.00355 -2.34236 - D8 1.82385 -0.00000 0.00000 0.00354 0.00354 1.82740 - D9 -0.20356 0.00000 0.00000 0.00354 0.00354 -0.20001 - D10 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 - D11 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14157 - D12 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 - D13 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 - Item Value Threshold Converged? - Maximum Force 0.000073 0.000015 NO - RMS Force 0.000025 0.000010 NO - Maximum Displacement 0.037426 0.000060 NO - RMS Displacement 0.007807 0.000040 NO - Predicted change in Energy=-1.767526D-07 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:03:34 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.309686 -0.355891 -0.289208 - 2 6 0 -0.216810 -0.718429 1.068220 - 3 6 0 -1.502260 -0.817586 1.392391 - 4 1 0 0.946766 -1.152328 -0.689936 - 5 1 0 -0.500999 -0.177490 -0.999695 - 6 1 0 0.929056 0.546878 -0.243019 - 7 1 0 0.533257 -0.911536 1.833675 - 8 1 0 1.808284 4.682345 -2.271817 - 9 1 0 -2.288251 -0.634925 0.665155 - 10 1 0 -1.817433 -1.084559 2.394900 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500413 0.000000 - 3 C 2.514774 1.329399 0.000000 - 4 H 1.095795 2.152508 3.232007 0.000000 - 5 H 1.092625 2.156305 2.671016 1.772649 0.000000 - 6 H 1.095785 2.152523 3.232279 1.757086 1.772661 - 7 H 2.205756 1.088951 2.084919 2.568577 3.104271 - 8 H 5.617860 6.665224 7.391574 6.106388 5.528931 - 9 H 2.781716 2.111942 1.086287 3.545322 2.485003 - 10 H 3.501432 2.110954 1.084266 4.142656 3.752206 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568324 0.000000 - 8 H 4.689472 7.054946 0.000000 - 9 H 3.545772 3.066408 7.326715 0.000000 - 10 H 4.142874 2.422943 8.257194 1.848204 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 3.45D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.889569 -0.521652 0.284858 - 2 6 0 0.428133 -0.247889 -0.378433 - 3 6 0 1.367893 0.568783 0.087615 - 4 1 0 -1.001730 -1.587650 0.512533 - 5 1 0 -0.994036 0.039080 1.216789 - 6 1 0 -1.724376 -0.252399 -0.371911 - 7 1 0 0.606904 -0.771780 -1.316192 - 8 1 0 -5.864477 1.940026 -0.581621 - 9 1 0 1.237601 1.114043 1.018064 - 10 1 0 2.301374 0.723227 -0.441905 - --------------------------------------------------------------------- - Rotational constants (GHZ): 21.1848206 5.6696843 5.2066166 - Leave Link 202 at Sat Jun 26 11:03:34 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.7075445204 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:03:34 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:03:34 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:03:34 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.999999 -0.000855 -0.000116 -0.001011 Ang= -0.15 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462688215511 - Leave Link 401 at Sat Jun 26 11:03:34 2021, MaxMem= 3355443200 cpu: 2.8 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446198789169 - DIIS: error= 1.53D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446198789169 IErMin= 1 ErrMin= 1.53D-04 - ErrMax= 1.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.84D-06 BMatP= 5.84D-06 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=1.31D-05 MaxDP=1.91D-04 OVMax= 6.52D-04 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446201462177 Delta-E= -0.000002673008 Rises=F Damp=F - DIIS: error= 2.25D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446201462177 IErMin= 2 ErrMin= 2.25D-05 - ErrMax= 2.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-08 BMatP= 5.84D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.786D-01 0.108D+01 - Coeff: -0.786D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.219 Goal= None Shift= 0.000 - RMSDP=1.86D-06 MaxDP=2.42D-05 DE=-2.67D-06 OVMax= 1.04D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446201200831 Delta-E= 0.000000261345 Rises=F Damp=F - DIIS: error= 3.36D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446201200831 IErMin= 1 ErrMin= 3.36D-06 - ErrMax= 3.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-09 BMatP= 3.24D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.219 Goal= None Shift= 0.000 - RMSDP=1.86D-06 MaxDP=2.42D-05 DE= 2.61D-07 OVMax= 3.07D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446201200784 Delta-E= 0.000000000048 Rises=F Damp=F - DIIS: error= 6.59D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -118.446201200831 IErMin= 1 ErrMin= 3.36D-06 - ErrMax= 6.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-09 BMatP= 3.24D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.561D+00 0.439D+00 - Coeff: 0.561D+00 0.439D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.219 Goal= None Shift= 0.000 - RMSDP=2.82D-07 MaxDP=6.29D-06 DE= 4.77D-11 OVMax= 2.48D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446201201938 Delta-E= -0.000000001154 Rises=F Damp=F - DIIS: error= 1.79D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446201201938 IErMin= 3 ErrMin= 1.79D-06 - ErrMax= 1.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-10 BMatP= 3.24D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.195D-01 0.216D+00 0.764D+00 - Coeff: 0.195D-01 0.216D+00 0.764D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.219 Goal= None Shift= 0.000 - RMSDP=8.46D-08 MaxDP=1.55D-06 DE=-1.15D-09 OVMax= 5.93D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446201202036 Delta-E= -0.000000000098 Rises=F Damp=F - DIIS: error= 2.45D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446201202036 IErMin= 4 ErrMin= 2.45D-07 - ErrMax= 2.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-11 BMatP= 3.88D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.201D-01 0.718D-01 0.335D+00 0.613D+00 - Coeff: -0.201D-01 0.718D-01 0.335D+00 0.613D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.219 Goal= None Shift= 0.000 - RMSDP=2.20D-08 MaxDP=5.05D-07 DE=-9.85D-11 OVMax= 7.94D-07 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446201202042 Delta-E= -0.000000000006 Rises=F Damp=F - DIIS: error= 5.23D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446201202042 IErMin= 5 ErrMin= 5.23D-08 - ErrMax= 5.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-12 BMatP= 2.05D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.884D-02 0.152D-01 0.865D-01 0.259D+00 0.648D+00 - Coeff: -0.884D-02 0.152D-01 0.865D-01 0.259D+00 0.648D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.219 Goal= None Shift= 0.000 - RMSDP=4.95D-09 MaxDP=1.06D-07 DE=-5.63D-12 OVMax= 1.65D-07 - - SCF Done: E(UB3LYP) = -118.446201202 A.U. after 7 cycles - NFock= 7 Conv=0.50D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178480436443D+02 PE=-4.192353407725D+02 EE= 1.102335514057D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:03:38 2021, MaxMem= 3355443200 cpu: 34.3 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:03:38 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:03:39 2021, MaxMem= 3355443200 cpu: 3.4 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:03:39 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:03:40 2021, MaxMem= 3355443200 cpu: 12.7 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.28289205D-01-7.71259181D-02-1.29995816D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000013585 0.000009292 -0.000039426 - 2 6 0.000008007 -0.000015356 0.000051000 - 3 6 -0.000032568 0.000000026 0.000007085 - 4 1 -0.000022272 0.000029261 0.000013058 - 5 1 0.000036308 -0.000008663 0.000030882 - 6 1 -0.000026395 -0.000033037 -0.000004947 - 7 1 -0.000040784 0.000009508 -0.000042316 - 8 1 0.000001220 0.000003139 -0.000000937 - 9 1 0.000047189 -0.000010620 0.000048822 - 10 1 0.000015712 0.000016449 -0.000063220 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000063220 RMS 0.000028468 - Leave Link 716 at Sat Jun 26 11:03:40 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000068655 RMS 0.000023471 - Search for a saddle point. - Step number 22 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 7 8 9 10 11 - 12 13 14 15 16 - 17 18 19 20 21 - 22 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 - Eigenvalues --- -0.00012 0.00000 0.00003 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14291 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34115 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 0.99036 0.07898 0.07883 0.07877 -0.02140 - D1 D2 D3 D4 D5 - 1 -0.00333 -0.00331 -0.00320 -0.00318 -0.00309 - RFO step: Lambda0=1.361854576D-07 Lambda=-2.91004828D-06. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.064 - Iteration 1 RMS(Cart)= 0.00796827 RMS(Int)= 0.00001054 - Iteration 2 RMS(Cart)= 0.00001938 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 3.78D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83537 0.00000 0.00000 0.00000 0.00000 2.83537 - R2 2.07075 -0.00004 0.00000 -0.00001 -0.00001 2.07075 - R3 2.06476 -0.00005 0.00000 -0.00001 -0.00001 2.06475 - R4 2.07073 -0.00004 0.00000 -0.00001 -0.00001 2.07073 - R5 2.51220 -0.00003 0.00000 -0.00000 -0.00000 2.51220 - R6 2.05782 -0.00006 0.00000 -0.00001 -0.00001 2.05781 - R7 2.05279 -0.00007 0.00000 -0.00001 -0.00001 2.05277 - R8 2.04896 -0.00007 0.00000 -0.00001 -0.00001 2.04896 - R9 8.86182 0.00000 0.00000 0.04993 0.04993 8.91175 - A1 1.93825 0.00000 0.00000 0.00000 0.00000 1.93825 - A2 1.94699 -0.00000 0.00000 -0.00000 -0.00000 1.94699 - A3 1.93828 0.00000 0.00000 -0.00000 -0.00000 1.93828 - A4 1.88835 -0.00000 0.00000 0.00000 0.00000 1.88835 - A5 1.86041 -0.00000 0.00000 0.00000 0.00000 1.86042 - A6 1.88838 -0.00000 0.00000 -0.00000 -0.00000 1.88838 - A7 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 - A8 2.02316 0.00000 0.00000 -0.00000 -0.00000 2.02316 - A9 2.07304 0.00000 0.00000 0.00000 0.00000 2.07304 - A10 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 - A11 2.12339 0.00000 0.00000 0.00000 0.00000 2.12339 - A12 2.03764 -0.00001 0.00000 -0.00000 -0.00000 2.03764 - A13 2.52226 0.00000 0.00000 -0.00239 -0.00239 2.51987 - D1 -2.10765 -0.00000 0.00000 -0.00003 -0.00003 -2.10769 - D2 1.03392 -0.00000 0.00000 -0.00003 -0.00003 1.03388 - D3 0.00041 -0.00000 0.00000 -0.00003 -0.00003 0.00037 - D4 -3.14121 -0.00000 0.00000 -0.00003 -0.00003 -3.14124 - D5 2.10853 -0.00000 0.00000 -0.00004 -0.00004 2.10849 - D6 -1.03309 -0.00000 0.00000 -0.00003 -0.00003 -1.03312 - D7 -2.34236 0.00000 0.00000 0.00555 0.00555 -2.33681 - D8 1.82740 -0.00000 0.00000 0.00555 0.00555 1.83295 - D9 -0.20001 0.00000 0.00000 0.00555 0.00555 -0.19446 - D10 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00001 - D11 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 - D12 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 - D13 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 - Item Value Threshold Converged? - Maximum Force 0.000069 0.000015 NO - RMS Force 0.000023 0.000010 NO - Maximum Displacement 0.037758 0.000060 NO - RMS Displacement 0.007969 0.000040 NO - Predicted change in Energy=-1.744765D-07 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:03:40 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.310440 -0.359947 -0.288059 - 2 6 0 -0.217451 -0.721161 1.069181 - 3 6 0 -1.503262 -0.816937 1.392931 - 4 1 0 0.945569 -1.158027 -0.688607 - 5 1 0 -0.499539 -0.179403 -0.998804 - 6 1 0 0.932146 0.541199 -0.241629 - 7 1 0 0.531853 -0.916282 1.834866 - 8 1 0 1.809532 4.702326 -2.279983 - 9 1 0 -2.288528 -0.632167 0.665453 - 10 1 0 -1.819463 -1.083122 2.395319 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500414 0.000000 - 3 C 2.514772 1.329397 0.000000 - 4 H 1.095792 2.152507 3.232014 0.000000 - 5 H 1.092621 2.156302 2.671012 1.772643 0.000000 - 6 H 1.095782 2.152520 3.232263 1.757082 1.772654 - 7 H 2.205752 1.088946 2.084915 2.568563 3.104263 - 8 H 5.642840 6.688779 7.411286 6.133730 5.550180 - 9 H 2.781712 2.111937 1.086282 3.545334 2.485001 - 10 H 3.501427 2.110949 1.084260 4.142658 3.752197 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568329 0.000000 - 8 H 4.715896 7.080480 0.000000 - 9 H 3.545747 3.066399 7.343467 0.000000 - 10 H 4.142857 2.422939 8.276440 1.848194 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 3.85D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.887089 -0.526361 0.283822 - 2 6 0 0.429876 -0.247109 -0.378648 - 3 6 0 1.366288 0.572816 0.088420 - 4 1 0 -0.995306 -1.592940 0.510669 - 5 1 0 -0.994123 0.033289 1.216107 - 6 1 0 -1.722600 -0.259803 -0.373145 - 7 1 0 0.611088 -0.769654 -1.316684 - 8 1 0 -5.886401 1.944924 -0.577152 - 9 1 0 1.233475 1.116921 1.019183 - 10 1 0 2.299420 0.731194 -0.440542 - --------------------------------------------------------------------- - Rotational constants (GHZ): 21.0557788 5.6610505 5.1906521 - Leave Link 202 at Sat Jun 26 11:03:40 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.7003693899 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:03:40 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:03:40 2021, MaxMem= 3355443200 cpu: 1.2 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:03:40 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.999999 -0.001083 -0.000082 -0.001026 Ang= -0.17 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462690044416 - Leave Link 401 at Sat Jun 26 11:03:41 2021, MaxMem= 3355443200 cpu: 2.7 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446197027847 - DIIS: error= 2.00D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446197027847 IErMin= 1 ErrMin= 2.00D-04 - ErrMax= 2.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.55D-06 BMatP= 9.55D-06 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.00D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=1.67D-05 MaxDP=2.46D-04 OVMax= 8.34D-04 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446201381261 Delta-E= -0.000004353414 Rises=F Damp=F - DIIS: error= 2.88D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446201381261 IErMin= 2 ErrMin= 2.88D-05 - ErrMax= 2.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.07D-08 BMatP= 9.55D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.783D-01 0.108D+01 - Coeff: -0.783D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.219 Goal= None Shift= 0.000 - RMSDP=2.33D-06 MaxDP=3.09D-05 DE=-4.35D-06 OVMax= 1.33D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446201379355 Delta-E= 0.000000001906 Rises=F Damp=F - DIIS: error= 4.12D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446201379355 IErMin= 1 ErrMin= 4.12D-06 - ErrMax= 4.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-09 BMatP= 4.31D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.219 Goal= None Shift= 0.000 - RMSDP=2.33D-06 MaxDP=3.09D-05 DE= 1.91D-09 OVMax= 3.70D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446201379064 Delta-E= 0.000000000291 Rises=F Damp=F - DIIS: error= 8.09D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -118.446201379355 IErMin= 1 ErrMin= 4.12D-06 - ErrMax= 8.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.39D-09 BMatP= 4.31D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.578D+00 0.422D+00 - Coeff: 0.578D+00 0.422D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.219 Goal= None Shift= 0.000 - RMSDP=3.35D-07 MaxDP=7.29D-06 DE= 2.91D-10 OVMax= 2.92D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446201380864 Delta-E= -0.000000001799 Rises=F Damp=F - DIIS: error= 1.82D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446201380864 IErMin= 3 ErrMin= 1.82D-06 - ErrMax= 1.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-10 BMatP= 4.31D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.372D-01 0.191D+00 0.772D+00 - Coeff: 0.372D-01 0.191D+00 0.772D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.219 Goal= None Shift= 0.000 - RMSDP=8.94D-08 MaxDP=1.68D-06 DE=-1.80D-09 OVMax= 6.16D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446201380968 Delta-E= -0.000000000105 Rises=F Damp=F - DIIS: error= 2.67D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446201380968 IErMin= 4 ErrMin= 2.67D-07 - ErrMax= 2.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-11 BMatP= 4.13D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.212D-01 0.531D-01 0.327D+00 0.641D+00 - Coeff: -0.212D-01 0.531D-01 0.327D+00 0.641D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.219 Goal= None Shift= 0.000 - RMSDP=2.52D-08 MaxDP=5.87D-07 DE=-1.05D-10 OVMax= 9.04D-07 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446201380976 Delta-E= -0.000000000007 Rises=F Damp=F - DIIS: error= 6.12D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446201380976 IErMin= 5 ErrMin= 6.12D-08 - ErrMax= 6.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-12 BMatP= 2.68D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.110D-01 0.996D-02 0.876D-01 0.286D+00 0.628D+00 - Coeff: -0.110D-01 0.996D-02 0.876D-01 0.286D+00 0.628D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.219 Goal= None Shift= 0.000 - RMSDP=6.12D-09 MaxDP=1.34D-07 DE=-7.28D-12 OVMax= 2.15D-07 - - SCF Done: E(UB3LYP) = -118.446201381 A.U. after 7 cycles - NFock= 7 Conv=0.61D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178480852196D+02 PE=-4.192210226150D+02 EE= 1.102263666246D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:03:45 2021, MaxMem= 3355443200 cpu: 33.4 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:03:45 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:03:45 2021, MaxMem= 3355443200 cpu: 3.5 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:03:45 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:03:47 2021, MaxMem= 3355443200 cpu: 14.2 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.27950658D-01-7.76183224D-02-1.31109727D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000012723 0.000008722 -0.000037116 - 2 6 0.000007769 -0.000014508 0.000048088 - 3 6 -0.000031042 0.000000113 0.000006788 - 4 1 -0.000021001 0.000027666 0.000012356 - 5 1 0.000034305 -0.000008280 0.000029151 - 6 1 -0.000024993 -0.000031317 -0.000004717 - 7 1 -0.000038568 0.000009049 -0.000040069 - 8 1 0.000001190 0.000003112 -0.000000947 - 9 1 0.000044639 -0.000010102 0.000046276 - 10 1 0.000014978 0.000015545 -0.000059810 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000059810 RMS 0.000026930 - Leave Link 716 at Sat Jun 26 11:03:47 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000064998 RMS 0.000022199 - Search for a saddle point. - Step number 23 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 8 9 10 11 12 - 13 14 15 16 17 - 18 19 20 21 22 - 23 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 - Eigenvalues --- -0.00012 -0.00000 0.00003 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14291 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34115 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 0.99113 0.07611 0.07596 0.07590 -0.01636 - D1 D2 D3 D4 D5 - 1 -0.00325 -0.00325 -0.00312 -0.00312 -0.00301 - Eigenvalue 2 is -5.25D-08 should be greater than 0.000000 Eigenvector: - R9 D8 D9 D7 A13 - 1 0.96197 0.15729 0.15727 0.15726 -0.02029 - D5 D6 D1 D3 D2 - 1 0.00030 0.00028 0.00028 0.00028 0.00027 - RFO step: Lambda0=1.222453442D-07 Lambda=-3.56922016D-06. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.052 - Iteration 1 RMS(Cart)= 0.00820685 RMS(Int)= 0.00001454 - Iteration 2 RMS(Cart)= 0.00002734 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 3.83D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83537 0.00000 0.00000 0.00000 0.00000 2.83537 - R2 2.07075 -0.00004 0.00000 -0.00001 -0.00001 2.07074 - R3 2.06475 -0.00005 0.00000 -0.00001 -0.00001 2.06475 - R4 2.07073 -0.00004 0.00000 -0.00000 -0.00000 2.07072 - R5 2.51220 -0.00003 0.00000 -0.00000 -0.00000 2.51219 - R6 2.05781 -0.00006 0.00000 -0.00001 -0.00001 2.05780 - R7 2.05277 -0.00006 0.00000 -0.00001 -0.00001 2.05277 - R8 2.04896 -0.00006 0.00000 -0.00001 -0.00001 2.04895 - R9 8.91175 0.00000 0.00000 0.04992 0.04992 8.96167 - A1 1.93825 0.00000 0.00000 0.00000 0.00000 1.93825 - A2 1.94699 -0.00000 0.00000 -0.00000 -0.00000 1.94699 - A3 1.93828 0.00000 0.00000 -0.00000 -0.00000 1.93828 - A4 1.88835 -0.00000 0.00000 0.00000 0.00000 1.88835 - A5 1.86042 0.00000 0.00000 0.00000 0.00000 1.86042 - A6 1.88838 -0.00000 0.00000 -0.00000 -0.00000 1.88838 - A7 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18699 - A8 2.02316 0.00000 0.00000 -0.00000 -0.00000 2.02316 - A9 2.07304 0.00000 0.00000 0.00000 0.00000 2.07304 - A10 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 - A11 2.12339 0.00000 0.00000 0.00000 0.00000 2.12339 - A12 2.03764 -0.00000 0.00000 -0.00000 -0.00000 2.03764 - A13 2.51987 0.00000 0.00000 -0.00251 -0.00251 2.51736 - D1 -2.10769 -0.00000 0.00000 -0.00003 -0.00003 -2.10771 - D2 1.03388 -0.00000 0.00000 -0.00002 -0.00002 1.03386 - D3 0.00037 -0.00000 0.00000 -0.00003 -0.00003 0.00035 - D4 -3.14124 -0.00000 0.00000 -0.00002 -0.00002 -3.14127 - D5 2.10849 -0.00000 0.00000 -0.00003 -0.00003 2.10846 - D6 -1.03312 -0.00000 0.00000 -0.00003 -0.00003 -1.03315 - D7 -2.33681 0.00000 0.00000 0.00732 0.00732 -2.32949 - D8 1.83295 -0.00000 0.00000 0.00732 0.00732 1.84027 - D9 -0.19446 0.00000 0.00000 0.00732 0.00732 -0.18714 - D10 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 - D11 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 - D12 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 - D13 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 - Item Value Threshold Converged? - Maximum Force 0.000065 0.000015 NO - RMS Force 0.000022 0.000010 NO - Maximum Displacement 0.038276 0.000060 NO - RMS Displacement 0.008209 0.000040 NO - Predicted change in Energy=-1.781190D-07 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:03:47 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.311462 -0.364594 -0.287073 - 2 6 0 -0.218017 -0.723844 1.070069 - 3 6 0 -1.504230 -0.815608 1.393378 - 4 1 0 0.944317 -1.164697 -0.687175 - 5 1 0 -0.497703 -0.181788 -0.998162 - 6 1 0 0.935874 0.534677 -0.240653 - 7 1 0 0.530410 -0.921051 1.836072 - 8 1 0 1.809452 4.722581 -2.287079 - 9 1 0 -2.288664 -0.628632 0.665571 - 10 1 0 -1.821606 -1.080565 2.395717 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500415 0.000000 - 3 C 2.514771 1.329396 0.000000 - 4 H 1.095789 2.152506 3.232020 0.000000 - 5 H 1.092618 2.156300 2.671009 1.772638 0.000000 - 6 H 1.095779 2.152518 3.232250 1.757079 1.772649 - 7 H 2.205749 1.088942 2.084912 2.568552 3.104256 - 8 H 5.667745 6.711528 7.429522 6.161834 5.571095 - 9 H 2.781709 2.111933 1.086278 3.545343 2.484998 - 10 H 3.501422 2.110945 1.084256 4.142660 3.752190 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568333 0.000000 - 8 H 4.742313 7.105413 0.000000 - 9 H 3.545726 3.066391 7.358544 0.000000 - 10 H 4.142843 2.422937 8.293953 1.848186 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 4.54D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.884446 -0.531781 0.282544 - 2 6 0 0.431608 -0.246098 -0.378995 - 3 6 0 1.364327 0.577199 0.089526 - 4 1 0 -0.988244 -1.599098 0.507961 - 5 1 0 -0.994245 0.026200 1.215504 - 6 1 0 -1.720795 -0.267906 -0.374436 - 7 1 0 0.615439 -0.766669 -1.317613 - 8 1 0 -5.906899 1.951788 -0.571963 - 9 1 0 1.228805 1.119546 1.020919 - 10 1 0 2.297003 0.740213 -0.438824 - --------------------------------------------------------------------- - Rotational constants (GHZ): 20.9078806 5.6544793 5.1753585 - Leave Link 202 at Sat Jun 26 11:03:47 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.6934079446 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:03:47 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:03:47 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:03:47 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.999998 -0.001396 -0.000066 -0.001040 Ang= -0.20 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462691245428 - Leave Link 401 at Sat Jun 26 11:03:48 2021, MaxMem= 3355443200 cpu: 2.8 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446195450978 - DIIS: error= 2.35D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446195450978 IErMin= 1 ErrMin= 2.35D-04 - ErrMax= 2.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-05 BMatP= 1.27D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=1.93D-05 MaxDP=2.85D-04 OVMax= 9.58D-04 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446201225225 Delta-E= -0.000005774247 Rises=F Damp=F - DIIS: error= 3.30D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446201225225 IErMin= 2 ErrMin= 3.30D-05 - ErrMax= 3.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 1.27D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.781D-01 0.108D+01 - Coeff: -0.781D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.219 Goal= None Shift= 0.000 - RMSDP=2.64D-06 MaxDP=3.55D-05 DE=-5.77D-06 OVMax= 1.52D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446201557646 Delta-E= -0.000000332421 Rises=F Damp=F - DIIS: error= 4.61D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446201557646 IErMin= 1 ErrMin= 4.61D-06 - ErrMax= 4.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-09 BMatP= 5.19D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.220 Goal= None Shift= 0.000 - RMSDP=2.64D-06 MaxDP=3.55D-05 DE=-3.32D-07 OVMax= 4.12D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446201557193 Delta-E= 0.000000000452 Rises=F Damp=F - DIIS: error= 9.05D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -118.446201557646 IErMin= 1 ErrMin= 4.61D-06 - ErrMax= 9.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.31D-09 BMatP= 5.19D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.583D+00 0.417D+00 - Coeff: 0.583D+00 0.417D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.220 Goal= None Shift= 0.000 - RMSDP=3.71D-07 MaxDP=7.97D-06 DE= 4.52D-10 OVMax= 3.23D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446201559477 Delta-E= -0.000000002284 Rises=F Damp=F - DIIS: error= 1.90D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446201559477 IErMin= 3 ErrMin= 1.90D-06 - ErrMax= 1.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-10 BMatP= 5.19D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.527D-01 0.185D+00 0.763D+00 - Coeff: 0.527D-01 0.185D+00 0.763D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.220 Goal= None Shift= 0.000 - RMSDP=9.53D-08 MaxDP=1.80D-06 DE=-2.28D-09 OVMax= 6.53D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446201559595 Delta-E= -0.000000000118 Rises=F Damp=F - DIIS: error= 2.76D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446201559595 IErMin= 4 ErrMin= 2.76D-07 - ErrMax= 2.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-11 BMatP= 4.62D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.213D-01 0.446D-01 0.312D+00 0.664D+00 - Coeff: -0.213D-01 0.446D-01 0.312D+00 0.664D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.220 Goal= None Shift= 0.000 - RMSDP=2.75D-08 MaxDP=6.39D-07 DE=-1.18D-10 OVMax= 9.84D-07 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446201559603 Delta-E= -0.000000000008 Rises=F Damp=F - DIIS: error= 7.38D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446201559603 IErMin= 5 ErrMin= 7.38D-08 - ErrMax= 7.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-12 BMatP= 3.16D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.125D-01 0.698D-02 0.852D-01 0.306D+00 0.615D+00 - Coeff: -0.125D-01 0.698D-02 0.852D-01 0.306D+00 0.615D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.220 Goal= None Shift= 0.000 - RMSDP=7.05D-09 MaxDP=1.55D-07 DE=-8.13D-12 OVMax= 2.53D-07 - - SCF Done: E(UB3LYP) = -118.446201560 A.U. after 7 cycles - NFock= 7 Conv=0.71D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178481184944D+02 PE=-4.192071263050D+02 EE= 1.102193983064D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:03:51 2021, MaxMem= 3355443200 cpu: 32.8 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:03:51 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:03:52 2021, MaxMem= 3355443200 cpu: 3.5 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:03:52 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:03:53 2021, MaxMem= 3355443200 cpu: 13.0 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.27577197D-01-7.81560657D-02-1.32617325D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000012042 0.000008269 -0.000035365 - 2 6 0.000007532 -0.000013834 0.000045836 - 3 6 -0.000029786 0.000000209 0.000006539 - 4 1 -0.000019989 0.000026429 0.000011781 - 5 1 0.000032703 -0.000008001 0.000027844 - 6 1 -0.000023907 -0.000030018 -0.000004507 - 7 1 -0.000036790 0.000008702 -0.000038296 - 8 1 0.000001174 0.000003152 -0.000000987 - 9 1 0.000042607 -0.000009709 0.000044257 - 10 1 0.000014415 0.000014801 -0.000057102 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000057102 RMS 0.000025720 - Leave Link 716 at Sat Jun 26 11:03:53 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000062087 RMS 0.000021195 - Search for a saddle point. - Step number 24 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 8 9 10 11 12 - 13 14 15 16 17 - 18 19 20 21 22 - 23 24 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 - Eigenvalues --- -0.00012 -0.00000 0.00002 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14291 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33425 0.33593 0.34115 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 0.99176 0.07359 0.07344 0.07337 -0.01261 - D1 D2 D3 D4 D5 - 1 -0.00323 -0.00323 -0.00310 -0.00310 -0.00298 - Eigenvalue 2 is -1.37D-06 should be greater than 0.000000 Eigenvector: - R9 D8 D7 D9 A13 - 1 0.95307 0.17413 0.17412 0.17411 -0.02658 - D5 D3 D6 D1 D4 - 1 0.00020 0.00019 0.00019 0.00019 0.00019 - RFO step: Lambda0=1.118326753D-07 Lambda=-4.32781806D-06. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.043 - Iteration 1 RMS(Cart)= 0.00839377 RMS(Int)= 0.00001690 - Iteration 2 RMS(Cart)= 0.00003232 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 3.86D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83537 0.00000 0.00000 0.00000 0.00000 2.83537 - R2 2.07074 -0.00004 0.00000 -0.00000 -0.00000 2.07074 - R3 2.06475 -0.00004 0.00000 -0.00001 -0.00001 2.06474 - R4 2.07072 -0.00004 0.00000 -0.00000 -0.00000 2.07072 - R5 2.51219 -0.00003 0.00000 -0.00000 -0.00000 2.51219 - R6 2.05780 -0.00005 0.00000 -0.00001 -0.00001 2.05779 - R7 2.05277 -0.00006 0.00000 -0.00001 -0.00001 2.05276 - R8 2.04895 -0.00006 0.00000 -0.00001 -0.00001 2.04894 - R9 8.96167 0.00000 0.00000 0.04991 0.04991 9.01159 - A1 1.93825 0.00000 0.00000 0.00000 0.00000 1.93825 - A2 1.94699 -0.00000 0.00000 -0.00000 -0.00000 1.94699 - A3 1.93828 0.00000 0.00000 -0.00000 -0.00000 1.93828 - A4 1.88835 -0.00000 0.00000 0.00000 0.00000 1.88835 - A5 1.86042 0.00000 0.00000 0.00000 0.00000 1.86042 - A6 1.88838 -0.00000 0.00000 -0.00000 -0.00000 1.88838 - A7 2.18699 -0.00000 0.00000 -0.00000 -0.00000 2.18698 - A8 2.02316 0.00000 0.00000 -0.00000 -0.00000 2.02316 - A9 2.07304 0.00000 0.00000 0.00000 0.00000 2.07304 - A10 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 - A11 2.12339 0.00000 0.00000 0.00000 0.00000 2.12339 - A12 2.03764 -0.00000 0.00000 -0.00000 -0.00000 2.03763 - A13 2.51736 0.00000 0.00000 -0.00254 -0.00254 2.51482 - D1 -2.10771 -0.00000 0.00000 -0.00002 -0.00002 -2.10774 - D2 1.03386 -0.00000 0.00000 -0.00002 -0.00002 1.03384 - D3 0.00035 -0.00000 0.00000 -0.00002 -0.00002 0.00032 - D4 -3.14127 -0.00000 0.00000 -0.00002 -0.00002 -3.14129 - D5 2.10846 -0.00000 0.00000 -0.00003 -0.00003 2.10843 - D6 -1.03315 -0.00000 0.00000 -0.00002 -0.00002 -1.03318 - D7 -2.32949 0.00000 0.00000 0.00837 0.00837 -2.32112 - D8 1.84027 -0.00000 0.00000 0.00837 0.00837 1.84864 - D9 -0.18714 0.00000 0.00000 0.00837 0.00837 -0.17878 - D10 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 - D11 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 - D12 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 - D13 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 - Item Value Threshold Converged? - Maximum Force 0.000062 0.000015 NO - RMS Force 0.000021 0.000010 NO - Maximum Displacement 0.038607 0.000060 NO - RMS Displacement 0.008398 0.000040 NO - Predicted change in Energy=-1.847397D-07 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:03:53 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.312635 -0.369616 -0.286200 - 2 6 0 -0.218537 -0.726478 1.070911 - 3 6 0 -1.505168 -0.813860 1.393771 - 4 1 0 0.943028 -1.171973 -0.685670 - 5 1 0 -0.495654 -0.184515 -0.997687 - 6 1 0 0.939957 0.527634 -0.239973 - 7 1 0 0.528945 -0.925775 1.837291 - 8 1 0 1.808587 4.743011 -2.293466 - 9 1 0 -2.288702 -0.624656 0.665577 - 10 1 0 -1.823795 -1.077293 2.396111 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500415 0.000000 - 3 C 2.514769 1.329395 0.000000 - 4 H 1.095787 2.152505 3.232025 0.000000 - 5 H 1.092615 2.156297 2.671005 1.772635 0.000000 - 6 H 1.095777 2.152515 3.232238 1.757077 1.772644 - 7 H 2.205747 1.088938 2.084909 2.568543 3.104251 - 8 H 5.692621 6.733763 7.446845 6.190414 5.591876 - 9 H 2.781705 2.111930 1.086274 3.545350 2.484994 - 10 H 3.501418 2.110942 1.084253 4.142662 3.752183 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568337 0.000000 - 8 H 4.768726 7.129920 0.000000 - 9 H 3.545707 3.066385 7.372622 0.000000 - 10 H 4.142831 2.422936 8.310370 1.848179 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 4.98D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.881681 -0.537637 0.281130 - 2 6 0 0.433324 -0.244931 -0.379425 - 3 6 0 1.362134 0.581800 0.090810 - 4 1 0 -0.980757 -1.605781 0.504736 - 5 1 0 -0.994345 0.018294 1.214969 - 6 1 0 -1.718957 -0.276439 -0.375735 - 7 1 0 0.619863 -0.763125 -1.318821 - 8 1 0 -5.926542 1.959772 -0.566371 - 9 1 0 1.223806 1.121997 1.023035 - 10 1 0 2.294265 0.749891 -0.436903 - --------------------------------------------------------------------- - Rotational constants (GHZ): 20.7489631 5.6491906 5.1605064 - Leave Link 202 at Sat Jun 26 11:03:53 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.6865973796 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:03:53 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:03:53 2021, MaxMem= 3355443200 cpu: 1.2 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:03:53 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999998 -0.001579 -0.000057 -0.001052 Ang= -0.22 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462692141559 - Leave Link 401 at Sat Jun 26 11:03:54 2021, MaxMem= 3355443200 cpu: 2.8 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446194334610 - DIIS: error= 2.55D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446194334610 IErMin= 1 ErrMin= 2.55D-04 - ErrMax= 2.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-05 BMatP= 1.47D-05 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.55D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=2.08D-05 MaxDP=3.07D-04 OVMax= 1.03D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446201047233 Delta-E= -0.000006712623 Rises=F Damp=F - DIIS: error= 3.53D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446201047233 IErMin= 2 ErrMin= 3.53D-05 - ErrMax= 3.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 1.47D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.780D-01 0.108D+01 - Coeff: -0.780D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.219 Goal= None Shift= 0.000 - RMSDP=2.82D-06 MaxDP=3.80D-05 DE=-6.71D-06 OVMax= 1.63D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446201738855 Delta-E= -0.000000691622 Rises=F Damp=F - DIIS: error= 4.86D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446201738855 IErMin= 1 ErrMin= 4.86D-06 - ErrMax= 4.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-09 BMatP= 5.74D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.220 Goal= None Shift= 0.000 - RMSDP=2.82D-06 MaxDP=3.80D-05 DE=-6.92D-07 OVMax= 4.36D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446201738319 Delta-E= 0.000000000536 Rises=F Damp=F - DIIS: error= 9.57D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -118.446201738855 IErMin= 1 ErrMin= 4.86D-06 - ErrMax= 9.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-08 BMatP= 5.74D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.585D+00 0.415D+00 - Coeff: 0.585D+00 0.415D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.220 Goal= None Shift= 0.000 - RMSDP=3.92D-07 MaxDP=8.35D-06 DE= 5.36D-10 OVMax= 3.40D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446201740890 Delta-E= -0.000000002571 Rises=F Damp=F - DIIS: error= 1.97D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446201740890 IErMin= 3 ErrMin= 1.97D-06 - ErrMax= 1.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-10 BMatP= 5.74D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.618D-01 0.184D+00 0.754D+00 - Coeff: 0.618D-01 0.184D+00 0.754D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.220 Goal= None Shift= 0.000 - RMSDP=9.92D-08 MaxDP=1.89D-06 DE=-2.57D-09 OVMax= 6.79D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446201741018 Delta-E= -0.000000000128 Rises=F Damp=F - DIIS: error= 2.80D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446201741018 IErMin= 4 ErrMin= 2.80D-07 - ErrMax= 2.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-11 BMatP= 5.02D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.212D-01 0.410D-01 0.303D+00 0.678D+00 - Coeff: -0.212D-01 0.410D-01 0.303D+00 0.678D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.220 Goal= None Shift= 0.000 - RMSDP=2.87D-08 MaxDP=6.66D-07 DE=-1.28D-10 OVMax= 1.03D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446201741026 Delta-E= -0.000000000009 Rises=F Damp=F - DIIS: error= 8.33D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446201741026 IErMin= 5 ErrMin= 8.33D-08 - ErrMax= 8.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-12 BMatP= 3.44D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.134D-01 0.540D-02 0.825D-01 0.316D+00 0.609D+00 - Coeff: -0.134D-01 0.540D-02 0.825D-01 0.316D+00 0.609D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.220 Goal= None Shift= 0.000 - RMSDP=7.61D-09 MaxDP=1.67D-07 DE=-8.55D-12 OVMax= 2.75D-07 - - SCF Done: E(UB3LYP) = -118.446201741 A.U. after 7 cycles - NFock= 7 Conv=0.76D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178481467952D+02 PE=-4.191935284898D+02 EE= 1.102125825740D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:03:58 2021, MaxMem= 3355443200 cpu: 34.5 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:03:58 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:03:58 2021, MaxMem= 3355443200 cpu: 3.5 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:03:58 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:04:00 2021, MaxMem= 3355443200 cpu: 12.6 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.27181174D-01-7.87210166D-02-1.34359101D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000011483 0.000007908 -0.000033987 - 2 6 0.000007300 -0.000013279 0.000044000 - 3 6 -0.000028667 0.000000301 0.000006332 - 4 1 -0.000019143 0.000025408 0.000011283 - 5 1 0.000031317 -0.000007779 0.000026822 - 6 1 -0.000023004 -0.000028993 -0.000004315 - 7 1 -0.000035275 0.000008420 -0.000036800 - 8 1 0.000001163 0.000003241 -0.000001049 - 9 1 0.000040873 -0.000009382 0.000042522 - 10 1 0.000013953 0.000014155 -0.000054809 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000054809 RMS 0.000024707 - Leave Link 716 at Sat Jun 26 11:04:00 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000059587 RMS 0.000020349 - Search for a saddle point. - Step number 25 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 9 12 13 14 15 - 16 17 18 19 20 - 21 22 23 24 25 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 - Eigenvalues --- -0.00012 -0.00000 0.00002 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14291 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33425 0.33593 0.34115 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 0.99224 0.07143 0.07128 0.07121 -0.01166 - D2 D1 D4 D3 D6 - 1 -0.00321 -0.00321 -0.00308 -0.00308 -0.00296 - Eigenvalue 2 is -2.28D-06 should be greater than 0.000000 Eigenvector: - R9 D8 D7 D9 A13 - 1 0.94921 0.18096 0.18096 0.18093 -0.02785 - D1 D3 D2 D5 D4 - 1 0.00016 0.00016 0.00015 0.00015 0.00015 - RFO step: Lambda0=1.018749081D-07 Lambda=-4.99926988D-06. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.039 - Iteration 1 RMS(Cart)= 0.00849022 RMS(Int)= 0.00001752 - Iteration 2 RMS(Cart)= 0.00003401 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 3.89D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83537 0.00000 0.00000 0.00000 0.00000 2.83538 - R2 2.07074 -0.00003 0.00000 -0.00000 -0.00000 2.07073 - R3 2.06474 -0.00004 0.00000 -0.00001 -0.00001 2.06474 - R4 2.07072 -0.00003 0.00000 -0.00000 -0.00000 2.07072 - R5 2.51219 -0.00003 0.00000 -0.00000 -0.00000 2.51219 - R6 2.05779 -0.00005 0.00000 -0.00001 -0.00001 2.05779 - R7 2.05276 -0.00006 0.00000 -0.00001 -0.00001 2.05275 - R8 2.04894 -0.00006 0.00000 -0.00001 -0.00001 2.04893 - R9 9.01159 0.00000 0.00000 0.04992 0.04992 9.06150 - A1 1.93825 0.00000 0.00000 0.00000 0.00000 1.93825 - A2 1.94699 -0.00000 0.00000 -0.00000 -0.00000 1.94699 - A3 1.93828 0.00000 0.00000 -0.00000 -0.00000 1.93827 - A4 1.88835 -0.00000 0.00000 0.00000 0.00000 1.88835 - A5 1.86042 0.00000 0.00000 0.00000 0.00000 1.86042 - A6 1.88838 -0.00000 0.00000 -0.00000 -0.00000 1.88838 - A7 2.18698 -0.00000 0.00000 -0.00000 -0.00000 2.18698 - A8 2.02316 0.00000 0.00000 0.00000 0.00000 2.02316 - A9 2.07304 0.00000 0.00000 0.00000 0.00000 2.07305 - A10 2.12216 0.00000 0.00000 -0.00000 -0.00000 2.12216 - A11 2.12339 0.00000 0.00000 0.00000 0.00000 2.12339 - A12 2.03763 -0.00000 0.00000 -0.00000 -0.00000 2.03763 - A13 2.51482 0.00000 0.00000 -0.00245 -0.00245 2.51237 - D1 -2.10774 -0.00000 0.00000 -0.00002 -0.00002 -2.10776 - D2 1.03384 -0.00000 0.00000 -0.00002 -0.00002 1.03382 - D3 0.00032 -0.00000 0.00000 -0.00002 -0.00002 0.00030 - D4 -3.14129 -0.00000 0.00000 -0.00002 -0.00002 -3.14130 - D5 2.10843 -0.00000 0.00000 -0.00002 -0.00002 2.10841 - D6 -1.03318 -0.00000 0.00000 -0.00002 -0.00002 -1.03320 - D7 -2.32112 0.00000 0.00000 0.00886 0.00886 -2.31226 - D8 1.84864 -0.00000 0.00000 0.00886 0.00886 1.85750 - D9 -0.17878 0.00000 0.00000 0.00886 0.00886 -0.16992 - D10 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 - D11 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14158 - D12 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 - D13 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 - Item Value Threshold Converged? - Maximum Force 0.000060 0.000015 NO - RMS Force 0.000020 0.000010 NO - Maximum Displacement 0.038857 0.000060 NO - RMS Displacement 0.008495 0.000040 NO - Predicted change in Energy=-1.932373D-07 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:04:00 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.313846 -0.374855 -0.285415 - 2 6 0 -0.219033 -0.729046 1.071727 - 3 6 0 -1.506072 -0.811908 1.394149 - 4 1 0 0.941718 -1.179567 -0.684110 - 5 1 0 -0.493548 -0.187537 -0.997334 - 6 1 0 0.944130 0.520333 -0.239538 - 7 1 0 0.527483 -0.930339 1.838521 - 8 1 0 1.807422 4.763573 -2.299398 - 9 1 0 -2.288687 -0.620562 0.665530 - 10 1 0 -1.825963 -1.073612 2.396534 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500416 0.000000 - 3 C 2.514767 1.329395 0.000000 - 4 H 1.095784 2.152505 3.232028 0.000000 - 5 H 1.092612 2.156294 2.670999 1.772631 0.000000 - 6 H 1.095775 2.152513 3.232227 1.757075 1.772640 - 7 H 2.205745 1.088935 2.084908 2.568536 3.104245 - 8 H 5.717546 6.755728 7.463747 6.219285 5.612782 - 9 H 2.781699 2.111926 1.086271 3.545354 2.484986 - 10 H 3.501414 2.110939 1.084250 4.142663 3.752173 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568341 0.000000 - 8 H 4.795141 7.154107 0.000000 - 9 H 3.545687 3.066380 7.386326 0.000000 - 10 H 4.142820 2.422936 8.326223 1.848173 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 5.28D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.878822 -0.543731 0.279651 - 2 6 0 0.435007 -0.243635 -0.379926 - 3 6 0 1.359818 0.586492 0.092201 - 4 1 0 -0.973009 -1.612757 0.501137 - 5 1 0 -0.994341 0.009841 1.214539 - 6 1 0 -1.717104 -0.285133 -0.376957 - 7 1 0 0.624236 -0.759130 -1.320265 - 8 1 0 -5.945809 1.968248 -0.560546 - 9 1 0 1.218696 1.124228 1.025426 - 10 1 0 2.291314 0.759942 -0.434892 - --------------------------------------------------------------------- - Rotational constants (GHZ): 20.5850525 5.6445110 5.1459184 - Leave Link 202 at Sat Jun 26 11:04:00 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.6798793215 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:04:00 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:04:00 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:04:00 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999998 -0.001693 -0.000057 -0.001061 Ang= -0.23 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462692979515 - Leave Link 401 at Sat Jun 26 11:04:00 2021, MaxMem= 3355443200 cpu: 2.7 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446193857552 - DIIS: error= 2.62D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446193857552 IErMin= 1 ErrMin= 2.62D-04 - ErrMax= 2.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-05 BMatP= 1.54D-05 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=2.13D-05 MaxDP=3.14D-04 OVMax= 1.05D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446200880694 Delta-E= -0.000007023142 Rises=F Damp=F - DIIS: error= 3.59D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446200880694 IErMin= 2 ErrMin= 3.59D-05 - ErrMax= 3.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-07 BMatP= 1.54D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.779D-01 0.108D+01 - Coeff: -0.779D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.220 Goal= None Shift= 0.000 - RMSDP=2.88D-06 MaxDP=3.87D-05 DE=-7.02D-06 OVMax= 1.65D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446201924092 Delta-E= -0.000001043397 Rises=F Damp=F - DIIS: error= 4.90D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446201924092 IErMin= 1 ErrMin= 4.90D-06 - ErrMax= 4.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-09 BMatP= 5.89D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.220 Goal= None Shift= 0.000 - RMSDP=2.88D-06 MaxDP=3.87D-05 DE=-1.04D-06 OVMax= 4.40D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446201923561 Delta-E= 0.000000000530 Rises=F Damp=F - DIIS: error= 9.64D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -118.446201924092 IErMin= 1 ErrMin= 4.90D-06 - ErrMax= 9.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 5.89D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.584D+00 0.416D+00 - Coeff: 0.584D+00 0.416D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.220 Goal= None Shift= 0.000 - RMSDP=3.97D-07 MaxDP=8.42D-06 DE= 5.30D-10 OVMax= 3.43D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446201926179 Delta-E= -0.000000002618 Rises=F Damp=F - DIIS: error= 2.02D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446201926179 IErMin= 3 ErrMin= 2.02D-06 - ErrMax= 2.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-10 BMatP= 5.89D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.668D-01 0.187D+00 0.746D+00 - Coeff: 0.668D-01 0.187D+00 0.746D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.220 Goal= None Shift= 0.000 - RMSDP=1.01D-07 MaxDP=1.93D-06 DE=-2.62D-09 OVMax= 6.93D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446201926313 Delta-E= -0.000000000134 Rises=F Damp=F - DIIS: error= 2.78D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446201926313 IErMin= 4 ErrMin= 2.78D-07 - ErrMax= 2.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-11 BMatP= 5.24D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.209D-01 0.403D-01 0.296D+00 0.685D+00 - Coeff: -0.209D-01 0.403D-01 0.296D+00 0.685D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.220 Goal= None Shift= 0.000 - RMSDP=2.90D-08 MaxDP=6.69D-07 DE=-1.34D-10 OVMax= 1.03D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446201926320 Delta-E= -0.000000000008 Rises=F Damp=F - DIIS: error= 8.74D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446201926320 IErMin= 5 ErrMin= 8.74D-08 - ErrMax= 8.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-12 BMatP= 3.50D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.137D-01 0.492D-02 0.807D-01 0.322D+00 0.606D+00 - Coeff: -0.137D-01 0.492D-02 0.807D-01 0.322D+00 0.606D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.220 Goal= None Shift= 0.000 - RMSDP=7.82D-09 MaxDP=1.72D-07 DE=-7.67D-12 OVMax= 2.83D-07 - - SCF Done: E(UB3LYP) = -118.446201926 A.U. after 7 cycles - NFock= 7 Conv=0.78D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178481727411D+02 PE=-4.191801144317D+02 EE= 1.102058604428D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:04:04 2021, MaxMem= 3355443200 cpu: 34.1 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:04:04 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:04:05 2021, MaxMem= 3355443200 cpu: 3.6 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:04:05 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:04:06 2021, MaxMem= 3355443200 cpu: 13.2 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.26773804D-01-7.92964426D-02-1.36245414D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000010999 0.000007601 -0.000032784 - 2 6 0.000007045 -0.000012780 0.000042362 - 3 6 -0.000027584 0.000000385 0.000006140 - 4 1 -0.000018383 0.000024486 0.000010814 - 5 1 0.000030026 -0.000007575 0.000025933 - 6 1 -0.000022181 -0.000028081 -0.000004147 - 7 1 -0.000033875 0.000008160 -0.000035428 - 8 1 0.000001148 0.000003330 -0.000001109 - 9 1 0.000039273 -0.000009077 0.000040917 - 10 1 0.000013532 0.000013550 -0.000052698 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000052698 RMS 0.000023783 - Leave Link 716 at Sat Jun 26 11:04:06 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000057270 RMS 0.000019576 - Search for a saddle point. - Step number 26 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 9 12 13 14 15 - 16 17 18 19 20 - 21 22 23 24 25 - 26 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 - Eigenvalues --- -0.00012 -0.00000 0.00002 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14291 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33425 0.33593 0.34115 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 0.99274 0.06907 0.06892 0.06885 -0.01180 - D2 D1 D4 D3 D6 - 1 -0.00320 -0.00320 -0.00307 -0.00307 -0.00296 - Eigenvalue 2 is -2.17D-06 should be greater than 0.000000 Eigenvector: - R9 D7 D8 D9 A13 - 1 0.94668 0.18536 0.18535 0.18530 -0.02736 - D1 D3 D2 D4 D5 - 1 0.00022 0.00021 0.00021 0.00020 0.00020 - RFO step: Lambda0=9.315805735D-08 Lambda=-5.03496179D-06. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.040 - Iteration 1 RMS(Cart)= 0.00854523 RMS(Int)= 0.00001778 - Iteration 2 RMS(Cart)= 0.00003485 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 3.90D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83538 0.00000 0.00000 0.00000 0.00000 2.83538 - R2 2.07073 -0.00003 0.00000 -0.00000 -0.00000 2.07073 - R3 2.06474 -0.00004 0.00000 -0.00001 -0.00001 2.06473 - R4 2.07072 -0.00003 0.00000 -0.00000 -0.00000 2.07071 - R5 2.51219 -0.00003 0.00000 -0.00000 -0.00000 2.51219 - R6 2.05779 -0.00005 0.00000 -0.00001 -0.00001 2.05778 - R7 2.05275 -0.00006 0.00000 -0.00001 -0.00001 2.05275 - R8 2.04893 -0.00006 0.00000 -0.00001 -0.00001 2.04893 - R9 9.06150 0.00000 0.00000 0.04992 0.04992 9.11142 - A1 1.93825 0.00000 0.00000 0.00000 0.00000 1.93825 - A2 1.94699 -0.00000 0.00000 -0.00000 -0.00000 1.94699 - A3 1.93827 0.00000 0.00000 -0.00000 -0.00000 1.93827 - A4 1.88835 -0.00000 0.00000 0.00000 0.00000 1.88835 - A5 1.86042 0.00000 0.00000 0.00000 0.00000 1.86043 - A6 1.88838 -0.00000 0.00000 0.00000 0.00000 1.88838 - A7 2.18698 -0.00000 0.00000 -0.00000 -0.00000 2.18698 - A8 2.02316 0.00000 0.00000 0.00000 0.00000 2.02316 - A9 2.07305 0.00000 0.00000 0.00000 0.00000 2.07305 - A10 2.12216 0.00000 0.00000 -0.00000 -0.00000 2.12216 - A11 2.12339 0.00000 0.00000 0.00000 0.00000 2.12340 - A12 2.03763 -0.00000 0.00000 -0.00000 -0.00000 2.03763 - A13 2.51237 0.00000 0.00000 -0.00240 -0.00240 2.50997 - D1 -2.10776 -0.00000 0.00000 -0.00002 -0.00002 -2.10778 - D2 1.03382 -0.00000 0.00000 -0.00002 -0.00002 1.03380 - D3 0.00030 -0.00000 0.00000 -0.00002 -0.00002 0.00028 - D4 -3.14130 -0.00000 0.00000 -0.00002 -0.00002 -3.14132 - D5 2.10841 -0.00000 0.00000 -0.00002 -0.00002 2.10839 - D6 -1.03320 -0.00000 0.00000 -0.00002 -0.00002 -1.03322 - D7 -2.31226 0.00000 0.00000 0.00910 0.00910 -2.30316 - D8 1.85750 -0.00000 0.00000 0.00909 0.00909 1.86659 - D9 -0.16992 0.00000 0.00000 0.00909 0.00909 -0.16083 - D10 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 - D11 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 - D12 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 - D13 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 - Item Value Threshold Converged? - Maximum Force 0.000057 0.000015 NO - RMS Force 0.000020 0.000010 NO - Maximum Displacement 0.038974 0.000060 NO - RMS Displacement 0.008550 0.000040 NO - Predicted change in Energy=-1.996302D-07 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:04:06 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.315075 -0.380220 -0.284683 - 2 6 0 -0.219514 -0.731571 1.072527 - 3 6 0 -1.506949 -0.809835 1.394513 - 4 1 0 0.940388 -1.187344 -0.682515 - 5 1 0 -0.491412 -0.190738 -0.997053 - 6 1 0 0.948345 0.512878 -0.239250 - 7 1 0 0.526023 -0.934797 1.839759 - 8 1 0 1.806081 4.784197 -2.305051 - 9 1 0 -2.288630 -0.616403 0.665447 - 10 1 0 -1.828110 -1.069688 2.396971 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500417 0.000000 - 3 C 2.514764 1.329394 0.000000 - 4 H 1.095782 2.152505 3.232030 0.000000 - 5 H 1.092609 2.156290 2.670989 1.772628 0.000000 - 6 H 1.095773 2.152512 3.232216 1.757073 1.772637 - 7 H 2.205744 1.088932 2.084906 2.568531 3.104239 - 8 H 5.742490 6.777519 7.480383 6.248308 5.633765 - 9 H 2.781691 2.111922 1.086268 3.545354 2.484972 - 10 H 3.501410 2.110937 1.084246 4.142664 3.752161 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568346 0.000000 - 8 H 4.821556 7.178084 0.000000 - 9 H 3.545667 3.066374 7.399796 0.000000 - 10 H 4.142810 2.422936 8.341721 1.848167 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 5.39D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.875894 -0.549949 0.278153 - 2 6 0 0.436670 -0.242275 -0.380455 - 3 6 0 1.357413 0.591248 0.093633 - 4 1 0 -0.965082 -1.619863 0.497395 - 5 1 0 -0.994262 0.001130 1.214153 - 6 1 0 -1.715220 -0.293951 -0.378137 - 7 1 0 0.628580 -0.754926 -1.321801 - 8 1 0 -5.964870 1.976890 -0.554671 - 9 1 0 1.213501 1.126379 1.027925 - 10 1 0 2.288213 0.770197 -0.432846 - --------------------------------------------------------------------- - Rotational constants (GHZ): 20.4190062 5.6402175 5.1315058 - Leave Link 202 at Sat Jun 26 11:04:06 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.6732457385 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:04:06 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:04:07 2021, MaxMem= 3355443200 cpu: 1.1 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:04:07 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999998 -0.001731 -0.000057 -0.001070 Ang= -0.23 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462693970370 - Leave Link 401 at Sat Jun 26 11:04:07 2021, MaxMem= 3355443200 cpu: 2.7 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446193544593 - DIIS: error= 2.66D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446193544593 IErMin= 1 ErrMin= 2.66D-04 - ErrMax= 2.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-05 BMatP= 1.58D-05 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.66D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=2.16D-05 MaxDP=3.17D-04 OVMax= 1.06D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446200755895 Delta-E= -0.000007211303 Rises=F Damp=F - DIIS: error= 3.61D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446200755895 IErMin= 2 ErrMin= 3.61D-05 - ErrMax= 3.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 1.58D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.778D-01 0.108D+01 - Coeff: -0.778D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.220 Goal= None Shift= 0.000 - RMSDP=2.91D-06 MaxDP=3.90D-05 DE=-7.21D-06 OVMax= 1.67D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446202110341 Delta-E= -0.000001354446 Rises=F Damp=F - DIIS: error= 4.91D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446202110341 IErMin= 1 ErrMin= 4.91D-06 - ErrMax= 4.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-09 BMatP= 5.98D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.221 Goal= None Shift= 0.000 - RMSDP=2.91D-06 MaxDP=3.90D-05 DE=-1.35D-06 OVMax= 4.43D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446202109825 Delta-E= 0.000000000516 Rises=F Damp=F - DIIS: error= 9.68D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -118.446202110341 IErMin= 1 ErrMin= 4.91D-06 - ErrMax= 9.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 5.98D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.583D+00 0.417D+00 - Coeff: 0.583D+00 0.417D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.221 Goal= None Shift= 0.000 - RMSDP=4.00D-07 MaxDP=8.46D-06 DE= 5.16D-10 OVMax= 3.45D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446202112463 Delta-E= -0.000000002638 Rises=F Damp=F - DIIS: error= 2.06D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446202112463 IErMin= 3 ErrMin= 2.06D-06 - ErrMax= 2.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-10 BMatP= 5.98D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.692D-01 0.189D+00 0.741D+00 - Coeff: 0.692D-01 0.189D+00 0.741D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.221 Goal= None Shift= 0.000 - RMSDP=1.02D-07 MaxDP=1.96D-06 DE=-2.64D-09 OVMax= 7.04D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446202112601 Delta-E= -0.000000000138 Rises=F Damp=F - DIIS: error= 2.78D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446202112601 IErMin= 4 ErrMin= 2.78D-07 - ErrMax= 2.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-11 BMatP= 5.42D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.207D-01 0.405D-01 0.292D+00 0.688D+00 - Coeff: -0.207D-01 0.405D-01 0.292D+00 0.688D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.221 Goal= None Shift= 0.000 - RMSDP=2.92D-08 MaxDP=6.70D-07 DE=-1.38D-10 OVMax= 1.03D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446202112609 Delta-E= -0.000000000008 Rises=F Damp=F - DIIS: error= 8.91D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446202112609 IErMin= 5 ErrMin= 8.91D-08 - ErrMax= 8.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-12 BMatP= 3.54D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.138D-01 0.477D-02 0.796D-01 0.324D+00 0.605D+00 - Coeff: -0.138D-01 0.477D-02 0.796D-01 0.324D+00 0.605D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.221 Goal= None Shift= 0.000 - RMSDP=7.95D-09 MaxDP=1.74D-07 DE=-8.30D-12 OVMax= 2.88D-07 - - SCF Done: E(UB3LYP) = -118.446202113 A.U. after 7 cycles - NFock= 7 Conv=0.79D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178481984881D+02 PE=-4.191668701399D+02 EE= 1.101992238007D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:04:11 2021, MaxMem= 3355443200 cpu: 32.9 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:04:11 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:04:11 2021, MaxMem= 3355443200 cpu: 3.6 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:04:11 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:04:13 2021, MaxMem= 3355443200 cpu: 12.5 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.26358917D-01-7.98781843D-02-1.38189836D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000010542 0.000007325 -0.000031587 - 2 6 0.000006777 -0.000012286 0.000040728 - 3 6 -0.000026486 0.000000459 0.000005956 - 4 1 -0.000017639 0.000023558 0.000010337 - 5 1 0.000028728 -0.000007362 0.000025050 - 6 1 -0.000021357 -0.000027099 -0.000004036 - 7 1 -0.000032472 0.000007887 -0.000034057 - 8 1 0.000001116 0.000003333 -0.000001123 - 9 1 0.000037678 -0.000008760 0.000039317 - 10 1 0.000013112 0.000012946 -0.000050585 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000050585 RMS 0.000022857 - Leave Link 716 at Sat Jun 26 11:04:13 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000054952 RMS 0.000018803 - Search for a saddle point. - Step number 27 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 13 14 15 16 17 - 18 19 20 21 22 - 23 24 25 26 27 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 - Eigenvalues --- -0.00012 -0.00000 0.00002 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14291 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33425 0.33593 0.34115 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 -0.99353 -0.06541 -0.06526 -0.06519 0.00743 - D1 D2 D3 D4 D5 - 1 0.00323 0.00323 0.00310 0.00310 0.00298 - Eigenvalue 2 is -3.31D-07 should be greater than 0.000000 Eigenvector: - R9 D7 D8 D9 A13 - 1 0.93728 0.20042 0.20039 0.20033 -0.03248 - D1 D3 D2 D5 D4 - 1 0.00043 0.00040 0.00040 0.00040 0.00038 - RFO step: Lambda0=8.736123666D-08 Lambda=-3.96671211D-06. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.051 - Iteration 1 RMS(Cart)= 0.00872393 RMS(Int)= 0.00002122 - Iteration 2 RMS(Cart)= 0.00004140 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 3.88D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83538 0.00000 0.00000 0.00000 0.00000 2.83538 - R2 2.07073 -0.00003 0.00000 -0.00000 -0.00000 2.07072 - R3 2.06473 -0.00004 0.00000 -0.00001 -0.00001 2.06473 - R4 2.07071 -0.00003 0.00000 -0.00000 -0.00000 2.07071 - R5 2.51219 -0.00003 0.00000 -0.00000 -0.00000 2.51219 - R6 2.05778 -0.00005 0.00000 -0.00001 -0.00001 2.05778 - R7 2.05275 -0.00005 0.00000 -0.00001 -0.00001 2.05274 - R8 2.04893 -0.00005 0.00000 -0.00001 -0.00001 2.04892 - R9 9.11142 0.00000 0.00000 0.04989 0.04989 9.16131 - A1 1.93825 0.00000 0.00000 0.00000 0.00000 1.93826 - A2 1.94699 -0.00000 0.00000 -0.00001 -0.00001 1.94698 - A3 1.93827 0.00000 0.00000 -0.00000 -0.00000 1.93827 - A4 1.88835 -0.00000 0.00000 0.00000 0.00000 1.88835 - A5 1.86043 0.00000 0.00000 0.00000 0.00000 1.86043 - A6 1.88838 -0.00000 0.00000 0.00000 0.00000 1.88838 - A7 2.18698 -0.00000 0.00000 -0.00001 -0.00001 2.18697 - A8 2.02316 0.00000 0.00000 0.00000 0.00000 2.02316 - A9 2.07305 0.00000 0.00000 0.00000 0.00000 2.07305 - A10 2.12216 0.00000 0.00000 -0.00000 -0.00000 2.12215 - A11 2.12340 0.00000 0.00000 0.00000 0.00000 2.12340 - A12 2.03763 -0.00000 0.00000 -0.00000 -0.00000 2.03763 - A13 2.50997 0.00000 0.00000 -0.00290 -0.00290 2.50708 - D1 -2.10778 -0.00000 0.00000 -0.00001 -0.00001 -2.10779 - D2 1.03380 -0.00000 0.00000 -0.00001 -0.00001 1.03379 - D3 0.00028 -0.00000 0.00000 -0.00001 -0.00001 0.00027 - D4 -3.14132 -0.00000 0.00000 -0.00001 -0.00001 -3.14133 - D5 2.10839 -0.00000 0.00000 -0.00002 -0.00002 2.10837 - D6 -1.03322 -0.00000 0.00000 -0.00002 -0.00002 -1.03323 - D7 -2.30316 0.00000 0.00000 0.00969 0.00969 -2.29347 - D8 1.86659 -0.00000 0.00000 0.00969 0.00969 1.87628 - D9 -0.16083 0.00000 0.00000 0.00968 0.00968 -0.15115 - D10 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 - D11 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 - D12 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 - D13 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 - Item Value Threshold Converged? - Maximum Force 0.000055 0.000015 NO - RMS Force 0.000019 0.000010 NO - Maximum Displacement 0.038753 0.000060 NO - RMS Displacement 0.008731 0.000040 NO - Predicted change in Energy=-1.976740D-07 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:04:13 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.316508 -0.385767 -0.283928 - 2 6 0 -0.219965 -0.734172 1.073299 - 3 6 0 -1.507821 -0.807419 1.394778 - 4 1 0 0.938996 -1.195483 -0.680919 - 5 1 0 -0.488966 -0.193806 -0.996774 - 6 1 0 0.953059 0.505011 -0.238853 - 7 1 0 0.524478 -0.939627 1.840995 - 8 1 0 1.803845 4.804704 -2.310441 - 9 1 0 -2.288456 -0.611594 0.665235 - 10 1 0 -1.830383 -1.065367 2.397274 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500417 0.000000 - 3 C 2.514760 1.329393 0.000000 - 4 H 1.095780 2.152505 3.232030 0.000000 - 5 H 1.092606 2.156284 2.670975 1.772625 0.000000 - 6 H 1.095771 2.152511 3.232205 1.757071 1.772633 - 7 H 2.205744 1.088928 2.084905 2.568528 3.104232 - 8 H 5.767142 6.798871 7.496112 6.277384 5.654008 - 9 H 2.781680 2.111918 1.086265 3.545349 2.484952 - 10 H 3.501405 2.110935 1.084243 4.142664 3.752144 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568351 0.000000 - 8 H 4.847956 7.201981 0.000000 - 9 H 3.545645 3.066368 7.412008 0.000000 - 10 H 4.142801 2.422938 8.356310 1.848161 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 5.13D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.872905 -0.556334 0.276627 - 2 6 0 0.438410 -0.241049 -0.380868 - 3 6 0 1.354777 0.596258 0.095025 - 4 1 0 -0.956879 -1.627039 0.494048 - 5 1 0 -0.994422 -0.007410 1.213486 - 6 1 0 -1.713197 -0.303410 -0.379616 - 7 1 0 0.633294 -0.751176 -1.322970 - 8 1 0 -5.983176 1.985964 -0.549067 - 9 1 0 1.207776 1.129114 1.030133 - 10 1 0 2.284912 0.780711 -0.430721 - --------------------------------------------------------------------- - Rotational constants (GHZ): 20.2471700 5.6371577 5.1173831 - Leave Link 202 at Sat Jun 26 11:04:13 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.6668164202 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:04:13 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:04:13 2021, MaxMem= 3355443200 cpu: 1.2 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:04:13 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.999998 -0.001636 -0.000028 -0.001087 Ang= -0.23 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462695379884 - Leave Link 401 at Sat Jun 26 11:04:14 2021, MaxMem= 3355443200 cpu: 2.7 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446192032015 - DIIS: error= 2.91D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446192032015 IErMin= 1 ErrMin= 2.91D-04 - ErrMax= 2.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-05 BMatP= 1.91D-05 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.91D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=2.37D-05 MaxDP=3.50D-04 OVMax= 1.16D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446200715775 Delta-E= -0.000008683759 Rises=F Damp=F - DIIS: error= 3.99D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446200715775 IErMin= 2 ErrMin= 3.99D-05 - ErrMax= 3.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-07 BMatP= 1.91D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.779D-01 0.108D+01 - Coeff: -0.779D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.220 Goal= None Shift= 0.000 - RMSDP=3.20D-06 MaxDP=4.31D-05 DE=-8.68D-06 OVMax= 1.84D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446202290967 Delta-E= -0.000001575192 Rises=F Damp=F - DIIS: error= 5.40D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446202290967 IErMin= 1 ErrMin= 5.40D-06 - ErrMax= 5.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-09 BMatP= 6.97D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.221 Goal= None Shift= 0.000 - RMSDP=3.20D-06 MaxDP=4.31D-05 DE=-1.58D-06 OVMax= 4.85D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446202290256 Delta-E= 0.000000000711 Rises=F Damp=F - DIIS: error= 1.06D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -118.446202290967 IErMin= 1 ErrMin= 5.40D-06 - ErrMax= 1.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-08 BMatP= 6.97D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.587D+00 0.413D+00 - Coeff: 0.587D+00 0.413D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.221 Goal= None Shift= 0.000 - RMSDP=4.36D-07 MaxDP=9.21D-06 DE= 7.11D-10 OVMax= 3.76D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446202293458 Delta-E= -0.000000003202 Rises=F Damp=F - DIIS: error= 2.13D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446202293458 IErMin= 3 ErrMin= 2.13D-06 - ErrMax= 2.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-10 BMatP= 6.97D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.718D-01 0.183D+00 0.745D+00 - Coeff: 0.718D-01 0.183D+00 0.745D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.221 Goal= None Shift= 0.000 - RMSDP=1.08D-07 MaxDP=2.11D-06 DE=-3.20D-09 OVMax= 7.34D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446202293609 Delta-E= -0.000000000151 Rises=F Damp=F - DIIS: error= 3.02D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446202293609 IErMin= 4 ErrMin= 3.02D-07 - ErrMax= 3.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-11 BMatP= 5.91D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.213D-01 0.377D-01 0.296D+00 0.688D+00 - Coeff: -0.213D-01 0.377D-01 0.296D+00 0.688D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.221 Goal= None Shift= 0.000 - RMSDP=3.12D-08 MaxDP=7.27D-07 DE=-1.51D-10 OVMax= 1.10D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446202293618 Delta-E= -0.000000000010 Rises=F Damp=F - DIIS: error= 9.55D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446202293618 IErMin= 5 ErrMin= 9.55D-08 - ErrMax= 9.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-12 BMatP= 4.17D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.145D-01 0.332D-02 0.780D-01 0.323D+00 0.611D+00 - Coeff: -0.145D-01 0.332D-02 0.780D-01 0.323D+00 0.611D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.221 Goal= None Shift= 0.000 - RMSDP=8.63D-09 MaxDP=1.86D-07 DE=-9.78D-12 OVMax= 3.14D-07 - - SCF Done: E(UB3LYP) = -118.446202294 A.U. after 7 cycles - NFock= 7 Conv=0.86D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178482268263D+02 PE=-4.191540382471D+02 EE= 1.101927927069D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:04:17 2021, MaxMem= 3355443200 cpu: 32.7 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:04:17 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:04:18 2021, MaxMem= 3355443200 cpu: 3.3 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:04:18 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:04:19 2021, MaxMem= 3355443200 cpu: 12.5 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.25921158D-01-8.04920823D-02-1.40069129D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000010027 0.000007031 -0.000030172 - 2 6 0.000006547 -0.000011726 0.000038839 - 3 6 -0.000025342 0.000000524 0.000005776 - 4 1 -0.000016818 0.000022485 0.000009806 - 5 1 0.000027290 -0.000007115 0.000024010 - 6 1 -0.000020426 -0.000025875 -0.000003983 - 7 1 -0.000030922 0.000007565 -0.000032534 - 8 1 0.000001064 0.000003210 -0.000001071 - 9 1 0.000035925 -0.000008393 0.000037566 - 10 1 0.000012655 0.000012294 -0.000048237 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000048237 RMS 0.000021817 - Leave Link 716 at Sat Jun 26 11:04:19 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000052406 RMS 0.000017942 - Search for a saddle point. - Step number 28 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 14 15 16 17 18 - 19 20 21 22 23 - 24 25 26 27 28 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00012 0.00000 0.00002 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14291 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33425 0.33593 0.34115 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 D2 - 1 0.99358 0.06527 0.06512 0.06505 -0.00319 - D1 D4 D3 D6 D5 - 1 -0.00319 -0.00307 -0.00306 -0.00295 -0.00295 - RFO step: Lambda0=8.216191888D-08 Lambda=-2.77356002D-06. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.071 - Iteration 1 RMS(Cart)= 0.00936151 RMS(Int)= 0.00003227 - Iteration 2 RMS(Cart)= 0.00006266 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 3.83D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83538 0.00000 0.00000 0.00000 0.00000 2.83538 - R2 2.07072 -0.00003 0.00000 -0.00001 -0.00001 2.07072 - R3 2.06473 -0.00004 0.00000 -0.00001 -0.00001 2.06472 - R4 2.07071 -0.00003 0.00000 -0.00001 -0.00001 2.07070 - R5 2.51219 -0.00002 0.00000 -0.00000 -0.00000 2.51219 - R6 2.05778 -0.00005 0.00000 -0.00001 -0.00001 2.05777 - R7 2.05274 -0.00005 0.00000 -0.00001 -0.00001 2.05274 - R8 2.04892 -0.00005 0.00000 -0.00001 -0.00001 2.04891 - R9 9.16131 0.00000 0.00000 0.04979 0.04979 9.21110 - A1 1.93826 0.00000 0.00000 0.00000 0.00000 1.93826 - A2 1.94698 -0.00000 0.00000 -0.00001 -0.00001 1.94697 - A3 1.93827 0.00000 0.00000 0.00000 0.00000 1.93827 - A4 1.88835 -0.00000 0.00000 0.00000 0.00000 1.88836 - A5 1.86043 0.00000 0.00000 0.00000 0.00000 1.86043 - A6 1.88838 -0.00000 0.00000 0.00000 0.00000 1.88838 - A7 2.18697 -0.00000 0.00000 -0.00001 -0.00001 2.18696 - A8 2.02316 0.00000 0.00000 0.00000 0.00000 2.02317 - A9 2.07305 0.00000 0.00000 0.00000 0.00000 2.07306 - A10 2.12215 0.00000 0.00000 -0.00000 -0.00000 2.12215 - A11 2.12340 0.00000 0.00000 0.00000 0.00000 2.12340 - A12 2.03763 -0.00000 0.00000 -0.00000 -0.00000 2.03763 - A13 2.50708 0.00000 0.00000 -0.00411 -0.00411 2.50296 - D1 -2.10779 -0.00000 0.00000 -0.00001 -0.00001 -2.10780 - D2 1.03379 -0.00000 0.00000 -0.00001 -0.00001 1.03378 - D3 0.00027 -0.00000 0.00000 -0.00001 -0.00001 0.00026 - D4 -3.14133 -0.00000 0.00000 -0.00001 -0.00001 -3.14134 - D5 2.10837 -0.00000 0.00000 -0.00002 -0.00002 2.10835 - D6 -1.03323 -0.00000 0.00000 -0.00001 -0.00001 -1.03325 - D7 -2.29347 0.00000 0.00000 0.01156 0.01156 -2.28191 - D8 1.87628 -0.00000 0.00000 0.01155 0.01155 1.88783 - D9 -0.15115 0.00000 0.00000 0.01155 0.01155 -0.13960 - D10 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 - D11 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 - D12 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 - D13 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 - Item Value Threshold Converged? - Maximum Force 0.000052 0.000015 NO - RMS Force 0.000018 0.000010 NO - Maximum Displacement 0.038322 0.000060 NO - RMS Displacement 0.009375 0.000040 NO - Predicted change in Energy=-1.886530D-07 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:04:19 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.318501 -0.391863 -0.283147 - 2 6 0 -0.220329 -0.736962 1.073992 - 3 6 0 -1.508689 -0.804043 1.394789 - 4 1 0 0.937456 -1.204685 -0.679304 - 5 1 0 -0.485686 -0.196613 -0.996548 - 6 1 0 0.959134 0.495990 -0.238257 - 7 1 0 0.522724 -0.945400 1.842224 - 8 1 0 1.799187 4.824983 -2.315026 - 9 1 0 -2.287995 -0.605041 0.664690 - 10 1 0 -1.833008 -1.059887 2.397254 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500419 0.000000 - 3 C 2.514754 1.329392 0.000000 - 4 H 1.095777 2.152505 3.232028 0.000000 - 5 H 1.092602 2.156276 2.670956 1.772621 0.000000 - 6 H 1.095769 2.152510 3.232194 1.757069 1.772628 - 7 H 2.205745 1.088924 2.084903 2.568528 3.104223 - 8 H 5.791066 6.819026 7.509375 6.306748 5.672342 - 9 H 2.781665 2.111912 1.086261 3.545338 2.484924 - 10 H 3.501399 2.110933 1.084239 4.142662 3.752121 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568358 0.000000 - 8 H 4.874304 7.225608 0.000000 - 9 H 3.545621 3.066361 7.420845 0.000000 - 10 H 4.142792 2.422941 8.368400 1.848154 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 4.84D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.869787 -0.563305 0.274948 - 2 6 0 0.440335 -0.240069 -0.381066 - 3 6 0 1.351553 0.601928 0.096434 - 4 1 0 -0.947957 -1.634662 0.491306 - 5 1 0 -0.995214 -0.015938 1.212198 - 6 1 0 -1.710888 -0.314481 -0.381819 - 7 1 0 0.638932 -0.748224 -1.323453 - 8 1 0 -5.999311 1.996807 -0.543743 - 9 1 0 1.200710 1.133086 1.031892 - 10 1 0 2.281114 0.792085 -0.428285 - --------------------------------------------------------------------- - Rotational constants (GHZ): 20.0557723 5.6374453 5.1040296 - Leave Link 202 at Sat Jun 26 11:04:19 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.6608280235 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:04:19 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:04:19 2021, MaxMem= 3355443200 cpu: 1.2 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:04:20 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.999998 -0.001544 0.000040 -0.001120 Ang= -0.22 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462697363635 - Leave Link 401 at Sat Jun 26 11:04:20 2021, MaxMem= 3355443200 cpu: 2.7 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446187357377 - DIIS: error= 3.60D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446187357377 IErMin= 1 ErrMin= 3.60D-04 - ErrMax= 3.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-05 BMatP= 2.95D-05 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.60D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=2.95D-05 MaxDP=4.36D-04 OVMax= 1.45D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446200759341 Delta-E= -0.000013401964 Rises=F Damp=F - DIIS: error= 4.99D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446200759341 IErMin= 2 ErrMin= 4.99D-05 - ErrMax= 4.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-07 BMatP= 2.95D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.779D-01 0.108D+01 - Coeff: -0.779D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.220 Goal= None Shift= 0.000 - RMSDP=3.99D-06 MaxDP=5.40D-05 DE=-1.34D-05 OVMax= 2.30D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446202459838 Delta-E= -0.000001700497 Rises=F Damp=F - DIIS: error= 6.75D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446202459838 IErMin= 1 ErrMin= 6.75D-06 - ErrMax= 6.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 1.01D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.221 Goal= None Shift= 0.000 - RMSDP=3.99D-06 MaxDP=5.40D-05 DE=-1.70D-06 OVMax= 6.01D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446202458473 Delta-E= 0.000000001365 Rises=F Damp=F - DIIS: error= 1.33D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -118.446202459838 IErMin= 1 ErrMin= 6.75D-06 - ErrMax= 1.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-08 BMatP= 1.01D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.595D+00 0.405D+00 - Coeff: 0.595D+00 0.405D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.221 Goal= None Shift= 0.000 - RMSDP=5.34D-07 MaxDP=1.13D-05 DE= 1.37D-09 OVMax= 4.60D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446202463496 Delta-E= -0.000000005023 Rises=F Damp=F - DIIS: error= 2.36D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446202463496 IErMin= 3 ErrMin= 2.36D-06 - ErrMax= 2.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D-10 BMatP= 1.01D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.786D-01 0.171D+00 0.751D+00 - Coeff: 0.786D-01 0.171D+00 0.751D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.221 Goal= None Shift= 0.000 - RMSDP=1.26D-07 MaxDP=2.48D-06 DE=-5.02D-09 OVMax= 8.26D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446202463688 Delta-E= -0.000000000193 Rises=F Damp=F - DIIS: error= 3.67D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446202463688 IErMin= 4 ErrMin= 3.67D-07 - ErrMax= 3.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-11 BMatP= 7.48D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.226D-01 0.314D-01 0.299D+00 0.692D+00 - Coeff: -0.226D-01 0.314D-01 0.299D+00 0.692D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.221 Goal= None Shift= 0.000 - RMSDP=3.71D-08 MaxDP=8.83D-07 DE=-1.93D-10 OVMax= 1.34D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446202463702 Delta-E= -0.000000000014 Rises=F Damp=F - DIIS: error= 1.15D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446202463702 IErMin= 5 ErrMin= 1.15D-07 - ErrMax= 1.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.08D-12 BMatP= 6.11D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.161D-01 0.314D-03 0.746D-01 0.322D+00 0.619D+00 - Coeff: -0.161D-01 0.314D-03 0.746D-01 0.322D+00 0.619D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.221 Goal= None Shift= 0.000 - RMSDP=1.05D-08 MaxDP=2.22D-07 DE=-1.40D-11 OVMax= 3.89D-07 - - Cycle 8 Pass 1 IDiag 1: - E= -118.446202463705 Delta-E= -0.000000000002 Rises=F Damp=F - DIIS: error= 1.53D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.446202463705 IErMin= 6 ErrMin= 1.53D-08 - ErrMax= 1.53D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.11D-14 BMatP= 7.08D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.266D-02-0.116D-02 0.457D-02 0.457D-01 0.131D+00 0.822D+00 - Coeff: -0.266D-02-0.116D-02 0.457D-02 0.457D-01 0.131D+00 0.822D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.221 Goal= None Shift= 0.000 - RMSDP=1.94D-09 MaxDP=2.71D-08 DE=-2.19D-12 OVMax= 5.55D-08 - - SCF Done: E(UB3LYP) = -118.446202464 A.U. after 8 cycles - NFock= 8 Conv=0.19D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178482595860D+02 PE=-4.191420899194D+02 EE= 1.101867998461D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:04:24 2021, MaxMem= 3355443200 cpu: 36.7 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:04:24 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:04:24 2021, MaxMem= 3355443200 cpu: 3.5 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:04:25 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:04:26 2021, MaxMem= 3355443200 cpu: 14.2 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.25422808D-01-8.11927725D-02-1.41929647D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000009368 0.000006610 -0.000028395 - 2 6 0.000006397 -0.000011041 0.000036502 - 3 6 -0.000024105 0.000000605 0.000005603 - 4 1 -0.000015854 0.000021202 0.000009190 - 5 1 0.000025597 -0.000006818 0.000022700 - 6 1 -0.000019294 -0.000024332 -0.000003941 - 7 1 -0.000029108 0.000007162 -0.000030745 - 8 1 0.000000999 0.000003015 -0.000000982 - 9 1 0.000033871 -0.000007943 0.000035530 - 10 1 0.000012129 0.000011541 -0.000045462 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000045462 RMS 0.000020577 - Leave Link 716 at Sat Jun 26 11:04:26 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000049425 RMS 0.000016919 - Search for a saddle point. - Step number 29 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 14 15 16 17 18 - 19 20 21 22 23 - 24 25 26 27 28 - 29 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00012 0.00000 0.00002 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14290 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33425 0.33593 0.34115 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 -0.99335 -0.06630 -0.06615 -0.06608 -0.00716 - D2 D1 D4 D3 D6 - 1 0.00315 0.00314 0.00302 0.00301 0.00290 - RFO step: Lambda0=7.413493061D-08 Lambda=-2.32940328D-06. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.083 - Iteration 1 RMS(Cart)= 0.01081935 RMS(Int)= 0.00005358 - Iteration 2 RMS(Cart)= 0.00010496 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 3.83D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83538 0.00000 0.00000 0.00000 0.00000 2.83538 - R2 2.07072 -0.00003 0.00000 -0.00001 -0.00001 2.07071 - R3 2.06472 -0.00004 0.00000 -0.00001 -0.00001 2.06471 - R4 2.07070 -0.00003 0.00000 -0.00001 -0.00001 2.07070 - R5 2.51219 -0.00002 0.00000 -0.00000 -0.00000 2.51219 - R6 2.05777 -0.00004 0.00000 -0.00001 -0.00001 2.05776 - R7 2.05274 -0.00005 0.00000 -0.00001 -0.00001 2.05273 - R8 2.04891 -0.00005 0.00000 -0.00001 -0.00001 2.04891 - R9 9.21110 0.00000 0.00000 0.04963 0.04963 9.26073 - A1 1.93826 0.00000 0.00000 0.00000 0.00000 1.93826 - A2 1.94697 -0.00000 0.00000 -0.00001 -0.00001 1.94696 - A3 1.93827 0.00000 0.00000 0.00000 0.00000 1.93828 - A4 1.88836 -0.00000 0.00000 0.00000 0.00000 1.88836 - A5 1.86043 0.00000 0.00000 0.00000 0.00000 1.86044 - A6 1.88838 -0.00000 0.00000 0.00000 0.00000 1.88838 - A7 2.18696 -0.00000 0.00000 -0.00001 -0.00001 2.18695 - A8 2.02317 0.00000 0.00000 0.00001 0.00001 2.02317 - A9 2.07306 0.00000 0.00000 0.00001 0.00001 2.07306 - A10 2.12215 0.00000 0.00000 -0.00000 -0.00000 2.12215 - A11 2.12340 0.00000 0.00000 0.00001 0.00001 2.12341 - A12 2.03763 -0.00000 0.00000 -0.00000 -0.00000 2.03763 - A13 2.50296 0.00000 0.00000 -0.00546 -0.00546 2.49750 - D1 -2.10780 -0.00000 0.00000 -0.00000 -0.00000 -2.10780 - D2 1.03378 -0.00000 0.00000 0.00000 0.00000 1.03378 - D3 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00025 - D4 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 - D5 2.10835 -0.00000 0.00000 -0.00001 -0.00001 2.10834 - D6 -1.03325 -0.00000 0.00000 -0.00001 -0.00001 -1.03325 - D7 -2.28191 0.00000 0.00000 0.01535 0.01535 -2.26656 - D8 1.88783 -0.00000 0.00000 0.01534 0.01534 1.90317 - D9 -0.13960 0.00000 0.00000 0.01534 0.01534 -0.12426 - D10 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 - D11 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 - D12 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 - D13 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 - Item Value Threshold Converged? - Maximum Force 0.000049 0.000015 NO - RMS Force 0.000017 0.000010 NO - Maximum Displacement 0.038344 0.000060 NO - RMS Displacement 0.010851 0.000040 NO - Predicted change in Energy=-1.825673D-07 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:04:26 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.321334 -0.399202 -0.282546 - 2 6 0 -0.220521 -0.739839 1.074517 - 3 6 0 -1.509492 -0.798908 1.394435 - 4 1 0 0.935690 -1.216072 -0.677527 - 5 1 0 -0.481165 -0.199792 -0.996689 - 6 1 0 0.967234 0.484841 -0.237999 - 7 1 0 0.520714 -0.952028 1.843472 - 8 1 0 1.790626 4.845274 -2.317471 - 9 1 0 -2.287055 -0.595900 0.663587 - 10 1 0 -1.836068 -1.051895 2.396886 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500420 0.000000 - 3 C 2.514746 1.329391 0.000000 - 4 H 1.095774 2.152505 3.232022 0.000000 - 5 H 1.092598 2.156266 2.670930 1.772617 0.000000 - 6 H 1.095766 2.152511 3.232185 1.757067 1.772623 - 7 H 2.205747 1.088920 2.084902 2.568533 3.104213 - 8 H 5.814144 6.836943 7.518365 6.337211 5.688426 - 9 H 2.781646 2.111905 1.086258 3.545319 2.484886 - 10 H 3.501392 2.110931 1.084234 4.142658 3.752092 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568364 0.000000 - 8 H 4.900567 7.248092 0.000000 - 9 H 3.545597 3.066354 7.424323 0.000000 - 10 H 4.142786 2.422945 8.375838 1.848147 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 5.47D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.866330 -0.571690 0.272853 - 2 6 0 0.442412 -0.239043 -0.381212 - 3 6 0 1.347317 0.608654 0.098200 - 4 1 0 -0.937549 -1.643739 0.488165 - 5 1 0 -0.996616 -0.026017 1.210423 - 6 1 0 -1.708259 -0.327950 -0.384755 - 7 1 0 0.645626 -0.745002 -1.323792 - 8 1 0 -6.011535 2.011692 -0.537866 - 9 1 0 1.191698 1.137939 1.033933 - 10 1 0 2.276238 0.805552 -0.425155 - --------------------------------------------------------------------- - Rotational constants (GHZ): 19.8239155 5.6436277 5.0922372 - Leave Link 202 at Sat Jun 26 11:04:26 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.6554885163 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:04:26 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:04:26 2021, MaxMem= 3355443200 cpu: 1.2 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:04:26 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.999998 -0.001810 0.000121 -0.001171 Ang= -0.25 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462699614181 - Leave Link 401 at Sat Jun 26 11:04:27 2021, MaxMem= 3355443200 cpu: 2.8 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446178355097 - DIIS: error= 4.66D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446178355097 IErMin= 1 ErrMin= 4.66D-04 - ErrMax= 4.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-05 BMatP= 4.94D-05 - IDIUse=3 WtCom= 9.95D-01 WtEn= 4.66D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=3.82D-05 MaxDP=5.65D-04 OVMax= 1.88D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446200804916 Delta-E= -0.000022449819 Rises=F Damp=F - DIIS: error= 6.43D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446200804916 IErMin= 2 ErrMin= 6.43D-05 - ErrMax= 6.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-07 BMatP= 4.94D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.779D-01 0.108D+01 - Coeff: -0.779D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.221 Goal= None Shift= 0.000 - RMSDP=5.15D-06 MaxDP=6.98D-05 DE=-2.24D-05 OVMax= 2.97D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446202610683 Delta-E= -0.000001805767 Rises=F Damp=F - DIIS: error= 8.70D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446202610683 IErMin= 1 ErrMin= 8.70D-06 - ErrMax= 8.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-08 BMatP= 1.62D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.222 Goal= None Shift= 0.000 - RMSDP=5.15D-06 MaxDP=6.98D-05 DE=-1.81D-06 OVMax= 7.68D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446202608157 Delta-E= 0.000000002526 Rises=F Damp=F - DIIS: error= 1.71D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -118.446202610683 IErMin= 1 ErrMin= 8.70D-06 - ErrMax= 1.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-08 BMatP= 1.62D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.600D+00 0.400D+00 - Coeff: 0.600D+00 0.400D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.222 Goal= None Shift= 0.000 - RMSDP=6.82D-07 MaxDP=1.44D-05 DE= 2.53D-09 OVMax= 5.85D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446202616530 Delta-E= -0.000000008373 Rises=F Damp=F - DIIS: error= 2.84D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446202616530 IErMin= 3 ErrMin= 2.84D-06 - ErrMax= 2.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 1.62D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.909D-01 0.166D+00 0.743D+00 - Coeff: 0.909D-01 0.166D+00 0.743D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.222 Goal= None Shift= 0.000 - RMSDP=1.58D-07 MaxDP=3.07D-06 DE=-8.37D-09 OVMax= 1.00D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446202616815 Delta-E= -0.000000000285 Rises=F Damp=F - DIIS: error= 4.51D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446202616815 IErMin= 4 ErrMin= 4.51D-07 - ErrMax= 4.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.45D-11 BMatP= 1.11D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.229D-01 0.260D-01 0.290D+00 0.707D+00 - Coeff: -0.229D-01 0.260D-01 0.290D+00 0.707D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.222 Goal= None Shift= 0.000 - RMSDP=4.64D-08 MaxDP=1.11D-06 DE=-2.85D-10 OVMax= 1.74D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446202616839 Delta-E= -0.000000000023 Rises=F Damp=F - DIIS: error= 1.50D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446202616839 IErMin= 5 ErrMin= 1.50D-07 - ErrMax= 1.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-11 BMatP= 9.45D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.179D-01-0.259D-02 0.686D-01 0.331D+00 0.621D+00 - Coeff: -0.179D-01-0.259D-02 0.686D-01 0.331D+00 0.621D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.222 Goal= None Shift= 0.000 - RMSDP=1.35D-08 MaxDP=2.87D-07 DE=-2.32D-11 OVMax= 5.10D-07 - - Cycle 8 Pass 1 IDiag 1: - E= -118.446202616842 Delta-E= -0.000000000003 Rises=F Damp=F - DIIS: error= 1.93D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.446202616842 IErMin= 6 ErrMin= 1.93D-08 - ErrMax= 1.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-13 BMatP= 1.20D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.368D-02-0.151D-02 0.729D-02 0.604D-01 0.150D+00 0.787D+00 - Coeff: -0.368D-02-0.151D-02 0.729D-02 0.604D-01 0.150D+00 0.787D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.222 Goal= None Shift= 0.000 - RMSDP=2.31D-09 MaxDP=3.31D-08 DE=-3.18D-12 OVMax= 6.70D-08 - - SCF Done: E(UB3LYP) = -118.446202617 A.U. after 8 cycles - NFock= 8 Conv=0.23D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178482938569D+02 PE=-4.191314475165D+02 EE= 1.101814625265D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:04:31 2021, MaxMem= 3355443200 cpu: 41.1 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:04:31 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:04:32 2021, MaxMem= 3355443200 cpu: 3.8 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:04:32 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:04:33 2021, MaxMem= 3355443200 cpu: 13.4 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.24821821D-01-8.20306090D-02-1.44221308D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000008631 0.000006216 -0.000026541 - 2 6 0.000006265 -0.000010307 0.000034073 - 3 6 -0.000022884 0.000000698 0.000005419 - 4 1 -0.000014804 0.000019823 0.000008510 - 5 1 0.000023818 -0.000006524 0.000021354 - 6 1 -0.000018133 -0.000022727 -0.000003911 - 7 1 -0.000027215 0.000006738 -0.000028885 - 8 1 0.000000931 0.000002807 -0.000000887 - 9 1 0.000031771 -0.000007471 0.000033449 - 10 1 0.000011619 0.000010746 -0.000042582 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000042582 RMS 0.000019293 - Leave Link 716 at Sat Jun 26 11:04:33 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000046369 RMS 0.000015857 - Search for a saddle point. - Step number 30 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 15 16 17 19 20 - 21 22 23 24 25 - 26 27 28 29 30 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00012 0.00000 0.00002 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14290 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33425 0.33593 0.34115 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 0.99239 0.07073 0.07057 0.07051 0.01244 - D2 D1 D4 D3 D6 - 1 -0.00312 -0.00311 -0.00299 -0.00299 -0.00287 - RFO step: Lambda0=6.598407577D-08 Lambda=-2.25595889D-06. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.084 - Iteration 1 RMS(Cart)= 0.01305759 RMS(Int)= 0.00008617 - Iteration 2 RMS(Cart)= 0.00017067 RMS(Int)= 0.00000001 - Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 3.85D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83538 0.00000 0.00000 0.00000 0.00000 2.83539 - R2 2.07071 -0.00003 0.00000 -0.00001 -0.00001 2.07071 - R3 2.06471 -0.00003 0.00000 -0.00001 -0.00001 2.06470 - R4 2.07070 -0.00003 0.00000 -0.00001 -0.00001 2.07069 - R5 2.51219 -0.00002 0.00000 -0.00000 -0.00000 2.51218 - R6 2.05776 -0.00004 0.00000 -0.00001 -0.00001 2.05775 - R7 2.05273 -0.00005 0.00000 -0.00001 -0.00001 2.05272 - R8 2.04891 -0.00005 0.00000 -0.00001 -0.00001 2.04890 - R9 9.26073 0.00000 0.00000 0.04940 0.04940 9.31013 - A1 1.93826 0.00000 0.00000 0.00000 0.00000 1.93826 - A2 1.94696 -0.00000 0.00000 -0.00002 -0.00002 1.94694 - A3 1.93828 0.00000 0.00000 0.00000 0.00000 1.93828 - A4 1.88836 -0.00000 0.00000 0.00000 0.00000 1.88836 - A5 1.86044 0.00000 0.00000 0.00000 0.00000 1.86044 - A6 1.88838 -0.00000 0.00000 0.00000 0.00000 1.88838 - A7 2.18695 -0.00000 0.00000 -0.00002 -0.00002 2.18693 - A8 2.02317 0.00000 0.00000 0.00001 0.00001 2.02318 - A9 2.07306 0.00000 0.00000 0.00001 0.00001 2.07307 - A10 2.12215 0.00000 0.00000 -0.00001 -0.00001 2.12214 - A11 2.12341 0.00000 0.00000 0.00001 0.00001 2.12341 - A12 2.03763 -0.00000 0.00000 0.00000 0.00000 2.03763 - A13 2.49750 0.00000 0.00000 -0.00689 -0.00689 2.49061 - D1 -2.10780 -0.00000 0.00000 0.00002 0.00002 -2.10779 - D2 1.03378 -0.00000 0.00000 0.00002 0.00002 1.03380 - D3 0.00025 -0.00000 0.00000 0.00001 0.00001 0.00026 - D4 -3.14135 -0.00000 0.00000 0.00001 0.00001 -3.14134 - D5 2.10834 -0.00000 0.00000 0.00001 0.00001 2.10835 - D6 -1.03325 -0.00000 0.00000 0.00001 0.00001 -1.03325 - D7 -2.26656 0.00000 0.00000 0.02028 0.02028 -2.24628 - D8 1.90317 -0.00000 0.00000 0.02027 0.02027 1.92345 - D9 -0.12426 0.00000 0.00000 0.02026 0.02026 -0.10400 - D10 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 - D11 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 - D12 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 - D13 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 - Item Value Threshold Converged? - Maximum Force 0.000046 0.000015 NO - RMS Force 0.000016 0.000010 NO - Maximum Displacement 0.038546 0.000060 NO - RMS Displacement 0.013120 0.000040 NO - Predicted change in Energy=-1.814018D-07 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:04:34 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.325160 -0.408254 -0.282275 - 2 6 0 -0.220484 -0.742700 1.074812 - 3 6 0 -1.510156 -0.791479 1.393630 - 4 1 0 0.933629 -1.230372 -0.675469 - 5 1 0 -0.475170 -0.203831 -0.997429 - 6 1 0 0.977724 0.470915 -0.238484 - 7 1 0 0.518419 -0.959347 1.844763 - 8 1 0 1.777219 4.865672 -2.316792 - 9 1 0 -2.285481 -0.583675 0.661756 - 10 1 0 -1.839565 -1.040449 2.396156 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500422 0.000000 - 3 C 2.514737 1.329390 0.000000 - 4 H 1.095771 2.152506 3.232009 0.000000 - 5 H 1.092594 2.156253 2.670897 1.772613 0.000000 - 6 H 1.095763 2.152512 3.232179 1.757066 1.772619 - 7 H 2.205752 1.088916 2.084902 2.568545 3.104203 - 8 H 5.836269 6.851834 7.521796 6.369249 5.702090 - 9 H 2.781620 2.111898 1.086255 3.545286 2.484835 - 10 H 3.501385 2.110931 1.084230 4.142650 3.752056 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568371 0.000000 - 8 H 4.926707 7.268697 0.000000 - 9 H 3.545574 3.066347 7.421096 0.000000 - 10 H 4.142785 2.422952 8.377068 1.848141 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 6.74D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.862370 -0.582020 0.270194 - 2 6 0 0.444598 -0.237773 -0.381414 - 3 6 0 1.341766 0.616685 0.100526 - 4 1 0 -0.925113 -1.654897 0.483997 - 5 1 0 -0.998555 -0.038669 1.208269 - 6 1 0 -1.705264 -0.344329 -0.388387 - 7 1 0 0.653408 -0.740785 -1.324343 - 8 1 0 -6.018636 2.032000 -0.530967 - 9 1 0 1.180354 1.143418 1.036714 - 10 1 0 2.269843 0.821910 -0.421117 - --------------------------------------------------------------------- - Rotational constants (GHZ): 19.5394907 5.6575471 5.0825908 - Leave Link 202 at Sat Jun 26 11:04:34 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.6509457512 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:04:34 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:04:34 2021, MaxMem= 3355443200 cpu: 1.2 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:04:34 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.999997 -0.002290 0.000209 -0.001235 Ang= -0.30 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462701846118 - Leave Link 401 at Sat Jun 26 11:04:34 2021, MaxMem= 3355443200 cpu: 2.9 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446164434454 - DIIS: error= 5.96D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446164434454 IErMin= 1 ErrMin= 5.96D-04 - ErrMax= 5.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.02D-05 BMatP= 8.02D-05 - IDIUse=3 WtCom= 9.94D-01 WtEn= 5.96D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=4.87D-05 MaxDP=7.19D-04 OVMax= 2.38D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446200841780 Delta-E= -0.000036407326 Rises=F Damp=F - DIIS: error= 8.12D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446200841780 IErMin= 2 ErrMin= 8.12D-05 - ErrMax= 8.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-07 BMatP= 8.02D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.778D-01 0.108D+01 - Coeff: -0.778D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.221 Goal= None Shift= 0.000 - RMSDP=6.53D-06 MaxDP=8.85D-05 DE=-3.64D-05 OVMax= 3.75D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446202739152 Delta-E= -0.000001897372 Rises=F Damp=F - DIIS: error= 1.10D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446202739152 IErMin= 1 ErrMin= 1.10D-05 - ErrMax= 1.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-08 BMatP= 2.56D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.222 Goal= None Shift= 0.000 - RMSDP=6.53D-06 MaxDP=8.85D-05 DE=-1.90D-06 OVMax= 9.67D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446202734889 Delta-E= 0.000000004263 Rises=F Damp=F - DIIS: error= 2.16D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -118.446202739152 IErMin= 1 ErrMin= 1.10D-05 - ErrMax= 2.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-08 BMatP= 2.56D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.601D+00 0.399D+00 - Coeff: 0.601D+00 0.399D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.222 Goal= None Shift= 0.000 - RMSDP=8.62D-07 MaxDP=1.81D-05 DE= 4.26D-09 OVMax= 7.37D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446202748368 Delta-E= -0.000000013479 Rises=F Damp=F - DIIS: error= 3.50D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446202748368 IErMin= 3 ErrMin= 3.50D-06 - ErrMax= 3.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-09 BMatP= 2.56D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.102D+00 0.167D+00 0.731D+00 - Coeff: 0.102D+00 0.167D+00 0.731D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.222 Goal= None Shift= 0.000 - RMSDP=2.01D-07 MaxDP=3.84D-06 DE=-1.35D-08 OVMax= 1.24D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446202748810 Delta-E= -0.000000000442 Rises=F Damp=F - DIIS: error= 5.59D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446202748810 IErMin= 4 ErrMin= 5.59D-07 - ErrMax= 5.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-10 BMatP= 1.71D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.221D-01 0.231D-01 0.280D+00 0.719D+00 - Coeff: -0.221D-01 0.231D-01 0.280D+00 0.719D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.222 Goal= None Shift= 0.000 - RMSDP=5.82D-08 MaxDP=1.38D-06 DE=-4.42D-10 OVMax= 2.24D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446202748847 Delta-E= -0.000000000036 Rises=F Damp=F - DIIS: error= 1.95D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446202748847 IErMin= 5 ErrMin= 1.95D-07 - ErrMax= 1.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-11 BMatP= 1.46D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.191D-01-0.470D-02 0.624D-01 0.339D+00 0.623D+00 - Coeff: -0.191D-01-0.470D-02 0.624D-01 0.339D+00 0.623D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.222 Goal= None Shift= 0.000 - RMSDP=1.73D-08 MaxDP=3.68D-07 DE=-3.64D-11 OVMax= 6.64D-07 - - Cycle 8 Pass 1 IDiag 1: - E= -118.446202748852 Delta-E= -0.000000000005 Rises=F Damp=F - DIIS: error= 2.43D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.446202748852 IErMin= 6 ErrMin= 2.43D-08 - ErrMax= 2.43D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-13 BMatP= 2.00D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.463D-02-0.197D-02 0.899D-02 0.740D-01 0.169D+00 0.754D+00 - Coeff: -0.463D-02-0.197D-02 0.899D-02 0.740D-01 0.169D+00 0.754D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.222 Goal= None Shift= 0.000 - RMSDP=2.75D-09 MaxDP=3.97D-08 DE=-5.20D-12 OVMax= 7.98D-08 - - SCF Done: E(UB3LYP) = -118.446202749 A.U. after 8 cycles - NFock= 8 Conv=0.28D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178483251133D+02 PE=-4.191224003027D+02 EE= 1.101769266894D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:04:39 2021, MaxMem= 3355443200 cpu: 39.7 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:04:39 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:04:39 2021, MaxMem= 3355443200 cpu: 3.9 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:04:39 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:04:41 2021, MaxMem= 3355443200 cpu: 13.4 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.24087915D-01-8.30383904D-02-1.47209195D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000007969 0.000005772 -0.000024894 - 2 6 0.000006156 -0.000009626 0.000031864 - 3 6 -0.000021802 0.000000832 0.000005286 - 4 1 -0.000013853 0.000018620 0.000007868 - 5 1 0.000022152 -0.000006283 0.000020160 - 6 1 -0.000017082 -0.000021241 -0.000003902 - 7 1 -0.000025487 0.000006351 -0.000027197 - 8 1 0.000000868 0.000002618 -0.000000804 - 9 1 0.000029873 -0.000007035 0.000031586 - 10 1 0.000011206 0.000009992 -0.000039966 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000039966 RMS 0.000018131 - Leave Link 716 at Sat Jun 26 11:04:41 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000043598 RMS 0.000014895 - Search for a saddle point. - Step number 31 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 16 20 21 22 23 - 24 25 26 27 28 - 29 30 31 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00013 0.00000 0.00002 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14290 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33425 0.33593 0.34115 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 -0.99150 -0.07497 -0.07481 -0.07475 -0.00849 - D2 D1 D4 D3 D6 - 1 0.00312 0.00311 0.00300 0.00299 0.00288 - RFO step: Lambda0=5.525857688D-08 Lambda=-2.56514059D-06. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.077 - Iteration 1 RMS(Cart)= 0.01631664 RMS(Int)= 0.00013393 - Iteration 2 RMS(Cart)= 0.00026888 RMS(Int)= 0.00000003 - Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 3.93D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83539 0.00000 0.00000 0.00000 0.00000 2.83539 - R2 2.07071 -0.00002 0.00000 -0.00000 -0.00000 2.07070 - R3 2.06470 -0.00003 0.00000 -0.00001 -0.00001 2.06470 - R4 2.07069 -0.00002 0.00000 -0.00000 -0.00000 2.07069 - R5 2.51218 -0.00002 0.00000 -0.00000 -0.00000 2.51218 - R6 2.05775 -0.00004 0.00000 -0.00001 -0.00001 2.05775 - R7 2.05272 -0.00004 0.00000 -0.00000 -0.00000 2.05272 - R8 2.04890 -0.00004 0.00000 -0.00001 -0.00001 2.04889 - R9 9.31013 0.00000 0.00000 0.04911 0.04911 9.35924 - A1 1.93826 0.00000 0.00000 0.00000 0.00000 1.93827 - A2 1.94694 -0.00000 0.00000 -0.00002 -0.00002 1.94692 - A3 1.93828 0.00000 0.00000 0.00001 0.00001 1.93828 - A4 1.88836 -0.00000 0.00000 0.00000 0.00000 1.88837 - A5 1.86044 0.00000 0.00000 0.00001 0.00001 1.86045 - A6 1.88838 -0.00000 0.00000 0.00000 0.00000 1.88839 - A7 2.18693 -0.00000 0.00000 -0.00002 -0.00002 2.18691 - A8 2.02318 0.00000 0.00000 0.00001 0.00001 2.02320 - A9 2.07307 0.00000 0.00000 0.00001 0.00001 2.07308 - A10 2.12214 0.00000 0.00000 -0.00001 -0.00001 2.12213 - A11 2.12341 0.00000 0.00000 0.00001 0.00001 2.12342 - A12 2.03763 -0.00000 0.00000 0.00000 0.00000 2.03763 - A13 2.49061 0.00000 0.00000 -0.00813 -0.00813 2.48248 - D1 -2.10779 -0.00000 0.00000 0.00003 0.00003 -2.10775 - D2 1.03380 -0.00000 0.00000 0.00003 0.00003 1.03383 - D3 0.00026 -0.00000 0.00000 0.00003 0.00003 0.00029 - D4 -3.14134 -0.00000 0.00000 0.00003 0.00003 -3.14131 - D5 2.10835 -0.00000 0.00000 0.00002 0.00002 2.10837 - D6 -1.03325 -0.00000 0.00000 0.00002 0.00002 -1.03323 - D7 -2.24628 0.00000 0.00000 0.02688 0.02688 -2.21941 - D8 1.92345 -0.00000 0.00000 0.02687 0.02687 1.95031 - D9 -0.10400 0.00000 0.00000 0.02686 0.02686 -0.07714 - D10 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 - D11 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14157 - D12 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 - D13 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 - Item Value Threshold Converged? - Maximum Force 0.000044 0.000015 NO - RMS Force 0.000015 0.000010 NO - Maximum Displacement 0.039274 0.000060 NO - RMS Displacement 0.016424 0.000040 NO - Predicted change in Energy=-1.910583D-07 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:04:41 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.330098 -0.419748 -0.282624 - 2 6 0 -0.220127 -0.745288 1.074781 - 3 6 0 -1.510549 -0.781038 1.392287 - 4 1 0 0.931192 -1.248651 -0.672898 - 5 1 0 -0.467515 -0.209757 -0.999191 - 6 1 0 0.990881 0.453343 -0.240541 - 7 1 0 0.515863 -0.966752 1.846144 - 8 1 0 1.757918 4.886455 -2.311382 - 9 1 0 -2.283072 -0.567963 0.658971 - 10 1 0 -1.843392 -1.024121 2.395119 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500424 0.000000 - 3 C 2.514724 1.329390 0.000000 - 4 H 1.095769 2.152508 3.231989 0.000000 - 5 H 1.092590 2.156236 2.670852 1.772611 0.000000 - 6 H 1.095761 2.152516 3.232178 1.757065 1.772617 - 7 H 2.205760 1.088912 2.084904 2.568568 3.104192 - 8 H 5.857500 6.862600 7.518012 6.403720 5.713648 - 9 H 2.781587 2.111891 1.086253 3.545237 2.484765 - 10 H 3.501376 2.110932 1.084226 4.142640 3.752009 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568378 0.000000 - 8 H 4.952697 7.286134 0.000000 - 9 H 3.545554 3.066342 7.409673 0.000000 - 10 H 4.142790 2.422964 8.369916 1.848137 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 9.20D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.857630 -0.595098 0.266757 - 2 6 0 0.446753 -0.235836 -0.381923 - 3 6 0 1.334505 0.626301 0.103767 - 4 1 0 -0.909825 -1.669140 0.477511 - 5 1 0 -1.000680 -0.055749 1.206114 - 6 1 0 -1.701911 -0.364121 -0.392433 - 7 1 0 0.662046 -0.734064 -1.325929 - 8 1 0 -6.018992 2.059758 -0.522164 - 9 1 0 1.166360 1.148739 1.041173 - 10 1 0 2.261236 0.842373 -0.415878 - --------------------------------------------------------------------- - Rotational constants (GHZ): 19.1858043 5.6817045 5.0759516 - Leave Link 202 at Sat Jun 26 11:04:41 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.6473835169 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:04:41 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:04:41 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:04:41 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.999994 -0.003160 0.000289 -0.001318 Ang= -0.39 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462703984425 - Leave Link 401 at Sat Jun 26 11:04:42 2021, MaxMem= 3355443200 cpu: 2.8 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446143708467 - DIIS: error= 7.47D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446143708467 IErMin= 1 ErrMin= 7.47D-04 - ErrMax= 7.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-04 BMatP= 1.26D-04 - IDIUse=3 WtCom= 9.93D-01 WtEn= 7.47D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=6.11D-05 MaxDP=8.94D-04 OVMax= 2.94D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446200862990 Delta-E= -0.000057154523 Rises=F Damp=F - DIIS: error= 9.97D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446200862990 IErMin= 2 ErrMin= 9.97D-05 - ErrMax= 9.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-06 BMatP= 1.26D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.777D-01 0.108D+01 - Coeff: -0.777D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.221 Goal= None Shift= 0.000 - RMSDP=8.14D-06 MaxDP=1.09D-04 DE=-5.72D-05 OVMax= 4.61D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446202837833 Delta-E= -0.000001974843 Rises=F Damp=F - DIIS: error= 1.37D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446202837833 IErMin= 1 ErrMin= 1.37D-05 - ErrMax= 1.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-08 BMatP= 3.97D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.222 Goal= None Shift= 0.000 - RMSDP=8.14D-06 MaxDP=1.09D-04 DE=-1.97D-06 OVMax= 1.19D-04 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446202831258 Delta-E= 0.000000006575 Rises=F Damp=F - DIIS: error= 2.67D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -118.446202837833 IErMin= 1 ErrMin= 1.37D-05 - ErrMax= 2.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-08 BMatP= 3.97D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.600D+00 0.400D+00 - Coeff: 0.600D+00 0.400D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.222 Goal= None Shift= 0.000 - RMSDP=1.07D-06 MaxDP=2.26D-05 DE= 6.57D-09 OVMax= 9.14D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446202851991 Delta-E= -0.000000020733 Rises=F Damp=F - DIIS: error= 4.40D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446202851991 IErMin= 3 ErrMin= 4.40D-06 - ErrMax= 4.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-09 BMatP= 3.97D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.115D+00 0.172D+00 0.714D+00 - Coeff: 0.115D+00 0.172D+00 0.714D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.222 Goal= None Shift= 0.000 - RMSDP=2.54D-07 MaxDP=4.78D-06 DE=-2.07D-08 OVMax= 1.56D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446202852698 Delta-E= -0.000000000707 Rises=F Damp=F - DIIS: error= 6.90D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446202852698 IErMin= 4 ErrMin= 6.90D-07 - ErrMax= 6.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-10 BMatP= 2.73D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.202D-01 0.219D-01 0.265D+00 0.733D+00 - Coeff: -0.202D-01 0.219D-01 0.265D+00 0.733D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.222 Goal= None Shift= 0.000 - RMSDP=7.23D-08 MaxDP=1.70D-06 DE=-7.07D-10 OVMax= 2.82D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446202852753 Delta-E= -0.000000000055 Rises=F Damp=F - DIIS: error= 2.51D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446202852753 IErMin= 5 ErrMin= 2.51D-07 - ErrMax= 2.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-11 BMatP= 2.17D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.200D-01-0.642D-02 0.552D-01 0.348D+00 0.623D+00 - Coeff: -0.200D-01-0.642D-02 0.552D-01 0.348D+00 0.623D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.222 Goal= None Shift= 0.000 - RMSDP=2.21D-08 MaxDP=4.74D-07 DE=-5.48D-11 OVMax= 8.56D-07 - - Cycle 8 Pass 1 IDiag 1: - E= -118.446202852761 Delta-E= -0.000000000008 Rises=F Damp=F - DIIS: error= 3.04D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.446202852761 IErMin= 6 ErrMin= 3.04D-08 - ErrMax= 3.04D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-13 BMatP= 3.28D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.546D-02-0.252D-02 0.939D-02 0.862D-01 0.186D+00 0.726D+00 - Coeff: -0.546D-02-0.252D-02 0.939D-02 0.862D-01 0.186D+00 0.726D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.222 Goal= None Shift= 0.000 - RMSDP=3.35D-09 MaxDP=4.86D-08 DE=-8.16D-12 OVMax= 9.57D-08 - - SCF Done: E(UB3LYP) = -118.446202853 A.U. after 8 cycles - NFock= 8 Conv=0.33D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178483518608D+02 PE=-4.191153159823D+02 EE= 1.101733777518D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:04:46 2021, MaxMem= 3355443200 cpu: 38.2 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:04:46 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:04:46 2021, MaxMem= 3355443200 cpu: 3.7 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:04:46 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:04:48 2021, MaxMem= 3355443200 cpu: 13.1 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.23183339D-01-8.42509131D-02-1.51373904D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000007448 0.000005323 -0.000023507 - 2 6 0.000005948 -0.000009015 0.000029998 - 3 6 -0.000020873 0.000001020 0.000005179 - 4 1 -0.000013021 0.000017651 0.000007269 - 5 1 0.000020682 -0.000006112 0.000019151 - 6 1 -0.000016198 -0.000019984 -0.000003929 - 7 1 -0.000024000 0.000006018 -0.000025746 - 8 1 0.000000812 0.000002455 -0.000000739 - 9 1 0.000028288 -0.000006649 0.000030074 - 10 1 0.000010914 0.000009292 -0.000037750 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000037750 RMS 0.000017147 - Leave Link 716 at Sat Jun 26 11:04:48 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000041295 RMS 0.000014086 - Search for a saddle point. - Step number 32 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 21 22 23 24 25 - 26 27 28 29 30 - 31 32 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00013 -0.00000 0.00002 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14290 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34115 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 D2 - 1 0.99245 0.07081 0.07065 0.07059 -0.00310 - D1 D4 D3 D6 D5 - 1 -0.00309 -0.00298 -0.00297 -0.00286 -0.00285 - Eigenvalue 2 is -9.43D-07 should be greater than 0.000000 Eigenvector: - R9 D7 D8 D9 A13 - 1 0.56621 0.47251 0.47238 0.47221 -0.10005 - D1 D2 D3 D5 D4 - 1 0.00136 0.00124 0.00123 0.00121 0.00111 - RFO step: Lambda0=4.170072053D-08 Lambda=-3.21951984D-06. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.068 - Iteration 1 RMS(Cart)= 0.02085583 RMS(Int)= 0.00020112 - Iteration 2 RMS(Cart)= 0.00040953 RMS(Int)= 0.00000007 - Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.95D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83539 0.00000 0.00000 0.00000 0.00000 2.83539 - R2 2.07070 -0.00002 0.00000 -0.00000 -0.00000 2.07070 - R3 2.06470 -0.00003 0.00000 -0.00001 -0.00001 2.06469 - R4 2.07069 -0.00002 0.00000 -0.00000 -0.00000 2.07068 - R5 2.51218 -0.00002 0.00000 -0.00000 -0.00000 2.51218 - R6 2.05775 -0.00004 0.00000 -0.00001 -0.00001 2.05774 - R7 2.05272 -0.00004 0.00000 -0.00000 -0.00000 2.05272 - R8 2.04889 -0.00004 0.00000 -0.00001 -0.00001 2.04888 - R9 9.35924 0.00000 0.00000 0.04883 0.04883 9.40807 - A1 1.93827 0.00000 0.00000 0.00000 0.00000 1.93827 - A2 1.94692 -0.00000 0.00000 -0.00003 -0.00003 1.94689 - A3 1.93828 0.00000 0.00000 0.00001 0.00001 1.93829 - A4 1.88837 -0.00000 0.00000 0.00001 0.00001 1.88837 - A5 1.86045 0.00000 0.00000 0.00001 0.00001 1.86045 - A6 1.88839 -0.00000 0.00000 0.00001 0.00001 1.88839 - A7 2.18691 -0.00000 0.00000 -0.00003 -0.00003 2.18688 - A8 2.02320 0.00000 0.00000 0.00002 0.00002 2.02321 - A9 2.07308 0.00000 0.00000 0.00001 0.00001 2.07309 - A10 2.12213 0.00000 0.00000 -0.00001 -0.00001 2.12212 - A11 2.12342 0.00000 0.00000 0.00001 0.00001 2.12343 - A12 2.03763 -0.00000 0.00000 0.00000 0.00000 2.03764 - A13 2.48248 0.00000 0.00000 -0.00880 -0.00880 2.47368 - D1 -2.10775 -0.00000 0.00000 0.00005 0.00005 -2.10770 - D2 1.03383 -0.00000 0.00000 0.00005 0.00005 1.03388 - D3 0.00029 -0.00000 0.00000 0.00004 0.00004 0.00033 - D4 -3.14131 -0.00000 0.00000 0.00004 0.00004 -3.14127 - D5 2.10837 -0.00000 0.00000 0.00004 0.00004 2.10841 - D6 -1.03323 -0.00000 0.00000 0.00003 0.00003 -1.03320 - D7 -2.21941 0.00000 0.00000 0.03568 0.03568 -2.18373 - D8 1.95031 -0.00000 0.00000 0.03567 0.03567 1.98598 - D9 -0.07714 0.00000 0.00000 0.03565 0.03565 -0.04149 - D10 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 - D11 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 - D12 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 - D13 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 - Item Value Threshold Converged? - Maximum Force 0.000041 0.000015 NO - RMS Force 0.000014 0.000010 NO - Maximum Displacement 0.049513 0.000060 NO - RMS Displacement 0.021019 0.000040 NO - Predicted change in Energy=-2.185913D-07 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:04:48 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.336177 -0.434676 -0.284036 - 2 6 0 -0.219323 -0.747142 1.074295 - 3 6 0 -1.510456 -0.766717 1.390314 - 4 1 0 0.928298 -1.272283 -0.669409 - 5 1 0 -0.458168 -0.219273 -1.002618 - 6 1 0 1.006755 0.431077 -0.245509 - 7 1 0 0.513173 -0.973017 1.847698 - 8 1 0 1.731717 4.908102 -2.298923 - 9 1 0 -2.279607 -0.548622 0.654934 - 10 1 0 -1.847269 -1.000971 2.393919 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500426 0.000000 - 3 C 2.514708 1.329389 0.000000 - 4 H 1.095766 2.152512 3.231961 0.000000 - 5 H 1.092586 2.156214 2.670792 1.772610 0.000000 - 6 H 1.095759 2.152522 3.232179 1.757066 1.772616 - 7 H 2.205772 1.088909 2.084907 2.568602 3.104181 - 8 H 5.878144 6.867820 7.505047 6.441891 5.724157 - 9 H 2.781542 2.111882 1.086252 3.545169 2.484671 - 10 H 3.501367 2.110935 1.084223 4.142627 3.751948 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568388 0.000000 - 8 H 4.978537 7.298416 0.000000 - 9 H 3.545530 3.066337 7.388628 0.000000 - 10 H 4.142800 2.422979 8.351590 1.848135 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.33D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.851692 -0.611967 0.262288 - 2 6 0 0.448599 -0.232564 -0.383138 - 3 6 0 1.325057 0.637769 0.108409 - 4 1 0 -0.890559 -1.687791 0.466731 - 5 1 0 -1.002233 -0.079948 1.204645 - 6 1 0 -1.698281 -0.387756 -0.396274 - 7 1 0 0.670894 -0.722479 -1.329865 - 8 1 0 -6.010623 2.097513 -0.510193 - 9 1 0 1.149585 1.152512 1.048724 - 10 1 0 2.249427 0.868522 -0.409118 - --------------------------------------------------------------------- - Rotational constants (GHZ): 18.7434806 5.7192786 5.0734633 - Leave Link 202 at Sat Jun 26 11:04:48 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.6450090579 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:04:48 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:04:48 2021, MaxMem= 3355443200 cpu: 1.2 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:04:48 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999988 -0.004577 0.000337 -0.001422 Ang= -0.55 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462706333252 - Leave Link 401 at Sat Jun 26 11:04:49 2021, MaxMem= 3355443200 cpu: 2.7 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446113350026 - DIIS: error= 9.13D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446113350026 IErMin= 1 ErrMin= 9.13D-04 - ErrMax= 9.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-04 BMatP= 1.92D-04 - IDIUse=3 WtCom= 9.91D-01 WtEn= 9.13D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=7.57D-05 MaxDP=1.08D-03 OVMax= 3.53D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446200939019 Delta-E= -0.000087588992 Rises=F Damp=F - DIIS: error= 1.18D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446200939019 IErMin= 2 ErrMin= 1.18D-04 - ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-06 BMatP= 1.92D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 - Coeff-Com: -0.778D-01 0.108D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.777D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.221 Goal= None Shift= 0.000 - RMSDP=1.01D-05 MaxDP=1.31D-04 DE=-8.76D-05 OVMax= 5.73D-04 - - Cycle 3 Pass 0 IDiag 1: - E= -118.446202106947 Delta-E= -0.000001167929 Rises=F Damp=F - DIIS: error= 1.65D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446202106947 IErMin= 3 ErrMin= 1.65D-05 - ErrMax= 1.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-08 BMatP= 1.60D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.944D-02 0.101D+00 0.908D+00 - Coeff: -0.944D-02 0.101D+00 0.908D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.221 Goal= None Shift= 0.000 - RMSDP=1.85D-06 MaxDP=3.53D-05 DE=-1.17D-06 OVMax= 1.29D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 4 Pass 1 IDiag 1: - E= -118.446202897394 Delta-E= -0.000000790447 Rises=F Damp=F - DIIS: error= 2.74D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446202897394 IErMin= 1 ErrMin= 2.74D-05 - ErrMax= 2.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.85D-08 BMatP= 8.85D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.222 Goal= None Shift= 0.000 - RMSDP=1.85D-06 MaxDP=3.53D-05 DE=-7.90D-07 OVMax= 2.34D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446202841523 Delta-E= 0.000000055871 Rises=F Damp=F - DIIS: error= 5.22D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -118.446202897394 IErMin= 1 ErrMin= 2.74D-05 - ErrMax= 5.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-07 BMatP= 8.85D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.652D+00 0.348D+00 - Coeff: 0.652D+00 0.348D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.222 Goal= None Shift= 0.000 - RMSDP=1.82D-06 MaxDP=3.60D-05 DE= 5.59D-08 OVMax= 1.57D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446202920666 Delta-E= -0.000000079143 Rises=F Damp=F - DIIS: error= 1.15D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446202920666 IErMin= 3 ErrMin= 1.15D-06 - ErrMax= 1.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-10 BMatP= 8.85D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.192D+00 0.111D+00 0.697D+00 - Coeff: 0.192D+00 0.111D+00 0.697D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.222 Goal= None Shift= 0.000 - RMSDP=1.28D-07 MaxDP=2.60D-06 DE=-7.91D-08 OVMax= 4.83D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446202920783 Delta-E= -0.000000000117 Rises=F Damp=F - DIIS: error= 5.09D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446202920783 IErMin= 4 ErrMin= 5.09D-07 - ErrMax= 5.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-10 BMatP= 5.36D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.997D-03 0.338D-02 0.312D+00 0.684D+00 - Coeff: 0.997D-03 0.338D-02 0.312D+00 0.684D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.222 Goal= None Shift= 0.000 - RMSDP=4.18D-08 MaxDP=1.04D-06 DE=-1.17D-10 OVMax= 1.47D-06 - - Cycle 8 Pass 1 IDiag 1: - E= -118.446202920810 Delta-E= -0.000000000026 Rises=F Damp=F - DIIS: error= 1.08D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446202920810 IErMin= 5 ErrMin= 1.08D-07 - ErrMax= 1.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-12 BMatP= 1.11D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.124D-01-0.630D-02 0.775D-01 0.266D+00 0.676D+00 - Coeff: -0.124D-01-0.630D-02 0.775D-01 0.266D+00 0.676D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.222 Goal= None Shift= 0.000 - RMSDP=1.15D-08 MaxDP=1.79D-07 DE=-2.65D-11 OVMax= 3.46D-07 - - Cycle 9 Pass 1 IDiag 1: - E= -118.446202920811 Delta-E= -0.000000000001 Rises=F Damp=F - DIIS: error= 1.43D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.446202920811 IErMin= 6 ErrMin= 1.43D-08 - ErrMax= 1.43D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-14 BMatP= 5.12D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.244D-02-0.128D-02 0.494D-02 0.289D-01 0.126D+00 0.844D+00 - Coeff: -0.244D-02-0.128D-02 0.494D-02 0.289D-01 0.126D+00 0.844D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.222 Goal= None Shift= 0.000 - RMSDP=1.91D-09 MaxDP=2.82D-08 DE=-1.14D-12 OVMax= 6.64D-08 - - SCF Done: E(UB3LYP) = -118.446202921 A.U. after 9 cycles - NFock= 9 Conv=0.19D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178483765097D+02 PE=-4.191106114988D+02 EE= 1.101710230104D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:04:53 2021, MaxMem= 3355443200 cpu: 41.7 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:04:53 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:04:54 2021, MaxMem= 3355443200 cpu: 3.6 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:04:54 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:04:55 2021, MaxMem= 3355443200 cpu: 13.5 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.22065015D-01-8.56998218D-02-1.57388579D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000007084 0.000004787 -0.000022030 - 2 6 0.000005427 -0.000008374 0.000028266 - 3 6 -0.000019976 0.000001301 0.000005016 - 4 1 -0.000012234 0.000016848 0.000006676 - 5 1 0.000019374 -0.000005962 0.000018009 - 6 1 -0.000015377 -0.000018919 -0.000003985 - 7 1 -0.000022647 0.000005700 -0.000024398 - 8 1 0.000000763 0.000002311 -0.000000689 - 9 1 0.000026914 -0.000006274 0.000028910 - 10 1 0.000010673 0.000008582 -0.000035775 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000035775 RMS 0.000016249 - Leave Link 716 at Sat Jun 26 11:04:55 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000039395 RMS 0.000013367 - Search for a saddle point. - Step number 33 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 23 24 25 26 27 - 28 29 30 31 32 - 33 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00013 -0.00000 0.00002 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14290 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34115 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 -0.99491 -0.05682 -0.05667 -0.05660 0.02141 - D2 D1 D4 D3 D6 - 1 0.00309 0.00308 0.00297 0.00296 0.00284 - Eigenvalue 2 is -2.96D-06 should be greater than 0.000000 Eigenvector: - D7 D8 D9 R9 A13 - 1 0.51409 0.51394 0.51376 0.44890 -0.07819 - D1 D2 D3 D5 D4 - 1 0.00113 0.00102 0.00100 0.00097 0.00089 - RFO step: Lambda0=2.378638962D-08 Lambda=-4.60831832D-06. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.060 - Iteration 1 RMS(Cart)= 0.02833388 RMS(Int)= 0.00031907 - Iteration 2 RMS(Cart)= 0.00065866 RMS(Int)= 0.00000018 - Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 6.71D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83539 0.00000 0.00000 0.00001 0.00001 2.83540 - R2 2.07070 -0.00002 0.00000 -0.00000 -0.00000 2.07069 - R3 2.06469 -0.00003 0.00000 -0.00001 -0.00001 2.06468 - R4 2.07068 -0.00002 0.00000 -0.00000 -0.00000 2.07068 - R5 2.51218 -0.00002 0.00000 -0.00000 -0.00000 2.51218 - R6 2.05774 -0.00003 0.00000 -0.00001 -0.00001 2.05773 - R7 2.05272 -0.00004 0.00000 -0.00000 -0.00000 2.05272 - R8 2.04888 -0.00004 0.00000 -0.00001 -0.00001 2.04888 - R9 9.40807 0.00000 0.00000 0.04854 0.04854 9.45661 - A1 1.93827 0.00000 0.00000 0.00001 0.00001 1.93828 - A2 1.94689 -0.00000 0.00000 -0.00004 -0.00004 1.94685 - A3 1.93829 0.00000 0.00000 0.00001 0.00001 1.93830 - A4 1.88837 -0.00000 0.00000 0.00001 0.00001 1.88838 - A5 1.86045 0.00000 0.00000 0.00001 0.00001 1.86046 - A6 1.88839 -0.00000 0.00000 0.00001 0.00001 1.88840 - A7 2.18688 -0.00000 0.00000 -0.00004 -0.00004 2.18685 - A8 2.02321 0.00000 0.00000 0.00003 0.00003 2.02324 - A9 2.07309 0.00000 0.00000 0.00001 0.00001 2.07310 - A10 2.12212 0.00000 0.00000 -0.00002 -0.00002 2.12210 - A11 2.12343 0.00000 0.00000 0.00001 0.00001 2.12345 - A12 2.03764 -0.00000 0.00000 0.00001 0.00001 2.03764 - A13 2.47368 0.00000 0.00000 -0.00832 -0.00832 2.46536 - D1 -2.10770 -0.00000 0.00000 0.00006 0.00006 -2.10764 - D2 1.03388 -0.00000 0.00000 0.00006 0.00006 1.03393 - D3 0.00033 -0.00000 0.00000 0.00005 0.00005 0.00038 - D4 -3.14127 -0.00000 0.00000 0.00004 0.00004 -3.14123 - D5 2.10841 -0.00000 0.00000 0.00004 0.00004 2.10845 - D6 -1.03320 -0.00000 0.00000 0.00004 0.00004 -1.03316 - D7 -2.18373 0.00000 0.00000 0.04991 0.04991 -2.13382 - D8 1.98598 0.00000 0.00000 0.04989 0.04989 2.03587 - D9 -0.04149 0.00000 0.00000 0.04988 0.04988 0.00838 - D10 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 - D11 3.14157 -0.00000 0.00000 -0.00001 -0.00001 3.14156 - D12 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 - D13 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 - Item Value Threshold Converged? - Maximum Force 0.000039 0.000015 NO - RMS Force 0.000013 0.000010 NO - Maximum Displacement 0.067087 0.000060 NO - RMS Displacement 0.028556 0.000040 NO - Predicted change in Energy=-2.914043D-07 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:04:55 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.343519 -0.455254 -0.287450 - 2 6 0 -0.217766 -0.747269 1.073056 - 3 6 0 -1.509440 -0.746552 1.387464 - 4 1 0 0.924798 -1.304364 -0.664047 - 5 1 0 -0.447021 -0.236090 -1.009077 - 6 1 0 1.025604 0.401758 -0.256286 - 7 1 0 0.510679 -0.975518 1.849578 - 8 1 0 1.696216 4.931667 -2.274319 - 9 1 0 -2.274665 -0.525223 0.648963 - 10 1 0 -1.850628 -0.966676 2.392784 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500429 0.000000 - 3 C 2.514686 1.329389 0.000000 - 4 H 1.095764 2.152518 3.231930 0.000000 - 5 H 1.092581 2.156186 2.670715 1.772609 0.000000 - 6 H 1.095756 2.152529 3.232179 1.757067 1.772617 - 7 H 2.205789 1.088906 2.084911 2.568647 3.104167 - 8 H 5.898844 6.864296 7.478439 6.486613 5.735853 - 9 H 2.781484 2.111870 1.086251 3.545084 2.484548 - 10 H 3.501355 2.110939 1.084220 4.142613 3.751870 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568405 0.000000 - 8 H 5.004223 7.301155 0.000000 - 9 H 3.545497 3.066331 7.354667 0.000000 - 10 H 4.142813 2.422998 8.315793 1.848135 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 2.09D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.843643 -0.634922 0.256210 - 2 6 0 0.449514 -0.226565 -0.385879 - 3 6 0 1.312370 0.651722 0.115486 - 4 1 0 -0.864814 -1.713664 0.447436 - 5 1 0 -1.001556 -0.117031 1.205202 - 6 1 0 -1.694592 -0.416384 -0.398625 - 7 1 0 0.678523 -0.701079 -1.338825 - 8 1 0 -5.988978 2.151051 -0.492278 - 9 1 0 1.129737 1.151882 1.062284 - 10 1 0 2.232234 0.903820 -0.400101 - --------------------------------------------------------------------- - Rotational constants (GHZ): 18.1682344 5.7775581 5.0776465 - Leave Link 202 at Sat Jun 26 11:04:55 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.6442998124 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:04:55 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:04:56 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:04:56 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999973 -0.007129 0.000315 -0.001567 Ang= -0.84 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462709608971 - Leave Link 401 at Sat Jun 26 11:04:56 2021, MaxMem= 3355443200 cpu: 2.7 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446054921574 - DIIS: error= 1.12D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446054921574 IErMin= 1 ErrMin= 1.12D-03 - ErrMax= 1.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-04 BMatP= 3.16D-04 - IDIUse=3 WtCom= 9.89D-01 WtEn= 1.12D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - GapD= 0.618 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=9.75D-05 MaxDP=1.30D-03 OVMax= 4.37D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446201105027 Delta-E= -0.000146183453 Rises=F Damp=F - DIIS: error= 1.36D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446201105027 IErMin= 2 ErrMin= 1.36D-04 - ErrMax= 1.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-06 BMatP= 3.16D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03 - Coeff-Com: -0.783D-01 0.108D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.782D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.221 Goal= None Shift= 0.000 - RMSDP=1.33D-05 MaxDP=1.55D-04 DE=-1.46D-04 OVMax= 7.32D-04 - - Cycle 3 Pass 0 IDiag 1: - E= -118.446203052716 Delta-E= -0.000001947689 Rises=F Damp=F - DIIS: error= 1.99D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446203052716 IErMin= 3 ErrMin= 1.99D-05 - ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.99D-08 BMatP= 2.67D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.935D-02 0.997D-01 0.910D+00 - Coeff: -0.935D-02 0.997D-01 0.910D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.221 Goal= None Shift= 0.000 - RMSDP=2.34D-06 MaxDP=4.26D-05 DE=-1.95D-06 OVMax= 1.56D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 4 Pass 1 IDiag 1: - E= -118.446202921194 Delta-E= 0.000000131521 Rises=F Damp=F - DIIS: error= 3.30D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446202921194 IErMin= 1 ErrMin= 3.30D-05 - ErrMax= 3.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-07 BMatP= 1.29D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.223 Goal= None Shift= 0.000 - RMSDP=2.34D-06 MaxDP=4.26D-05 DE= 1.32D-07 OVMax= 2.82D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446202840084 Delta-E= 0.000000081110 Rises=F Damp=F - DIIS: error= 6.30D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -118.446202921194 IErMin= 1 ErrMin= 3.30D-05 - ErrMax= 6.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-07 BMatP= 1.29D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.652D+00 0.348D+00 - Coeff: 0.652D+00 0.348D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.223 Goal= None Shift= 0.000 - RMSDP=2.19D-06 MaxDP=4.35D-05 DE= 8.11D-08 OVMax= 1.90D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446202955020 Delta-E= -0.000000114936 Rises=F Damp=F - DIIS: error= 1.42D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446202955020 IErMin= 3 ErrMin= 1.42D-06 - ErrMax= 1.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-10 BMatP= 1.29D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.204D+00 0.117D+00 0.680D+00 - Coeff: 0.204D+00 0.117D+00 0.680D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.223 Goal= None Shift= 0.000 - RMSDP=1.54D-07 MaxDP=3.08D-06 DE=-1.15D-07 OVMax= 5.83D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446202955214 Delta-E= -0.000000000193 Rises=F Damp=F - DIIS: error= 5.51D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446202955214 IErMin= 4 ErrMin= 5.51D-07 - ErrMax= 5.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-10 BMatP= 8.32D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.844D-02 0.729D-02 0.288D+00 0.697D+00 - Coeff: 0.844D-02 0.729D-02 0.288D+00 0.697D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.223 Goal= None Shift= 0.000 - RMSDP=4.82D-08 MaxDP=1.21D-06 DE=-1.93D-10 OVMax= 1.70D-06 - - Cycle 8 Pass 1 IDiag 1: - E= -118.446202955245 Delta-E= -0.000000000031 Rises=F Damp=F - DIIS: error= 1.38D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446202955245 IErMin= 5 ErrMin= 1.38D-07 - ErrMax= 1.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.69D-12 BMatP= 1.35D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.137D-01-0.712D-02 0.612D-01 0.279D+00 0.681D+00 - Coeff: -0.137D-01-0.712D-02 0.612D-01 0.279D+00 0.681D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.223 Goal= None Shift= 0.000 - RMSDP=1.52D-08 MaxDP=2.27D-07 DE=-3.13D-11 OVMax= 4.38D-07 - - Cycle 9 Pass 1 IDiag 1: - E= -118.446202955248 Delta-E= -0.000000000003 Rises=F Damp=F - DIIS: error= 1.80D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.446202955248 IErMin= 6 ErrMin= 1.80D-08 - ErrMax= 1.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-13 BMatP= 8.69D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.339D-02-0.180D-02 0.514D-02 0.424D-01 0.147D+00 0.810D+00 - Coeff: -0.339D-02-0.180D-02 0.514D-02 0.424D-01 0.147D+00 0.810D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.223 Goal= None Shift= 0.000 - RMSDP=2.36D-09 MaxDP=3.42D-08 DE=-3.15D-12 OVMax= 7.77D-08 - - SCF Done: E(UB3LYP) = -118.446202955 A.U. after 9 cycles - NFock= 9 Conv=0.24D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178484007413D+02 PE=-4.191092493856D+02 EE= 1.101703458766D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:05:01 2021, MaxMem= 3355443200 cpu: 43.2 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:05:01 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:05:01 2021, MaxMem= 3355443200 cpu: 3.7 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:05:01 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:05:03 2021, MaxMem= 3355443200 cpu: 13.4 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.20637865D-01-8.74623665D-02-1.66678325D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000006852 0.000003936 -0.000019344 - 2 6 0.000004079 -0.000007460 0.000026091 - 3 6 -0.000018878 0.000001838 0.000004585 - 4 1 -0.000011356 0.000016092 0.000006045 - 5 1 0.000018344 -0.000005740 0.000015820 - 6 1 -0.000014444 -0.000017984 -0.000004073 - 7 1 -0.000021276 0.000005332 -0.000023016 - 8 1 0.000000719 0.000002172 -0.000000644 - 9 1 0.000025601 -0.000005931 0.000028348 - 10 1 0.000010359 0.000007745 -0.000033812 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000033812 RMS 0.000015258 - Leave Link 716 at Sat Jun 26 11:05:03 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000038020 RMS 0.000012661 - Search for a saddle point. - Step number 34 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 25 26 27 28 29 - 30 31 32 33 34 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00013 -0.00001 0.00002 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14290 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34115 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 R9 D8 D9 D7 - 1 0.99768 -0.04809 0.02759 0.02744 0.02735 - D2 D1 D4 D3 D6 - 1 -0.00308 -0.00307 -0.00295 -0.00294 -0.00282 - Eigenvalue 2 is -5.93D-06 should be greater than 0.000000 Eigenvector: - D7 D8 D9 R9 A13 - 1 0.54881 0.54867 0.54854 0.30977 -0.03036 - D1 D2 D3 D5 D4 - 1 0.00054 0.00049 0.00045 0.00041 0.00040 - RFO step: Lambda0=4.374792910D-09 Lambda=-7.28993203D-06. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.062 - Iteration 1 RMS(Cart)= 0.04285284 RMS(Int)= 0.00060722 - Iteration 2 RMS(Cart)= 0.00127196 RMS(Int)= 0.00000061 - Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 1.04D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83540 0.00000 0.00000 0.00001 0.00001 2.83541 - R2 2.07069 -0.00002 0.00000 -0.00001 -0.00001 2.07069 - R3 2.06468 -0.00003 0.00000 -0.00001 -0.00001 2.06467 - R4 2.07068 -0.00002 0.00000 -0.00001 -0.00001 2.07067 - R5 2.51218 -0.00002 0.00000 -0.00000 -0.00000 2.51218 - R6 2.05773 -0.00003 0.00000 -0.00001 -0.00001 2.05773 - R7 2.05272 -0.00004 0.00000 -0.00001 -0.00001 2.05271 - R8 2.04888 -0.00004 0.00000 -0.00001 -0.00001 2.04887 - R9 9.45661 0.00000 0.00000 0.04797 0.04797 9.50459 - A1 1.93828 0.00000 0.00000 0.00001 0.00001 1.93829 - A2 1.94685 -0.00000 0.00000 -0.00004 -0.00004 1.94681 - A3 1.93830 0.00000 0.00000 0.00001 0.00001 1.93831 - A4 1.88838 -0.00000 0.00000 0.00001 0.00001 1.88839 - A5 1.86046 0.00000 0.00000 0.00001 0.00001 1.86047 - A6 1.88840 -0.00000 0.00000 0.00001 0.00001 1.88841 - A7 2.18685 -0.00000 0.00000 -0.00004 -0.00004 2.18681 - A8 2.02324 0.00000 0.00000 0.00003 0.00003 2.02327 - A9 2.07310 -0.00000 0.00000 0.00001 0.00001 2.07311 - A10 2.12210 0.00000 0.00000 -0.00002 -0.00002 2.12208 - A11 2.12345 0.00000 0.00000 0.00001 0.00001 2.12346 - A12 2.03764 -0.00000 0.00000 0.00001 0.00001 2.03765 - A13 2.46536 0.00000 0.00000 -0.00443 -0.00443 2.46093 - D1 -2.10764 -0.00000 0.00000 0.00002 0.00002 -2.10762 - D2 1.03393 -0.00000 0.00000 0.00002 0.00002 1.03395 - D3 0.00038 -0.00000 0.00000 0.00001 0.00001 0.00039 - D4 -3.14123 -0.00000 0.00000 0.00001 0.00001 -3.14122 - D5 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 - D6 -1.03316 -0.00000 0.00000 -0.00000 -0.00000 -1.03316 - D7 -2.13382 0.00000 0.00000 0.07722 0.07722 -2.05659 - D8 2.03587 0.00000 0.00000 0.07720 0.07720 2.11307 - D9 0.00838 0.00000 0.00000 0.07718 0.07718 0.08557 - D10 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 - D11 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 - D12 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 - D13 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 - Item Value Threshold Converged? - Maximum Force 0.000038 0.000015 NO - RMS Force 0.000013 0.000010 NO - Maximum Displacement 0.104282 0.000060 NO - RMS Displacement 0.043020 0.000040 NO - Predicted change in Energy=-5.110010D-07 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:05:03 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.352047 -0.486460 -0.295067 - 2 6 0 -0.214706 -0.743043 1.070310 - 3 6 0 -1.506478 -0.716439 1.383186 - 4 1 0 0.920583 -1.351580 -0.654269 - 5 1 0 -0.434511 -0.269521 -1.021692 - 6 1 0 1.047104 0.360502 -0.280033 - 7 1 0 0.509530 -0.967037 1.851985 - 8 1 0 1.647163 4.959598 -2.225600 - 9 1 0 -2.267606 -0.498049 0.639598 - 10 1 0 -1.851830 -0.911493 2.392248 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500433 0.000000 - 3 C 2.514665 1.329388 0.000000 - 4 H 1.095761 2.152527 3.231912 0.000000 - 5 H 1.092575 2.156157 2.670634 1.772607 0.000000 - 6 H 1.095753 2.152534 3.232163 1.757068 1.772617 - 7 H 2.205808 1.088902 2.084912 2.568686 3.104152 - 8 H 5.921472 6.844684 7.428740 6.544308 5.755557 - 9 H 2.781424 2.111856 1.086248 3.545019 2.484421 - 10 H 3.501341 2.110940 1.084214 4.142610 3.751787 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568433 0.000000 - 8 H 5.029611 7.283262 0.000000 - 9 H 3.545439 3.066320 7.302102 0.000000 - 10 H 4.142810 2.423013 8.248465 1.848131 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 3.62D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.831329 -0.668995 0.247202 - 2 6 0 0.447731 -0.214410 -0.392062 - 3 6 0 1.294312 0.669220 0.127333 - 4 1 0 -0.827026 -1.752708 0.409193 - 5 1 0 -0.993899 -0.180604 1.210927 - 6 1 0 -1.691641 -0.452061 -0.395820 - 7 1 0 0.680439 -0.657698 -1.359041 - 8 1 0 -5.944066 2.233003 -0.461435 - 9 1 0 1.107324 1.139335 1.088561 - 10 1 0 2.204587 0.955846 -0.387220 - --------------------------------------------------------------------- - Rotational constants (GHZ): 17.3695065 5.8727035 5.0942025 - Leave Link 202 at Sat Jun 26 11:05:03 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.6462581196 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:05:03 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:05:03 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:05:03 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 0.999923 -0.012274 0.000048 -0.001777 Ang= -1.42 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462715623973 - Leave Link 401 at Sat Jun 26 11:05:04 2021, MaxMem= 3355443200 cpu: 2.7 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.445889403090 - DIIS: error= 1.68D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.445889403090 IErMin= 1 ErrMin= 1.68D-03 - ErrMax= 1.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-04 BMatP= 6.56D-04 - IDIUse=3 WtCom= 9.83D-01 WtEn= 1.68D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - GapD= 0.618 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=1.41D-04 MaxDP=1.58D-03 OVMax= 5.79D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446200700588 Delta-E= -0.000311297498 Rises=F Damp=F - DIIS: error= 1.71D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446200700588 IErMin= 2 ErrMin= 1.71D-04 - ErrMax= 1.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.80D-06 BMatP= 6.56D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.71D-03 - Coeff-Com: -0.801D-01 0.108D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.799D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.222 Goal= None Shift= 0.000 - RMSDP=2.08D-05 MaxDP=2.16D-04 DE=-3.11D-04 OVMax= 9.71D-04 - - Cycle 3 Pass 0 IDiag 1: - E= -118.446205009168 Delta-E= -0.000004308580 Rises=F Damp=F - DIIS: error= 2.83D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446205009168 IErMin= 3 ErrMin= 2.83D-05 - ErrMax= 2.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-07 BMatP= 5.80D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.799D-02 0.770D-01 0.931D+00 - Coeff: -0.799D-02 0.770D-01 0.931D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.222 Goal= None Shift= 0.000 - RMSDP=3.29D-06 MaxDP=4.89D-05 DE=-4.31D-06 OVMax= 1.95D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 4 Pass 1 IDiag 1: - E= -118.446202995038 Delta-E= 0.000002014131 Rises=F Damp=F - DIIS: error= 4.04D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446202995038 IErMin= 1 ErrMin= 4.04D-05 - ErrMax= 4.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-07 BMatP= 1.96D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.223 Goal= None Shift= 0.000 - RMSDP=3.29D-06 MaxDP=4.89D-05 DE= 2.01D-06 OVMax= 3.49D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446202872612 Delta-E= 0.000000122426 Rises=F Damp=F - DIIS: error= 7.74D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -118.446202995038 IErMin= 1 ErrMin= 4.04D-05 - ErrMax= 7.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-07 BMatP= 1.96D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.652D+00 0.348D+00 - Coeff: 0.652D+00 0.348D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.223 Goal= None Shift= 0.000 - RMSDP=2.70D-06 MaxDP=5.26D-05 DE= 1.22D-07 OVMax= 2.34D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446203046609 Delta-E= -0.000000173997 Rises=F Damp=F - DIIS: error= 1.96D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446203046609 IErMin= 3 ErrMin= 1.96D-06 - ErrMax= 1.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-09 BMatP= 1.96D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.204D+00 0.119D+00 0.677D+00 - Coeff: 0.204D+00 0.119D+00 0.677D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.223 Goal= None Shift= 0.000 - RMSDP=1.89D-07 MaxDP=3.08D-06 DE=-1.74D-07 OVMax= 7.03D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446203046946 Delta-E= -0.000000000337 Rises=F Damp=F - DIIS: error= 4.97D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446203046946 IErMin= 4 ErrMin= 4.97D-07 - ErrMax= 4.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 1.30D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.195D-01 0.133D-01 0.240D+00 0.727D+00 - Coeff: 0.195D-01 0.133D-01 0.240D+00 0.727D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.223 Goal= None Shift= 0.000 - RMSDP=5.42D-08 MaxDP=1.21D-06 DE=-3.37D-10 OVMax= 1.75D-06 - - Cycle 8 Pass 1 IDiag 1: - E= -118.446203046974 Delta-E= -0.000000000029 Rises=F Damp=F - DIIS: error= 1.68D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446203046974 IErMin= 5 ErrMin= 1.68D-07 - ErrMax= 1.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-11 BMatP= 1.19D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.159D-01-0.850D-02 0.300D-01 0.328D+00 0.666D+00 - Coeff: -0.159D-01-0.850D-02 0.300D-01 0.328D+00 0.666D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.223 Goal= None Shift= 0.000 - RMSDP=2.01D-08 MaxDP=3.37D-07 DE=-2.88D-11 OVMax= 5.58D-07 - - Cycle 9 Pass 1 IDiag 1: - E= -118.446203046979 Delta-E= -0.000000000004 Rises=F Damp=F - DIIS: error= 2.91D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.446203046979 IErMin= 6 ErrMin= 2.91D-08 - ErrMax= 2.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-13 BMatP= 1.76D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.547D-02-0.297D-02 0.100D-02 0.748D-01 0.191D+00 0.742D+00 - Coeff: -0.547D-02-0.297D-02 0.100D-02 0.748D-01 0.191D+00 0.742D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.223 Goal= None Shift= 0.000 - RMSDP=3.02D-09 MaxDP=4.44D-08 DE=-4.38D-12 OVMax= 9.06D-08 - - SCF Done: E(UB3LYP) = -118.446203047 A.U. after 9 cycles - NFock= 9 Conv=0.30D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178484364955D+02 PE=-4.191132513739D+02 EE= 1.101723537119D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:05:08 2021, MaxMem= 3355443200 cpu: 40.4 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:05:08 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:05:09 2021, MaxMem= 3355443200 cpu: 3.6 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:05:09 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:05:10 2021, MaxMem= 3355443200 cpu: 14.2 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.18723746D-01-8.96635049D-02-1.82514283D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000006457 0.000002345 -0.000012327 - 2 6 0.000001141 -0.000005734 0.000021792 - 3 6 -0.000016881 0.000003007 0.000003177 - 4 1 -0.000009894 0.000014821 0.000005242 - 5 1 0.000017720 -0.000005129 0.000010192 - 6 1 -0.000012995 -0.000016808 -0.000004174 - 7 1 -0.000019220 0.000004707 -0.000021267 - 8 1 0.000000673 0.000002021 -0.000000592 - 9 1 0.000023522 -0.000005643 0.000028631 - 10 1 0.000009476 0.000006412 -0.000030674 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000030674 RMS 0.000013657 - Leave Link 716 at Sat Jun 26 11:05:10 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000036875 RMS 0.000011762 - Search for a saddle point. - Step number 35 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 27 28 29 30 31 - 32 33 34 35 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00013 -0.00001 0.00002 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14290 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34115 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 R9 D7 D9 D8 - 1 0.99742 -0.06848 -0.01183 -0.01175 -0.01159 - D2 D1 D4 D3 D6 - 1 -0.00301 -0.00298 -0.00288 -0.00286 -0.00275 - Eigenvalue 2 is -8.09D-06 should be greater than 0.000000 Eigenvector: - D7 D9 D8 R9 A13 - 1 0.56702 0.56699 0.56698 0.18565 0.03273 - D5 D1 D3 D6 D2 - 1 -0.00050 -0.00049 -0.00047 -0.00043 -0.00042 - RFO step: Lambda0=5.069924489D-09 Lambda=-9.80219287D-06. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.089 - Iteration 1 RMS(Cart)= 0.06494099 RMS(Int)= 0.00128160 - Iteration 2 RMS(Cart)= 0.00282632 RMS(Int)= 0.00000301 - Iteration 3 RMS(Cart)= 0.00000378 RMS(Int)= 0.00000000 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 1.66D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83541 0.00000 0.00000 0.00000 0.00000 2.83541 - R2 2.07069 -0.00002 0.00000 -0.00001 -0.00001 2.07068 - R3 2.06467 -0.00002 0.00000 -0.00001 -0.00001 2.06466 - R4 2.07067 -0.00002 0.00000 -0.00001 -0.00001 2.07067 - R5 2.51218 -0.00002 0.00000 -0.00001 -0.00001 2.51217 - R6 2.05773 -0.00003 0.00000 -0.00002 -0.00002 2.05771 - R7 2.05271 -0.00004 0.00000 -0.00002 -0.00002 2.05269 - R8 2.04887 -0.00003 0.00000 -0.00002 -0.00002 2.04885 - R9 9.50459 0.00000 0.00000 0.04479 0.04479 9.54938 - A1 1.93829 0.00000 0.00000 0.00002 0.00002 1.93830 - A2 1.94681 0.00000 0.00000 0.00001 0.00001 1.94682 - A3 1.93831 -0.00000 0.00000 -0.00002 -0.00002 1.93828 - A4 1.88839 -0.00000 0.00000 -0.00001 -0.00001 1.88838 - A5 1.86047 0.00000 0.00000 0.00001 0.00001 1.86047 - A6 1.88841 -0.00000 0.00000 -0.00000 -0.00000 1.88841 - A7 2.18681 0.00001 0.00000 0.00001 0.00001 2.18682 - A8 2.02327 -0.00000 0.00000 -0.00000 -0.00000 2.02327 - A9 2.07311 -0.00000 0.00000 -0.00001 -0.00001 2.07310 - A10 2.12208 0.00000 0.00000 0.00001 0.00001 2.12209 - A11 2.12346 -0.00000 0.00000 -0.00001 -0.00001 2.12345 - A12 2.03765 -0.00000 0.00000 -0.00000 -0.00000 2.03765 - A13 2.46093 -0.00000 0.00000 0.00787 0.00787 2.46880 - D1 -2.10762 -0.00000 0.00000 -0.00020 -0.00020 -2.10782 - D2 1.03395 -0.00000 0.00000 -0.00018 -0.00018 1.03378 - D3 0.00039 -0.00000 0.00000 -0.00019 -0.00019 0.00020 - D4 -3.14122 -0.00000 0.00000 -0.00017 -0.00017 -3.14139 - D5 2.10845 -0.00000 0.00000 -0.00020 -0.00020 2.10825 - D6 -1.03316 -0.00000 0.00000 -0.00018 -0.00018 -1.03334 - D7 -2.05659 0.00000 0.00000 0.11998 0.11998 -1.93662 - D8 2.11307 0.00000 0.00000 0.11997 0.11997 2.23304 - D9 0.08557 0.00000 0.00000 0.11997 0.11997 0.20554 - D10 -0.00003 -0.00000 0.00000 0.00003 0.00003 0.00000 - D11 3.14156 0.00000 0.00000 0.00002 0.00002 3.14159 - D12 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 - D13 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 - Item Value Threshold Converged? - Maximum Force 0.000037 0.000015 NO - RMS Force 0.000012 0.000010 NO - Maximum Displacement 0.165551 0.000060 NO - RMS Displacement 0.065009 0.000040 NO - Predicted change in Energy=-1.058594D-06 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:05:10 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.359467 -0.532849 -0.309682 - 2 6 0 -0.209172 -0.729543 1.064823 - 3 6 0 -1.500180 -0.674384 1.377105 - 4 1 0 0.916699 -1.418251 -0.635619 - 5 1 0 -0.424977 -0.334079 -1.043745 - 6 1 0 1.065160 0.305211 -0.327545 - 7 1 0 0.512911 -0.932614 1.854157 - 8 1 0 1.587561 4.994064 -2.137995 - 9 1 0 -2.259196 -0.474981 0.626080 - 10 1 0 -1.846977 -0.826095 2.393085 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500435 0.000000 - 3 C 2.514671 1.329385 0.000000 - 4 H 1.095755 2.152535 3.231981 0.000000 - 5 H 1.092570 2.156160 2.670653 1.772594 0.000000 - 6 H 1.095749 2.152516 3.232090 1.757063 1.772608 - 7 H 2.205801 1.088893 2.084897 2.568632 3.104144 - 8 H 5.949597 6.800439 7.349924 6.620043 5.799724 - 9 H 2.781438 2.111847 1.086235 3.545131 2.484458 - 10 H 3.501334 2.110925 1.084204 4.142656 3.751795 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568465 0.000000 - 8 H 5.053313 7.226179 0.000000 - 9 H 3.545341 3.066297 7.235199 0.000000 - 10 H 4.142731 2.422985 8.136398 1.848110 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 6.04D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.812015 -0.718225 0.233916 - 2 6 0 0.439381 -0.190789 -0.404146 - 3 6 0 1.270199 0.688999 0.146290 - 4 1 0 -0.772410 -1.808481 0.336155 - 5 1 0 -0.968612 -0.287987 1.225926 - 6 1 0 -1.691654 -0.493128 -0.379462 - 7 1 0 0.664748 -0.573819 -1.398221 - 8 1 0 -5.867683 2.352223 -0.406617 - 9 1 0 1.089626 1.100523 1.135202 - 10 1 0 2.160601 1.030765 -0.369343 - --------------------------------------------------------------------- - Rotational constants (GHZ): 16.3218520 6.0186789 5.1291296 - Leave Link 202 at Sat Jun 26 11:05:11 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.6514971194 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:05:11 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:05:11 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:05:11 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.999791 -0.020351 -0.000959 -0.001926 Ang= -2.35 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462724839591 - Leave Link 401 at Sat Jun 26 11:05:11 2021, MaxMem= 3355443200 cpu: 2.9 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.445406199602 - DIIS: error= 2.55D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.445406199602 IErMin= 1 ErrMin= 2.55D-03 - ErrMax= 2.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-03 BMatP= 1.61D-03 - IDIUse=3 WtCom= 9.74D-01 WtEn= 2.55D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - GapD= 0.618 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=2.20D-04 MaxDP=2.14D-03 OVMax= 1.26D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446194941217 Delta-E= -0.000788741615 Rises=F Damp=F - DIIS: error= 3.48D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446194941217 IErMin= 2 ErrMin= 3.48D-04 - ErrMax= 3.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-05 BMatP= 1.61D-03 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.48D-03 - Coeff-Com: -0.829D-01 0.108D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.826D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.222 Goal= None Shift= 0.000 - RMSDP=3.63D-05 MaxDP=3.71D-04 DE=-7.89D-04 OVMax= 2.28D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -118.446206811786 Delta-E= -0.000011870569 Rises=F Damp=F - DIIS: error= 5.23D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446206811786 IErMin= 3 ErrMin= 5.23D-05 - ErrMax= 5.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-07 BMatP= 1.52D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.555D-02 0.368D-01 0.969D+00 - Coeff: -0.555D-02 0.368D-01 0.969D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.222 Goal= None Shift= 0.000 - RMSDP=5.05D-06 MaxDP=5.86D-05 DE=-1.19D-05 OVMax= 2.49D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 4 Pass 1 IDiag 1: - E= -118.446203382951 Delta-E= 0.000003428835 Rises=F Damp=F - DIIS: error= 4.15D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446203382951 IErMin= 1 ErrMin= 4.15D-05 - ErrMax= 4.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-07 BMatP= 2.57D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.223 Goal= None Shift= 0.000 - RMSDP=5.05D-06 MaxDP=5.86D-05 DE= 3.43D-06 OVMax= 3.78D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446203241966 Delta-E= 0.000000140985 Rises=F Damp=F - DIIS: error= 8.11D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -118.446203382951 IErMin= 1 ErrMin= 4.15D-05 - ErrMax= 8.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.16D-07 BMatP= 2.57D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.644D+00 0.356D+00 - Coeff: 0.644D+00 0.356D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.223 Goal= None Shift= 0.000 - RMSDP=3.04D-06 MaxDP=6.27D-05 DE= 1.41D-07 OVMax= 2.60D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446203450522 Delta-E= -0.000000208556 Rises=F Damp=F - DIIS: error= 4.12D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446203450522 IErMin= 3 ErrMin= 4.12D-06 - ErrMax= 4.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-09 BMatP= 2.57D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.226D+00 0.144D+00 0.630D+00 - Coeff: 0.226D+00 0.144D+00 0.630D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.223 Goal= None Shift= 0.000 - RMSDP=3.05D-07 MaxDP=5.30D-06 DE=-2.09D-07 OVMax= 1.44D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446203451615 Delta-E= -0.000000001093 Rises=F Damp=F - DIIS: error= 7.97D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446203451615 IErMin= 4 ErrMin= 7.97D-07 - ErrMax= 7.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-10 BMatP= 4.06D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.388D-01 0.272D-01 0.206D+00 0.728D+00 - Coeff: 0.388D-01 0.272D-01 0.206D+00 0.728D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.223 Goal= None Shift= 0.000 - RMSDP=7.51D-08 MaxDP=1.52D-06 DE=-1.09D-09 OVMax= 2.74D-06 - - Cycle 8 Pass 1 IDiag 1: - E= -118.446203451659 Delta-E= -0.000000000043 Rises=F Damp=F - DIIS: error= 2.92D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446203451659 IErMin= 5 ErrMin= 2.92D-07 - ErrMax= 2.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-11 BMatP= 1.70D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.177D-01-0.101D-01-0.537D-02 0.300D+00 0.733D+00 - Coeff: -0.177D-01-0.101D-01-0.537D-02 0.300D+00 0.733D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.223 Goal= None Shift= 0.000 - RMSDP=2.84D-08 MaxDP=4.49D-07 DE=-4.35D-11 OVMax= 1.01D-06 - - Cycle 9 Pass 1 IDiag 1: - E= -118.446203451667 Delta-E= -0.000000000008 Rises=F Damp=F - DIIS: error= 4.69D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.446203451667 IErMin= 6 ErrMin= 4.69D-08 - ErrMax= 4.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.86D-13 BMatP= 2.72D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.799D-02-0.467D-02-0.939D-02 0.822D-01 0.268D+00 0.671D+00 - Coeff: -0.799D-02-0.467D-02-0.939D-02 0.822D-01 0.268D+00 0.671D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.223 Goal= None Shift= 0.000 - RMSDP=4.33D-09 MaxDP=4.96D-08 DE=-7.79D-12 OVMax= 1.40D-07 - - SCF Done: E(UB3LYP) = -118.446203452 A.U. after 9 cycles - NFock= 9 Conv=0.43D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178485049465D+02 PE=-4.191238645222D+02 EE= 1.101776590047D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:05:16 2021, MaxMem= 3355443200 cpu: 42.7 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:05:16 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:05:16 2021, MaxMem= 3355443200 cpu: 3.9 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:05:17 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:05:18 2021, MaxMem= 3355443200 cpu: 14.5 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.16346834D-01-9.21181021D-02-2.08448552D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000004340 0.000001270 -0.000004136 - 2 6 -0.000000453 -0.000004336 0.000015562 - 3 6 -0.000012486 0.000003755 0.000001408 - 4 1 -0.000007330 0.000012280 0.000004518 - 5 1 0.000015882 -0.000003612 0.000004998 - 6 1 -0.000010850 -0.000014376 -0.000004541 - 7 1 -0.000014954 0.000003377 -0.000018259 - 8 1 0.000000624 0.000001880 -0.000000526 - 9 1 0.000018130 -0.000004320 0.000025088 - 10 1 0.000007097 0.000004082 -0.000024112 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000025088 RMS 0.000010846 - Leave Link 716 at Sat Jun 26 11:05:18 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000030600 RMS 0.000009840 - Search for a saddle point. - Step number 36 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 31 32 33 34 35 - 36 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00013 -0.00000 0.00002 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14291 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34115 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 R9 D7 D9 D8 - 1 -0.99692 0.07003 0.02004 0.01997 0.01981 - D2 D1 D4 D3 D6 - 1 0.00303 0.00301 0.00291 0.00289 0.00278 - Eigenvalue 2 is -4.21D-07 should be greater than 0.000000 Eigenvector: - D9 D8 D7 R9 A13 - 1 0.56930 0.56922 0.56913 0.16095 0.04545 - D1 D3 D2 D5 D4 - 1 -0.00072 -0.00063 -0.00063 -0.00061 -0.00053 - RFO step: Lambda0=1.081877668D-08 Lambda=-4.38439620D-06. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.188 - Iteration 1 RMS(Cart)= 0.05770161 RMS(Int)= 0.00100342 - Iteration 2 RMS(Cart)= 0.00234252 RMS(Int)= 0.00000212 - Iteration 3 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000000 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 1.52D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83541 -0.00000 0.00000 -0.00001 -0.00001 2.83540 - R2 2.07068 -0.00002 0.00000 -0.00001 -0.00001 2.07066 - R3 2.06466 -0.00002 0.00000 -0.00001 -0.00001 2.06465 - R4 2.07067 -0.00002 0.00000 -0.00001 -0.00001 2.07066 - R5 2.51217 -0.00001 0.00000 -0.00001 -0.00001 2.51217 - R6 2.05771 -0.00002 0.00000 -0.00002 -0.00002 2.05769 - R7 2.05269 -0.00003 0.00000 -0.00003 -0.00003 2.05266 - R8 2.04885 -0.00003 0.00000 -0.00002 -0.00002 2.04883 - R9 9.54938 0.00000 0.00000 0.04482 0.04482 9.59420 - A1 1.93830 0.00000 0.00000 0.00000 0.00000 1.93831 - A2 1.94682 0.00001 0.00000 0.00006 0.00006 1.94688 - A3 1.93828 -0.00000 0.00000 -0.00003 -0.00003 1.93825 - A4 1.88838 -0.00000 0.00000 -0.00001 -0.00001 1.88837 - A5 1.86047 0.00000 0.00000 -0.00000 -0.00000 1.86047 - A6 1.88841 -0.00000 0.00000 -0.00002 -0.00002 1.88839 - A7 2.18682 0.00001 0.00000 0.00006 0.00006 2.18688 - A8 2.02327 -0.00001 0.00000 -0.00004 -0.00004 2.02323 - A9 2.07310 -0.00000 0.00000 -0.00002 -0.00002 2.07308 - A10 2.12209 0.00001 0.00000 0.00003 0.00003 2.12212 - A11 2.12345 -0.00000 0.00000 -0.00002 -0.00002 2.12343 - A12 2.03765 -0.00000 0.00000 -0.00001 -0.00001 2.03763 - A13 2.46880 -0.00000 0.00000 0.01146 0.01146 2.48026 - D1 -2.10782 -0.00000 0.00000 -0.00035 -0.00035 -2.10817 - D2 1.03378 -0.00000 0.00000 -0.00031 -0.00031 1.03347 - D3 0.00020 -0.00000 0.00000 -0.00032 -0.00032 -0.00012 - D4 -3.14139 -0.00000 0.00000 -0.00028 -0.00028 3.14152 - D5 2.10825 -0.00000 0.00000 -0.00033 -0.00033 2.10792 - D6 -1.03334 -0.00000 0.00000 -0.00029 -0.00029 -1.03363 - D7 -1.93662 0.00000 0.00000 0.10949 0.10949 -1.82713 - D8 2.23304 0.00000 0.00000 0.10950 0.10950 2.34254 - D9 0.20554 0.00001 0.00000 0.10953 0.10953 0.31506 - D10 0.00000 -0.00000 0.00000 0.00005 0.00005 0.00005 - D11 3.14159 0.00000 0.00000 0.00004 0.00004 -3.14156 - D12 3.14159 -0.00000 0.00000 0.00001 0.00001 -3.14159 - D13 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 - Item Value Threshold Converged? - Maximum Force 0.000031 0.000015 NO - RMS Force 0.000010 0.000010 YES - Maximum Displacement 0.152331 0.000060 NO - RMS Displacement 0.057694 0.000040 NO - Predicted change in Energy=-8.287134D-07 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:05:18 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.362845 -0.573575 -0.322931 - 2 6 0 -0.203964 -0.714701 1.059133 - 3 6 0 -1.493925 -0.640058 1.371679 - 4 1 0 0.914433 -1.473848 -0.616059 - 5 1 0 -0.421986 -0.398365 -1.062556 - 6 1 0 1.073172 0.259185 -0.373930 - 7 1 0 0.518644 -0.892024 1.854157 - 8 1 0 1.544842 5.025711 -2.057385 - 9 1 0 -2.253439 -0.464738 0.615191 - 10 1 0 -1.839326 -0.751108 2.393366 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500430 0.000000 - 3 C 2.514701 1.329382 0.000000 - 4 H 1.095748 2.152530 3.232104 0.000000 - 5 H 1.092567 2.156193 2.670763 1.772579 0.000000 - 6 H 1.095744 2.152487 3.231992 1.757051 1.772590 - 7 H 2.205765 1.088884 2.084875 2.568489 3.104142 - 8 H 5.979753 6.761903 7.286530 6.687234 5.854801 - 9 H 2.781521 2.111851 1.086219 3.545376 2.484646 - 10 H 3.501335 2.110904 1.084195 4.142726 3.751891 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568493 0.000000 - 8 H 5.077032 7.167484 0.000000 - 9 H 3.545245 3.066276 7.191288 0.000000 - 10 H 4.142616 2.422938 8.039490 1.848081 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 5.23D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.793130 -0.760474 0.222433 - 2 6 0 0.429138 -0.167773 -0.414794 - 3 6 0 1.250076 0.704244 0.162184 - 4 1 0 -0.723618 -1.853128 0.266467 - 5 1 0 -0.937142 -0.386538 1.238866 - 6 1 0 -1.692379 -0.527224 -0.358601 - 7 1 0 0.640707 -0.492920 -1.432235 - 8 1 0 -5.805672 2.448856 -0.353820 - 9 1 0 1.082481 1.059318 1.174956 - 10 1 0 2.119116 1.095660 -0.354576 - --------------------------------------------------------------------- - Rotational constants (GHZ): 15.5004425 6.1474346 5.1581053 - Leave Link 202 at Sat Jun 26 11:05:18 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.6549848953 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:05:18 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:05:19 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:05:19 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.999842 -0.017607 -0.001569 -0.001890 Ang= -2.04 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462730040761 - Leave Link 401 at Sat Jun 26 11:05:19 2021, MaxMem= 3355443200 cpu: 2.9 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.445484186194 - DIIS: error= 2.43D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.445484186194 IErMin= 1 ErrMin= 2.43D-03 - ErrMax= 2.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-03 BMatP= 1.43D-03 - IDIUse=3 WtCom= 9.76D-01 WtEn= 2.43D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - GapD= 0.618 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=2.06D-04 MaxDP=2.11D-03 OVMax= 1.32D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446194002366 Delta-E= -0.000709816172 Rises=F Damp=F - DIIS: error= 3.49D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446194002366 IErMin= 2 ErrMin= 3.49D-04 - ErrMax= 3.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-05 BMatP= 1.43D-03 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.49D-03 - Coeff-Com: -0.841D-01 0.108D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.838D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.223 Goal= None Shift= 0.000 - RMSDP=3.57D-05 MaxDP=3.46D-04 DE=-7.10D-04 OVMax= 2.41D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -118.446205140559 Delta-E= -0.000011138193 Rises=F Damp=F - DIIS: error= 5.04D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446205140559 IErMin= 3 ErrMin= 5.04D-05 - ErrMax= 5.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-07 BMatP= 1.39D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.439D-02 0.181D-01 0.986D+00 - Coeff: -0.439D-02 0.181D-01 0.986D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.223 Goal= None Shift= 0.000 - RMSDP=4.75D-06 MaxDP=5.39D-05 DE=-1.11D-05 OVMax= 2.64D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 4 Pass 1 IDiag 1: - E= -118.446203652687 Delta-E= 0.000001487872 Rises=F Damp=F - DIIS: error= 2.65D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446203652687 IErMin= 1 ErrMin= 2.65D-05 - ErrMax= 2.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-07 BMatP= 1.54D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.223 Goal= None Shift= 0.000 - RMSDP=4.75D-06 MaxDP=5.39D-05 DE= 1.49D-06 OVMax= 2.59D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446203590076 Delta-E= 0.000000062611 Rises=F Damp=F - DIIS: error= 5.31D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -118.446203652687 IErMin= 1 ErrMin= 2.65D-05 - ErrMax= 5.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-07 BMatP= 1.54D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.624D+00 0.376D+00 - Coeff: 0.624D+00 0.376D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.223 Goal= None Shift= 0.000 - RMSDP=2.25D-06 MaxDP=5.22D-05 DE= 6.26D-08 OVMax= 1.85D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446203693119 Delta-E= -0.000000103043 Rises=F Damp=F - DIIS: error= 6.29D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446203693119 IErMin= 3 ErrMin= 6.29D-06 - ErrMax= 6.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.34D-09 BMatP= 1.54D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.251D+00 0.183D+00 0.566D+00 - Coeff: 0.251D+00 0.183D+00 0.566D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.223 Goal= None Shift= 0.000 - RMSDP=3.42D-07 MaxDP=7.89D-06 DE=-1.03D-07 OVMax= 2.11D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446203694749 Delta-E= -0.000000001630 Rises=F Damp=F - DIIS: error= 1.08D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446203694749 IErMin= 4 ErrMin= 1.08D-06 - ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-10 BMatP= 6.34D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.512D-01 0.430D-01 0.221D+00 0.685D+00 - Coeff: 0.512D-01 0.430D-01 0.221D+00 0.685D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.223 Goal= None Shift= 0.000 - RMSDP=8.45D-08 MaxDP=1.87D-06 DE=-1.63D-09 OVMax= 3.45D-06 - - Cycle 8 Pass 1 IDiag 1: - E= -118.446203694823 Delta-E= -0.000000000075 Rises=F Damp=F - DIIS: error= 2.29D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446203694823 IErMin= 5 ErrMin= 2.29D-07 - ErrMax= 2.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-11 BMatP= 2.83D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.158D-01-0.924D-02 0.186D-02 0.233D+00 0.790D+00 - Coeff: -0.158D-01-0.924D-02 0.186D-02 0.233D+00 0.790D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.223 Goal= None Shift= 0.000 - RMSDP=2.83D-08 MaxDP=3.46D-07 DE=-7.48D-11 OVMax= 1.05D-06 - - Cycle 9 Pass 1 IDiag 1: - E= -118.446203694830 Delta-E= -0.000000000007 Rises=F Damp=F - DIIS: error= 4.34D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.446203694830 IErMin= 6 ErrMin= 4.34D-08 - ErrMax= 4.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-13 BMatP= 2.27D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.737D-02-0.469D-02-0.671D-02 0.581D-01 0.272D+00 0.689D+00 - Coeff: -0.737D-02-0.469D-02-0.671D-02 0.581D-01 0.272D+00 0.689D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.223 Goal= None Shift= 0.000 - RMSDP=4.23D-09 MaxDP=8.09D-08 DE=-6.88D-12 OVMax= 1.33D-07 - - SCF Done: E(UB3LYP) = -118.446203695 A.U. after 9 cycles - NFock= 9 Conv=0.42D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178485822013D+02 PE=-4.191309721914D+02 EE= 1.101812013999D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:05:24 2021, MaxMem= 3355443200 cpu: 47.4 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:05:24 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:05:25 2021, MaxMem= 3355443200 cpu: 3.5 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:05:25 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:05:26 2021, MaxMem= 3355443200 cpu: 15.6 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.14414986D-01-9.39652496D-02-2.30579634D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000002136 0.000002261 -0.000006288 - 2 6 0.000001584 -0.000003618 0.000012292 - 3 6 -0.000008522 0.000001280 0.000002688 - 4 1 -0.000005455 0.000009420 0.000003718 - 5 1 0.000010977 -0.000001970 0.000007542 - 6 1 -0.000008043 -0.000011490 -0.000004079 - 7 1 -0.000010334 0.000002356 -0.000013417 - 8 1 0.000000584 0.000001832 -0.000000492 - 9 1 0.000011821 -0.000002311 0.000015915 - 10 1 0.000005251 0.000002239 -0.000017881 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000017881 RMS 0.000007898 - Leave Link 716 at Sat Jun 26 11:05:27 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000019326 RMS 0.000006783 - Search for a saddle point. - Step number 37 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 34 35 36 37 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00013 0.00001 0.00002 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11573 0.13256 0.14291 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34115 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 R9 D8 D9 D7 - 1 -0.99741 0.04765 -0.03095 -0.03080 -0.03071 - D2 D1 D4 D3 D6 - 1 0.00299 0.00296 0.00287 0.00284 0.00272 - RFO step: Lambda0=2.248811364D-08 Lambda=-6.35008379D-07. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.303 - Iteration 1 RMS(Cart)= 0.01723466 RMS(Int)= 0.00010462 - Iteration 2 RMS(Cart)= 0.00020270 RMS(Int)= 0.00000002 - Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.04D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83540 -0.00000 0.00000 -0.00000 -0.00000 2.83540 - R2 2.07066 -0.00001 0.00000 -0.00001 -0.00001 2.07065 - R3 2.06465 -0.00001 0.00000 -0.00001 -0.00001 2.06464 - R4 2.07066 -0.00001 0.00000 -0.00001 -0.00001 2.07065 - R5 2.51217 -0.00001 0.00000 -0.00000 -0.00000 2.51216 - R6 2.05769 -0.00002 0.00000 -0.00001 -0.00001 2.05768 - R7 2.05266 -0.00002 0.00000 -0.00002 -0.00002 2.05264 - R8 2.04883 -0.00002 0.00000 -0.00002 -0.00002 2.04882 - R9 9.59420 0.00000 0.00000 0.04955 0.04955 9.64375 - A1 1.93831 -0.00000 0.00000 -0.00000 -0.00000 1.93830 - A2 1.94688 0.00000 0.00000 0.00001 0.00001 1.94689 - A3 1.93825 0.00000 0.00000 0.00000 0.00000 1.93826 - A4 1.88837 0.00000 0.00000 0.00000 0.00000 1.88837 - A5 1.86047 -0.00000 0.00000 -0.00000 -0.00000 1.86047 - A6 1.88839 -0.00000 0.00000 -0.00001 -0.00001 1.88838 - A7 2.18688 0.00000 0.00000 0.00001 0.00001 2.18689 - A8 2.02323 -0.00000 0.00000 -0.00001 -0.00001 2.02322 - A9 2.07308 -0.00000 0.00000 -0.00000 -0.00000 2.07308 - A10 2.12212 0.00000 0.00000 0.00001 0.00001 2.12213 - A11 2.12343 0.00000 0.00000 -0.00000 -0.00000 2.12343 - A12 2.03763 -0.00000 0.00000 -0.00001 -0.00001 2.03762 - A13 2.48026 0.00000 0.00000 -0.00438 -0.00438 2.47587 - D1 -2.10817 -0.00000 0.00000 -0.00011 -0.00011 -2.10828 - D2 1.03347 -0.00000 0.00000 -0.00010 -0.00010 1.03336 - D3 -0.00012 -0.00000 0.00000 -0.00010 -0.00010 -0.00022 - D4 3.14152 -0.00000 0.00000 -0.00010 -0.00010 3.14142 - D5 2.10792 -0.00000 0.00000 -0.00011 -0.00011 2.10782 - D6 -1.03363 -0.00000 0.00000 -0.00010 -0.00010 -1.03373 - D7 -1.82713 0.00000 0.00000 0.02934 0.02934 -1.79780 - D8 2.34254 0.00000 0.00000 0.02934 0.02934 2.37188 - D9 0.31506 0.00000 0.00000 0.02935 0.02935 0.34441 - D10 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 - D11 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 - D12 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 - D13 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 - Item Value Threshold Converged? - Maximum Force 0.000019 0.000015 NO - RMS Force 0.000007 0.000010 YES - Maximum Displacement 0.040364 0.000060 NO - RMS Displacement 0.017288 0.000040 NO - Predicted change in Energy=-1.596170D-07 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:05:27 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.364939 -0.587245 -0.325013 - 2 6 0 -0.202814 -0.713664 1.058085 - 3 6 0 -1.492365 -0.629158 1.369805 - 4 1 0 0.911569 -1.492975 -0.610498 - 5 1 0 -0.418804 -0.413885 -1.066217 - 6 1 0 1.079870 0.241109 -0.382858 - 7 1 0 0.518694 -0.888422 1.854663 - 8 1 0 1.529498 5.046338 -2.041406 - 9 1 0 -2.250803 -0.455871 0.611783 - 10 1 0 -1.838488 -0.729748 2.392322 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500429 0.000000 - 3 C 2.514705 1.329380 0.000000 - 4 H 1.095743 2.152521 3.232132 0.000000 - 5 H 1.092561 2.156195 2.670782 1.772571 0.000000 - 6 H 1.095739 2.152485 3.231963 1.757040 1.772575 - 7 H 2.205751 1.088876 2.084866 2.568434 3.104131 - 8 H 6.003288 6.766490 7.278687 6.722496 5.878853 - 9 H 2.781537 2.111848 1.086211 3.545441 2.484686 - 10 H 3.501329 2.110894 1.084187 4.142735 3.751901 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568513 0.000000 - 8 H 5.103252 7.170946 0.000000 - 9 H 3.545205 3.066263 7.183620 0.000000 - 10 H 4.142584 2.422924 8.022746 1.848062 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.01D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.785161 -0.774649 0.219690 - 2 6 0 0.428519 -0.163210 -0.416242 - 3 6 0 1.241300 0.713384 0.165326 - 4 1 0 -0.703307 -1.866768 0.254731 - 5 1 0 -0.930355 -0.410510 1.239500 - 6 1 0 -1.688670 -0.546845 -0.356869 - 7 1 0 0.640751 -0.477883 -1.436825 - 8 1 0 -5.803443 2.471705 -0.343776 - 9 1 0 1.072697 1.058524 1.181351 - 10 1 0 2.104374 1.118624 -0.350760 - --------------------------------------------------------------------- - Rotational constants (GHZ): 15.2205490 6.1845021 5.1552137 - Leave Link 202 at Sat Jun 26 11:05:27 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.6520713716 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:05:27 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:05:27 2021, MaxMem= 3355443200 cpu: 1.2 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:05:27 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 0.999993 -0.003287 -0.000134 -0.001772 Ang= -0.43 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462733838569 - Leave Link 401 at Sat Jun 26 11:05:27 2021, MaxMem= 3355443200 cpu: 2.8 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446153860516 - DIIS: error= 6.78D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446153860516 IErMin= 1 ErrMin= 6.78D-04 - ErrMax= 6.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-04 BMatP= 1.04D-04 - IDIUse=3 WtCom= 9.93D-01 WtEn= 6.78D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=5.64D-05 MaxDP=6.56D-04 OVMax= 2.39D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446203854253 Delta-E= -0.000049993737 Rises=F Damp=F - DIIS: error= 7.24D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446203854253 IErMin= 2 ErrMin= 7.24D-05 - ErrMax= 7.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-07 BMatP= 1.04D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.808D-01 0.108D+01 - Coeff: -0.808D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.224 Goal= None Shift= 0.000 - RMSDP=8.47D-06 MaxDP=8.92D-05 DE=-5.00D-05 OVMax= 4.17D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446203781473 Delta-E= 0.000000072780 Rises=F Damp=F - DIIS: error= 1.20D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446203781473 IErMin= 1 ErrMin= 1.20D-05 - ErrMax= 1.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-08 BMatP= 2.45D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.224 Goal= None Shift= 0.000 - RMSDP=8.47D-06 MaxDP=8.92D-05 DE= 7.28D-08 OVMax= 7.73D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446203784981 Delta-E= -0.000000003509 Rises=F Damp=F - DIIS: error= 1.56D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446203784981 IErMin= 1 ErrMin= 1.20D-05 - ErrMax= 1.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-08 BMatP= 2.45D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.533D+00 0.467D+00 - Coeff: 0.533D+00 0.467D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.224 Goal= None Shift= 0.000 - RMSDP=7.54D-07 MaxDP=1.56D-05 DE=-3.51D-09 OVMax= 6.30D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446203791883 Delta-E= -0.000000006902 Rises=F Damp=F - DIIS: error= 5.69D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446203791883 IErMin= 3 ErrMin= 5.69D-06 - ErrMax= 5.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-09 BMatP= 2.45D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.115D+00 0.268D+00 0.617D+00 - Coeff: 0.115D+00 0.268D+00 0.617D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.224 Goal= None Shift= 0.000 - RMSDP=2.68D-07 MaxDP=4.32D-06 DE=-6.90D-09 OVMax= 1.92D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446203792908 Delta-E= -0.000000001025 Rises=F Damp=F - DIIS: error= 5.83D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446203792908 IErMin= 4 ErrMin= 5.83D-07 - ErrMax= 5.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-10 BMatP= 3.89D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.289D-01 0.160D-01 0.170D+00 0.843D+00 - Coeff: -0.289D-01 0.160D-01 0.170D+00 0.843D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.224 Goal= None Shift= 0.000 - RMSDP=6.20D-08 MaxDP=1.15D-06 DE=-1.02D-09 OVMax= 2.54D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446203792943 Delta-E= -0.000000000035 Rises=F Damp=F - DIIS: error= 1.94D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446203792943 IErMin= 5 ErrMin= 1.94D-07 - ErrMax= 1.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-11 BMatP= 1.17D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.189D-01-0.541D-02 0.512D-01 0.405D+00 0.568D+00 - Coeff: -0.189D-01-0.541D-02 0.512D-01 0.405D+00 0.568D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.224 Goal= None Shift= 0.000 - RMSDP=1.75D-08 MaxDP=3.96D-07 DE=-3.50D-11 OVMax= 5.70D-07 - - Cycle 8 Pass 1 IDiag 1: - E= -118.446203792947 Delta-E= -0.000000000004 Rises=F Damp=F - DIIS: error= 2.54D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.446203792947 IErMin= 6 ErrMin= 2.54D-08 - ErrMax= 2.54D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-13 BMatP= 1.76D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.566D-02-0.287D-02 0.106D-01 0.113D+00 0.211D+00 0.675D+00 - Coeff: -0.566D-02-0.287D-02 0.106D-01 0.113D+00 0.211D+00 0.675D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.224 Goal= None Shift= 0.000 - RMSDP=3.25D-09 MaxDP=4.31D-08 DE=-4.43D-12 OVMax= 9.51D-08 - - SCF Done: E(UB3LYP) = -118.446203793 A.U. after 8 cycles - NFock= 8 Conv=0.32D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178486450717D+02 PE=-4.191252118055D+02 EE= 1.101782915693D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:05:32 2021, MaxMem= 3355443200 cpu: 46.0 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:05:32 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:05:33 2021, MaxMem= 3355443200 cpu: 3.7 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:05:33 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:05:34 2021, MaxMem= 3355443200 cpu: 14.9 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.13399752D-01-9.50643915D-02-2.34835100D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000001095 0.000001704 -0.000005258 - 2 6 0.000001390 -0.000002462 0.000009204 - 3 6 -0.000006099 0.000000765 0.000002091 - 4 1 -0.000003969 0.000006711 0.000002488 - 5 1 0.000007313 -0.000001209 0.000005955 - 6 1 -0.000005602 -0.000008800 -0.000002961 - 7 1 -0.000007155 0.000001561 -0.000009696 - 8 1 0.000000569 0.000001917 -0.000000515 - 9 1 0.000008416 -0.000001705 0.000011081 - 10 1 0.000004041 0.000001517 -0.000012390 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000012390 RMS 0.000005663 - Leave Link 716 at Sat Jun 26 11:05:35 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000013422 RMS 0.000004775 - Search for a saddle point. - Step number 38 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 35 36 37 38 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00013 0.00000 0.00002 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11573 0.13256 0.14291 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34115 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 0.99220 0.07156 0.07141 0.07131 0.01358 - D2 D1 D4 D3 D6 - 1 -0.00296 -0.00293 -0.00284 -0.00281 -0.00269 - RFO step: Lambda0=4.025431504D-08 Lambda=-1.12191124D-06. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.109 - Iteration 1 RMS(Cart)= 0.01010449 RMS(Int)= 0.00003626 - Iteration 2 RMS(Cart)= 0.00006945 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 3.64D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83540 -0.00000 0.00000 -0.00000 -0.00000 2.83540 - R2 2.07065 -0.00001 0.00000 -0.00000 -0.00000 2.07065 - R3 2.06464 -0.00001 0.00000 -0.00000 -0.00000 2.06464 - R4 2.07065 -0.00001 0.00000 -0.00000 -0.00000 2.07064 - R5 2.51216 -0.00001 0.00000 -0.00000 -0.00000 2.51216 - R6 2.05768 -0.00001 0.00000 -0.00001 -0.00001 2.05767 - R7 2.05264 -0.00001 0.00000 -0.00001 -0.00001 2.05263 - R8 2.04882 -0.00001 0.00000 -0.00001 -0.00001 2.04881 - R9 9.64375 0.00000 0.00000 0.04968 0.04968 9.69343 - A1 1.93830 -0.00000 0.00000 -0.00000 -0.00000 1.93830 - A2 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 - A3 1.93826 0.00000 0.00000 0.00000 0.00000 1.93826 - A4 1.88837 0.00000 0.00000 0.00000 0.00000 1.88837 - A5 1.86047 -0.00000 0.00000 -0.00000 -0.00000 1.86046 - A6 1.88838 -0.00000 0.00000 -0.00000 -0.00000 1.88838 - A7 2.18689 0.00000 0.00000 0.00000 0.00000 2.18689 - A8 2.02322 -0.00000 0.00000 -0.00000 -0.00000 2.02322 - A9 2.07308 -0.00000 0.00000 -0.00000 -0.00000 2.07308 - A10 2.12213 0.00000 0.00000 0.00000 0.00000 2.12213 - A11 2.12343 0.00000 0.00000 -0.00000 -0.00000 2.12343 - A12 2.03762 -0.00000 0.00000 -0.00000 -0.00000 2.03762 - A13 2.47587 0.00000 0.00000 -0.00523 -0.00523 2.47065 - D1 -2.10828 -0.00000 0.00000 -0.00004 -0.00004 -2.10831 - D2 1.03336 -0.00000 0.00000 -0.00004 -0.00004 1.03333 - D3 -0.00022 -0.00000 0.00000 -0.00004 -0.00004 -0.00026 - D4 3.14142 -0.00000 0.00000 -0.00003 -0.00003 3.14139 - D5 2.10782 0.00000 0.00000 -0.00004 -0.00004 2.10778 - D6 -1.03373 0.00000 0.00000 -0.00003 -0.00003 -1.03376 - D7 -1.79780 0.00000 0.00000 0.01204 0.01204 -1.78575 - D8 2.37188 0.00000 0.00000 0.01205 0.01205 2.38393 - D9 0.34441 0.00000 0.00000 0.01205 0.01205 0.35645 - D10 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 - D11 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 - D12 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 - D13 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 - Item Value Threshold Converged? - Maximum Force 0.000013 0.000015 YES - RMS Force 0.000005 0.000010 YES - Maximum Displacement 0.036431 0.000060 NO - RMS Displacement 0.010127 0.000040 NO - Predicted change in Energy=-1.136771D-07 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:05:35 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.366329 -0.595036 -0.325029 - 2 6 0 -0.202613 -0.715198 1.058138 - 3 6 0 -1.491905 -0.624011 1.369039 - 4 1 0 0.909000 -1.503978 -0.607836 - 5 1 0 -0.416287 -0.420129 -1.067056 - 6 1 0 1.085012 0.229929 -0.384759 - 7 1 0 0.517736 -0.891106 1.855508 - 8 1 0 1.522169 5.065617 -2.039213 - 9 1 0 -2.249209 -0.449301 0.610215 - 10 1 0 -1.838937 -0.720307 2.391658 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500428 0.000000 - 3 C 2.514705 1.329380 0.000000 - 4 H 1.095740 2.152517 3.232140 0.000000 - 5 H 1.092559 2.156194 2.670783 1.772568 0.000000 - 6 H 1.095737 2.152485 3.231954 1.757036 1.772569 - 7 H 2.205747 1.088873 2.084862 2.568416 3.104126 - 8 H 6.026391 6.781318 7.285101 6.751622 5.898822 - 9 H 2.781539 2.111845 1.086207 3.545458 2.484691 - 10 H 3.501325 2.110891 1.084183 4.142737 3.751899 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568523 0.000000 - 8 H 5.129542 7.187509 0.000000 - 9 H 3.545187 3.066257 7.187286 0.000000 - 10 H 4.142574 2.422920 8.025370 1.848055 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 4.46D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.779546 -0.782940 0.218611 - 2 6 0 0.429673 -0.161710 -0.416328 - 3 6 0 1.235493 0.720596 0.166286 - 4 1 0 -0.689368 -1.874430 0.252752 - 5 1 0 -0.927909 -0.420793 1.238671 - 6 1 0 -1.684548 -0.561551 -0.358103 - 7 1 0 0.644709 -0.473907 -1.437081 - 8 1 0 -5.816095 2.478554 -0.341054 - 9 1 0 1.063854 1.063599 1.182522 - 10 1 0 2.095643 1.132850 -0.349118 - --------------------------------------------------------------------- - Rotational constants (GHZ): 15.0562196 6.1977858 5.1451312 - Leave Link 202 at Sat Jun 26 11:05:35 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.6472995878 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:05:35 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:05:35 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:05:35 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.999998 -0.000902 0.000076 -0.001731 Ang= -0.22 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462735923898 - Leave Link 401 at Sat Jun 26 11:05:35 2021, MaxMem= 3355443200 cpu: 2.9 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446188744044 - DIIS: error= 3.83D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446188744044 IErMin= 1 ErrMin= 3.83D-04 - ErrMax= 3.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-05 BMatP= 3.33D-05 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.83D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=3.21D-05 MaxDP=4.52D-04 OVMax= 1.46D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446204191674 Delta-E= -0.000015447630 Rises=F Damp=F - DIIS: error= 4.83D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446204191674 IErMin= 2 ErrMin= 4.83D-05 - ErrMax= 4.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-07 BMatP= 3.33D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.785D-01 0.108D+01 - Coeff: -0.785D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.224 Goal= None Shift= 0.000 - RMSDP=4.29D-06 MaxDP=5.51D-05 DE=-1.54D-05 OVMax= 2.45D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446203889392 Delta-E= 0.000000302282 Rises=F Damp=F - DIIS: error= 6.56D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446203889392 IErMin= 1 ErrMin= 6.56D-06 - ErrMax= 6.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 1.03D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.224 Goal= None Shift= 0.000 - RMSDP=4.29D-06 MaxDP=5.51D-05 DE= 3.02D-07 OVMax= 5.47D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446203889611 Delta-E= -0.000000000219 Rises=F Damp=F - DIIS: error= 1.16D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446203889611 IErMin= 1 ErrMin= 6.56D-06 - ErrMax= 1.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-08 BMatP= 1.03D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.564D+00 0.436D+00 - Coeff: 0.564D+00 0.436D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.224 Goal= None Shift= 0.000 - RMSDP=5.12D-07 MaxDP=1.09D-05 DE=-2.19D-10 OVMax= 4.34D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446203893447 Delta-E= -0.000000003836 Rises=F Damp=F - DIIS: error= 3.16D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446203893447 IErMin= 3 ErrMin= 3.16D-06 - ErrMax= 3.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 1.03D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.889D-01 0.220D+00 0.691D+00 - Coeff: 0.889D-01 0.220D+00 0.691D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.224 Goal= None Shift= 0.000 - RMSDP=1.67D-07 MaxDP=2.70D-06 DE=-3.84D-09 OVMax= 1.09D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446203893764 Delta-E= -0.000000000317 Rises=F Damp=F - DIIS: error= 3.98D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446203893764 IErMin= 4 ErrMin= 3.98D-07 - ErrMax= 3.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.03D-11 BMatP= 1.21D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.225D-01 0.315D-01 0.240D+00 0.751D+00 - Coeff: -0.225D-01 0.315D-01 0.240D+00 0.751D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.224 Goal= None Shift= 0.000 - RMSDP=3.94D-08 MaxDP=8.98D-07 DE=-3.17D-10 OVMax= 1.55D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446203893779 Delta-E= -0.000000000015 Rises=F Damp=F - DIIS: error= 1.23D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446203893779 IErMin= 5 ErrMin= 1.23D-07 - ErrMax= 1.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.86D-12 BMatP= 6.03D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.165D-01-0.232D-04 0.693D-01 0.366D+00 0.582D+00 - Coeff: -0.165D-01-0.232D-04 0.693D-01 0.366D+00 0.582D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.224 Goal= None Shift= 0.000 - RMSDP=1.16D-08 MaxDP=2.68D-07 DE=-1.49D-11 OVMax= 4.13D-07 - - Cycle 8 Pass 1 IDiag 1: - E= -118.446203893782 Delta-E= -0.000000000003 Rises=F Damp=F - DIIS: error= 1.76D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.446203893782 IErMin= 6 ErrMin= 1.76D-08 - ErrMax= 1.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-13 BMatP= 8.86D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.299D-02-0.159D-02 0.499D-02 0.575D-01 0.147D+00 0.795D+00 - Coeff: -0.299D-02-0.159D-02 0.499D-02 0.575D-01 0.147D+00 0.795D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.224 Goal= None Shift= 0.000 - RMSDP=2.04D-09 MaxDP=3.30D-08 DE=-2.90D-12 OVMax= 6.30D-08 - - SCF Done: E(UB3LYP) = -118.446203894 A.U. after 8 cycles - NFock= 8 Conv=0.20D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178486705705D+02 PE=-4.191156969344D+02 EE= 1.101735228823D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:05:40 2021, MaxMem= 3355443200 cpu: 44.9 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:05:40 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:05:41 2021, MaxMem= 3355443200 cpu: 3.7 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:05:41 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:05:42 2021, MaxMem= 3355443200 cpu: 15.6 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.12638977D-01-9.59180952D-02-2.36060054D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000000721 0.000001430 -0.000004844 - 2 6 0.000000930 -0.000002111 0.000008045 - 3 6 -0.000004703 0.000000561 0.000001763 - 4 1 -0.000003423 0.000005757 0.000001999 - 5 1 0.000006015 -0.000000909 0.000005190 - 6 1 -0.000004721 -0.000007862 -0.000002395 - 7 1 -0.000005777 0.000001241 -0.000008266 - 8 1 0.000000562 0.000002033 -0.000000558 - 9 1 0.000006906 -0.000001376 0.000009201 - 10 1 0.000003490 0.000001235 -0.000010134 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000010134 RMS 0.000004771 - Leave Link 716 at Sat Jun 26 11:05:43 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000011101 RMS 0.000003995 - Search for a saddle point. - Step number 39 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 35 36 37 38 39 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00013 -0.00000 0.00002 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11573 0.13256 0.14291 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34115 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 -0.99457 -0.05786 -0.05771 -0.05762 -0.02784 - D2 D1 D4 D3 D6 - 1 0.00313 0.00312 0.00300 0.00299 0.00287 - Eigenvalue 2 is -1.46D-06 should be greater than 0.000000 Eigenvector: - R9 D7 D8 D9 A13 - 1 -0.99255 -0.06658 -0.06657 -0.06655 0.03939 - D5 D1 D6 D3 D2 - 1 0.00119 0.00117 0.00114 0.00112 0.00111 - RFO step: Lambda0=3.359942942D-08 Lambda=-3.07613770D-06. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.037 - Iteration 1 RMS(Cart)= 0.00769961 RMS(Int)= 0.00000631 - Iteration 2 RMS(Cart)= 0.00001303 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 3.79D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83540 -0.00000 0.00000 -0.00000 -0.00000 2.83540 - R2 2.07065 -0.00001 0.00000 -0.00000 -0.00000 2.07065 - R3 2.06464 -0.00001 0.00000 -0.00000 -0.00000 2.06463 - R4 2.07064 -0.00001 0.00000 -0.00000 -0.00000 2.07064 - R5 2.51216 -0.00000 0.00000 -0.00000 -0.00000 2.51216 - R6 2.05767 -0.00001 0.00000 -0.00001 -0.00001 2.05767 - R7 2.05263 -0.00001 0.00000 -0.00001 -0.00001 2.05263 - R8 2.04881 -0.00001 0.00000 -0.00001 -0.00001 2.04880 - R9 9.69343 0.00000 0.00000 0.04993 0.04993 9.74336 - A1 1.93830 -0.00000 0.00000 -0.00000 -0.00000 1.93830 - A2 1.94689 0.00000 0.00000 -0.00000 -0.00000 1.94689 - A3 1.93826 0.00000 0.00000 0.00000 0.00000 1.93826 - A4 1.88837 0.00000 0.00000 0.00000 0.00000 1.88838 - A5 1.86046 -0.00000 0.00000 -0.00000 -0.00000 1.86046 - A6 1.88838 -0.00000 0.00000 -0.00000 -0.00000 1.88838 - A7 2.18689 0.00000 0.00000 -0.00000 -0.00000 2.18689 - A8 2.02322 -0.00000 0.00000 0.00000 0.00000 2.02322 - A9 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 - A10 2.12213 0.00000 0.00000 -0.00000 -0.00000 2.12213 - A11 2.12343 0.00000 0.00000 0.00000 0.00000 2.12343 - A12 2.03762 -0.00000 0.00000 0.00000 0.00000 2.03762 - A13 2.47065 0.00000 0.00000 -0.00263 -0.00263 2.46802 - D1 -2.10831 -0.00000 0.00000 -0.00006 -0.00006 -2.10837 - D2 1.03333 -0.00000 0.00000 -0.00005 -0.00005 1.03328 - D3 -0.00026 -0.00000 0.00000 -0.00005 -0.00005 -0.00031 - D4 3.14139 -0.00000 0.00000 -0.00005 -0.00005 3.14134 - D5 2.10778 0.00000 0.00000 -0.00006 -0.00006 2.10773 - D6 -1.03376 0.00000 0.00000 -0.00005 -0.00005 -1.03381 - D7 -1.78575 -0.00000 0.00000 0.00364 0.00364 -1.78211 - D8 2.38393 0.00000 0.00000 0.00364 0.00364 2.38757 - D9 0.35645 0.00000 0.00000 0.00364 0.00364 0.36010 - D10 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 - D11 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14155 - D12 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 - D13 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 - Item Value Threshold Converged? - Maximum Force 0.000011 0.000015 YES - RMS Force 0.000004 0.000010 YES - Maximum Displacement 0.037852 0.000060 NO - RMS Displacement 0.007700 0.000040 NO - Predicted change in Energy=-1.131739D-07 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:05:43 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.366667 -0.599602 -0.324264 - 2 6 0 -0.202988 -0.717496 1.058804 - 3 6 0 -1.492151 -0.622990 1.369248 - 4 1 0 0.907270 -1.510013 -0.606298 - 5 1 0 -0.415299 -0.423332 -1.066650 - 6 1 0 1.087320 0.223617 -0.384319 - 7 1 0 0.516687 -0.894631 1.856507 - 8 1 0 1.522312 5.085647 -2.044259 - 9 1 0 -2.248793 -0.446938 0.610079 - 10 1 0 -1.839728 -0.717784 2.391818 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500428 0.000000 - 3 C 2.514704 1.329379 0.000000 - 4 H 1.095738 2.152515 3.232153 0.000000 - 5 H 1.092556 2.156192 2.670781 1.772566 0.000000 - 6 H 1.095736 2.152485 3.231936 1.757033 1.772564 - 7 H 2.205745 1.088870 2.084860 2.568396 3.104121 - 8 H 6.051111 6.803097 7.302571 6.778550 5.921056 - 9 H 2.781535 2.111842 1.086204 3.545481 2.484689 - 10 H 3.501321 2.110888 1.084180 4.142744 3.751893 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568540 0.000000 - 8 H 5.155963 7.210477 0.000000 - 9 H 3.545155 3.066250 7.202516 0.000000 - 10 H 4.142558 2.422917 8.041263 1.848049 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 4.30D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.775113 -0.788121 0.218183 - 2 6 0 0.431204 -0.160770 -0.416256 - 3 6 0 1.232053 0.725930 0.166541 - 4 1 0 -0.679265 -1.879114 0.252676 - 5 1 0 -0.925931 -0.426472 1.238057 - 6 1 0 -1.680936 -0.571612 -0.359093 - 7 1 0 0.648462 -0.472158 -1.436783 - 8 1 0 -5.839552 2.476254 -0.339731 - 9 1 0 1.058032 1.068349 1.182565 - 10 1 0 2.090327 1.142520 -0.348497 - --------------------------------------------------------------------- - Rotational constants (GHZ): 14.9588438 6.1935785 5.1303264 - Leave Link 202 at Sat Jun 26 11:05:43 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.6409811446 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:05:43 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:05:43 2021, MaxMem= 3355443200 cpu: 1.4 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:05:43 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.999999 -0.000296 0.000003 -0.001689 Ang= -0.20 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462738066523 - Leave Link 401 at Sat Jun 26 11:05:43 2021, MaxMem= 3355443200 cpu: 2.8 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446200597089 - DIIS: error= 1.97D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446200597089 IErMin= 1 ErrMin= 1.97D-04 - ErrMax= 1.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.17D-06 BMatP= 8.17D-06 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.97D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=1.61D-05 MaxDP=2.31D-04 OVMax= 7.65D-04 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446204364286 Delta-E= -0.000003767197 Rises=F Damp=F - DIIS: error= 2.66D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446204364286 IErMin= 2 ErrMin= 2.66D-05 - ErrMax= 2.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.95D-08 BMatP= 8.17D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.784D-01 0.108D+01 - Coeff: -0.784D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=2.11D-06 MaxDP=2.85D-05 DE=-3.77D-06 OVMax= 1.22D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446204005848 Delta-E= 0.000000358438 Rises=F Damp=F - DIIS: error= 3.51D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446204005848 IErMin= 1 ErrMin= 3.51D-06 - ErrMax= 3.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-09 BMatP= 3.93D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.224 Goal= None Shift= 0.000 - RMSDP=2.11D-06 MaxDP=2.85D-05 DE= 3.58D-07 OVMax= 3.25D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446204006205 Delta-E= -0.000000000357 Rises=F Damp=F - DIIS: error= 6.50D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446204006205 IErMin= 1 ErrMin= 3.51D-06 - ErrMax= 6.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-09 BMatP= 3.93D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.538D+00 0.462D+00 - Coeff: 0.538D+00 0.462D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.224 Goal= None Shift= 0.000 - RMSDP=3.02D-07 MaxDP=6.57D-06 DE=-3.57D-10 OVMax= 2.59D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446204007339 Delta-E= -0.000000001134 Rises=F Damp=F - DIIS: error= 2.28D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446204007339 IErMin= 3 ErrMin= 2.28D-06 - ErrMax= 2.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-10 BMatP= 3.93D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.267D-01 0.251D+00 0.722D+00 - Coeff: 0.267D-01 0.251D+00 0.722D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.224 Goal= None Shift= 0.000 - RMSDP=1.12D-07 MaxDP=1.81D-06 DE=-1.13D-09 OVMax= 7.72D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446204007492 Delta-E= -0.000000000153 Rises=F Damp=F - DIIS: error= 2.54D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446204007492 IErMin= 4 ErrMin= 2.54D-07 - ErrMax= 2.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-11 BMatP= 5.88D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.197D-01 0.708D-01 0.293D+00 0.656D+00 - Coeff: -0.197D-01 0.708D-01 0.293D+00 0.656D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.224 Goal= None Shift= 0.000 - RMSDP=2.32D-08 MaxDP=5.47D-07 DE=-1.53D-10 OVMax= 9.39D-07 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446204007498 Delta-E= -0.000000000006 Rises=F Damp=F - DIIS: error= 6.59D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446204007498 IErMin= 5 ErrMin= 6.59D-08 - ErrMax= 6.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-12 BMatP= 2.47D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.104D-01 0.151D-01 0.861D-01 0.300D+00 0.609D+00 - Coeff: -0.104D-01 0.151D-01 0.861D-01 0.300D+00 0.609D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.224 Goal= None Shift= 0.000 - RMSDP=6.03D-09 MaxDP=1.37D-07 DE=-5.68D-12 OVMax= 2.12D-07 - - SCF Done: E(UB3LYP) = -118.446204007 A.U. after 7 cycles - NFock= 7 Conv=0.60D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178486950786D+02 PE=-4.191030828812D+02 EE= 1.101672026504D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:05:48 2021, MaxMem= 3355443200 cpu: 38.2 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:05:48 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:05:48 2021, MaxMem= 3355443200 cpu: 3.8 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:05:48 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:05:50 2021, MaxMem= 3355443200 cpu: 15.7 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.12104565D-01-9.65213014D-02-2.36394784D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000000423 0.000001358 -0.000004045 - 2 6 0.000000120 -0.000001771 0.000006715 - 3 6 -0.000002998 0.000000302 0.000001381 - 4 1 -0.000002915 0.000004807 0.000001576 - 5 1 0.000004881 -0.000000607 0.000004273 - 6 1 -0.000003796 -0.000007166 -0.000002018 - 7 1 -0.000004379 0.000001003 -0.000006827 - 8 1 0.000000552 0.000002119 -0.000000598 - 9 1 0.000005273 -0.000001040 0.000007484 - 10 1 0.000002841 0.000000996 -0.000007940 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000007940 RMS 0.000003886 - Leave Link 716 at Sat Jun 26 11:05:50 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000008804 RMS 0.000003254 - Search for a saddle point. - Step number 40 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 35 36 37 38 39 - 40 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00013 -0.00000 0.00002 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14291 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34115 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 D1 - 1 -0.99760 -0.03976 -0.03961 -0.03953 0.00326 - D2 R9 D3 D4 D5 - 1 0.00325 0.00321 0.00312 0.00312 0.00300 - Eigenvalue 2 is -2.04D-06 should be greater than 0.000000 Eigenvector: - R9 D9 D8 D7 A13 - 1 -0.99522 0.05608 0.05607 0.05606 -0.00986 - D5 D1 D6 D2 D3 - 1 0.00102 0.00100 0.00098 0.00096 0.00096 - RFO step: Lambda0=2.239031399D-08 Lambda=-3.50231665D-06. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.032 - Iteration 1 RMS(Cart)= 0.00813954 RMS(Int)= 0.00000245 - Iteration 2 RMS(Cart)= 0.00000596 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 3.95D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83540 -0.00000 0.00000 -0.00000 -0.00000 2.83540 - R2 2.07065 -0.00001 0.00000 -0.00000 -0.00000 2.07064 - R3 2.06463 -0.00001 0.00000 -0.00000 -0.00000 2.06463 - R4 2.07064 -0.00001 0.00000 -0.00000 -0.00000 2.07064 - R5 2.51216 -0.00000 0.00000 -0.00000 -0.00000 2.51216 - R6 2.05767 -0.00001 0.00000 -0.00001 -0.00001 2.05766 - R7 2.05263 -0.00001 0.00000 -0.00001 -0.00001 2.05262 - R8 2.04880 -0.00001 0.00000 -0.00001 -0.00001 2.04880 - R9 9.74336 0.00000 0.00000 0.05000 0.05000 9.79336 - A1 1.93830 -0.00000 0.00000 -0.00000 -0.00000 1.93830 - A2 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 - A3 1.93826 0.00000 0.00000 0.00000 0.00000 1.93826 - A4 1.88838 0.00000 0.00000 0.00000 0.00000 1.88838 - A5 1.86046 -0.00000 0.00000 -0.00000 -0.00000 1.86046 - A6 1.88838 -0.00000 0.00000 -0.00000 -0.00000 1.88837 - A7 2.18689 0.00000 0.00000 -0.00000 -0.00000 2.18689 - A8 2.02322 -0.00000 0.00000 0.00000 0.00000 2.02322 - A9 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 - A10 2.12213 0.00000 0.00000 -0.00000 -0.00000 2.12213 - A11 2.12343 0.00000 0.00000 0.00000 0.00000 2.12343 - A12 2.03762 -0.00000 0.00000 0.00000 0.00000 2.03762 - A13 2.46802 0.00000 0.00000 -0.00002 -0.00002 2.46799 - D1 -2.10837 -0.00000 0.00000 -0.00004 -0.00004 -2.10841 - D2 1.03328 -0.00000 0.00000 -0.00004 -0.00004 1.03323 - D3 -0.00031 0.00000 0.00000 -0.00004 -0.00004 -0.00035 - D4 3.14134 -0.00000 0.00000 -0.00004 -0.00004 3.14130 - D5 2.10773 0.00000 0.00000 -0.00004 -0.00004 2.10768 - D6 -1.03381 0.00000 0.00000 -0.00004 -0.00004 -1.03386 - D7 -1.78211 -0.00000 0.00000 -0.00210 -0.00210 -1.78421 - D8 2.38757 0.00000 0.00000 -0.00210 -0.00210 2.38547 - D9 0.36010 0.00000 0.00000 -0.00210 -0.00210 0.35800 - D10 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 - D11 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 - D12 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 - D13 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 - Item Value Threshold Converged? - Maximum Force 0.000009 0.000015 YES - RMS Force 0.000003 0.000010 YES - Maximum Displacement 0.039481 0.000060 NO - RMS Displacement 0.008141 0.000040 NO - Predicted change in Energy=-1.155391D-07 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:05:50 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.366083 -0.601802 -0.323023 - 2 6 0 -0.203791 -0.720179 1.059914 - 3 6 0 -1.492946 -0.625223 1.370257 - 4 1 0 0.906318 -1.512300 -0.605473 - 5 1 0 -0.415715 -0.424793 -1.065408 - 6 1 0 1.087104 0.221131 -0.382555 - 7 1 0 0.515702 -0.898094 1.857602 - 8 1 0 1.528639 5.106540 -2.054474 - 9 1 0 -2.249410 -0.448393 0.611097 - 10 1 0 -1.840688 -0.720407 2.392731 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500428 0.000000 - 3 C 2.514703 1.329379 0.000000 - 4 H 1.095737 2.152513 3.232163 0.000000 - 5 H 1.092554 2.156190 2.670779 1.772564 0.000000 - 6 H 1.095735 2.152485 3.231922 1.757031 1.772560 - 7 H 2.205743 1.088867 2.084858 2.568379 3.104117 - 8 H 6.077386 6.830181 7.328837 6.804111 5.945956 - 9 H 2.781532 2.111839 1.086201 3.545499 2.484686 - 10 H 3.501318 2.110885 1.084177 4.142749 3.751888 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568554 0.000000 - 8 H 5.182421 7.237818 0.000000 - 9 H 3.545129 3.066245 7.227461 0.000000 - 10 H 4.142545 2.422914 8.067422 1.848044 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 4.64D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.771587 -0.791012 0.218167 - 2 6 0 0.432842 -0.159985 -0.416214 - 3 6 0 1.230592 0.729623 0.166401 - 4 1 0 -0.672173 -1.881668 0.253161 - 5 1 0 -0.923871 -0.429416 1.237840 - 6 1 0 -1.677955 -0.577725 -0.359449 - 7 1 0 0.651424 -0.471133 -1.436528 - 8 1 0 -5.871282 2.467446 -0.338774 - 9 1 0 1.055143 1.071942 1.182210 - 10 1 0 2.087636 1.148799 -0.348581 - --------------------------------------------------------------------- - Rotational constants (GHZ): 14.9110732 6.1754879 5.1119726 - Leave Link 202 at Sat Jun 26 11:05:50 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.6334295377 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:05:50 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:05:50 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:05:50 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999999 -0.000021 -0.000098 -0.001622 Ang= -0.19 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462740009727 - Leave Link 401 at Sat Jun 26 11:05:51 2021, MaxMem= 3355443200 cpu: 2.8 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446204188667 - DIIS: error= 3.43D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446204188667 IErMin= 1 ErrMin= 3.43D-05 - ErrMax= 3.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-07 BMatP= 6.07D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=4.83D-06 MaxDP=7.48D-05 OVMax= 2.53D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 2 Pass 1 IDiag 1: - E= -118.446204126493 Delta-E= 0.000000062174 Rises=F Damp=F - DIIS: error= 6.01D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446204126493 IErMin= 1 ErrMin= 6.01D-06 - ErrMax= 6.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-09 BMatP= 6.85D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.224 Goal= None Shift= 0.000 - RMSDP=4.83D-06 MaxDP=7.48D-05 DE= 6.22D-08 OVMax= 4.33D-05 - - Cycle 3 Pass 1 IDiag 1: - E= -118.446204131368 Delta-E= -0.000000004875 Rises=F Damp=F - DIIS: error= 1.45D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446204131368 IErMin= 2 ErrMin= 1.45D-06 - ErrMax= 1.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-10 BMatP= 6.85D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.436D-01 0.104D+01 - Coeff: -0.436D-01 0.104D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.224 Goal= None Shift= 0.000 - RMSDP=1.96D-07 MaxDP=3.69D-06 DE=-4.88D-09 OVMax= 1.28D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446204131327 Delta-E= 0.000000000042 Rises=F Damp=F - DIIS: error= 2.74D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -118.446204131368 IErMin= 2 ErrMin= 1.45D-06 - ErrMax= 2.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.23D-10 BMatP= 3.48D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.759D-01 0.677D+00 0.399D+00 - Coeff: -0.759D-01 0.677D+00 0.399D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.224 Goal= None Shift= 0.000 - RMSDP=1.01D-07 MaxDP=2.41D-06 DE= 4.18D-11 OVMax= 8.64D-06 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446204131540 Delta-E= -0.000000000214 Rises=F Damp=F - DIIS: error= 2.24D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446204131540 IErMin= 4 ErrMin= 2.24D-07 - ErrMax= 2.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-11 BMatP= 3.48D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.307D-01 0.227D+00 0.168D+00 0.636D+00 - Coeff: -0.307D-01 0.227D+00 0.168D+00 0.636D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.224 Goal= None Shift= 0.000 - RMSDP=1.87D-08 MaxDP=5.22D-07 DE=-2.14D-10 OVMax= 9.52D-07 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446204131544 Delta-E= -0.000000000003 Rises=F Damp=F - DIIS: error= 7.55D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446204131544 IErMin= 5 ErrMin= 7.55D-08 - ErrMax= 7.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-12 BMatP= 1.39D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.236D-02 0.417D-03 0.155D-01 0.295D+00 0.692D+00 - Coeff: -0.236D-02 0.417D-03 0.155D-01 0.295D+00 0.692D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.224 Goal= None Shift= 0.000 - RMSDP=6.59D-09 MaxDP=1.44D-07 DE=-3.44D-12 OVMax= 2.84D-07 - - SCF Done: E(UB3LYP) = -118.446204132 A.U. after 6 cycles - NFock= 6 Conv=0.66D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178487158741D+02 PE=-4.190879802333D+02 EE= 1.101596306899D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:05:55 2021, MaxMem= 3355443200 cpu: 35.2 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:05:55 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:05:55 2021, MaxMem= 3355443200 cpu: 3.9 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:05:55 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:05:57 2021, MaxMem= 3355443200 cpu: 15.0 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.11764230D-01-9.69099402D-02-2.36259420D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000000228 0.000001217 -0.000003228 - 2 6 -0.000000498 -0.000001524 0.000005434 - 3 6 -0.000001606 0.000000147 0.000001099 - 4 1 -0.000002517 0.000004022 0.000001241 - 5 1 0.000003900 -0.000000344 0.000003437 - 6 1 -0.000002966 -0.000006510 -0.000001760 - 7 1 -0.000003209 0.000000808 -0.000005563 - 8 1 0.000000532 0.000002129 -0.000000614 - 9 1 0.000003867 -0.000000769 0.000006055 - 10 1 0.000002268 0.000000824 -0.000006101 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000006510 RMS 0.000003139 - Leave Link 716 at Sat Jun 26 11:05:57 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000006871 RMS 0.000002626 - Search for a saddle point. - Step number 41 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 35 36 37 38 39 - 40 41 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00013 -0.00000 0.00001 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14291 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34115 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 R9 D8 D9 D7 - 1 -0.99666 0.04597 -0.03882 -0.03867 -0.03859 - D1 D2 D3 D4 D5 - 1 0.00336 0.00334 0.00322 0.00320 0.00311 - Eigenvalue 2 is -2.36D-07 should be greater than 0.000000 Eigenvector: - R9 D9 D8 D7 A13 - 1 -0.97808 0.11537 0.11536 0.11535 -0.05854 - D5 D1 D6 D2 D3 - 1 0.00070 0.00069 0.00067 0.00066 0.00066 - RFO step: Lambda0=1.250584205D-08 Lambda=-2.38145088D-06. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.048 - Iteration 1 RMS(Cart)= 0.00922504 RMS(Int)= 0.00000253 - Iteration 2 RMS(Cart)= 0.00001074 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.11D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83540 -0.00000 0.00000 0.00000 0.00000 2.83540 - R2 2.07064 -0.00000 0.00000 -0.00000 -0.00000 2.07064 - R3 2.06463 -0.00001 0.00000 -0.00000 -0.00000 2.06463 - R4 2.07064 -0.00000 0.00000 -0.00000 -0.00000 2.07064 - R5 2.51216 -0.00000 0.00000 -0.00000 -0.00000 2.51216 - R6 2.05766 -0.00001 0.00000 -0.00000 -0.00000 2.05766 - R7 2.05262 -0.00001 0.00000 -0.00000 -0.00000 2.05262 - R8 2.04880 -0.00001 0.00000 -0.00000 -0.00000 2.04879 - R9 9.79336 0.00000 0.00000 0.04994 0.04994 9.84330 - A1 1.93830 -0.00000 0.00000 -0.00000 -0.00000 1.93830 - A2 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 - A3 1.93826 0.00000 0.00000 0.00000 0.00000 1.93826 - A4 1.88838 0.00000 0.00000 0.00000 0.00000 1.88838 - A5 1.86046 -0.00000 0.00000 -0.00000 -0.00000 1.86046 - A6 1.88837 -0.00000 0.00000 -0.00000 -0.00000 1.88837 - A7 2.18689 0.00000 0.00000 -0.00000 -0.00000 2.18689 - A8 2.02322 -0.00000 0.00000 -0.00000 -0.00000 2.02322 - A9 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 - A10 2.12213 0.00000 0.00000 -0.00000 -0.00000 2.12213 - A11 2.12343 0.00000 0.00000 0.00000 0.00000 2.12343 - A12 2.03762 -0.00000 0.00000 0.00000 0.00000 2.03762 - A13 2.46799 0.00000 0.00000 0.00230 0.00230 2.47029 - D1 -2.10841 -0.00000 0.00000 -0.00002 -0.00002 -2.10844 - D2 1.03323 -0.00000 0.00000 -0.00002 -0.00002 1.03321 - D3 -0.00035 0.00000 0.00000 -0.00002 -0.00002 -0.00037 - D4 3.14130 0.00000 0.00000 -0.00002 -0.00002 3.14127 - D5 2.10768 0.00000 0.00000 -0.00002 -0.00002 2.10766 - D6 -1.03386 0.00000 0.00000 -0.00002 -0.00002 -1.03388 - D7 -1.78421 -0.00000 0.00000 -0.00411 -0.00411 -1.78832 - D8 2.38547 0.00000 0.00000 -0.00411 -0.00411 2.38135 - D9 0.35800 0.00000 0.00000 -0.00411 -0.00411 0.35388 - D10 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 - D11 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 - D12 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 - D13 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 - Item Value Threshold Converged? - Maximum Force 0.000007 0.000015 YES - RMS Force 0.000003 0.000010 YES - Maximum Displacement 0.041118 0.000060 NO - RMS Displacement 0.009230 0.000040 NO - Predicted change in Energy=-1.151030D-07 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:05:57 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.364813 -0.602972 -0.321725 - 2 6 0 -0.204789 -0.722719 1.061206 - 3 6 0 -1.494006 -0.629261 1.371743 - 4 1 0 0.905969 -1.512745 -0.604741 - 5 1 0 -0.417248 -0.426364 -1.063926 - 6 1 0 1.084966 0.220747 -0.380873 - 7 1 0 0.514973 -0.900349 1.858714 - 8 1 0 1.538890 5.128298 -2.066697 - 9 1 0 -2.250732 -0.452775 0.612766 - 10 1 0 -1.841539 -0.725382 2.394199 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500428 0.000000 - 3 C 2.514702 1.329379 0.000000 - 4 H 1.095735 2.152512 3.232168 0.000000 - 5 H 1.092553 2.156190 2.670779 1.772562 0.000000 - 6 H 1.095734 2.152485 3.231915 1.757029 1.772558 - 7 H 2.205741 1.088865 2.084856 2.568368 3.104114 - 8 H 6.104985 6.859927 7.360082 6.829448 5.973801 - 9 H 2.781530 2.111836 1.086198 3.545508 2.484686 - 10 H 3.501316 2.110883 1.084175 4.142751 3.751886 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568560 0.000000 - 8 H 5.208849 7.266488 0.000000 - 9 H 3.545115 3.066241 7.258729 0.000000 - 10 H 4.142538 2.422913 8.098917 1.848041 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 4.83D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.768441 -0.792901 0.218237 - 2 6 0 0.434238 -0.158827 -0.416427 - 3 6 0 1.230328 0.732206 0.166280 - 4 1 0 -0.666596 -1.883354 0.252512 - 5 1 0 -0.920958 -0.432262 1.238213 - 6 1 0 -1.675598 -0.581268 -0.358746 - 7 1 0 0.652953 -0.468887 -1.437041 - 8 1 0 -5.907379 2.455781 -0.336944 - 9 1 0 1.054674 1.073535 1.182384 - 10 1 0 2.086156 1.153588 -0.348919 - --------------------------------------------------------------------- - Rotational constants (GHZ): 14.8875174 6.1497771 5.0919076 - Leave Link 202 at Sat Jun 26 11:05:57 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.6251766970 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:05:57 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:05:57 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:05:57 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 0.999999 -0.000169 -0.000222 -0.001560 Ang= -0.18 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462741532554 - Leave Link 401 at Sat Jun 26 11:05:58 2021, MaxMem= 3355443200 cpu: 2.9 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446203795013 - DIIS: error= 8.52D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446203795013 IErMin= 1 ErrMin= 8.52D-05 - ErrMax= 8.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-06 BMatP= 1.62D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=7.12D-06 MaxDP=9.91D-05 OVMax= 3.23D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 2 Pass 1 IDiag 1: - E= -118.446204241830 Delta-E= -0.000000446817 Rises=F Damp=F - DIIS: error= 1.08D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446204241830 IErMin= 1 ErrMin= 1.08D-05 - ErrMax= 1.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-08 BMatP= 1.47D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.224 Goal= None Shift= 0.000 - RMSDP=7.12D-06 MaxDP=9.91D-05 DE=-4.47D-07 OVMax= 4.95D-05 - - Cycle 3 Pass 1 IDiag 1: - E= -118.446204252237 Delta-E= -0.000000010407 Rises=F Damp=F - DIIS: error= 2.12D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446204252237 IErMin= 2 ErrMin= 2.12D-06 - ErrMax= 2.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-10 BMatP= 1.47D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.844D-01 0.108D+01 - Coeff: -0.844D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.224 Goal= None Shift= 0.000 - RMSDP=1.72D-07 MaxDP=1.85D-06 DE=-1.04D-08 OVMax= 9.93D-06 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446204252460 Delta-E= -0.000000000223 Rises=F Damp=F - DIIS: error= 4.63D-07 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446204252460 IErMin= 3 ErrMin= 4.63D-07 - ErrMax= 4.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-10 BMatP= 3.25D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.501D-01 0.419D+00 0.631D+00 - Coeff: -0.501D-01 0.419D+00 0.631D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.224 Goal= None Shift= 0.000 - RMSDP=5.61D-08 MaxDP=1.11D-06 DE=-2.23D-10 OVMax= 2.93D-06 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446204252482 Delta-E= -0.000000000021 Rises=F Damp=F - DIIS: error= 4.57D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446204252482 IErMin= 4 ErrMin= 4.57D-07 - ErrMax= 4.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-11 BMatP= 1.08D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.207D-01 0.134D+00 0.370D+00 0.517D+00 - Coeff: -0.207D-01 0.134D+00 0.370D+00 0.517D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.224 Goal= None Shift= 0.000 - RMSDP=2.44D-08 MaxDP=4.23D-07 DE=-2.11D-11 OVMax= 1.85D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446204252489 Delta-E= -0.000000000007 Rises=F Damp=F - DIIS: error= 1.49D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446204252489 IErMin= 5 ErrMin= 1.49D-07 - ErrMax= 1.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-12 BMatP= 2.99D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.362D-02 0.118D-01 0.995D-01 0.268D+00 0.624D+00 - Coeff: -0.362D-02 0.118D-01 0.995D-01 0.268D+00 0.624D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.224 Goal= None Shift= 0.000 - RMSDP=7.07D-09 MaxDP=1.81D-07 DE=-7.39D-12 OVMax= 5.44D-07 - - SCF Done: E(UB3LYP) = -118.446204252 A.U. after 6 cycles - NFock= 6 Conv=0.71D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178487326072D+02 PE=-4.190714838775D+02 EE= 1.101513703208D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:06:02 2021, MaxMem= 3355443200 cpu: 36.0 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:06:02 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:06:02 2021, MaxMem= 3355443200 cpu: 3.7 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:06:02 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:06:04 2021, MaxMem= 3355443200 cpu: 14.3 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.11549582D-01-9.71533000D-02-2.36220059D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000000076 0.000001187 -0.000002547 - 2 6 -0.000000859 -0.000001302 0.000004449 - 3 6 -0.000000630 0.000000037 0.000000853 - 4 1 -0.000002184 0.000003337 0.000000959 - 5 1 0.000003160 -0.000000166 0.000002786 - 6 1 -0.000002374 -0.000005945 -0.000001580 - 7 1 -0.000002389 0.000000661 -0.000004621 - 8 1 0.000000503 0.000002075 -0.000000605 - 9 1 0.000002857 -0.000000558 0.000005021 - 10 1 0.000001840 0.000000674 -0.000004715 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000005945 RMS 0.000002592 - Leave Link 716 at Sat Jun 26 11:06:04 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000005412 RMS 0.000002162 - Search for a saddle point. - Step number 42 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 35 36 37 38 39 - 40 41 42 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00013 0.00000 0.00001 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11573 0.13256 0.14291 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34114 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 R9 D8 D9 D7 - 1 -0.99403 0.06694 -0.04964 -0.04950 -0.04942 - D1 D2 D3 D4 D5 - 1 0.00341 0.00339 0.00327 0.00325 0.00316 - RFO step: Lambda0=7.973102526D-09 Lambda=-1.69063682D-06. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.067 - Iteration 1 RMS(Cart)= 0.00978985 RMS(Int)= 0.00000336 - Iteration 2 RMS(Cart)= 0.00001355 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.20D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83540 0.00000 0.00000 -0.00000 -0.00000 2.83540 - R2 2.07064 -0.00000 0.00000 -0.00000 -0.00000 2.07064 - R3 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06462 - R4 2.07064 -0.00000 0.00000 -0.00000 -0.00000 2.07064 - R5 2.51216 -0.00000 0.00000 -0.00000 -0.00000 2.51216 - R6 2.05766 -0.00001 0.00000 -0.00000 -0.00000 2.05765 - R7 2.05262 -0.00001 0.00000 -0.00000 -0.00000 2.05262 - R8 2.04879 -0.00001 0.00000 -0.00000 -0.00000 2.04879 - R9 9.84330 0.00000 0.00000 0.04987 0.04987 9.89317 - A1 1.93830 -0.00000 0.00000 -0.00000 -0.00000 1.93830 - A2 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 - A3 1.93826 0.00000 0.00000 0.00000 0.00000 1.93827 - A4 1.88838 0.00000 0.00000 0.00000 0.00000 1.88838 - A5 1.86046 -0.00000 0.00000 -0.00000 -0.00000 1.86046 - A6 1.88837 -0.00000 0.00000 -0.00000 -0.00000 1.88837 - A7 2.18689 0.00000 0.00000 0.00000 0.00000 2.18689 - A8 2.02322 -0.00000 0.00000 -0.00000 -0.00000 2.02322 - A9 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 - A10 2.12213 0.00000 0.00000 0.00000 0.00000 2.12213 - A11 2.12343 0.00000 0.00000 -0.00000 -0.00000 2.12343 - A12 2.03762 -0.00000 0.00000 -0.00000 -0.00000 2.03762 - A13 2.47029 0.00000 0.00000 0.00350 0.00350 2.47379 - D1 -2.10844 0.00000 0.00000 -0.00000 -0.00000 -2.10844 - D2 1.03321 -0.00000 0.00000 -0.00000 -0.00000 1.03321 - D3 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 - D4 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 - D5 2.10766 0.00000 0.00000 0.00000 0.00000 2.10766 - D6 -1.03388 0.00000 0.00000 -0.00000 -0.00000 -1.03388 - D7 -1.78832 -0.00000 0.00000 -0.00452 -0.00452 -1.79284 - D8 2.38135 0.00000 0.00000 -0.00452 -0.00452 2.37683 - D9 0.35388 0.00000 0.00000 -0.00452 -0.00452 0.34936 - D10 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 - D11 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 - D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D13 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 - Item Value Threshold Converged? - Maximum Force 0.000005 0.000015 YES - RMS Force 0.000002 0.000010 YES - Maximum Displacement 0.041960 0.000060 NO - RMS Displacement 0.009796 0.000040 NO - Predicted change in Energy=-1.110184D-07 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:06:04 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.363210 -0.603827 -0.320475 - 2 6 0 -0.205848 -0.725072 1.062549 - 3 6 0 -1.495154 -0.634011 1.373426 - 4 1 0 0.905911 -1.512538 -0.603941 - 5 1 0 -0.419338 -0.428345 -1.062428 - 6 1 0 1.081888 0.221187 -0.379506 - 7 1 0 0.514418 -0.901708 1.859820 - 8 1 0 1.550854 5.150503 -2.079404 - 9 1 0 -2.252374 -0.458599 0.614695 - 10 1 0 -1.842271 -0.731109 2.395930 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500428 0.000000 - 3 C 2.514703 1.329378 0.000000 - 4 H 1.095734 2.152510 3.232167 0.000000 - 5 H 1.092552 2.156190 2.670780 1.772561 0.000000 - 6 H 1.095733 2.152485 3.231916 1.757027 1.772556 - 7 H 2.205739 1.088864 2.084855 2.568365 3.104112 - 8 H 6.133240 6.890591 7.393294 6.854857 6.003286 - 9 H 2.781530 2.111835 1.086197 3.545507 2.484688 - 10 H 3.501314 2.110882 1.084174 4.142748 3.751885 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568559 0.000000 - 8 H 5.235240 7.295268 0.000000 - 9 H 3.545115 3.066239 7.292786 0.000000 - 10 H 4.142537 2.422911 8.132359 1.848038 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 4.90D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.765426 -0.794455 0.218291 - 2 6 0 0.435425 -0.157372 -0.416820 - 3 6 0 1.230592 0.734247 0.166250 - 4 1 0 -0.661620 -1.884773 0.250921 - 5 1 0 -0.917444 -0.435516 1.238939 - 6 1 0 -1.673597 -0.583618 -0.357386 - 7 1 0 0.653550 -0.465617 -1.438109 - 8 1 0 -5.945010 2.443302 -0.334411 - 9 1 0 1.055469 1.073843 1.183025 - 10 1 0 2.085101 1.157859 -0.349308 - --------------------------------------------------------------------- - Rotational constants (GHZ): 14.8728768 6.1211271 5.0713073 - Leave Link 202 at Sat Jun 26 11:06:04 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.6166772686 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:06:04 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:06:04 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:06:04 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.999999 -0.000328 -0.000292 -0.001513 Ang= -0.18 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462742545001 - Leave Link 401 at Sat Jun 26 11:06:05 2021, MaxMem= 3355443200 cpu: 2.9 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446202605111 - DIIS: error= 1.42D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446202605111 IErMin= 1 ErrMin= 1.42D-04 - ErrMax= 1.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-06 BMatP= 4.27D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=1.14D-05 MaxDP=1.64D-04 OVMax= 5.58D-04 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446204571631 Delta-E= -0.000001966519 Rises=F Damp=F - DIIS: error= 1.94D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446204571631 IErMin= 2 ErrMin= 1.94D-05 - ErrMax= 1.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-08 BMatP= 4.27D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.786D-01 0.108D+01 - Coeff: -0.786D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=1.54D-06 MaxDP=2.02D-05 DE=-1.97D-06 OVMax= 8.90D-05 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446204365333 Delta-E= 0.000000206298 Rises=F Damp=F - DIIS: error= 2.84D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446204365333 IErMin= 1 ErrMin= 2.84D-06 - ErrMax= 2.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-09 BMatP= 2.56D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.224 Goal= None Shift= 0.000 - RMSDP=1.54D-06 MaxDP=2.02D-05 DE= 2.06D-07 OVMax= 2.37D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446204366194 Delta-E= -0.000000000861 Rises=F Damp=F - DIIS: error= 3.26D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446204366194 IErMin= 1 ErrMin= 2.84D-06 - ErrMax= 3.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 2.56D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.368D+00 0.632D+00 - Coeff: 0.368D+00 0.632D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.224 Goal= None Shift= 0.000 - RMSDP=2.16D-07 MaxDP=4.08D-06 DE=-8.61D-10 OVMax= 1.77D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446204366311 Delta-E= -0.000000000116 Rises=F Damp=F - DIIS: error= 2.71D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446204366311 IErMin= 3 ErrMin= 2.71D-06 - ErrMax= 2.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.35D-10 BMatP= 1.23D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.592D-02 0.451D+00 0.555D+00 - Coeff: -0.592D-02 0.451D+00 0.555D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.224 Goal= None Shift= 0.000 - RMSDP=9.93D-08 MaxDP=1.84D-06 DE=-1.16D-10 OVMax= 8.46D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446204366525 Delta-E= -0.000000000214 Rises=F Damp=F - DIIS: error= 1.52D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446204366525 IErMin= 4 ErrMin= 1.52D-07 - ErrMax= 1.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-12 BMatP= 8.35D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.181D-01 0.142D+00 0.203D+00 0.674D+00 - Coeff: -0.181D-01 0.142D+00 0.203D+00 0.674D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.224 Goal= None Shift= 0.000 - RMSDP=1.54D-08 MaxDP=3.05D-07 DE=-2.14D-10 OVMax= 5.61D-07 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446204366527 Delta-E= -0.000000000003 Rises=F Damp=F - DIIS: error= 4.32D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446204366527 IErMin= 5 ErrMin= 4.32D-08 - ErrMax= 4.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.53D-13 BMatP= 9.08D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.706D-02 0.353D-01 0.549D-01 0.287D+00 0.630D+00 - Coeff: -0.706D-02 0.353D-01 0.549D-01 0.287D+00 0.630D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.224 Goal= None Shift= 0.000 - RMSDP=3.91D-09 MaxDP=8.86D-08 DE=-2.59D-12 OVMax= 1.41D-07 - - SCF Done: E(UB3LYP) = -118.446204367 A.U. after 7 cycles - NFock= 7 Conv=0.39D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178487412972D+02 PE=-4.190544823637D+02 EE= 1.101428594314D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:06:09 2021, MaxMem= 3355443200 cpu: 38.2 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:06:09 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:06:09 2021, MaxMem= 3355443200 cpu: 3.8 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:06:09 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:06:11 2021, MaxMem= 3355443200 cpu: 15.1 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.11390794D-01-9.73266874D-02-2.36326067D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000000021 0.000001000 -0.000002166 - 2 6 -0.000001080 -0.000001134 0.000003804 - 3 6 -0.000000170 -0.000000005 0.000000728 - 4 1 -0.000002001 0.000002950 0.000000777 - 5 1 0.000002686 -0.000000062 0.000002385 - 6 1 -0.000001976 -0.000005496 -0.000001418 - 7 1 -0.000001893 0.000000551 -0.000004001 - 8 1 0.000000474 0.000002050 -0.000000604 - 9 1 0.000002355 -0.000000440 0.000004440 - 10 1 0.000001625 0.000000587 -0.000003945 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000005496 RMS 0.000002267 - Leave Link 716 at Sat Jun 26 11:06:11 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000004607 RMS 0.000001883 - Search for a saddle point. - Step number 43 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 35 36 37 38 39 - 40 41 42 43 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00013 0.00000 0.00001 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11573 0.13256 0.14291 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34114 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 R9 D8 D9 D7 - 1 -0.99136 0.08219 -0.05895 -0.05881 -0.05873 - D1 D2 D3 D4 D5 - 1 0.00343 0.00341 0.00329 0.00327 0.00318 - RFO step: Lambda0=4.980807574D-09 Lambda=-1.82584455D-06. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.061 - Iteration 1 RMS(Cart)= 0.00997584 RMS(Int)= 0.00000413 - Iteration 2 RMS(Cart)= 0.00001402 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.27D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83540 0.00000 0.00000 -0.00000 -0.00000 2.83540 - R2 2.07064 -0.00000 0.00000 -0.00000 -0.00000 2.07064 - R3 2.06462 -0.00000 0.00000 -0.00000 -0.00000 2.06462 - R4 2.07064 -0.00000 0.00000 -0.00000 -0.00000 2.07063 - R5 2.51216 -0.00000 0.00000 -0.00000 -0.00000 2.51216 - R6 2.05765 -0.00000 0.00000 -0.00000 -0.00000 2.05765 - R7 2.05262 -0.00000 0.00000 -0.00000 -0.00000 2.05261 - R8 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 - R9 9.89317 0.00000 0.00000 0.04980 0.04980 9.94297 - A1 1.93830 -0.00000 0.00000 -0.00000 -0.00000 1.93830 - A2 1.94689 0.00000 0.00000 0.00000 0.00000 1.94689 - A3 1.93827 0.00000 0.00000 0.00000 0.00000 1.93827 - A4 1.88838 0.00000 0.00000 0.00000 0.00000 1.88838 - A5 1.86046 -0.00000 0.00000 -0.00000 -0.00000 1.86046 - A6 1.88837 -0.00000 0.00000 0.00000 0.00000 1.88837 - A7 2.18689 0.00000 0.00000 0.00000 0.00000 2.18689 - A8 2.02322 -0.00000 0.00000 -0.00000 -0.00000 2.02322 - A9 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 - A10 2.12213 0.00000 0.00000 0.00000 0.00000 2.12213 - A11 2.12343 0.00000 0.00000 -0.00000 -0.00000 2.12343 - A12 2.03762 -0.00000 0.00000 -0.00000 -0.00000 2.03762 - A13 2.47379 0.00000 0.00000 0.00440 0.00440 2.47819 - D1 -2.10844 0.00000 0.00000 0.00001 0.00001 -2.10843 - D2 1.03321 -0.00000 0.00000 0.00001 0.00001 1.03322 - D3 -0.00037 0.00000 0.00000 0.00001 0.00001 -0.00036 - D4 3.14127 0.00000 0.00000 0.00001 0.00001 3.14128 - D5 2.10766 0.00000 0.00000 0.00001 0.00001 2.10767 - D6 -1.03388 0.00000 0.00000 0.00001 0.00001 -1.03387 - D7 -1.79284 -0.00000 0.00000 -0.00371 -0.00371 -1.79656 - D8 2.37683 0.00000 0.00000 -0.00371 -0.00371 2.37313 - D9 0.34936 0.00000 0.00000 -0.00371 -0.00371 0.34565 - D10 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 - D11 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 - D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D13 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 - Item Value Threshold Converged? - Maximum Force 0.000005 0.000015 YES - RMS Force 0.000002 0.000010 YES - Maximum Displacement 0.042664 0.000060 NO - RMS Displacement 0.009982 0.000040 NO - Predicted change in Energy=-1.108945D-07 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:06:11 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.361406 -0.604848 -0.319398 - 2 6 0 -0.206886 -0.727109 1.063852 - 3 6 0 -1.496282 -0.638886 1.375172 - 4 1 0 0.906039 -1.512394 -0.602887 - 5 1 0 -0.421796 -0.431257 -1.061105 - 6 1 0 1.078215 0.221761 -0.378839 - 7 1 0 0.514059 -0.901977 1.860898 - 8 1 0 1.563520 5.173079 -2.091524 - 9 1 0 -2.254164 -0.465319 0.616680 - 10 1 0 -1.842814 -0.736571 2.397817 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500428 0.000000 - 3 C 2.514703 1.329378 0.000000 - 4 H 1.095734 2.152509 3.232164 0.000000 - 5 H 1.092551 2.156190 2.670782 1.772560 0.000000 - 6 H 1.095732 2.152485 3.231919 1.757025 1.772555 - 7 H 2.205738 1.088863 2.084854 2.568364 3.104110 - 8 H 6.161976 6.921196 7.426932 6.880689 6.034222 - 9 H 2.781531 2.111835 1.086196 3.545503 2.484692 - 10 H 3.501314 2.110880 1.084173 4.142743 3.751886 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568556 0.000000 - 8 H 5.261594 7.323204 0.000000 - 9 H 3.545121 3.066237 7.328071 0.000000 - 10 H 4.142539 2.422910 8.165860 1.848036 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 5.05D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.762335 -0.796147 0.218223 - 2 6 0 0.436334 -0.155502 -0.417427 - 3 6 0 1.231029 0.736024 0.166429 - 4 1 0 -0.656643 -1.886364 0.248015 - 5 1 0 -0.913170 -0.439950 1.240006 - 6 1 0 -1.671863 -0.585437 -0.355353 - 7 1 0 0.653184 -0.460889 -1.439844 - 8 1 0 -5.982725 2.431223 -0.330921 - 9 1 0 1.057121 1.072845 1.184333 - 10 1 0 2.083923 1.162323 -0.349586 - --------------------------------------------------------------------- - Rotational constants (GHZ): 14.8577107 6.0920494 5.0508320 - Leave Link 202 at Sat Jun 26 11:06:11 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.6081588733 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:06:11 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:06:11 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:06:11 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 0.999999 -0.000592 -0.000356 -0.001481 Ang= -0.19 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462743265316 - Leave Link 401 at Sat Jun 26 11:06:12 2021, MaxMem= 3355443200 cpu: 2.9 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446201344870 - DIIS: error= 1.73D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446201344870 IErMin= 1 ErrMin= 1.73D-04 - ErrMax= 1.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-06 BMatP= 6.98D-06 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.73D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=1.44D-05 MaxDP=1.99D-04 OVMax= 7.20D-04 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446204569505 Delta-E= -0.000003224635 Rises=F Damp=F - DIIS: error= 2.52D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446204569505 IErMin= 2 ErrMin= 2.52D-05 - ErrMax= 2.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-08 BMatP= 6.98D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.794D-01 0.108D+01 - Coeff: -0.794D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.226 Goal= None Shift= 0.000 - RMSDP=2.04D-06 MaxDP=2.48D-05 DE=-3.22D-06 OVMax= 1.16D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446204471662 Delta-E= 0.000000097843 Rises=F Damp=F - DIIS: error= 3.12D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446204471662 IErMin= 1 ErrMin= 3.12D-06 - ErrMax= 3.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-09 BMatP= 3.06D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.224 Goal= None Shift= 0.000 - RMSDP=2.04D-06 MaxDP=2.48D-05 DE= 9.78D-08 OVMax= 2.70D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446204472724 Delta-E= -0.000000001062 Rises=F Damp=F - DIIS: error= 3.91D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446204472724 IErMin= 1 ErrMin= 3.12D-06 - ErrMax= 3.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-09 BMatP= 3.06D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.402D+00 0.598D+00 - Coeff: 0.402D+00 0.598D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.224 Goal= None Shift= 0.000 - RMSDP=2.44D-07 MaxDP=4.68D-06 DE=-1.06D-09 OVMax= 2.01D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446204472956 Delta-E= -0.000000000232 Rises=F Damp=F - DIIS: error= 2.88D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446204472956 IErMin= 3 ErrMin= 2.88D-06 - ErrMax= 2.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.43D-10 BMatP= 1.77D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.120D-01 0.421D+00 0.591D+00 - Coeff: -0.120D-01 0.421D+00 0.591D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.224 Goal= None Shift= 0.000 - RMSDP=1.08D-07 MaxDP=1.92D-06 DE=-2.32D-10 OVMax= 9.02D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446204473200 Delta-E= -0.000000000244 Rises=F Damp=F - DIIS: error= 1.51D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446204473200 IErMin= 4 ErrMin= 1.51D-07 - ErrMax= 1.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-11 BMatP= 9.43D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.213D-01 0.136D+00 0.221D+00 0.665D+00 - Coeff: -0.213D-01 0.136D+00 0.221D+00 0.665D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.224 Goal= None Shift= 0.000 - RMSDP=1.72D-08 MaxDP=3.74D-07 DE=-2.44D-10 OVMax= 6.38D-07 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446204473202 Delta-E= -0.000000000002 Rises=F Damp=F - DIIS: error= 5.52D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446204473202 IErMin= 5 ErrMin= 5.52D-08 - ErrMax= 5.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-12 BMatP= 1.21D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.821D-02 0.301D-01 0.550D-01 0.294D+00 0.629D+00 - Coeff: -0.821D-02 0.301D-01 0.550D-01 0.294D+00 0.629D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.224 Goal= None Shift= 0.000 - RMSDP=4.72D-09 MaxDP=1.12D-07 DE=-2.39D-12 OVMax= 1.73D-07 - - SCF Done: E(UB3LYP) = -118.446204473 A.U. after 7 cycles - NFock= 7 Conv=0.47D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178487494351D+02 PE=-4.190374422087D+02 EE= 1.101343294270D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:06:16 2021, MaxMem= 3355443200 cpu: 35.6 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:06:16 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:06:16 2021, MaxMem= 3355443200 cpu: 3.6 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:06:16 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:06:18 2021, MaxMem= 3355443200 cpu: 14.2 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.11255647D-01-9.74653452D-02-2.36741396D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000000081 0.000000930 -0.000001851 - 2 6 -0.000001126 -0.000001006 0.000003340 - 3 6 0.000000151 -0.000000045 0.000000644 - 4 1 -0.000001825 0.000002586 0.000000617 - 5 1 0.000002299 0.000000016 0.000002043 - 6 1 -0.000001710 -0.000005150 -0.000001287 - 7 1 -0.000001533 0.000000474 -0.000003537 - 8 1 0.000000451 0.000002030 -0.000000601 - 9 1 0.000001926 -0.000000344 0.000003939 - 10 1 0.000001448 0.000000510 -0.000003306 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000005150 RMS 0.000002013 - Leave Link 716 at Sat Jun 26 11:06:18 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000003938 RMS 0.000001656 - Search for a saddle point. - Step number 44 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 36 37 38 39 40 - 41 42 43 44 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00013 0.00000 0.00001 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11573 0.13256 0.14291 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34114 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 R9 D8 D9 D7 - 1 -0.98939 0.08168 -0.06930 -0.06916 -0.06907 - D1 D2 D3 D4 D5 - 1 0.00342 0.00339 0.00328 0.00326 0.00317 - RFO step: Lambda0=4.321486429D-09 Lambda=-1.94581308D-06. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.057 - Iteration 1 RMS(Cart)= 0.00994658 RMS(Int)= 0.00000414 - Iteration 2 RMS(Cart)= 0.00001360 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.27D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83540 0.00000 0.00000 -0.00000 -0.00000 2.83540 - R2 2.07064 -0.00000 0.00000 -0.00000 -0.00000 2.07064 - R3 2.06462 -0.00000 0.00000 -0.00000 -0.00000 2.06462 - R4 2.07063 -0.00000 0.00000 -0.00000 -0.00000 2.07063 - R5 2.51216 -0.00000 0.00000 -0.00000 -0.00000 2.51216 - R6 2.05765 -0.00000 0.00000 -0.00000 -0.00000 2.05765 - R7 2.05261 -0.00000 0.00000 -0.00000 -0.00000 2.05261 - R8 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 - R9 9.94297 0.00000 0.00000 0.04979 0.04979 9.99277 - A1 1.93830 -0.00000 0.00000 -0.00000 -0.00000 1.93830 - A2 1.94689 0.00000 0.00000 0.00000 0.00000 1.94690 - A3 1.93827 0.00000 0.00000 0.00000 0.00000 1.93827 - A4 1.88838 0.00000 0.00000 0.00000 0.00000 1.88838 - A5 1.86046 -0.00000 0.00000 -0.00000 -0.00000 1.86046 - A6 1.88837 -0.00000 0.00000 0.00000 0.00000 1.88837 - A7 2.18689 0.00000 0.00000 0.00000 0.00000 2.18689 - A8 2.02322 -0.00000 0.00000 -0.00000 -0.00000 2.02321 - A9 2.07308 0.00000 0.00000 -0.00000 -0.00000 2.07308 - A10 2.12213 0.00000 0.00000 0.00000 0.00000 2.12214 - A11 2.12343 0.00000 0.00000 -0.00000 -0.00000 2.12343 - A12 2.03762 -0.00000 0.00000 -0.00000 -0.00000 2.03762 - A13 2.47819 0.00000 0.00000 0.00449 0.00449 2.48267 - D1 -2.10843 0.00000 0.00000 0.00002 0.00002 -2.10841 - D2 1.03322 -0.00000 0.00000 0.00002 0.00002 1.03323 - D3 -0.00036 0.00000 0.00000 0.00002 0.00002 -0.00034 - D4 3.14128 0.00000 0.00000 0.00002 0.00002 3.14130 - D5 2.10767 0.00000 0.00000 0.00002 0.00002 2.10769 - D6 -1.03387 0.00000 0.00000 0.00002 0.00002 -1.03385 - D7 -1.79656 -0.00000 0.00000 -0.00342 -0.00342 -1.79997 - D8 2.37313 0.00000 0.00000 -0.00342 -0.00342 2.36971 - D9 0.34565 0.00000 0.00000 -0.00342 -0.00342 0.34224 - D10 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 - D11 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 - D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D13 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 - Item Value Threshold Converged? - Maximum Force 0.000004 0.000015 YES - RMS Force 0.000002 0.000010 YES - Maximum Displacement 0.042710 0.000060 NO - RMS Displacement 0.009952 0.000040 NO - Predicted change in Energy=-1.101443D-07 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:06:18 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.359583 -0.605956 -0.318368 - 2 6 0 -0.207910 -0.729067 1.065134 - 3 6 0 -1.497388 -0.643704 1.376909 - 4 1 0 0.906177 -1.512351 -0.601768 - 5 1 0 -0.424288 -0.434390 -1.059837 - 6 1 0 1.074486 0.222262 -0.378343 - 7 1 0 0.513733 -0.902017 1.861967 - 8 1 0 1.576167 5.195680 -2.103389 - 9 1 0 -2.255952 -0.472127 0.618645 - 10 1 0 -1.843312 -0.741851 2.399716 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500428 0.000000 - 3 C 2.514703 1.329378 0.000000 - 4 H 1.095734 2.152508 3.232157 0.000000 - 5 H 1.092551 2.156191 2.670784 1.772559 0.000000 - 6 H 1.095732 2.152485 3.231926 1.757023 1.772555 - 7 H 2.205737 1.088863 2.084854 2.568368 3.104110 - 8 H 6.190748 6.951625 7.460404 6.906622 6.065354 - 9 H 2.781533 2.111835 1.086196 3.545495 2.484697 - 10 H 3.501313 2.110880 1.084172 4.142737 3.751888 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568548 0.000000 - 8 H 5.287944 7.350832 0.000000 - 9 H 3.545134 3.066237 7.363331 0.000000 - 10 H 4.142544 2.422909 8.199089 1.848035 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 5.03D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.759240 -0.797877 0.218116 - 2 6 0 0.437173 -0.153558 -0.418070 - 3 6 0 1.231482 0.737738 0.166662 - 4 1 0 -0.651675 -1.887990 0.244835 - 5 1 0 -0.908766 -0.444625 1.241112 - 6 1 0 -1.670185 -0.587180 -0.353212 - 7 1 0 0.652615 -0.455876 -1.441696 - 8 1 0 -6.020103 2.419461 -0.327249 - 9 1 0 1.058922 1.071574 1.185778 - 10 1 0 2.082701 1.166817 -0.349813 - --------------------------------------------------------------------- - Rotational constants (GHZ): 14.8418451 6.0632688 5.0305379 - Leave Link 202 at Sat Jun 26 11:06:18 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.5997226950 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:06:18 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:06:18 2021, MaxMem= 3355443200 cpu: 1.2 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:06:18 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.999999 -0.000650 -0.000363 -0.001455 Ang= -0.19 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462743613053 - Leave Link 401 at Sat Jun 26 11:06:19 2021, MaxMem= 3355443200 cpu: 2.7 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446201148637 - DIIS: error= 1.76D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446201148637 IErMin= 1 ErrMin= 1.76D-04 - ErrMax= 1.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.41D-06 BMatP= 7.41D-06 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.76D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=1.49D-05 MaxDP=2.01D-04 OVMax= 7.40D-04 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446204579606 Delta-E= -0.000003430969 Rises=F Damp=F - DIIS: error= 2.59D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446204579606 IErMin= 2 ErrMin= 2.59D-05 - ErrMax= 2.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.45D-08 BMatP= 7.41D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.796D-01 0.108D+01 - Coeff: -0.796D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.226 Goal= None Shift= 0.000 - RMSDP=2.13D-06 MaxDP=2.52D-05 DE=-3.43D-06 OVMax= 1.20D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446204570081 Delta-E= 0.000000009525 Rises=F Damp=F - DIIS: error= 3.18D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446204570081 IErMin= 1 ErrMin= 3.18D-06 - ErrMax= 3.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-09 BMatP= 3.11D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.224 Goal= None Shift= 0.000 - RMSDP=2.13D-06 MaxDP=2.52D-05 DE= 9.53D-09 OVMax= 2.74D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446204571155 Delta-E= -0.000000001074 Rises=F Damp=F - DIIS: error= 4.03D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446204571155 IErMin= 1 ErrMin= 3.18D-06 - ErrMax= 4.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-09 BMatP= 3.11D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.409D+00 0.591D+00 - Coeff: 0.409D+00 0.591D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.224 Goal= None Shift= 0.000 - RMSDP=2.48D-07 MaxDP=4.80D-06 DE=-1.07D-09 OVMax= 2.04D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446204571412 Delta-E= -0.000000000258 Rises=F Damp=F - DIIS: error= 2.88D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446204571412 IErMin= 3 ErrMin= 2.88D-06 - ErrMax= 2.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.47D-10 BMatP= 1.87D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.141D-01 0.415D+00 0.599D+00 - Coeff: -0.141D-01 0.415D+00 0.599D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.224 Goal= None Shift= 0.000 - RMSDP=1.09D-07 MaxDP=1.94D-06 DE=-2.58D-10 OVMax= 9.03D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446204571657 Delta-E= -0.000000000245 Rises=F Damp=F - DIIS: error= 1.52D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446204571657 IErMin= 4 ErrMin= 1.52D-07 - ErrMax= 1.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-11 BMatP= 9.47D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.220D-01 0.135D+00 0.225D+00 0.662D+00 - Coeff: -0.220D-01 0.135D+00 0.225D+00 0.662D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.224 Goal= None Shift= 0.000 - RMSDP=1.73D-08 MaxDP=3.88D-07 DE=-2.45D-10 OVMax= 6.37D-07 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446204571659 Delta-E= -0.000000000002 Rises=F Damp=F - DIIS: error= 5.52D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446204571659 IErMin= 5 ErrMin= 5.52D-08 - ErrMax= 5.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-12 BMatP= 1.23D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.836D-02 0.289D-01 0.545D-01 0.294D+00 0.631D+00 - Coeff: -0.836D-02 0.289D-01 0.545D-01 0.294D+00 0.631D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.224 Goal= None Shift= 0.000 - RMSDP=4.81D-09 MaxDP=1.08D-07 DE=-1.85D-12 OVMax= 1.76D-07 - - SCF Done: E(UB3LYP) = -118.446204572 A.U. after 7 cycles - NFock= 7 Conv=0.48D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178487531855D+02 PE=-4.190205650866D+02 EE= 1.101258846344D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:06:23 2021, MaxMem= 3355443200 cpu: 34.3 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:06:23 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:06:23 2021, MaxMem= 3355443200 cpu: 3.9 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:06:23 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:06:24 2021, MaxMem= 3355443200 cpu: 12.5 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.11127369D-01-9.75969786D-02-2.37242122D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000000022 0.000000932 -0.000001742 - 2 6 -0.000001081 -0.000000962 0.000003121 - 3 6 0.000000174 -0.000000044 0.000000627 - 4 1 -0.000001772 0.000002399 0.000000544 - 5 1 0.000002124 0.000000029 0.000001906 - 6 1 -0.000001675 -0.000004800 -0.000001263 - 7 1 -0.000001407 0.000000426 -0.000003329 - 8 1 0.000000413 0.000001855 -0.000000542 - 9 1 0.000001809 -0.000000312 0.000003740 - 10 1 0.000001391 0.000000478 -0.000003062 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000004800 RMS 0.000001888 - Leave Link 716 at Sat Jun 26 11:06:25 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000003684 RMS 0.000001554 - Search for a saddle point. - Step number 45 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 36 37 38 39 40 - 41 42 43 45 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00013 0.00000 0.00001 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11573 0.13256 0.14291 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34114 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 R9 D8 D9 D7 - 1 -0.98852 0.07591 -0.07539 -0.07525 -0.07517 - D1 D2 D3 D4 D5 - 1 0.00340 0.00338 0.00326 0.00324 0.00315 - RFO step: Lambda0=4.671412468D-09 Lambda=-1.20150520D-06. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.084 - Iteration 1 RMS(Cart)= 0.00970655 RMS(Int)= 0.00000339 - Iteration 2 RMS(Cart)= 0.00001192 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.24D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83540 0.00000 0.00000 -0.00000 -0.00000 2.83540 - R2 2.07064 -0.00000 0.00000 -0.00000 -0.00000 2.07064 - R3 2.06462 -0.00000 0.00000 -0.00000 -0.00000 2.06462 - R4 2.07063 -0.00000 0.00000 -0.00000 -0.00000 2.07063 - R5 2.51216 -0.00000 0.00000 -0.00000 -0.00000 2.51216 - R6 2.05765 -0.00000 0.00000 -0.00000 -0.00000 2.05765 - R7 2.05261 -0.00000 0.00000 -0.00000 -0.00000 2.05261 - R8 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 - R9 9.99277 0.00000 0.00000 0.04983 0.04983 10.04260 - A1 1.93830 -0.00000 0.00000 -0.00000 -0.00000 1.93829 - A2 1.94690 0.00000 0.00000 0.00000 0.00000 1.94690 - A3 1.93827 0.00000 0.00000 0.00000 0.00000 1.93827 - A4 1.88838 0.00000 0.00000 -0.00000 -0.00000 1.88838 - A5 1.86046 -0.00000 0.00000 -0.00000 -0.00000 1.86046 - A6 1.88837 -0.00000 0.00000 0.00000 0.00000 1.88837 - A7 2.18689 0.00000 0.00000 0.00000 0.00000 2.18689 - A8 2.02321 -0.00000 0.00000 -0.00000 -0.00000 2.02321 - A9 2.07308 0.00000 0.00000 -0.00000 -0.00000 2.07308 - A10 2.12214 0.00000 0.00000 0.00000 0.00000 2.12214 - A11 2.12343 0.00000 0.00000 -0.00000 -0.00000 2.12343 - A12 2.03762 -0.00000 0.00000 -0.00000 -0.00000 2.03762 - A13 2.48267 0.00000 0.00000 0.00404 0.00404 2.48672 - D1 -2.10841 0.00000 0.00000 0.00002 0.00002 -2.10838 - D2 1.03323 -0.00000 0.00000 0.00002 0.00002 1.03325 - D3 -0.00034 0.00000 0.00000 0.00002 0.00002 -0.00032 - D4 3.14130 0.00000 0.00000 0.00002 0.00002 3.14132 - D5 2.10769 0.00000 0.00000 0.00003 0.00003 2.10772 - D6 -1.03385 0.00000 0.00000 0.00002 0.00002 -1.03383 - D7 -1.79997 -0.00000 0.00000 -0.00322 -0.00322 -1.80319 - D8 2.36971 0.00000 0.00000 -0.00322 -0.00322 2.36649 - D9 0.34224 0.00000 0.00000 -0.00322 -0.00322 0.33902 - D10 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 - D11 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 - D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D13 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 - Item Value Threshold Converged? - Maximum Force 0.000004 0.000015 YES - RMS Force 0.000002 0.000010 YES - Maximum Displacement 0.042367 0.000060 NO - RMS Displacement 0.009712 0.000040 NO - Predicted change in Energy=-9.840760D-08 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:06:25 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.357875 -0.607191 -0.317330 - 2 6 0 -0.208910 -0.731070 1.066394 - 3 6 0 -1.498457 -0.648256 1.378572 - 4 1 0 0.906206 -1.512556 -0.600663 - 5 1 0 -0.426586 -0.437412 -1.058587 - 6 1 0 1.071084 0.222453 -0.377768 - 7 1 0 0.513348 -0.902323 1.863036 - 8 1 0 1.588198 5.218100 -2.115021 - 9 1 0 -2.257621 -0.478443 0.620512 - 10 1 0 -1.843841 -0.746824 2.401520 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500428 0.000000 - 3 C 2.514704 1.329378 0.000000 - 4 H 1.095733 2.152506 3.232150 0.000000 - 5 H 1.092550 2.156192 2.670788 1.772559 0.000000 - 6 H 1.095732 2.152486 3.231935 1.757022 1.772555 - 7 H 2.205736 1.088862 2.084853 2.568372 3.104110 - 8 H 6.219276 6.981663 7.493114 6.932541 6.095919 - 9 H 2.781536 2.111835 1.086196 3.545485 2.484702 - 10 H 3.501314 2.110879 1.084172 4.142730 3.751891 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568539 0.000000 - 8 H 5.314315 7.378334 0.000000 - 9 H 3.545151 3.066236 7.397571 0.000000 - 10 H 4.142551 2.422908 8.231546 1.848034 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 4.88D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.756143 -0.799671 0.218004 - 2 6 0 0.438060 -0.151724 -0.418651 - 3 6 0 1.231789 0.739567 0.166874 - 4 1 0 -0.646605 -1.889652 0.241950 - 5 1 0 -0.904576 -0.449117 1.242087 - 6 1 0 -1.668417 -0.589234 -0.351295 - 7 1 0 0.652303 -0.451213 -1.443359 - 8 1 0 -6.056682 2.408149 -0.323817 - 9 1 0 1.060366 1.070660 1.187076 - 10 1 0 2.081380 1.171377 -0.350005 - --------------------------------------------------------------------- - Rotational constants (GHZ): 14.8234807 6.0356135 5.0105615 - Leave Link 202 at Sat Jun 26 11:06:25 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.5914724182 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:06:25 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:06:25 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:06:25 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.999999 -0.000600 -0.000335 -0.001437 Ang= -0.18 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462743870365 - Leave Link 401 at Sat Jun 26 11:06:25 2021, MaxMem= 3355443200 cpu: 2.8 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446201911925 - DIIS: error= 1.56D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446201911925 IErMin= 1 ErrMin= 1.56D-04 - ErrMax= 1.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-06 BMatP= 5.85D-06 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.56D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=1.32D-05 MaxDP=1.78D-04 OVMax= 6.58D-04 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446204619716 Delta-E= -0.000002707791 Rises=F Damp=F - DIIS: error= 2.31D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446204619716 IErMin= 2 ErrMin= 2.31D-05 - ErrMax= 2.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-08 BMatP= 5.85D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.796D-01 0.108D+01 - Coeff: -0.796D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.226 Goal= None Shift= 0.000 - RMSDP=1.89D-06 MaxDP=2.24D-05 DE=-2.71D-06 OVMax= 1.06D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446204657439 Delta-E= -0.000000037723 Rises=F Damp=F - DIIS: error= 2.92D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446204657439 IErMin= 1 ErrMin= 2.92D-06 - ErrMax= 2.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-09 BMatP= 2.74D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.224 Goal= None Shift= 0.000 - RMSDP=1.89D-06 MaxDP=2.24D-05 DE=-3.77D-08 OVMax= 2.50D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446204658422 Delta-E= -0.000000000983 Rises=F Damp=F - DIIS: error= 3.51D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446204658422 IErMin= 1 ErrMin= 2.92D-06 - ErrMax= 3.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-09 BMatP= 2.74D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.379D+00 0.621D+00 - Coeff: 0.379D+00 0.621D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.224 Goal= None Shift= 0.000 - RMSDP=2.27D-07 MaxDP=4.37D-06 DE=-9.83D-10 OVMax= 1.87D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446204658572 Delta-E= -0.000000000151 Rises=F Damp=F - DIIS: error= 2.80D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446204658572 IErMin= 3 ErrMin= 2.80D-06 - ErrMax= 2.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.92D-10 BMatP= 1.41D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.171D-01 0.444D+00 0.573D+00 - Coeff: -0.171D-01 0.444D+00 0.573D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.224 Goal= None Shift= 0.000 - RMSDP=1.04D-07 MaxDP=1.88D-06 DE=-1.51D-10 OVMax= 8.70D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446204658802 Delta-E= -0.000000000229 Rises=F Damp=F - DIIS: error= 1.35D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446204658802 IErMin= 4 ErrMin= 1.35D-07 - ErrMax= 1.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.81D-12 BMatP= 8.92D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.210D-01 0.145D+00 0.214D+00 0.662D+00 - Coeff: -0.210D-01 0.145D+00 0.214D+00 0.662D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.224 Goal= None Shift= 0.000 - RMSDP=1.55D-08 MaxDP=3.48D-07 DE=-2.29D-10 OVMax= 5.66D-07 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446204658805 Delta-E= -0.000000000003 Rises=F Damp=F - DIIS: error= 4.94D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446204658805 IErMin= 5 ErrMin= 4.94D-08 - ErrMax= 4.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-12 BMatP= 9.81D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.776D-02 0.312D-01 0.512D-01 0.293D+00 0.632D+00 - Coeff: -0.776D-02 0.312D-01 0.512D-01 0.293D+00 0.632D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.224 Goal= None Shift= 0.000 - RMSDP=4.31D-09 MaxDP=9.61D-08 DE=-2.81D-12 OVMax= 1.58D-07 - - SCF Done: E(UB3LYP) = -118.446204659 A.U. after 7 cycles - NFock= 7 Conv=0.43D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178487560123D+02 PE=-4.190040610492D+02 EE= 1.101176279599D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:06:29 2021, MaxMem= 3355443200 cpu: 33.4 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:06:29 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:06:30 2021, MaxMem= 3355443200 cpu: 3.6 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:06:30 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:06:31 2021, MaxMem= 3355443200 cpu: 12.1 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.10986542D-01-9.77449664D-02-2.37706008D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000000127 0.000000919 -0.000001688 - 2 6 -0.000000936 -0.000000922 0.000002966 - 3 6 0.000000050 -0.000000021 0.000000636 - 4 1 -0.000001731 0.000002234 0.000000478 - 5 1 0.000001984 0.000000015 0.000001809 - 6 1 -0.000001681 -0.000004402 -0.000001245 - 7 1 -0.000001355 0.000000374 -0.000003179 - 8 1 0.000000371 0.000001636 -0.000000466 - 9 1 0.000001796 -0.000000287 0.000003605 - 10 1 0.000001376 0.000000455 -0.000002916 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000004402 RMS 0.000001787 - Leave Link 716 at Sat Jun 26 11:06:31 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000003535 RMS 0.000001472 - Search for a saddle point. - Step number 46 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 36 37 38 39 40 - 41 42 43 44 46 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00013 0.00000 0.00001 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11573 0.13256 0.14291 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34114 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 -0.98855 -0.07800 -0.07786 -0.07777 0.06714 - D1 D2 D3 D4 D5 - 1 0.00339 0.00337 0.00325 0.00323 0.00313 - RFO step: Lambda0=5.080306755D-09 Lambda=-6.49059467D-07. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.139 - Iteration 1 RMS(Cart)= 0.00915483 RMS(Int)= 0.00000211 - Iteration 2 RMS(Cart)= 0.00000875 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.17D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83540 0.00000 0.00000 0.00000 0.00000 2.83540 - R2 2.07064 -0.00000 0.00000 -0.00000 -0.00000 2.07064 - R3 2.06462 -0.00000 0.00000 -0.00000 -0.00000 2.06462 - R4 2.07063 -0.00000 0.00000 -0.00000 -0.00000 2.07063 - R5 2.51216 -0.00000 0.00000 -0.00000 -0.00000 2.51216 - R6 2.05765 -0.00000 0.00000 -0.00000 -0.00000 2.05765 - R7 2.05261 -0.00000 0.00000 -0.00000 -0.00000 2.05261 - R8 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 - R9 10.04260 0.00000 0.00000 0.04990 0.04990 10.09250 - A1 1.93829 -0.00000 0.00000 -0.00000 -0.00000 1.93829 - A2 1.94690 0.00000 0.00000 0.00000 0.00000 1.94690 - A3 1.93827 0.00000 0.00000 0.00000 0.00000 1.93827 - A4 1.88838 0.00000 0.00000 -0.00000 -0.00000 1.88838 - A5 1.86046 -0.00000 0.00000 -0.00000 -0.00000 1.86046 - A6 1.88837 -0.00000 0.00000 0.00000 0.00000 1.88838 - A7 2.18689 0.00000 0.00000 0.00000 0.00000 2.18689 - A8 2.02321 -0.00000 0.00000 -0.00000 -0.00000 2.02321 - A9 2.07308 0.00000 0.00000 -0.00000 -0.00000 2.07308 - A10 2.12214 0.00000 0.00000 0.00000 0.00000 2.12214 - A11 2.12343 0.00000 0.00000 -0.00000 -0.00000 2.12343 - A12 2.03762 -0.00000 0.00000 -0.00000 -0.00000 2.03762 - A13 2.48672 0.00000 0.00000 0.00308 0.00308 2.48980 - D1 -2.10838 0.00000 0.00000 0.00003 0.00003 -2.10835 - D2 1.03325 0.00000 0.00000 0.00003 0.00003 1.03328 - D3 -0.00032 0.00000 0.00000 0.00003 0.00003 -0.00029 - D4 3.14132 0.00000 0.00000 0.00003 0.00003 3.14135 - D5 2.10772 0.00000 0.00000 0.00003 0.00003 2.10775 - D6 -1.03383 0.00000 0.00000 0.00003 0.00003 -1.03380 - D7 -1.80319 -0.00000 0.00000 -0.00245 -0.00245 -1.80565 - D8 2.36649 0.00000 0.00000 -0.00245 -0.00245 2.36404 - D9 0.33902 0.00000 0.00000 -0.00245 -0.00245 0.33657 - D10 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00004 - D11 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 - D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D13 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 - Item Value Threshold Converged? - Maximum Force 0.000004 0.000015 YES - RMS Force 0.000001 0.000010 YES - Maximum Displacement 0.041709 0.000060 NO - RMS Displacement 0.009159 0.000040 NO - Predicted change in Energy=-8.368235D-08 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:06:31 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.356442 -0.608816 -0.316304 - 2 6 0 -0.209839 -0.733144 1.067586 - 3 6 0 -1.499429 -0.652105 1.380049 - 4 1 0 0.905983 -1.513480 -0.599535 - 5 1 0 -0.428433 -0.440335 -1.057419 - 6 1 0 1.068466 0.221816 -0.377124 - 7 1 0 0.512853 -0.903146 1.864102 - 8 1 0 1.598700 5.240171 -2.125919 - 9 1 0 -2.259018 -0.483584 0.622126 - 10 1 0 -1.844428 -0.750900 2.403105 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500428 0.000000 - 3 C 2.514706 1.329378 0.000000 - 4 H 1.095733 2.152505 3.232140 0.000000 - 5 H 1.092550 2.156193 2.670792 1.772558 0.000000 - 6 H 1.095732 2.152487 3.231947 1.757020 1.772555 - 7 H 2.205734 1.088862 2.084853 2.568378 3.104110 - 8 H 6.247285 7.010690 7.523904 6.958556 6.125284 - 9 H 2.781540 2.111836 1.086196 3.545472 2.484710 - 10 H 3.501314 2.110879 1.084172 4.142721 3.751895 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568529 0.000000 - 8 H 5.340722 7.405381 0.000000 - 9 H 3.545171 3.066237 7.429341 0.000000 - 10 H 4.142560 2.422907 8.261968 1.848034 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 4.67D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.752925 -0.801790 0.217867 - 2 6 0 0.439044 -0.150069 -0.419119 - 3 6 0 1.231648 0.741788 0.167067 - 4 1 0 -0.641013 -1.891577 0.239595 - 5 1 0 -0.900765 -0.453504 1.242809 - 6 1 0 -1.666398 -0.592238 -0.349834 - 7 1 0 0.652564 -0.447131 -1.444685 - 8 1 0 -6.091490 2.397918 -0.320803 - 9 1 0 1.060876 1.070555 1.188130 - 10 1 0 2.079628 1.176403 -0.350106 - --------------------------------------------------------------------- - Rotational constants (GHZ): 14.7965329 6.0108421 4.9913106 - Leave Link 202 at Sat Jun 26 11:06:31 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.5835657880 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:06:31 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:06:31 2021, MaxMem= 3355443200 cpu: 1.2 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:06:31 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.999999 -0.000523 -0.000282 -0.001440 Ang= -0.18 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462744128575 - Leave Link 401 at Sat Jun 26 11:06:32 2021, MaxMem= 3355443200 cpu: 2.8 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446203345427 - DIIS: error= 1.09D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446203345427 IErMin= 1 ErrMin= 1.09D-04 - ErrMax= 1.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-06 BMatP= 2.93D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=9.40D-06 MaxDP=1.24D-04 OVMax= 4.65D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 2 Pass 1 IDiag 1: - E= -118.446204711031 Delta-E= -0.000001365604 Rises=F Damp=F - DIIS: error= 1.63D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446204711031 IErMin= 1 ErrMin= 1.63D-05 - ErrMax= 1.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-08 BMatP= 2.76D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.224 Goal= None Shift= 0.000 - RMSDP=9.40D-06 MaxDP=1.24D-04 DE=-1.37D-06 OVMax= 6.97D-05 - - Cycle 3 Pass 1 IDiag 1: - E= -118.446204732584 Delta-E= -0.000000021554 Rises=F Damp=F - DIIS: error= 3.06D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446204732584 IErMin= 2 ErrMin= 3.06D-06 - ErrMax= 3.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-10 BMatP= 2.76D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.115D+00 0.111D+01 - Coeff: -0.115D+00 0.111D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.224 Goal= None Shift= 0.000 - RMSDP=2.56D-07 MaxDP=2.69D-06 DE=-2.16D-08 OVMax= 1.45D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446204733063 Delta-E= -0.000000000478 Rises=F Damp=F - DIIS: error= 1.37D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446204733063 IErMin= 3 ErrMin= 1.37D-06 - ErrMax= 1.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-10 BMatP= 6.31D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.662D-01 0.530D+00 0.537D+00 - Coeff: -0.662D-01 0.530D+00 0.537D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.224 Goal= None Shift= 0.000 - RMSDP=8.18D-08 MaxDP=1.59D-06 DE=-4.78D-10 OVMax= 6.61D-06 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446204733115 Delta-E= -0.000000000053 Rises=F Damp=F - DIIS: error= 8.22D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446204733115 IErMin= 4 ErrMin= 8.22D-07 - ErrMax= 8.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.54D-11 BMatP= 2.84D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.182D-01 0.103D+00 0.345D+00 0.570D+00 - Coeff: -0.182D-01 0.103D+00 0.345D+00 0.570D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.224 Goal= None Shift= 0.000 - RMSDP=3.70D-08 MaxDP=5.59D-07 DE=-5.29D-11 OVMax= 2.74D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446204733136 Delta-E= -0.000000000020 Rises=F Damp=F - DIIS: error= 7.18D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446204733136 IErMin= 5 ErrMin= 7.18D-08 - ErrMax= 7.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.55D-13 BMatP= 7.54D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.157D-02-0.194D-01 0.274D-01 0.128D+00 0.862D+00 - Coeff: 0.157D-02-0.194D-01 0.274D-01 0.128D+00 0.862D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.224 Goal= None Shift= 0.000 - RMSDP=5.24D-09 MaxDP=9.80D-08 DE=-2.03D-11 OVMax= 2.76D-07 - - SCF Done: E(UB3LYP) = -118.446204733 A.U. after 6 cycles - NFock= 6 Conv=0.52D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178487590558D+02 PE=-4.189882461451D+02 EE= 1.101097165682D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:06:35 2021, MaxMem= 3355443200 cpu: 29.9 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:06:35 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:06:35 2021, MaxMem= 3355443200 cpu: 3.5 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:06:36 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:06:37 2021, MaxMem= 3355443200 cpu: 12.8 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.10799940D-01-9.79454462D-02-2.38115194D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000000146 0.000000817 -0.000001702 - 2 6 -0.000000608 -0.000000861 0.000002909 - 3 6 -0.000000283 0.000000021 0.000000678 - 4 1 -0.000001670 0.000002083 0.000000403 - 5 1 0.000001853 -0.000000028 0.000001734 - 6 1 -0.000001678 -0.000003918 -0.000001196 - 7 1 -0.000001389 0.000000315 -0.000003088 - 8 1 0.000000324 0.000001395 -0.000000380 - 9 1 0.000001892 -0.000000260 0.000003508 - 10 1 0.000001413 0.000000436 -0.000002865 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000003918 RMS 0.000001704 - Leave Link 716 at Sat Jun 26 11:06:37 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000003491 RMS 0.000001400 - Search for a saddle point. - Step number 47 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 36 37 38 39 40 - 41 42 43 44 45 - 47 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00013 0.00000 0.00001 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11573 0.13256 0.14291 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34114 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 0.98898 0.07893 0.07879 0.07871 -0.05665 - D1 D2 D3 D4 D5 - 1 -0.00337 -0.00335 -0.00323 -0.00321 -0.00312 - RFO step: Lambda0=5.277185206D-09 Lambda=-4.23052576D-07. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.180 - Iteration 1 RMS(Cart)= 0.00861034 RMS(Int)= 0.00000160 - Iteration 2 RMS(Cart)= 0.00000633 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.10D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83540 0.00000 0.00000 0.00000 0.00000 2.83540 - R2 2.07064 -0.00000 0.00000 -0.00000 -0.00000 2.07064 - R3 2.06462 -0.00000 0.00000 -0.00000 -0.00000 2.06462 - R4 2.07063 -0.00000 0.00000 -0.00000 -0.00000 2.07063 - R5 2.51216 -0.00000 0.00000 -0.00000 -0.00000 2.51216 - R6 2.05765 -0.00000 0.00000 -0.00000 -0.00000 2.05765 - R7 2.05261 -0.00000 0.00000 -0.00000 -0.00000 2.05261 - R8 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 - R9 10.09250 0.00000 0.00000 0.04996 0.04996 10.14246 - A1 1.93829 -0.00000 0.00000 -0.00000 -0.00000 1.93829 - A2 1.94690 0.00000 0.00000 0.00000 0.00000 1.94690 - A3 1.93827 0.00000 0.00000 0.00000 0.00000 1.93827 - A4 1.88838 0.00000 0.00000 -0.00000 -0.00000 1.88838 - A5 1.86046 -0.00000 0.00000 -0.00000 -0.00000 1.86045 - A6 1.88838 -0.00000 0.00000 0.00000 0.00000 1.88838 - A7 2.18689 0.00000 0.00000 0.00000 0.00000 2.18690 - A8 2.02321 -0.00000 0.00000 -0.00000 -0.00000 2.02321 - A9 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 - A10 2.12214 0.00000 0.00000 0.00000 0.00000 2.12214 - A11 2.12343 0.00000 0.00000 -0.00000 -0.00000 2.12343 - A12 2.03762 -0.00000 0.00000 -0.00000 -0.00000 2.03762 - A13 2.48980 0.00000 0.00000 0.00204 0.00204 2.49183 - D1 -2.10835 0.00000 0.00000 0.00003 0.00003 -2.10832 - D2 1.03328 -0.00000 0.00000 0.00003 0.00003 1.03331 - D3 -0.00029 0.00000 0.00000 0.00003 0.00003 -0.00026 - D4 3.14135 0.00000 0.00000 0.00002 0.00002 3.14137 - D5 2.10775 0.00000 0.00000 0.00003 0.00003 2.10778 - D6 -1.03380 0.00000 0.00000 0.00003 0.00003 -1.03377 - D7 -1.80565 -0.00000 0.00000 -0.00148 -0.00148 -1.80713 - D8 2.36404 0.00000 0.00000 -0.00148 -0.00148 2.36256 - D9 0.33657 0.00000 0.00000 -0.00148 -0.00148 0.33509 - D10 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 - D11 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 - D12 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 - D13 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 - Item Value Threshold Converged? - Maximum Force 0.000003 0.000015 YES - RMS Force 0.000001 0.000010 YES - Maximum Displacement 0.041016 0.000060 NO - RMS Displacement 0.008613 0.000040 NO - Predicted change in Energy=-6.934717D-08 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:06:37 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.355315 -0.610915 -0.315306 - 2 6 0 -0.210682 -0.735279 1.068697 - 3 6 0 -1.500291 -0.655137 1.381314 - 4 1 0 0.905484 -1.515252 -0.598361 - 5 1 0 -0.429785 -0.443219 -1.056360 - 6 1 0 1.066719 0.220224 -0.376455 - 7 1 0 0.512249 -0.904503 1.865161 - 8 1 0 1.607474 5.261876 -2.135921 - 9 1 0 -2.260114 -0.487411 0.623449 - 10 1 0 -1.845073 -0.753905 2.404446 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500428 0.000000 - 3 C 2.514707 1.329377 0.000000 - 4 H 1.095733 2.152503 3.232131 0.000000 - 5 H 1.092550 2.156194 2.670796 1.772558 0.000000 - 6 H 1.095731 2.152488 3.231958 1.757019 1.772555 - 7 H 2.205733 1.088862 2.084853 2.568383 3.104110 - 8 H 6.274729 7.038547 7.552495 6.984722 6.153372 - 9 H 2.781543 2.111836 1.086195 3.545460 2.484717 - 10 H 3.501315 2.110878 1.084172 4.142713 3.751899 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568519 0.000000 - 8 H 5.367159 7.431851 0.000000 - 9 H 3.545190 3.066237 7.458329 0.000000 - 10 H 4.142568 2.422907 8.290033 1.848033 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 4.49D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.749536 -0.804324 0.217698 - 2 6 0 0.440129 -0.148585 -0.419475 - 3 6 0 1.230973 0.744479 0.167249 - 4 1 0 -0.634757 -1.893844 0.237763 - 5 1 0 -0.897321 -0.457888 1.243274 - 6 1 0 -1.664086 -0.596352 -0.348847 - 7 1 0 0.653442 -0.443609 -1.445671 - 8 1 0 -6.124325 2.388899 -0.318204 - 9 1 0 1.060323 1.071327 1.188949 - 10 1 0 2.077328 1.182043 -0.350099 - --------------------------------------------------------------------- - Rotational constants (GHZ): 14.7592269 5.9893719 4.9728888 - Leave Link 202 at Sat Jun 26 11:06:37 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.5760359707 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:06:37 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:06:37 2021, MaxMem= 3355443200 cpu: 1.2 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:06:37 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 0.999999 -0.000453 -0.000227 -0.001454 Ang= -0.18 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462744501211 - Leave Link 401 at Sat Jun 26 11:06:38 2021, MaxMem= 3355443200 cpu: 2.8 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446204416124 - DIIS: error= 5.54D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446204416124 IErMin= 1 ErrMin= 5.54D-05 - ErrMax= 5.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.03D-07 BMatP= 9.03D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=5.30D-06 MaxDP=6.64D-05 OVMax= 2.52D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 2 Pass 1 IDiag 1: - E= -118.446204786436 Delta-E= -0.000000370312 Rises=F Damp=F - DIIS: error= 8.74D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446204786436 IErMin= 1 ErrMin= 8.74D-06 - ErrMax= 8.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.91D-09 BMatP= 9.91D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=5.30D-06 MaxDP=6.64D-05 DE=-3.70D-07 OVMax= 4.02D-05 - - Cycle 3 Pass 1 IDiag 1: - E= -118.446204794063 Delta-E= -0.000000007627 Rises=F Damp=F - DIIS: error= 1.62D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446204794063 IErMin= 2 ErrMin= 1.62D-06 - ErrMax= 1.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-10 BMatP= 9.91D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.116D+00 0.112D+01 - Coeff: -0.116D+00 0.112D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=1.65D-07 MaxDP=1.65D-06 DE=-7.63D-09 OVMax= 8.57D-06 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446204794246 Delta-E= -0.000000000183 Rises=F Damp=F - DIIS: error= 2.27D-07 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446204794246 IErMin= 3 ErrMin= 2.27D-07 - ErrMax= 2.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-11 BMatP= 2.05D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.441D-01 0.327D+00 0.717D+00 - Coeff: -0.441D-01 0.327D+00 0.717D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=3.40D-08 MaxDP=5.60D-07 DE=-1.83D-10 OVMax= 1.03D-06 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446204794252 Delta-E= -0.000000000006 Rises=F Damp=F - DIIS: error= 1.09D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446204794252 IErMin= 4 ErrMin= 1.09D-07 - ErrMax= 1.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-12 BMatP= 2.58D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.100D-01 0.488D-01 0.338D+00 0.623D+00 - Coeff: -0.100D-01 0.488D-01 0.338D+00 0.623D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=1.03D-08 MaxDP=2.59D-07 DE=-5.57D-12 OVMax= 3.31D-07 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446204794254 Delta-E= -0.000000000002 Rises=F Damp=F - DIIS: error= 3.04D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446204794254 IErMin= 5 ErrMin= 3.04D-08 - ErrMax= 3.04D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-13 BMatP= 6.26D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.101D-02-0.158D-01 0.508D-01 0.208D+00 0.756D+00 - Coeff: 0.101D-02-0.158D-01 0.508D-01 0.208D+00 0.756D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=2.46D-09 MaxDP=5.30D-08 DE=-1.76D-12 OVMax= 1.77D-07 - - SCF Done: E(UB3LYP) = -118.446204794 A.U. after 6 cycles - NFock= 6 Conv=0.25D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178487608177D+02 PE=-4.189731856518D+02 EE= 1.101021840691D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:06:42 2021, MaxMem= 3355443200 cpu: 33.6 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:06:42 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:06:42 2021, MaxMem= 3355443200 cpu: 3.4 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:06:42 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:06:43 2021, MaxMem= 3355443200 cpu: 11.9 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.10558335D-01-9.82065488D-02-2.38473205D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000000116 0.000000682 -0.000001715 - 2 6 -0.000000362 -0.000000773 0.000002776 - 3 6 -0.000000599 0.000000072 0.000000691 - 4 1 -0.000001595 0.000001919 0.000000320 - 5 1 0.000001728 -0.000000077 0.000001660 - 6 1 -0.000001645 -0.000003419 -0.000001119 - 7 1 -0.000001382 0.000000231 -0.000002933 - 8 1 0.000000281 0.000001167 -0.000000299 - 9 1 0.000002011 -0.000000214 0.000003409 - 10 1 0.000001447 0.000000412 -0.000002790 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000003419 RMS 0.000001615 - Leave Link 716 at Sat Jun 26 11:06:43 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000003422 RMS 0.000001322 - Search for a saddle point. - Step number 48 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 37 38 39 40 41 - 42 43 44 45 46 - 48 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00013 0.00001 0.00001 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11573 0.13256 0.14291 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34114 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 0.98920 0.07950 0.07936 0.07927 -0.05010 - D1 D2 D3 D4 D5 - 1 -0.00336 -0.00334 -0.00322 -0.00321 -0.00311 - RFO step: Lambda0=4.125993849D-09 Lambda=-2.96286869D-07. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.216 - Iteration 1 RMS(Cart)= 0.00815542 RMS(Int)= 0.00000126 - Iteration 2 RMS(Cart)= 0.00000441 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.06D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83540 0.00000 0.00000 0.00000 0.00000 2.83540 - R2 2.07064 -0.00000 0.00000 -0.00000 -0.00000 2.07063 - R3 2.06462 -0.00000 0.00000 -0.00000 -0.00000 2.06462 - R4 2.07063 -0.00000 0.00000 -0.00000 -0.00000 2.07063 - R5 2.51216 -0.00000 0.00000 -0.00000 -0.00000 2.51216 - R6 2.05765 -0.00000 0.00000 -0.00000 -0.00000 2.05765 - R7 2.05261 -0.00000 0.00000 -0.00000 -0.00000 2.05261 - R8 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 - R9 10.14246 0.00000 0.00000 0.04998 0.04998 10.19244 - A1 1.93829 -0.00000 0.00000 -0.00000 -0.00000 1.93829 - A2 1.94690 0.00000 0.00000 0.00000 0.00000 1.94690 - A3 1.93827 0.00000 0.00000 0.00000 0.00000 1.93827 - A4 1.88838 0.00000 0.00000 -0.00000 -0.00000 1.88838 - A5 1.86045 -0.00000 0.00000 -0.00000 -0.00000 1.86045 - A6 1.88838 -0.00000 0.00000 -0.00000 -0.00000 1.88838 - A7 2.18690 0.00000 0.00000 0.00000 0.00000 2.18690 - A8 2.02321 -0.00000 0.00000 -0.00000 -0.00000 2.02321 - A9 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 - A10 2.12214 0.00000 0.00000 0.00000 0.00000 2.12214 - A11 2.12343 0.00000 0.00000 -0.00000 -0.00000 2.12343 - A12 2.03762 -0.00000 0.00000 -0.00000 -0.00000 2.03762 - A13 2.49183 0.00000 0.00000 0.00124 0.00124 2.49307 - D1 -2.10832 -0.00000 0.00000 0.00002 0.00002 -2.10831 - D2 1.03331 -0.00000 0.00000 0.00001 0.00001 1.03332 - D3 -0.00026 0.00000 0.00000 0.00002 0.00002 -0.00025 - D4 3.14137 0.00000 0.00000 0.00001 0.00001 3.14139 - D5 2.10778 0.00000 0.00000 0.00002 0.00002 2.10780 - D6 -1.03377 0.00000 0.00000 0.00002 0.00002 -1.03375 - D7 -1.80713 -0.00000 0.00000 0.00016 0.00016 -1.80696 - D8 2.36256 0.00000 0.00000 0.00017 0.00017 2.36273 - D9 0.33509 0.00000 0.00000 0.00017 0.00017 0.33526 - D10 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 - D11 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 - D12 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 - D13 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 - Item Value Threshold Converged? - Maximum Force 0.000003 0.000015 YES - RMS Force 0.000001 0.000010 YES - Maximum Displacement 0.040561 0.000060 NO - RMS Displacement 0.008157 0.000040 NO - Predicted change in Energy=-5.692082D-08 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:06:43 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.354470 -0.613699 -0.314429 - 2 6 0 -0.211409 -0.737333 1.069688 - 3 6 0 -1.501007 -0.657209 1.382352 - 4 1 0 0.904745 -1.518123 -0.596994 - 5 1 0 -0.430706 -0.446546 -1.055525 - 6 1 0 1.065754 0.217503 -0.376117 - 7 1 0 0.511607 -0.905977 1.866198 - 8 1 0 1.614453 5.283340 -2.144520 - 9 1 0 -2.260912 -0.490048 0.624446 - 10 1 0 -1.845699 -0.755429 2.405567 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500428 0.000000 - 3 C 2.514708 1.329377 0.000000 - 4 H 1.095733 2.152501 3.232125 0.000000 - 5 H 1.092549 2.156195 2.670799 1.772557 0.000000 - 6 H 1.095731 2.152489 3.231965 1.757017 1.772554 - 7 H 2.205731 1.088862 2.084852 2.568384 3.104109 - 8 H 6.301734 7.064942 7.578591 7.011307 6.180629 - 9 H 2.781546 2.111836 1.086195 3.545453 2.484723 - 10 H 3.501315 2.110877 1.084171 4.142706 3.751902 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568513 0.000000 - 8 H 5.393609 7.457195 0.000000 - 9 H 3.545202 3.066236 7.484492 0.000000 - 10 H 4.142574 2.422906 8.315207 1.848032 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 4.44D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.745839 -0.807501 0.217425 - 2 6 0 0.441207 -0.147083 -0.419799 - 3 6 0 1.229674 0.747688 0.167522 - 4 1 0 -0.627556 -1.896674 0.235898 - 5 1 0 -0.893905 -0.462951 1.243595 - 6 1 0 -1.661507 -0.601683 -0.348098 - 7 1 0 0.654624 -0.440004 -1.446576 - 8 1 0 -6.154934 2.381450 -0.315613 - 9 1 0 1.058815 1.072575 1.189811 - 10 1 0 2.074207 1.188667 -0.349903 - --------------------------------------------------------------------- - Rotational constants (GHZ): 14.7080737 5.9717755 4.9554854 - Leave Link 202 at Sat Jun 26 11:06:43 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.5689084506 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:06:43 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:06:44 2021, MaxMem= 3355443200 cpu: 1.2 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:06:44 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.999999 -0.000501 -0.000193 -0.001483 Ang= -0.18 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462745132281 - Leave Link 401 at Sat Jun 26 11:06:44 2021, MaxMem= 3355443200 cpu: 2.7 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446204807707 - DIIS: error= 3.72D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446204807707 IErMin= 1 ErrMin= 3.72D-05 - ErrMax= 3.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-07 BMatP= 4.27D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=3.75D-06 MaxDP=6.76D-05 OVMax= 2.47D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 2 Pass 1 IDiag 1: - E= -118.446204836621 Delta-E= -0.000000028915 Rises=F Damp=F - DIIS: error= 6.04D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446204836621 IErMin= 1 ErrMin= 6.04D-06 - ErrMax= 6.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-09 BMatP= 6.27D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=3.75D-06 MaxDP=6.76D-05 DE=-2.89D-08 OVMax= 4.38D-05 - - Cycle 3 Pass 1 IDiag 1: - E= -118.446204841322 Delta-E= -0.000000004701 Rises=F Damp=F - DIIS: error= 1.34D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446204841322 IErMin= 2 ErrMin= 1.34D-06 - ErrMax= 1.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-10 BMatP= 6.27D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.781D-01 0.108D+01 - Coeff: -0.781D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=1.84D-07 MaxDP=1.93D-06 DE=-4.70D-09 OVMax= 9.33D-06 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446204841361 Delta-E= -0.000000000040 Rises=F Damp=F - DIIS: error= 1.82D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446204841361 IErMin= 2 ErrMin= 1.34D-06 - ErrMax= 1.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-10 BMatP= 2.08D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.745D-01 0.666D+00 0.408D+00 - Coeff: -0.745D-01 0.666D+00 0.408D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=7.35D-08 MaxDP=1.44D-06 DE=-3.97D-11 OVMax= 5.95D-06 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446204841458 Delta-E= -0.000000000097 Rises=F Damp=F - DIIS: error= 2.35D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446204841458 IErMin= 4 ErrMin= 2.35D-07 - ErrMax= 2.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-11 BMatP= 2.08D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.276D-01 0.196D+00 0.185D+00 0.647D+00 - Coeff: -0.276D-01 0.196D+00 0.185D+00 0.647D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=1.46D-08 MaxDP=3.90D-07 DE=-9.70D-11 OVMax= 9.38D-07 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446204841461 Delta-E= -0.000000000003 Rises=F Damp=F - DIIS: error= 6.33D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446204841461 IErMin= 5 ErrMin= 6.33D-08 - ErrMax= 6.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-12 BMatP= 1.19D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.450D-02 0.157D-01 0.408D-01 0.301D+00 0.647D+00 - Coeff: -0.450D-02 0.157D-01 0.408D-01 0.301D+00 0.647D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=4.94D-09 MaxDP=1.20D-07 DE=-2.96D-12 OVMax= 2.30D-07 - - SCF Done: E(UB3LYP) = -118.446204841 A.U. after 6 cycles - NFock= 6 Conv=0.49D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178487659140D+02 PE=-4.189589324302D+02 EE= 1.100950532241D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:06:48 2021, MaxMem= 3355443200 cpu: 30.7 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:06:48 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:06:48 2021, MaxMem= 3355443200 cpu: 3.6 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:06:48 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:06:49 2021, MaxMem= 3355443200 cpu: 12.6 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.10254755D-01-9.85339560D-02-2.38937181D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000000077 0.000000491 -0.000001574 - 2 6 -0.000000138 -0.000000643 0.000002468 - 3 6 -0.000000699 0.000000100 0.000000660 - 4 1 -0.000001486 0.000001679 0.000000211 - 5 1 0.000001472 -0.000000096 0.000001438 - 6 1 -0.000001495 -0.000002870 -0.000001007 - 7 1 -0.000001247 0.000000132 -0.000002626 - 8 1 0.000000244 0.000000971 -0.000000229 - 9 1 0.000001894 -0.000000118 0.000003087 - 10 1 0.000001379 0.000000354 -0.000002429 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000003087 RMS 0.000001433 - Leave Link 716 at Sat Jun 26 11:06:50 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000003046 RMS 0.000001161 - Search for a saddle point. - Step number 49 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 37 38 39 40 41 - 42 43 44 45 46 - 47 48 49 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00013 0.00000 0.00001 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11573 0.13256 0.14291 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34114 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 0.98912 0.07977 0.07963 0.07955 -0.05048 - D1 D2 D3 D4 D5 - 1 -0.00335 -0.00334 -0.00322 -0.00320 -0.00310 - RFO step: Lambda0=2.508845465D-09 Lambda=-2.50209074D-07. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.217 - Iteration 1 RMS(Cart)= 0.00792155 RMS(Int)= 0.00000124 - Iteration 2 RMS(Cart)= 0.00000436 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.05D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83540 0.00000 0.00000 0.00000 0.00000 2.83540 - R2 2.07063 -0.00000 0.00000 -0.00000 -0.00000 2.07063 - R3 2.06462 -0.00000 0.00000 -0.00000 -0.00000 2.06462 - R4 2.07063 -0.00000 0.00000 -0.00000 -0.00000 2.07063 - R5 2.51216 -0.00000 0.00000 -0.00000 -0.00000 2.51216 - R6 2.05765 -0.00000 0.00000 -0.00000 -0.00000 2.05765 - R7 2.05261 -0.00000 0.00000 -0.00000 -0.00000 2.05261 - R8 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 - R9 10.19244 0.00000 0.00000 0.04999 0.04999 10.24244 - A1 1.93829 -0.00000 0.00000 -0.00000 -0.00000 1.93829 - A2 1.94690 0.00000 0.00000 0.00000 0.00000 1.94690 - A3 1.93827 0.00000 0.00000 0.00000 0.00000 1.93827 - A4 1.88838 0.00000 0.00000 0.00000 0.00000 1.88838 - A5 1.86045 -0.00000 0.00000 -0.00000 -0.00000 1.86045 - A6 1.88838 -0.00000 0.00000 -0.00000 -0.00000 1.88837 - A7 2.18690 0.00000 0.00000 0.00000 0.00000 2.18690 - A8 2.02321 -0.00000 0.00000 -0.00000 -0.00000 2.02321 - A9 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 - A10 2.12214 0.00000 0.00000 0.00000 0.00000 2.12214 - A11 2.12343 0.00000 0.00000 -0.00000 -0.00000 2.12343 - A12 2.03762 -0.00000 0.00000 -0.00000 -0.00000 2.03762 - A13 2.49307 0.00000 0.00000 0.00081 0.00081 2.49388 - D1 -2.10831 -0.00000 0.00000 -0.00000 -0.00000 -2.10831 - D2 1.03332 -0.00000 0.00000 -0.00000 -0.00000 1.03332 - D3 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 - D4 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14138 - D5 2.10780 0.00000 0.00000 -0.00000 -0.00000 2.10780 - D6 -1.03375 0.00000 0.00000 -0.00000 -0.00000 -1.03376 - D7 -1.80696 -0.00000 0.00000 0.00314 0.00314 -1.80382 - D8 2.36273 0.00000 0.00000 0.00314 0.00314 2.36587 - D9 0.33526 0.00000 0.00000 0.00314 0.00314 0.33840 - D10 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00003 - D11 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 - D12 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 - D13 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 - Item Value Threshold Converged? - Maximum Force 0.000003 0.000015 YES - RMS Force 0.000001 0.000010 YES - Maximum Displacement 0.040499 0.000060 NO - RMS Displacement 0.007922 0.000040 NO - Predicted change in Energy=-4.847362D-08 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:06:50 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.353877 -0.617599 -0.313855 - 2 6 0 -0.211952 -0.739037 1.070477 - 3 6 0 -1.501499 -0.657993 1.383115 - 4 1 0 0.903805 -1.522629 -0.595153 - 5 1 0 -0.431287 -0.451229 -1.055138 - 6 1 0 1.065458 0.213254 -0.376789 - 7 1 0 0.511057 -0.906800 1.867177 - 8 1 0 1.619386 5.304771 -2.150684 - 9 1 0 -2.261395 -0.491643 0.625023 - 10 1 0 -1.846154 -0.754617 2.406493 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500428 0.000000 - 3 C 2.514708 1.329377 0.000000 - 4 H 1.095732 2.152499 3.232124 0.000000 - 5 H 1.092549 2.156196 2.670802 1.772556 0.000000 - 6 H 1.095730 2.152490 3.231965 1.757015 1.772552 - 7 H 2.205729 1.088861 2.084851 2.568378 3.104108 - 8 H 6.328501 7.089238 7.601461 7.038829 6.207819 - 9 H 2.781547 2.111835 1.086194 3.545455 2.484728 - 10 H 3.501314 2.110876 1.084170 4.142704 3.751904 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568513 0.000000 - 8 H 5.420063 7.480321 0.000000 - 9 H 3.545202 3.066234 7.507558 0.000000 - 10 H 4.142573 2.422905 8.336307 1.848030 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 4.70D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.741567 -0.811786 0.216911 - 2 6 0 0.442077 -0.145217 -0.420239 - 3 6 0 1.227548 0.751532 0.168080 - 4 1 0 -0.618834 -1.900503 0.232979 - 5 1 0 -0.889897 -0.469980 1.243960 - 6 1 0 -1.658691 -0.608519 -0.347173 - 7 1 0 0.655546 -0.435132 -1.447856 - 8 1 0 -6.182677 2.376346 -0.312294 - 9 1 0 1.056500 1.073596 1.191229 - 10 1 0 2.069706 1.197018 -0.349354 - --------------------------------------------------------------------- - Rotational constants (GHZ): 14.6358272 5.9594083 4.9395143 - Leave Link 202 at Sat Jun 26 11:06:50 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.5622486384 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:06:50 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:06:50 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:06:50 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999998 -0.000771 -0.000197 -0.001541 Ang= -0.20 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462746059624 - Leave Link 401 at Sat Jun 26 11:06:50 2021, MaxMem= 3355443200 cpu: 2.7 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446204133458 - DIIS: error= 9.70D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446204133458 IErMin= 1 ErrMin= 9.70D-05 - ErrMax= 9.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-06 BMatP= 2.27D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=8.32D-06 MaxDP=8.85D-05 OVMax= 4.94D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 2 Pass 1 IDiag 1: - E= -118.446204853813 Delta-E= -0.000000720355 Rises=F Damp=F - DIIS: error= 1.35D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446204853813 IErMin= 1 ErrMin= 1.35D-05 - ErrMax= 1.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-08 BMatP= 2.45D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=8.32D-06 MaxDP=8.85D-05 DE=-7.20D-07 OVMax= 8.41D-05 - - Cycle 3 Pass 1 IDiag 1: - E= -118.446204872620 Delta-E= -0.000000018807 Rises=F Damp=F - DIIS: error= 3.01D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446204872620 IErMin= 2 ErrMin= 3.01D-06 - ErrMax= 3.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-10 BMatP= 2.45D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.823D-01 0.108D+01 - Coeff: -0.823D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=3.31D-07 MaxDP=2.99D-06 DE=-1.88D-08 OVMax= 1.74D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446204872881 Delta-E= -0.000000000261 Rises=F Damp=F - DIIS: error= 2.97D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446204872881 IErMin= 3 ErrMin= 2.97D-06 - ErrMax= 2.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-09 BMatP= 7.59D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.729D-01 0.635D+00 0.438D+00 - Coeff: -0.729D-01 0.635D+00 0.438D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=1.31D-07 MaxDP=2.52D-06 DE=-2.61D-10 OVMax= 1.07D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446204873141 Delta-E= -0.000000000260 Rises=F Damp=F - DIIS: error= 6.78D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446204873141 IErMin= 4 ErrMin= 6.78D-07 - ErrMax= 6.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-11 BMatP= 7.59D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.293D-01 0.192D+00 0.233D+00 0.604D+00 - Coeff: -0.293D-01 0.192D+00 0.233D+00 0.604D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=3.28D-08 MaxDP=6.70D-07 DE=-2.60D-10 OVMax= 2.33D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446204873159 Delta-E= -0.000000000017 Rises=F Damp=F - DIIS: error= 8.53D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446204873159 IErMin= 5 ErrMin= 8.53D-08 - ErrMax= 8.53D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-12 BMatP= 6.80D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.572D-02 0.259D-01 0.575D-01 0.233D+00 0.689D+00 - Coeff: -0.572D-02 0.259D-01 0.575D-01 0.233D+00 0.689D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=7.71D-09 MaxDP=1.82D-07 DE=-1.73D-11 OVMax= 3.23D-07 - - SCF Done: E(UB3LYP) = -118.446204873 A.U. after 6 cycles - NFock= 6 Conv=0.77D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178487745303D+02 PE=-4.189456206174D+02 EE= 1.100883925756D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:06:54 2021, MaxMem= 3355443200 cpu: 31.7 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:06:54 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:06:54 2021, MaxMem= 3355443200 cpu: 3.5 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:06:54 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:06:56 2021, MaxMem= 3355443200 cpu: 12.1 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.09871189D-01-9.89381270D-02-2.39780350D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000000058 0.000000372 -0.000001259 - 2 6 -0.000000216 -0.000000452 0.000001981 - 3 6 -0.000000462 0.000000072 0.000000539 - 4 1 -0.000001287 0.000001277 0.000000049 - 5 1 0.000001064 -0.000000064 0.000001033 - 6 1 -0.000001197 -0.000002334 -0.000000875 - 7 1 -0.000000872 0.000000037 -0.000002078 - 8 1 0.000000215 0.000000814 -0.000000173 - 9 1 0.000001505 0.000000007 0.000002540 - 10 1 0.000001191 0.000000272 -0.000001757 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000002540 RMS 0.000001135 - Leave Link 716 at Sat Jun 26 11:06:56 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000002378 RMS 0.000000901 - Search for a saddle point. - Step number 50 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 38 39 40 41 42 - 43 44 45 46 47 - 48 49 50 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00013 0.00000 0.00001 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14291 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34114 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 0.98873 0.07959 0.07945 0.07936 -0.05837 - D1 D2 D3 D4 D5 - 1 -0.00335 -0.00333 -0.00321 -0.00320 -0.00310 - RFO step: Lambda0=1.154572980D-09 Lambda=-2.39578974D-07. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.199 - Iteration 1 RMS(Cart)= 0.00823688 RMS(Int)= 0.00000449 - Iteration 2 RMS(Cart)= 0.00001182 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.07D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83540 0.00000 0.00000 0.00000 0.00000 2.83540 - R2 2.07063 -0.00000 0.00000 -0.00000 -0.00000 2.07063 - R3 2.06462 -0.00000 0.00000 -0.00000 -0.00000 2.06462 - R4 2.07063 -0.00000 0.00000 -0.00000 -0.00000 2.07063 - R5 2.51216 -0.00000 0.00000 -0.00000 -0.00000 2.51216 - R6 2.05765 -0.00000 0.00000 -0.00000 -0.00000 2.05765 - R7 2.05261 -0.00000 0.00000 -0.00000 -0.00000 2.05261 - R8 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04878 - R9 10.24244 0.00000 0.00000 0.04998 0.04998 10.29242 - A1 1.93829 -0.00000 0.00000 -0.00000 -0.00000 1.93828 - A2 1.94690 0.00000 0.00000 0.00000 0.00000 1.94691 - A3 1.93827 0.00000 0.00000 0.00000 0.00000 1.93828 - A4 1.88838 0.00000 0.00000 -0.00000 -0.00000 1.88838 - A5 1.86045 -0.00000 0.00000 -0.00000 -0.00000 1.86045 - A6 1.88837 -0.00000 0.00000 -0.00000 -0.00000 1.88837 - A7 2.18690 0.00000 0.00000 0.00000 0.00000 2.18690 - A8 2.02321 -0.00000 0.00000 -0.00000 -0.00000 2.02320 - A9 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 - A10 2.12214 0.00000 0.00000 0.00000 0.00000 2.12214 - A11 2.12343 0.00000 0.00000 -0.00000 -0.00000 2.12343 - A12 2.03762 -0.00000 0.00000 0.00000 0.00000 2.03762 - A13 2.49388 0.00000 0.00000 0.00062 0.00062 2.49451 - D1 -2.10831 -0.00000 0.00000 -0.00001 -0.00001 -2.10832 - D2 1.03332 -0.00000 0.00000 -0.00001 -0.00001 1.03331 - D3 -0.00025 -0.00000 0.00000 -0.00001 -0.00001 -0.00026 - D4 3.14138 -0.00000 0.00000 -0.00001 -0.00001 3.14137 - D5 2.10780 0.00000 0.00000 -0.00001 -0.00001 2.10779 - D6 -1.03376 0.00000 0.00000 -0.00001 -0.00001 -1.03376 - D7 -1.80382 0.00000 0.00000 0.00712 0.00712 -1.79670 - D8 2.36587 0.00000 0.00000 0.00713 0.00713 2.37300 - D9 0.33840 0.00000 0.00000 0.00713 0.00713 0.34553 - D10 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 - D11 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 - D12 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 - D13 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 - Item Value Threshold Converged? - Maximum Force 0.000002 0.000015 YES - RMS Force 0.000001 0.000010 YES - Maximum Displacement 0.040688 0.000060 NO - RMS Displacement 0.008238 0.000040 NO - Predicted change in Energy=-4.328484D-08 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:06:56 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.353514 -0.622945 -0.313717 - 2 6 0 -0.212259 -0.740177 1.071000 - 3 6 0 -1.501704 -0.657234 1.383561 - 4 1 0 0.902677 -1.529178 -0.592623 - 5 1 0 -0.431595 -0.457946 -1.055364 - 6 1 0 1.065761 0.207156 -0.378978 - 7 1 0 0.510703 -0.906377 1.868069 - 8 1 0 1.622068 5.326302 -2.153623 - 9 1 0 -2.261549 -0.492311 0.625108 - 10 1 0 -1.846321 -0.750810 2.407234 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500428 0.000000 - 3 C 2.514709 1.329376 0.000000 - 4 H 1.095731 2.152498 3.232126 0.000000 - 5 H 1.092548 2.156198 2.670806 1.772554 0.000000 - 6 H 1.095730 2.152490 3.231964 1.757014 1.772551 - 7 H 2.205728 1.088860 2.084850 2.568371 3.104107 - 8 H 6.355157 7.110916 7.620520 7.067662 6.235481 - 9 H 2.781548 2.111834 1.086193 3.545460 2.484733 - 10 H 3.501314 2.110874 1.084169 4.142703 3.751907 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568515 0.000000 - 8 H 5.446512 7.500362 0.000000 - 9 H 3.545199 3.066232 7.527289 0.000000 - 10 H 4.142571 2.422903 8.352391 1.848028 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 5.39D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.736496 -0.817529 0.216055 - 2 6 0 0.442580 -0.142726 -0.420896 - 3 6 0 1.224420 0.756116 0.169060 - 4 1 0 -0.608108 -1.905644 0.228275 - 5 1 0 -0.884812 -0.479921 1.244493 - 6 1 0 -1.655635 -0.617135 -0.345771 - 7 1 0 0.655766 -0.428115 -1.449837 - 8 1 0 -6.207080 2.374086 -0.307711 - 9 1 0 1.053481 1.073889 1.193567 - 10 1 0 2.063365 1.207673 -0.348329 - --------------------------------------------------------------------- - Rotational constants (GHZ): 14.5372590 5.9533584 4.9252939 - Leave Link 202 at Sat Jun 26 11:06:56 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.5560938119 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:06:56 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:06:56 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:06:56 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.999998 -0.001198 -0.000230 -0.001627 Ang= -0.23 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462747073944 - Leave Link 401 at Sat Jun 26 11:06:56 2021, MaxMem= 3355443200 cpu: 2.9 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446201588227 - DIIS: error= 1.82D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446201588227 IErMin= 1 ErrMin= 1.82D-04 - ErrMax= 1.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.08D-06 BMatP= 8.08D-06 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.82D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=1.56D-05 MaxDP=1.68D-04 OVMax= 9.03D-04 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446205560421 Delta-E= -0.000003972193 Rises=F Damp=F - DIIS: error= 2.48D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446205560421 IErMin= 2 ErrMin= 2.48D-05 - ErrMax= 2.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.67D-08 BMatP= 8.08D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.829D-01 0.108D+01 - Coeff: -0.829D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.226 Goal= None Shift= 0.000 - RMSDP=2.57D-06 MaxDP=2.65D-05 DE=-3.97D-06 OVMax= 1.63D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446204889215 Delta-E= 0.000000671206 Rises=F Damp=F - DIIS: error= 3.89D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446204889215 IErMin= 1 ErrMin= 3.89D-06 - ErrMax= 3.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-09 BMatP= 3.20D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=2.57D-06 MaxDP=2.65D-05 DE= 6.71D-07 OVMax= 2.59D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446204890519 Delta-E= -0.000000001305 Rises=F Damp=F - DIIS: error= 3.34D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446204890519 IErMin= 2 ErrMin= 3.34D-06 - ErrMax= 3.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 3.20D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.370D+00 0.630D+00 - Coeff: 0.370D+00 0.630D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=2.29D-07 MaxDP=4.46D-06 DE=-1.30D-09 OVMax= 1.85D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446204890691 Delta-E= -0.000000000172 Rises=F Damp=F - DIIS: error= 2.86D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446204890691 IErMin= 3 ErrMin= 2.86D-06 - ErrMax= 2.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.19D-10 BMatP= 1.55D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.170D-01 0.430D+00 0.553D+00 - Coeff: 0.170D-01 0.430D+00 0.553D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=1.18D-07 MaxDP=1.92D-06 DE=-1.72D-10 OVMax= 9.56D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446204890928 Delta-E= -0.000000000236 Rises=F Damp=F - DIIS: error= 2.89D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446204890928 IErMin= 4 ErrMin= 2.89D-07 - ErrMax= 2.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-11 BMatP= 9.19D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.236D-01 0.105D+00 0.211D+00 0.708D+00 - Coeff: -0.236D-01 0.105D+00 0.211D+00 0.708D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=2.27D-08 MaxDP=3.33D-07 DE=-2.36D-10 OVMax= 1.07D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446204890933 Delta-E= -0.000000000006 Rises=F Damp=F - DIIS: error= 3.56D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446204890933 IErMin= 5 ErrMin= 3.56D-08 - ErrMax= 3.56D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.27D-13 BMatP= 2.09D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.901D-02 0.262D-01 0.625D-01 0.265D+00 0.655D+00 - Coeff: -0.901D-02 0.262D-01 0.625D-01 0.265D+00 0.655D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=4.26D-09 MaxDP=8.48D-08 DE=-5.85D-12 OVMax= 1.46D-07 - - SCF Done: E(UB3LYP) = -118.446204891 A.U. after 7 cycles - NFock= 7 Conv=0.43D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178487822304D+02 PE=-4.189333235433D+02 EE= 1.100822426100D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:07:00 2021, MaxMem= 3355443200 cpu: 34.8 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:07:00 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:07:01 2021, MaxMem= 3355443200 cpu: 3.8 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:07:01 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:07:02 2021, MaxMem= 3355443200 cpu: 13.9 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.09390959D-01-9.94304525D-02-2.41201763D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000000017 0.000000294 -0.000000874 - 2 6 -0.000000498 -0.000000276 0.000001680 - 3 6 -0.000000046 0.000000032 0.000000351 - 4 1 -0.000001066 0.000000876 -0.000000110 - 5 1 0.000000723 -0.000000037 0.000000605 - 6 1 -0.000000886 -0.000001892 -0.000000777 - 7 1 -0.000000553 -0.000000017 -0.000001613 - 8 1 0.000000196 0.000000699 -0.000000135 - 9 1 0.000001125 0.000000115 0.000002037 - 10 1 0.000000989 0.000000205 -0.000001164 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000002037 RMS 0.000000879 - Leave Link 716 at Sat Jun 26 11:07:03 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000001782 RMS 0.000000679 - Search for a saddle point. - Step number 51 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 39 40 41 42 43 - 44 45 46 47 48 - 49 50 51 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00013 0.00000 0.00001 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14291 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34114 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 0.98810 0.07747 0.07733 0.07724 -0.07507 - D1 D2 D3 D4 D5 - 1 -0.00334 -0.00333 -0.00320 -0.00319 -0.00309 - RFO step: Lambda0=2.527266717D-10 Lambda=-3.11166278D-07. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.143 - Iteration 1 RMS(Cart)= 0.00959045 RMS(Int)= 0.00001302 - Iteration 2 RMS(Cart)= 0.00003343 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.11D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83540 0.00000 0.00000 0.00000 0.00000 2.83540 - R2 2.07063 -0.00000 0.00000 -0.00000 -0.00000 2.07063 - R3 2.06462 -0.00000 0.00000 -0.00000 -0.00000 2.06462 - R4 2.07063 -0.00000 0.00000 -0.00000 -0.00000 2.07063 - R5 2.51216 -0.00000 0.00000 -0.00000 -0.00000 2.51216 - R6 2.05765 -0.00000 0.00000 -0.00000 -0.00000 2.05765 - R7 2.05261 -0.00000 0.00000 -0.00000 -0.00000 2.05260 - R8 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 - R9 10.29242 0.00000 0.00000 0.04995 0.04995 10.34236 - A1 1.93828 -0.00000 0.00000 -0.00000 -0.00000 1.93828 - A2 1.94691 0.00000 0.00000 0.00000 0.00000 1.94691 - A3 1.93828 0.00000 0.00000 -0.00000 -0.00000 1.93828 - A4 1.88838 -0.00000 0.00000 -0.00000 -0.00000 1.88838 - A5 1.86045 -0.00000 0.00000 -0.00000 -0.00000 1.86045 - A6 1.88837 -0.00000 0.00000 -0.00000 -0.00000 1.88837 - A7 2.18690 0.00000 0.00000 0.00000 0.00000 2.18690 - A8 2.02320 -0.00000 0.00000 -0.00000 -0.00000 2.02320 - A9 2.07308 -0.00000 0.00000 0.00000 0.00000 2.07308 - A10 2.12214 0.00000 0.00000 0.00000 0.00000 2.12214 - A11 2.12343 -0.00000 0.00000 -0.00000 -0.00000 2.12343 - A12 2.03762 -0.00000 0.00000 0.00000 0.00000 2.03762 - A13 2.49451 0.00000 0.00000 0.00059 0.00059 2.49509 - D1 -2.10832 -0.00000 0.00000 -0.00001 -0.00001 -2.10833 - D2 1.03331 -0.00000 0.00000 -0.00001 -0.00001 1.03330 - D3 -0.00026 0.00000 0.00000 -0.00001 -0.00001 -0.00027 - D4 3.14137 -0.00000 0.00000 -0.00001 -0.00001 3.14136 - D5 2.10779 0.00000 0.00000 -0.00001 -0.00001 2.10778 - D6 -1.03376 0.00000 0.00000 -0.00001 -0.00001 -1.03378 - D7 -1.79670 0.00000 0.00000 0.01279 0.01279 -1.78391 - D8 2.37300 0.00000 0.00000 0.01279 0.01279 2.38579 - D9 0.34553 0.00000 0.00000 0.01279 0.01279 0.35832 - D10 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 - D11 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 - D12 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 - D13 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 - Item Value Threshold Converged? - Maximum Force 0.000002 0.000015 YES - RMS Force 0.000001 0.000010 YES - Maximum Displacement 0.041073 0.000060 NO - RMS Displacement 0.009594 0.000040 NO - Predicted change in Energy=-4.295676D-08 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:07:03 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.353403 -0.630313 -0.314215 - 2 6 0 -0.212234 -0.740450 1.071141 - 3 6 0 -1.501503 -0.654396 1.383581 - 4 1 0 0.901339 -1.538526 -0.589061 - 5 1 0 -0.431644 -0.467712 -1.056456 - 6 1 0 1.066707 0.198559 -0.383433 - 7 1 0 0.510679 -0.903930 1.868816 - 8 1 0 1.621866 5.348037 -2.151987 - 9 1 0 -2.261292 -0.491967 0.624536 - 10 1 0 -1.846025 -0.742822 2.407743 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500429 0.000000 - 3 C 2.514710 1.329376 0.000000 - 4 H 1.095730 2.152497 3.232128 0.000000 - 5 H 1.092547 2.156200 2.670811 1.772553 0.000000 - 6 H 1.095729 2.152490 3.231961 1.757013 1.772549 - 7 H 2.205726 1.088859 2.084849 2.568363 3.104106 - 8 H 6.381777 7.128966 7.634453 7.098355 6.264186 - 9 H 2.781550 2.111833 1.086192 3.545467 2.484740 - 10 H 3.501313 2.110873 1.084169 4.142703 3.751911 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568516 0.000000 - 8 H 5.472943 7.515895 0.000000 - 9 H 3.545194 3.066231 7.542787 0.000000 - 10 H 4.142568 2.422902 8.361577 1.848027 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 6.79D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.730246 -0.825335 0.214708 - 2 6 0 0.442497 -0.139263 -0.421896 - 3 6 0 1.219919 0.761701 0.170657 - 4 1 0 -0.594523 -1.912610 0.220809 - 5 1 0 -0.877965 -0.494169 1.245323 - 6 1 0 -1.652269 -0.628166 -0.343522 - 7 1 0 0.654736 -0.417786 -1.452912 - 8 1 0 -6.227070 2.375583 -0.301164 - 9 1 0 1.049696 1.072915 1.197293 - 10 1 0 2.054371 1.221613 -0.346637 - --------------------------------------------------------------------- - Rotational constants (GHZ): 14.4029017 5.9559520 4.9134509 - Leave Link 202 at Sat Jun 26 11:07:03 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.5505889381 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:07:03 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:07:03 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:07:03 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.999997 -0.001834 -0.000296 -0.001764 Ang= -0.29 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462748216777 - Leave Link 401 at Sat Jun 26 11:07:03 2021, MaxMem= 3355443200 cpu: 2.9 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446194748973 - DIIS: error= 3.07D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446194748973 IErMin= 1 ErrMin= 3.07D-04 - ErrMax= 3.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-05 BMatP= 2.28D-05 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.07D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=2.61D-05 MaxDP=2.84D-04 OVMax= 1.54D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446205990980 Delta-E= -0.000011242006 Rises=F Damp=F - DIIS: error= 4.22D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446205990980 IErMin= 2 ErrMin= 4.22D-05 - ErrMax= 4.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-07 BMatP= 2.28D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.832D-01 0.108D+01 - Coeff: -0.832D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.226 Goal= None Shift= 0.000 - RMSDP=4.35D-06 MaxDP=4.50D-05 DE=-1.12D-05 OVMax= 2.79D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446204896387 Delta-E= 0.000001094593 Rises=F Damp=F - DIIS: error= 6.42D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446204896387 IErMin= 1 ErrMin= 6.42D-06 - ErrMax= 6.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-09 BMatP= 5.56D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=4.35D-06 MaxDP=4.50D-05 DE= 1.09D-06 OVMax= 3.28D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446204898665 Delta-E= -0.000000002279 Rises=F Damp=F - DIIS: error= 4.68D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446204898665 IErMin= 2 ErrMin= 4.68D-06 - ErrMax= 4.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-09 BMatP= 5.56D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.404D+00 0.596D+00 - Coeff: 0.404D+00 0.596D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=3.09D-07 MaxDP=5.77D-06 DE=-2.28D-09 OVMax= 2.44D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446204899146 Delta-E= -0.000000000481 Rises=F Damp=F - DIIS: error= 3.52D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446204899146 IErMin= 3 ErrMin= 3.52D-06 - ErrMax= 3.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-09 BMatP= 3.15D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.534D-01 0.391D+00 0.556D+00 - Coeff: 0.534D-01 0.391D+00 0.556D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=1.49D-07 MaxDP=2.43D-06 DE=-4.81D-10 OVMax= 1.20D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446204899506 Delta-E= -0.000000000360 Rises=F Damp=F - DIIS: error= 4.53D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446204899506 IErMin= 4 ErrMin= 4.53D-07 - ErrMax= 4.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-11 BMatP= 1.40D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.280D-01 0.683D-01 0.209D+00 0.750D+00 - Coeff: -0.280D-01 0.683D-01 0.209D+00 0.750D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=3.39D-08 MaxDP=5.06D-07 DE=-3.60D-10 OVMax= 1.68D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446204899519 Delta-E= -0.000000000013 Rises=F Damp=F - DIIS: error= 6.29D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446204899519 IErMin= 5 ErrMin= 6.29D-08 - ErrMax= 6.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-12 BMatP= 4.59D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.127D-01 0.167D-01 0.696D-01 0.310D+00 0.617D+00 - Coeff: -0.127D-01 0.167D-01 0.696D-01 0.310D+00 0.617D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=6.40D-09 MaxDP=1.42D-07 DE=-1.31D-11 OVMax= 2.11D-07 - - SCF Done: E(UB3LYP) = -118.446204900 A.U. after 7 cycles - NFock= 7 Conv=0.64D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178487896034D+02 PE=-4.189223272669D+02 EE= 1.100767438259D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:07:07 2021, MaxMem= 3355443200 cpu: 34.4 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:07:07 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:07:08 2021, MaxMem= 3355443200 cpu: 3.6 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:07:08 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:07:09 2021, MaxMem= 3355443200 cpu: 13.9 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.08778070D-01-1.00040400D-01-2.43462772D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000000045 0.000000102 -0.000000567 - 2 6 -0.000000751 -0.000000073 0.000001331 - 3 6 0.000000228 -0.000000001 0.000000153 - 4 1 -0.000000933 0.000000631 -0.000000166 - 5 1 0.000000494 -0.000000048 0.000000199 - 6 1 -0.000000567 -0.000001569 -0.000000705 - 7 1 -0.000000234 -0.000000055 -0.000001091 - 8 1 0.000000187 0.000000632 -0.000000116 - 9 1 0.000000771 0.000000233 0.000001563 - 10 1 0.000000759 0.000000149 -0.000000601 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000001569 RMS 0.000000667 - Leave Link 716 at Sat Jun 26 11:07:09 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000001245 RMS 0.000000497 - Search for a saddle point. - Step number 52 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 40 41 42 43 44 - 45 46 47 48 49 - 50 51 52 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00013 -0.00000 0.00001 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14291 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34114 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 R9 D8 D9 D7 - 1 0.98714 -0.10637 0.06887 0.06872 0.06864 - D1 D2 D3 D4 D5 - 1 -0.00332 -0.00331 -0.00319 -0.00317 -0.00307 - Eigenvalue 2 is -4.43D-07 should be greater than 0.000000 Eigenvector: - R9 D9 D8 D7 A13 - 1 -0.78341 -0.35881 -0.35879 -0.35875 -0.00946 - D2 D1 D4 D6 D3 - 1 0.00035 0.00033 0.00033 0.00032 0.00032 - RFO step: Lambda0=1.054452817D-10 Lambda=-1.09238166D-06. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.049 - Iteration 1 RMS(Cart)= 0.01342924 RMS(Int)= 0.00004015 - Iteration 2 RMS(Cart)= 0.00010145 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.17D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83540 0.00000 0.00000 0.00000 0.00000 2.83540 - R2 2.07063 -0.00000 0.00000 -0.00000 -0.00000 2.07063 - R3 2.06462 -0.00000 0.00000 -0.00000 -0.00000 2.06461 - R4 2.07063 -0.00000 0.00000 -0.00000 -0.00000 2.07063 - R5 2.51216 -0.00000 0.00000 -0.00000 -0.00000 2.51216 - R6 2.05765 -0.00000 0.00000 -0.00000 -0.00000 2.05764 - R7 2.05260 -0.00000 0.00000 -0.00000 -0.00000 2.05260 - R8 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 - R9 10.34236 0.00000 0.00000 0.04984 0.04984 10.39220 - A1 1.93828 -0.00000 0.00000 -0.00000 -0.00000 1.93828 - A2 1.94691 0.00000 0.00000 0.00000 0.00000 1.94691 - A3 1.93828 -0.00000 0.00000 -0.00000 -0.00000 1.93827 - A4 1.88838 -0.00000 0.00000 -0.00000 -0.00000 1.88838 - A5 1.86045 0.00000 0.00000 0.00000 0.00000 1.86045 - A6 1.88837 -0.00000 0.00000 -0.00000 -0.00000 1.88837 - A7 2.18690 0.00000 0.00000 0.00000 0.00000 2.18690 - A8 2.02320 -0.00000 0.00000 -0.00000 -0.00000 2.02320 - A9 2.07308 -0.00000 0.00000 0.00000 0.00000 2.07308 - A10 2.12214 0.00000 0.00000 0.00000 0.00000 2.12214 - A11 2.12343 -0.00000 0.00000 -0.00000 -0.00000 2.12343 - A12 2.03762 -0.00000 0.00000 0.00000 0.00000 2.03762 - A13 2.49509 -0.00000 0.00000 0.00066 0.00066 2.49575 - D1 -2.10833 -0.00000 0.00000 -0.00002 -0.00002 -2.10835 - D2 1.03330 -0.00000 0.00000 -0.00002 -0.00002 1.03327 - D3 -0.00027 0.00000 0.00000 -0.00002 -0.00002 -0.00029 - D4 3.14136 0.00000 0.00000 -0.00002 -0.00002 3.14134 - D5 2.10778 -0.00000 0.00000 -0.00002 -0.00002 2.10776 - D6 -1.03378 -0.00000 0.00000 -0.00002 -0.00002 -1.03380 - D7 -1.78391 0.00000 0.00000 0.02277 0.02277 -1.76115 - D8 2.38579 0.00000 0.00000 0.02277 0.02277 2.40856 - D9 0.35832 0.00000 0.00000 0.02277 0.02277 0.38109 - D10 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 - D11 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 - D12 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 - D13 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 - Item Value Threshold Converged? - Maximum Force 0.000001 0.000015 YES - RMS Force 0.000000 0.000010 YES - Maximum Displacement 0.041695 0.000060 NO - RMS Displacement 0.013439 0.000040 NO - Predicted change in Energy=-5.448494D-08 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:07:09 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.353657 -0.641204 -0.315829 - 2 6 0 -0.211617 -0.739121 1.070593 - 3 6 0 -1.500580 -0.647991 1.382857 - 4 1 0 0.899680 -1.552673 -0.583610 - 5 1 0 -0.431373 -0.482997 -1.059036 - 6 1 0 1.068570 0.185672 -0.391970 - 7 1 0 0.511303 -0.897660 1.869256 - 8 1 0 1.616864 5.370101 -2.142273 - 9 1 0 -2.260362 -0.490118 0.622846 - 10 1 0 -1.844845 -0.727530 2.407832 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500429 0.000000 - 3 C 2.514712 1.329375 0.000000 - 4 H 1.095729 2.152496 3.232135 0.000000 - 5 H 1.092547 2.156203 2.670818 1.772551 0.000000 - 6 H 1.095729 2.152489 3.231955 1.757012 1.772548 - 7 H 2.205724 1.088858 2.084848 2.568352 3.104106 - 8 H 6.408383 7.140619 7.639530 7.132220 6.295032 - 9 H 2.781552 2.111832 1.086190 3.545480 2.484749 - 10 H 3.501313 2.110871 1.084168 4.142705 3.751916 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568520 0.000000 - 8 H 5.499317 7.523261 0.000000 - 9 H 3.545184 3.066228 7.551220 0.000000 - 10 H 4.142561 2.422899 8.358707 1.848025 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 9.73D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.721855 -0.836750 0.212504 - 2 6 0 0.441310 -0.134027 -0.423511 - 3 6 0 1.213025 0.769013 0.173324 - 4 1 0 -0.575866 -1.922703 0.208335 - 5 1 0 -0.867753 -0.516095 1.246695 - 6 1 0 -1.648357 -0.643404 -0.339614 - 7 1 0 0.651234 -0.401450 -1.457933 - 8 1 0 -6.239541 2.383337 -0.291040 - 9 1 0 1.044784 1.069562 1.203457 - 10 1 0 2.040619 1.241339 -0.343799 - --------------------------------------------------------------------- - Rotational constants (GHZ): 14.2078253 5.9737019 4.9057147 - Leave Link 202 at Sat Jun 26 11:07:09 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.5461740541 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:07:09 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:07:10 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:07:10 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999993 -0.002954 -0.000433 -0.002024 Ang= -0.41 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462749672223 - Leave Link 401 at Sat Jun 26 11:07:10 2021, MaxMem= 3355443200 cpu: 2.8 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446173183970 - DIIS: error= 5.30D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446173183970 IErMin= 1 ErrMin= 5.30D-04 - ErrMax= 5.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-05 BMatP= 6.76D-05 - IDIUse=3 WtCom= 9.95D-01 WtEn= 5.30D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=4.50D-05 MaxDP=4.94D-04 OVMax= 2.71D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446206590801 Delta-E= -0.000033406832 Rises=F Damp=F - DIIS: error= 7.36D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446206590801 IErMin= 2 ErrMin= 7.36D-05 - ErrMax= 7.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-07 BMatP= 6.76D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.835D-01 0.108D+01 - Coeff: -0.835D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.227 Goal= None Shift= 0.000 - RMSDP=7.57D-06 MaxDP=7.80D-05 DE=-3.34D-05 OVMax= 4.92D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446204904114 Delta-E= 0.000001686687 Rises=F Damp=F - DIIS: error= 1.10D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446204904114 IErMin= 1 ErrMin= 1.10D-05 - ErrMax= 1.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-08 BMatP= 1.23D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=7.57D-06 MaxDP=7.80D-05 DE= 1.69D-06 OVMax= 5.46D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446204909309 Delta-E= -0.000000005194 Rises=F Damp=F - DIIS: error= 6.78D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446204909309 IErMin= 2 ErrMin= 6.78D-06 - ErrMax= 6.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-09 BMatP= 1.23D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.409D+00 0.591D+00 - Coeff: 0.409D+00 0.591D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=4.56D-07 MaxDP=7.79D-06 DE=-5.19D-09 OVMax= 3.54D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446204910471 Delta-E= -0.000000001163 Rises=F Damp=F - DIIS: error= 4.99D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446204910471 IErMin= 3 ErrMin= 4.99D-06 - ErrMax= 4.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-09 BMatP= 7.05D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.800D-01 0.381D+00 0.539D+00 - Coeff: 0.800D-01 0.381D+00 0.539D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=2.13D-07 MaxDP=3.57D-06 DE=-1.16D-09 OVMax= 1.73D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446204911210 Delta-E= -0.000000000738 Rises=F Damp=F - DIIS: error= 7.28D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446204911210 IErMin= 4 ErrMin= 7.28D-07 - ErrMax= 7.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-10 BMatP= 2.88D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.326D-01 0.400D-01 0.193D+00 0.800D+00 - Coeff: -0.326D-01 0.400D-01 0.193D+00 0.800D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=5.22D-08 MaxDP=6.08D-07 DE=-7.38D-10 OVMax= 2.65D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446204911240 Delta-E= -0.000000000031 Rises=F Damp=F - DIIS: error= 8.08D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446204911240 IErMin= 5 ErrMin= 8.08D-08 - ErrMax= 8.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-12 BMatP= 1.02D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.139D-01 0.528D-02 0.576D-01 0.298D+00 0.653D+00 - Coeff: -0.139D-01 0.528D-02 0.576D-01 0.298D+00 0.653D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=8.79D-09 MaxDP=1.87D-07 DE=-3.06D-11 OVMax= 2.54D-07 - - SCF Done: E(UB3LYP) = -118.446204911 A.U. after 7 cycles - NFock= 7 Conv=0.88D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178487979616D+02 PE=-4.189135164333D+02 EE= 1.100723395064D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:07:14 2021, MaxMem= 3355443200 cpu: 33.3 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:07:14 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:07:14 2021, MaxMem= 3355443200 cpu: 3.5 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:07:15 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:07:16 2021, MaxMem= 3355443200 cpu: 13.4 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.07934599D-01-1.00851556D-01-2.47196779D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000000111 -0.000000067 -0.000000069 - 2 6 -0.000001350 0.000000183 0.000001137 - 3 6 0.000000800 -0.000000062 -0.000000208 - 4 1 -0.000000747 0.000000318 -0.000000222 - 5 1 0.000000286 -0.000000090 -0.000000372 - 6 1 -0.000000159 -0.000001344 -0.000000713 - 7 1 0.000000122 -0.000000046 -0.000000484 - 8 1 0.000000188 0.000000610 -0.000000118 - 9 1 0.000000318 0.000000381 0.000001001 - 10 1 0.000000431 0.000000116 0.000000046 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000001350 RMS 0.000000555 - Leave Link 716 at Sat Jun 26 11:07:16 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000001036 RMS 0.000000408 - Search for a saddle point. - Step number 53 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 42 43 44 45 46 - 47 48 49 50 51 - 52 53 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00013 -0.00000 0.00001 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14291 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34114 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 R9 D8 D9 D7 - 1 -0.98597 0.14523 -0.04740 -0.04725 -0.04717 - D1 D2 D3 D4 D5 - 1 0.00329 0.00328 0.00315 0.00314 0.00304 - Eigenvalue 2 is -3.37D-06 should be greater than 0.000000 Eigenvector: - R9 D9 D8 D7 A13 - 1 0.58003 0.47022 0.47019 0.47017 0.01780 - D1 D2 D5 D3 D6 - 1 -0.00050 -0.00049 -0.00048 -0.00047 -0.00047 - RFO step: Lambda0=2.707402676D-09 Lambda=-3.65213704D-06. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.024 - Iteration 1 RMS(Cart)= 0.02157717 RMS(Int)= 0.00012356 - Iteration 2 RMS(Cart)= 0.00031101 RMS(Int)= 0.00000004 - Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 5.20D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83540 0.00000 0.00000 0.00000 0.00000 2.83540 - R2 2.07063 -0.00000 0.00000 -0.00000 -0.00000 2.07063 - R3 2.06461 -0.00000 0.00000 -0.00000 -0.00000 2.06461 - R4 2.07063 -0.00000 0.00000 -0.00000 -0.00000 2.07063 - R5 2.51216 -0.00000 0.00000 -0.00000 -0.00000 2.51215 - R6 2.05764 -0.00000 0.00000 -0.00000 -0.00000 2.05764 - R7 2.05260 -0.00000 0.00000 -0.00000 -0.00000 2.05260 - R8 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 - R9 10.39220 0.00000 0.00000 0.04949 0.04949 10.44169 - A1 1.93828 0.00000 0.00000 -0.00000 -0.00000 1.93828 - A2 1.94691 0.00000 0.00000 0.00001 0.00001 1.94692 - A3 1.93827 -0.00000 0.00000 -0.00000 -0.00000 1.93827 - A4 1.88838 -0.00000 0.00000 -0.00000 -0.00000 1.88838 - A5 1.86045 0.00000 0.00000 0.00000 0.00000 1.86045 - A6 1.88837 -0.00000 0.00000 -0.00000 -0.00000 1.88837 - A7 2.18690 0.00000 0.00000 0.00000 0.00000 2.18691 - A8 2.02320 -0.00000 0.00000 -0.00000 -0.00000 2.02320 - A9 2.07308 -0.00000 0.00000 0.00000 0.00000 2.07308 - A10 2.12214 0.00000 0.00000 0.00000 0.00000 2.12214 - A11 2.12343 -0.00000 0.00000 -0.00000 -0.00000 2.12342 - A12 2.03762 -0.00000 0.00000 0.00000 0.00000 2.03762 - A13 2.49575 -0.00000 0.00000 0.00163 0.00163 2.49738 - D1 -2.10835 -0.00000 0.00000 -0.00004 -0.00004 -2.10840 - D2 1.03327 -0.00000 0.00000 -0.00004 -0.00004 1.03323 - D3 -0.00029 0.00000 0.00000 -0.00004 -0.00004 -0.00033 - D4 3.14134 0.00000 0.00000 -0.00004 -0.00004 3.14130 - D5 2.10776 -0.00000 0.00000 -0.00004 -0.00004 2.10772 - D6 -1.03380 -0.00000 0.00000 -0.00004 -0.00004 -1.03384 - D7 -1.76115 0.00000 0.00000 0.04010 0.04010 -1.72105 - D8 2.40856 0.00000 0.00000 0.04010 0.04010 2.44865 - D9 0.38109 0.00000 0.00000 0.04010 0.04010 0.42119 - D10 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00002 - D11 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14156 - D12 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14158 - D13 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 - Item Value Threshold Converged? - Maximum Force 0.000001 0.000015 YES - RMS Force 0.000000 0.000010 YES - Maximum Displacement 0.051983 0.000060 NO - RMS Displacement 0.021583 0.000040 NO - Predicted change in Energy=-9.777910D-08 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:07:16 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.354202 -0.657973 -0.319398 - 2 6 0 -0.209985 -0.734719 1.068800 - 3 6 0 -1.498418 -0.635955 1.380925 - 4 1 0 0.897759 -1.574496 -0.574646 - 5 1 0 -0.431145 -0.508474 -1.064069 - 6 1 0 1.071044 0.165987 -0.407985 - 7 1 0 0.513308 -0.883647 1.868972 - 8 1 0 1.604958 5.392827 -2.118624 - 9 1 0 -2.258537 -0.487049 0.619445 - 10 1 0 -1.841891 -0.700022 2.407247 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500430 0.000000 - 3 C 2.514714 1.329375 0.000000 - 4 H 1.095728 2.152495 3.232148 0.000000 - 5 H 1.092545 2.156207 2.670827 1.772548 0.000000 - 6 H 1.095728 2.152487 3.231941 1.757011 1.772545 - 7 H 2.205721 1.088856 2.084847 2.568334 3.104106 - 8 H 6.435355 7.141464 7.630466 7.171304 6.331126 - 9 H 2.781555 2.111830 1.086188 3.545504 2.484761 - 10 H 3.501312 2.110867 1.084166 4.142713 3.751923 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568527 0.000000 - 8 H 5.525505 7.515766 0.000000 - 9 H 3.545162 3.066224 7.549607 0.000000 - 10 H 4.142546 2.422895 8.335892 1.848022 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.55D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.709655 -0.854201 0.208813 - 2 6 0 0.437887 -0.125436 -0.426278 - 3 6 0 1.202302 0.778969 0.177839 - 4 1 0 -0.548656 -1.937804 0.186335 - 5 1 0 -0.850696 -0.551754 1.249144 - 6 1 0 -1.643671 -0.665289 -0.332063 - 7 1 0 0.642220 -0.373797 -1.466553 - 8 1 0 -6.240125 2.400727 -0.274035 - 9 1 0 1.039146 1.061101 1.213978 - 10 1 0 2.018580 1.270831 -0.339054 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.9175318 6.0164837 4.9047425 - Leave Link 202 at Sat Jun 26 11:07:16 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.5434800755 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:07:16 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:07:16 2021, MaxMem= 3355443200 cpu: 1.2 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:07:16 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999984 -0.004965 -0.000761 -0.002494 Ang= -0.64 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462752029836 - Leave Link 401 at Sat Jun 26 11:07:17 2021, MaxMem= 3355443200 cpu: 2.8 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446104580605 - DIIS: error= 9.29D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446104580605 IErMin= 1 ErrMin= 9.29D-04 - ErrMax= 9.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-04 BMatP= 2.07D-04 - IDIUse=3 WtCom= 9.91D-01 WtEn= 9.29D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=7.86D-05 MaxDP=8.69D-04 OVMax= 4.95D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446207270059 Delta-E= -0.000102689454 Rises=F Damp=F - DIIS: error= 1.32D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446207270059 IErMin= 2 ErrMin= 1.32D-04 - ErrMax= 1.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-06 BMatP= 2.07D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 - Coeff-Com: -0.840D-01 0.108D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.839D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.227 Goal= None Shift= 0.000 - RMSDP=1.35D-05 MaxDP=1.36D-04 DE=-1.03D-04 OVMax= 9.04D-04 - - Cycle 3 Pass 0 IDiag 1: - E= -118.446208873267 Delta-E= -0.000001603208 Rises=F Damp=F - DIIS: error= 1.91D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446208873267 IErMin= 3 ErrMin= 1.91D-05 - ErrMax= 1.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-08 BMatP= 2.01D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.366D-02 0.924D-02 0.994D+00 - Coeff: -0.366D-02 0.924D-02 0.994D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.227 Goal= None Shift= 0.000 - RMSDP=1.73D-06 MaxDP=1.66D-05 DE=-1.60D-06 OVMax= 9.87D-05 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 4 Pass 1 IDiag 1: - E= -118.446204964034 Delta-E= 0.000003909232 Rises=F Damp=F - DIIS: error= 8.75D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446204964034 IErMin= 1 ErrMin= 8.75D-06 - ErrMax= 8.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-08 BMatP= 1.63D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=1.73D-06 MaxDP=1.66D-05 DE= 3.91D-06 OVMax= 8.26D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446204959102 Delta-E= 0.000000004932 Rises=F Damp=F - DIIS: error= 1.72D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -118.446204964034 IErMin= 1 ErrMin= 8.75D-06 - ErrMax= 1.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-08 BMatP= 1.63D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.610D+00 0.390D+00 - Coeff: 0.610D+00 0.390D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=7.16D-07 MaxDP=1.44D-05 DE= 4.93D-09 OVMax= 5.99D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446204968587 Delta-E= -0.000000009485 Rises=F Damp=F - DIIS: error= 2.56D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446204968587 IErMin= 3 ErrMin= 2.56D-06 - ErrMax= 2.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.24D-10 BMatP= 1.63D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.163D+00 0.174D+00 0.663D+00 - Coeff: 0.163D+00 0.174D+00 0.663D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=1.34D-07 MaxDP=2.49D-06 DE=-9.49D-09 OVMax= 8.53D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446204968825 Delta-E= -0.000000000238 Rises=F Damp=F - DIIS: error= 3.41D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446204968825 IErMin= 4 ErrMin= 3.41D-07 - ErrMax= 3.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-11 BMatP= 9.24D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.467D-03 0.232D-01 0.207D+00 0.769D+00 - Coeff: 0.467D-03 0.232D-01 0.207D+00 0.769D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=3.78D-08 MaxDP=6.51D-07 DE=-2.38D-10 OVMax= 1.36D-06 - - Cycle 8 Pass 1 IDiag 1: - E= -118.446204968834 Delta-E= -0.000000000009 Rises=F Damp=F - DIIS: error= 1.35D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446204968834 IErMin= 5 ErrMin= 1.35D-07 - ErrMax= 1.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-12 BMatP= 3.64D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.107D-01-0.634D-03 0.536D-01 0.352D+00 0.606D+00 - Coeff: -0.107D-01-0.634D-03 0.536D-01 0.352D+00 0.606D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=9.93D-09 MaxDP=2.14D-07 DE=-8.58D-12 OVMax= 3.31D-07 - - SCF Done: E(UB3LYP) = -118.446204969 A.U. after 8 cycles - NFock= 8 Conv=0.99D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178488105624D+02 PE=-4.189081751484D+02 EE= 1.100696795416D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:07:21 2021, MaxMem= 3355443200 cpu: 37.8 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:07:21 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:07:21 2021, MaxMem= 3355443200 cpu: 3.5 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:07:22 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:07:23 2021, MaxMem= 3355443200 cpu: 14.2 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.06728128D-01-1.01961400D-01-2.53514438D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000000079 -0.000000216 0.000000987 - 2 6 -0.000002207 0.000000505 0.000000520 - 3 6 0.000001915 -0.000000165 -0.000000739 - 4 1 -0.000000339 -0.000000246 -0.000000293 - 5 1 -0.000000163 -0.000000120 -0.000001175 - 6 1 0.000000576 -0.000001069 -0.000000915 - 7 1 0.000000811 -0.000000012 0.000000636 - 8 1 0.000000194 0.000000626 -0.000000135 - 9 1 -0.000000670 0.000000586 -0.000000092 - 10 1 -0.000000197 0.000000111 0.000001206 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000002207 RMS 0.000000785 - Leave Link 716 at Sat Jun 26 11:07:23 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000001210 RMS 0.000000582 - Search for a saddle point. - Step number 54 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 43 44 45 46 47 - 48 49 50 51 52 - 53 54 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00013 -0.00001 0.00001 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14291 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34114 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 R9 D8 D9 D7 - 1 0.98553 -0.16686 0.01678 0.01663 0.01655 - D1 D2 D3 D4 D5 - 1 -0.00326 -0.00325 -0.00313 -0.00312 -0.00301 - Eigenvalue 2 is -5.00D-06 should be greater than 0.000000 Eigenvector: - D9 D8 D7 R9 A13 - 1 0.53513 0.53511 0.53511 0.37367 0.03613 - D1 D5 D3 D2 D6 - 1 -0.00058 -0.00056 -0.00053 -0.00053 -0.00052 - RFO step: Lambda0=1.191349482D-08 Lambda=-5.34761158D-06. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.033 - Iteration 1 RMS(Cart)= 0.03581458 RMS(Int)= 0.00036693 - Iteration 2 RMS(Cart)= 0.00094029 RMS(Int)= 0.00000034 - Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 8.78D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83540 0.00000 0.00000 0.00000 0.00000 2.83541 - R2 2.07063 0.00000 0.00000 -0.00000 -0.00000 2.07062 - R3 2.06461 0.00000 0.00000 -0.00000 -0.00000 2.06461 - R4 2.07063 0.00000 0.00000 -0.00000 -0.00000 2.07062 - R5 2.51215 -0.00000 0.00000 -0.00000 -0.00000 2.51215 - R6 2.05764 0.00000 0.00000 -0.00001 -0.00001 2.05763 - R7 2.05260 0.00000 0.00000 -0.00001 -0.00001 2.05259 - R8 2.04878 0.00000 0.00000 -0.00001 -0.00001 2.04877 - R9 10.44169 0.00000 0.00000 0.04829 0.04829 10.48998 - A1 1.93828 0.00000 0.00000 0.00000 0.00000 1.93829 - A2 1.94692 0.00000 0.00000 0.00001 0.00001 1.94693 - A3 1.93827 -0.00000 0.00000 -0.00001 -0.00001 1.93826 - A4 1.88838 -0.00000 0.00000 -0.00000 -0.00000 1.88837 - A5 1.86045 0.00000 0.00000 0.00000 0.00000 1.86045 - A6 1.88837 -0.00000 0.00000 -0.00000 -0.00000 1.88837 - A7 2.18691 0.00000 0.00000 0.00000 0.00000 2.18691 - A8 2.02320 -0.00000 0.00000 -0.00000 -0.00000 2.02319 - A9 2.07308 -0.00000 0.00000 0.00000 0.00000 2.07308 - A10 2.12214 0.00000 0.00000 0.00000 0.00000 2.12215 - A11 2.12342 -0.00000 0.00000 -0.00000 -0.00000 2.12342 - A12 2.03762 -0.00000 0.00000 0.00000 0.00000 2.03762 - A13 2.49738 -0.00000 0.00000 0.00499 0.00499 2.50237 - D1 -2.10840 -0.00000 0.00000 -0.00008 -0.00008 -2.10847 - D2 1.03323 0.00000 0.00000 -0.00007 -0.00007 1.03316 - D3 -0.00033 0.00000 0.00000 -0.00007 -0.00007 -0.00040 - D4 3.14130 0.00000 0.00000 -0.00006 -0.00006 3.14123 - D5 2.10772 -0.00000 0.00000 -0.00008 -0.00008 2.10765 - D6 -1.03384 -0.00000 0.00000 -0.00007 -0.00007 -1.03391 - D7 -1.72105 0.00000 0.00000 0.06913 0.06913 -1.65192 - D8 2.44865 0.00000 0.00000 0.06913 0.06913 2.51778 - D9 0.42119 0.00000 0.00000 0.06913 0.06913 0.49033 - D10 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00003 - D11 -3.14156 0.00000 0.00000 0.00001 0.00001 -3.14155 - D12 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 - D13 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 - Item Value Threshold Converged? - Maximum Force 0.000001 0.000015 YES - RMS Force 0.000001 0.000010 YES - Maximum Displacement 0.087773 0.000060 NO - RMS Displacement 0.035753 0.000040 NO - Predicted change in Energy=-2.159251D-07 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:07:23 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.354448 -0.683787 -0.326177 - 2 6 0 -0.206699 -0.724545 1.064776 - 3 6 0 -1.494279 -0.616016 1.377176 - 4 1 0 0.896192 -1.607241 -0.559331 - 5 1 0 -0.432372 -0.552096 -1.072650 - 6 1 0 1.072194 0.136659 -0.437201 - 7 1 0 0.518196 -0.854233 1.866841 - 8 1 0 1.585033 5.416624 -2.072198 - 9 1 0 -2.255910 -0.485311 0.613876 - 10 1 0 -1.835507 -0.653574 2.405554 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500432 0.000000 - 3 C 2.514716 1.329373 0.000000 - 4 H 1.095725 2.152497 3.232172 0.000000 - 5 H 1.092543 2.156213 2.670839 1.772543 0.000000 - 6 H 1.095727 2.152481 3.231914 1.757009 1.772540 - 7 H 2.205718 1.088853 2.084843 2.568309 3.104106 - 8 H 6.463586 7.124946 7.600861 7.217890 6.379235 - 9 H 2.781558 2.111826 1.086184 3.545545 2.484778 - 10 H 3.501310 2.110862 1.084163 4.142729 3.751931 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568538 0.000000 - 8 H 5.551058 7.481832 0.000000 - 9 H 3.545122 3.066218 7.536622 0.000000 - 10 H 4.142517 2.422889 8.282371 1.848016 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 2.57D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.690982 -0.880939 0.202668 - 2 6 0 0.429948 -0.110724 -0.431035 - 3 6 0 1.186104 0.792393 0.185277 - 4 1 0 -0.508168 -1.959860 0.146787 - 5 1 0 -0.819834 -0.610716 1.253395 - 6 1 0 -1.638079 -0.696681 -0.316631 - 7 1 0 0.620989 -0.325616 -1.481238 - 8 1 0 -6.223626 2.430897 -0.244023 - 9 1 0 1.035454 1.042024 1.231597 - 10 1 0 1.982841 1.315574 -0.331348 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.4959986 6.0977402 4.9141526 - Leave Link 202 at Sat Jun 26 11:07:23 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.5433222858 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:07:23 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:07:23 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:07:23 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.999958 -0.008374 -0.001534 -0.003300 Ang= -1.05 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462755987473 - Leave Link 401 at Sat Jun 26 11:07:24 2021, MaxMem= 3355443200 cpu: 2.8 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.445889174693 - DIIS: error= 1.61D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.445889174693 IErMin= 1 ErrMin= 1.61D-03 - ErrMax= 1.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-04 BMatP= 6.37D-04 - IDIUse=3 WtCom= 9.84D-01 WtEn= 1.61D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - GapD= 0.618 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=1.38D-04 MaxDP=1.51D-03 OVMax= 9.14D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446206897825 Delta-E= -0.000317723133 Rises=F Damp=F - DIIS: error= 2.37D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446206897825 IErMin= 2 ErrMin= 2.37D-04 - ErrMax= 2.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.28D-06 BMatP= 6.37D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.37D-03 - Coeff-Com: -0.847D-01 0.108D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.845D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.227 Goal= None Shift= 0.000 - RMSDP=2.42D-05 MaxDP=2.31D-04 DE=-3.18D-04 OVMax= 1.68D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -118.446211986086 Delta-E= -0.000005088261 Rises=F Damp=F - DIIS: error= 3.34D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446211986086 IErMin= 3 ErrMin= 3.34D-05 - ErrMax= 3.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.84D-08 BMatP= 6.28D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.314D-02 0.277D-03 0.100D+01 - Coeff: -0.314D-02 0.277D-03 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.227 Goal= None Shift= 0.000 - RMSDP=3.08D-06 MaxDP=3.10D-05 DE=-5.09D-06 OVMax= 1.85D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 4 Pass 1 IDiag 1: - E= -118.446205169473 Delta-E= 0.000006816613 Rises=F Damp=F - DIIS: error= 9.32D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446205169473 IErMin= 1 ErrMin= 9.32D-06 - ErrMax= 9.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-08 BMatP= 3.76D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=3.08D-06 MaxDP=3.10D-05 DE= 6.82D-06 OVMax= 9.74D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446205163686 Delta-E= 0.000000005787 Rises=F Damp=F - DIIS: error= 1.75D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -118.446205169473 IErMin= 1 ErrMin= 9.32D-06 - ErrMax= 1.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.46D-08 BMatP= 3.76D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.572D+00 0.428D+00 - Coeff: 0.572D+00 0.428D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=9.94D-07 MaxDP=2.55D-05 DE= 5.79D-09 OVMax= 7.40D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446205179413 Delta-E= -0.000000015727 Rises=F Damp=F - DIIS: error= 5.19D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446205179413 IErMin= 3 ErrMin= 5.19D-06 - ErrMax= 5.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-09 BMatP= 3.76D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.235D+00 0.237D+00 0.528D+00 - Coeff: 0.235D+00 0.237D+00 0.528D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=2.38D-07 MaxDP=5.35D-06 DE=-1.57D-08 OVMax= 1.82D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446205180251 Delta-E= -0.000000000839 Rises=F Damp=F - DIIS: error= 9.56D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446205180251 IErMin= 4 ErrMin= 9.56D-07 - ErrMax= 9.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-10 BMatP= 3.36D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.400D-01 0.564D-01 0.232D+00 0.672D+00 - Coeff: 0.400D-01 0.564D-01 0.232D+00 0.672D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=6.43D-08 MaxDP=1.59D-06 DE=-8.39D-10 OVMax= 3.34D-06 - - Cycle 8 Pass 1 IDiag 1: - E= -118.446205180298 Delta-E= -0.000000000047 Rises=F Damp=F - DIIS: error= 1.67D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446205180298 IErMin= 5 ErrMin= 1.67D-07 - ErrMax= 1.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-11 BMatP= 1.82D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.119D-01-0.583D-02 0.272D-01 0.248D+00 0.743D+00 - Coeff: -0.119D-01-0.583D-02 0.272D-01 0.248D+00 0.743D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=1.85D-08 MaxDP=2.62D-07 DE=-4.66D-11 OVMax= 5.93D-07 - - Cycle 9 Pass 1 IDiag 1: - E= -118.446205180301 Delta-E= -0.000000000003 Rises=F Damp=F - DIIS: error= 2.72D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.446205180301 IErMin= 6 ErrMin= 2.72D-08 - ErrMax= 2.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-13 BMatP= 1.18D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.509D-02-0.368D-02 0.201D-02 0.591D-01 0.240D+00 0.708D+00 - Coeff: -0.509D-02-0.368D-02 0.201D-02 0.591D-01 0.240D+00 0.708D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=2.75D-09 MaxDP=5.52D-08 DE=-3.10D-12 OVMax= 9.20D-08 - - SCF Done: E(UB3LYP) = -118.446205180 A.U. after 9 cycles - NFock= 9 Conv=0.28D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178488329110D+02 PE=-4.189079085628D+02 EE= 1.100695481857D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:07:29 2021, MaxMem= 3355443200 cpu: 41.4 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:07:29 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:07:29 2021, MaxMem= 3355443200 cpu: 3.5 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:07:29 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:07:31 2021, MaxMem= 3355443200 cpu: 13.0 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.05023288D-01-1.03437374D-01-2.64039443D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000000265 0.000000048 0.000002919 - 2 6 -0.000002584 0.000000630 -0.000001156 - 3 6 0.000003599 -0.000000359 -0.000001043 - 4 1 0.000000651 -0.000001302 -0.000000406 - 5 1 -0.000001262 -0.000000080 -0.000001900 - 6 1 0.000001682 -0.000000554 -0.000001475 - 7 1 0.000001963 0.000000143 0.000002315 - 8 1 0.000000197 0.000000667 -0.000000162 - 9 1 -0.000002741 0.000000628 -0.000002131 - 10 1 -0.000001240 0.000000179 0.000003039 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000003599 RMS 0.000001602 - Leave Link 716 at Sat Jun 26 11:07:31 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000003448 RMS 0.000001174 - Search for a saddle point. - Step number 55 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 45 46 47 48 49 - 50 51 52 53 54 - 55 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00013 -0.00000 0.00001 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14291 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34114 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 R9 D8 D9 D7 - 1 0.99045 -0.13232 0.02196 0.02181 0.02173 - D1 D2 D3 D4 D5 - 1 -0.00331 -0.00330 -0.00318 -0.00316 -0.00306 - Eigenvalue 2 is -3.16D-06 should be greater than 0.000000 Eigenvector: - D9 D7 D8 R9 A13 - 1 0.54125 0.54125 0.54123 0.34793 0.01068 - D4 D6 D2 D3 D5 - 1 0.00013 0.00012 0.00011 0.00008 0.00008 - RFO step: Lambda0=5.215671192D-09 Lambda=-3.95876570D-06. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.062 - Iteration 1 RMS(Cart)= 0.03857225 RMS(Int)= 0.00043960 - Iteration 2 RMS(Cart)= 0.00108262 RMS(Int)= 0.00000045 - Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 9.72D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83541 0.00000 0.00000 0.00000 0.00000 2.83541 - R2 2.07062 0.00000 0.00000 0.00000 0.00000 2.07062 - R3 2.06461 0.00000 0.00000 0.00000 0.00000 2.06461 - R4 2.07062 0.00000 0.00000 0.00000 0.00000 2.07063 - R5 2.51215 0.00000 0.00000 -0.00000 -0.00000 2.51215 - R6 2.05763 0.00000 0.00000 0.00000 0.00000 2.05764 - R7 2.05259 0.00000 0.00000 0.00001 0.00001 2.05259 - R8 2.04877 0.00000 0.00000 0.00000 0.00000 2.04878 - R9 10.48998 0.00000 0.00000 0.04827 0.04827 10.53825 - A1 1.93829 0.00000 0.00000 0.00001 0.00001 1.93829 - A2 1.94693 0.00000 0.00000 0.00000 0.00000 1.94693 - A3 1.93826 -0.00000 0.00000 -0.00001 -0.00001 1.93825 - A4 1.88837 -0.00000 0.00000 -0.00000 -0.00000 1.88837 - A5 1.86045 0.00000 0.00000 -0.00000 -0.00000 1.86045 - A6 1.88837 0.00000 0.00000 0.00000 0.00000 1.88837 - A7 2.18691 0.00000 0.00000 0.00000 0.00000 2.18691 - A8 2.02319 -0.00000 0.00000 -0.00000 -0.00000 2.02319 - A9 2.07308 -0.00000 0.00000 0.00000 0.00000 2.07308 - A10 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 - A11 2.12342 -0.00000 0.00000 -0.00000 -0.00000 2.12342 - A12 2.03762 -0.00000 0.00000 -0.00000 -0.00000 2.03762 - A13 2.50237 -0.00000 0.00000 0.00192 0.00192 2.50430 - D1 -2.10847 0.00000 0.00000 0.00001 0.00001 -2.10846 - D2 1.03316 0.00000 0.00000 0.00002 0.00002 1.03318 - D3 -0.00040 0.00000 0.00000 0.00001 0.00001 -0.00039 - D4 3.14123 0.00000 0.00000 0.00002 0.00002 3.14125 - D5 2.10765 -0.00000 0.00000 0.00001 0.00001 2.10766 - D6 -1.03391 0.00000 0.00000 0.00002 0.00002 -1.03389 - D7 -1.65192 0.00000 0.00000 0.07450 0.07450 -1.57742 - D8 2.51778 0.00000 0.00000 0.07449 0.07449 2.59228 - D9 0.49033 0.00000 0.00000 0.07450 0.07450 0.56482 - D10 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 - D11 -3.14155 0.00000 0.00000 0.00001 0.00001 -3.14155 - D12 3.14158 -0.00000 0.00000 -0.00001 -0.00001 3.14157 - D13 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 - Item Value Threshold Converged? - Maximum Force 0.000003 0.000015 YES - RMS Force 0.000001 0.000010 YES - Maximum Displacement 0.097170 0.000060 NO - RMS Displacement 0.038449 0.000040 NO - Predicted change in Energy=-2.751401D-07 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:07:31 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.354816 -0.711193 -0.333032 - 2 6 0 -0.202903 -0.713357 1.059895 - 3 6 0 -1.489479 -0.593891 1.372435 - 4 1 0 0.894187 -1.641671 -0.542573 - 5 1 0 -0.433625 -0.598076 -1.080842 - 6 1 0 1.073866 0.104531 -0.467876 - 7 1 0 0.523763 -0.822833 1.863373 - 8 1 0 1.561639 5.438295 -2.020778 - 9 1 0 -2.252784 -0.482275 0.607772 - 10 1 0 -1.828185 -0.603052 2.402293 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500434 0.000000 - 3 C 2.514717 1.329373 0.000000 - 4 H 1.095726 2.152504 3.232176 0.000000 - 5 H 1.092545 2.156219 2.670845 1.772543 0.000000 - 6 H 1.095728 2.152478 3.231915 1.757010 1.772544 - 7 H 2.205720 1.088855 2.084845 2.568323 3.104112 - 8 H 6.490078 7.102604 7.563761 7.263367 6.426689 - 9 H 2.781564 2.111830 1.086186 3.545549 2.484788 - 10 H 3.501313 2.110863 1.084165 4.142737 3.751940 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568528 0.000000 - 8 H 5.576601 7.440803 0.000000 - 9 H 3.545132 3.066224 7.517463 0.000000 - 10 H 4.142516 2.422891 8.219023 1.848019 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 2.50D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.669953 -0.909198 0.196535 - 2 6 0 0.421032 -0.095723 -0.435376 - 3 6 0 1.167541 0.807601 0.192287 - 4 1 0 -0.463464 -1.981584 0.107274 - 5 1 0 -0.785473 -0.671086 1.256541 - 6 1 0 -1.630503 -0.733016 -0.300379 - 7 1 0 0.597435 -0.277085 -1.494430 - 8 1 0 -6.202666 2.458580 -0.213682 - 9 1 0 1.030640 1.024740 1.247707 - 10 1 0 1.942318 1.363372 -0.323709 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.0683803 6.1940106 4.9264854 - Leave Link 202 at Sat Jun 26 11:07:31 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.5442497848 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:07:31 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:07:31 2021, MaxMem= 3355443200 cpu: 1.2 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:07:31 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.999959 -0.008054 -0.001668 -0.003814 Ang= -1.04 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462757935608 - Leave Link 401 at Sat Jun 26 11:07:31 2021, MaxMem= 3355443200 cpu: 2.7 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.445850138985 - DIIS: error= 1.72D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.445850138985 IErMin= 1 ErrMin= 1.72D-03 - ErrMax= 1.72D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.20D-04 BMatP= 7.20D-04 - IDIUse=3 WtCom= 9.83D-01 WtEn= 1.72D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - GapD= 0.618 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=1.46D-04 MaxDP=1.63D-03 OVMax= 9.66D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446209180187 Delta-E= -0.000359041202 Rises=F Damp=F - DIIS: error= 2.52D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446209180187 IErMin= 2 ErrMin= 2.52D-04 - ErrMax= 2.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.09D-06 BMatP= 7.20D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.52D-03 - Coeff-Com: -0.846D-01 0.108D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.844D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.227 Goal= None Shift= 0.000 - RMSDP=2.57D-05 MaxDP=2.47D-04 DE=-3.59D-04 OVMax= 1.78D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -118.446214913272 Delta-E= -0.000005733085 Rises=F Damp=F - DIIS: error= 3.56D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446214913272 IErMin= 3 ErrMin= 3.56D-05 - ErrMax= 3.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 7.09D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.337D-02 0.347D-02 0.100D+01 - Coeff: -0.337D-02 0.347D-02 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.227 Goal= None Shift= 0.000 - RMSDP=3.27D-06 MaxDP=3.38D-05 DE=-5.73D-06 OVMax= 1.95D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 4 Pass 1 IDiag 1: - E= -118.446205481782 Delta-E= 0.000009431490 Rises=F Damp=F - DIIS: error= 9.76D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446205481782 IErMin= 1 ErrMin= 9.76D-06 - ErrMax= 9.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-08 BMatP= 4.12D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=3.27D-06 MaxDP=3.38D-05 DE= 9.43D-06 OVMax= 8.77D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446205478322 Delta-E= 0.000000003461 Rises=F Damp=F - DIIS: error= 1.52D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -118.446205481782 IErMin= 1 ErrMin= 9.76D-06 - ErrMax= 1.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-08 BMatP= 4.12D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.550D+00 0.450D+00 - Coeff: 0.550D+00 0.450D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=9.82D-07 MaxDP=2.65D-05 DE= 3.46D-09 OVMax= 6.62D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446205492766 Delta-E= -0.000000014444 Rises=F Damp=F - DIIS: error= 5.41D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446205492766 IErMin= 3 ErrMin= 5.41D-06 - ErrMax= 5.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-09 BMatP= 4.12D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.240D+00 0.253D+00 0.507D+00 - Coeff: 0.240D+00 0.253D+00 0.507D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=2.50D-07 MaxDP=5.30D-06 DE=-1.44D-08 OVMax= 1.99D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446205493654 Delta-E= -0.000000000889 Rises=F Damp=F - DIIS: error= 1.28D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446205493654 IErMin= 4 ErrMin= 1.28D-06 - ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-10 BMatP= 3.63D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.449D-01 0.630D-01 0.245D+00 0.647D+00 - Coeff: 0.449D-01 0.630D-01 0.245D+00 0.647D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=6.92D-08 MaxDP=1.81D-06 DE=-8.89D-10 OVMax= 4.21D-06 - - Cycle 8 Pass 1 IDiag 1: - E= -118.446205493718 Delta-E= -0.000000000064 Rises=F Damp=F - DIIS: error= 1.79D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446205493718 IErMin= 5 ErrMin= 1.79D-07 - ErrMax= 1.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-11 BMatP= 2.49D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.117D-01-0.687D-02 0.304D-01 0.228D+00 0.760D+00 - Coeff: -0.117D-01-0.687D-02 0.304D-01 0.228D+00 0.760D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=1.88D-08 MaxDP=2.55D-07 DE=-6.38D-11 OVMax= 6.24D-07 - - Cycle 9 Pass 1 IDiag 1: - E= -118.446205493721 Delta-E= -0.000000000003 Rises=F Damp=F - DIIS: error= 2.89D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.446205493721 IErMin= 6 ErrMin= 2.89D-08 - ErrMax= 2.89D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-13 BMatP= 1.25D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.527D-02-0.421D-02 0.327D-02 0.566D-01 0.254D+00 0.696D+00 - Coeff: -0.527D-02-0.421D-02 0.327D-02 0.566D-01 0.254D+00 0.696D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=2.97D-09 MaxDP=6.44D-08 DE=-3.44D-12 OVMax= 9.69D-08 - - SCF Done: E(UB3LYP) = -118.446205494 A.U. after 9 cycles - NFock= 9 Conv=0.30D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178488146876D+02 PE=-4.189097961986D+02 EE= 1.100705262325D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:07:36 2021, MaxMem= 3355443200 cpu: 43.3 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:07:36 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:07:37 2021, MaxMem= 3355443200 cpu: 3.5 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:07:37 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:07:38 2021, MaxMem= 3355443200 cpu: 13.2 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.03073856D-01-1.05108095D-01-2.74011168D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000000424 0.000000558 0.000002706 - 2 6 -0.000000801 0.000000248 -0.000001307 - 3 6 0.000002074 -0.000000134 -0.000000542 - 4 1 0.000000858 -0.000000521 0.000000076 - 5 1 -0.000000477 -0.000000038 -0.000000273 - 6 1 0.000000983 -0.000001197 -0.000001930 - 7 1 0.000000711 0.000000344 0.000001098 - 8 1 0.000000196 0.000000755 -0.000000195 - 9 1 -0.000002103 -0.000000175 -0.000000939 - 10 1 -0.000001016 0.000000161 0.000001306 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000002706 RMS 0.000001046 - Leave Link 716 at Sat Jun 26 11:07:38 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000002035 RMS 0.000000767 - Search for a saddle point. - Step number 56 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 47 48 49 50 51 - 52 53 54 55 56 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00013 0.00000 0.00001 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14291 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34114 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 0.98759 0.08198 0.08184 0.08175 -0.06707 - D1 D2 D3 D4 D5 - 1 -0.00319 -0.00318 -0.00306 -0.00305 -0.00293 - RFO step: Lambda0=1.939058477D-08 Lambda=-7.43508461D-07. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.116 - Iteration 1 RMS(Cart)= 0.01353407 RMS(Int)= 0.00005885 - Iteration 2 RMS(Cart)= 0.00011259 RMS(Int)= 0.00000001 - Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 3.69D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83541 0.00000 0.00000 0.00000 0.00000 2.83541 - R2 2.07062 0.00000 0.00000 0.00001 0.00001 2.07063 - R3 2.06461 0.00000 0.00000 0.00001 0.00001 2.06462 - R4 2.07063 0.00000 0.00000 0.00000 0.00000 2.07063 - R5 2.51215 0.00000 0.00000 0.00000 0.00000 2.51215 - R6 2.05764 0.00000 0.00000 0.00001 0.00001 2.05765 - R7 2.05259 0.00000 0.00000 0.00001 0.00001 2.05260 - R8 2.04878 0.00000 0.00000 0.00001 0.00001 2.04878 - R9 10.53825 0.00000 0.00000 0.04973 0.04973 10.58798 - A1 1.93829 0.00000 0.00000 0.00000 0.00000 1.93829 - A2 1.94693 -0.00000 0.00000 0.00000 0.00000 1.94693 - A3 1.93825 0.00000 0.00000 0.00000 0.00000 1.93826 - A4 1.88837 0.00000 0.00000 -0.00000 -0.00000 1.88837 - A5 1.86045 -0.00000 0.00000 -0.00000 -0.00000 1.86045 - A6 1.88837 0.00000 0.00000 0.00000 0.00000 1.88837 - A7 2.18691 0.00000 0.00000 0.00000 0.00000 2.18691 - A8 2.02319 -0.00000 0.00000 -0.00000 -0.00000 2.02319 - A9 2.07308 -0.00000 0.00000 -0.00000 -0.00000 2.07308 - A10 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 - A11 2.12342 -0.00000 0.00000 -0.00000 -0.00000 2.12342 - A12 2.03762 -0.00000 0.00000 -0.00000 -0.00000 2.03761 - A13 2.50430 0.00000 0.00000 -0.00355 -0.00355 2.50075 - D1 -2.10846 0.00000 0.00000 0.00008 0.00008 -2.10838 - D2 1.03318 0.00000 0.00000 0.00008 0.00008 1.03325 - D3 -0.00039 0.00000 0.00000 0.00008 0.00008 -0.00031 - D4 3.14125 0.00000 0.00000 0.00007 0.00007 3.14133 - D5 2.10766 0.00000 0.00000 0.00008 0.00008 2.10774 - D6 -1.03389 0.00000 0.00000 0.00008 0.00008 -1.03381 - D7 -1.57742 0.00000 0.00000 0.02200 0.02200 -1.55542 - D8 2.59228 0.00000 0.00000 0.02200 0.02200 2.61428 - D9 0.56482 0.00000 0.00000 0.02200 0.02200 0.58683 - D10 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 - D11 -3.14155 -0.00000 0.00000 -0.00001 -0.00001 -3.14155 - D12 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 - D13 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 - Item Value Threshold Converged? - Maximum Force 0.000002 0.000015 YES - RMS Force 0.000001 0.000010 YES - Maximum Displacement 0.036897 0.000060 NO - RMS Displacement 0.013558 0.000040 NO - Predicted change in Energy=-8.177936D-08 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:07:38 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.355315 -0.722226 -0.334183 - 2 6 0 -0.201978 -0.712153 1.058880 - 3 6 0 -1.488079 -0.586330 1.370881 - 4 1 0 0.891656 -1.655968 -0.536885 - 5 1 0 -0.432995 -0.612216 -1.082599 - 6 1 0 1.076922 0.090165 -0.475355 - 7 1 0 0.524595 -0.817836 1.862956 - 8 1 0 1.553630 5.457821 -2.009527 - 9 1 0 -2.251278 -0.478100 0.605618 - 10 1 0 -1.826493 -0.586678 2.400881 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500434 0.000000 - 3 C 2.514719 1.329373 0.000000 - 4 H 1.095729 2.152507 3.232156 0.000000 - 5 H 1.092549 2.156221 2.670849 1.772547 0.000000 - 6 H 1.095730 2.152481 3.231944 1.757011 1.772550 - 7 H 2.205723 1.088859 2.084848 2.568352 3.104119 - 8 H 6.514270 7.110967 7.563789 7.294715 6.453775 - 9 H 2.781573 2.111838 1.086191 3.545521 2.484797 - 10 H 3.501319 2.110867 1.084170 4.142726 3.751949 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568507 0.000000 - 8 H 5.602916 7.445730 0.000000 - 9 H 3.545186 3.066233 7.520070 0.000000 - 10 H 4.142544 2.422893 8.210535 1.848026 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 7.92D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.659671 -0.920678 0.194926 - 2 6 0 0.419803 -0.091390 -0.436199 - 3 6 0 1.158394 0.816691 0.193965 - 4 1 0 -0.441434 -1.990147 0.098851 - 5 1 0 -0.774061 -0.689865 1.256671 - 6 1 0 -1.623926 -0.752555 -0.297592 - 7 1 0 0.594386 -0.264724 -1.496902 - 8 1 0 -6.214023 2.459205 -0.206675 - 9 1 0 1.022900 1.026270 1.251097 - 10 1 0 1.925005 1.384074 -0.321602 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.8926768 6.2216177 4.9202651 - Leave Link 202 at Sat Jun 26 11:07:38 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.5406891483 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:07:38 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:07:39 2021, MaxMem= 3355443200 cpu: 1.2 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:07:39 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.999995 -0.001860 -0.000335 -0.002628 Ang= -0.37 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462757679005 - Leave Link 401 at Sat Jun 26 11:07:39 2021, MaxMem= 3355443200 cpu: 2.6 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446182589133 - DIIS: error= 5.32D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446182589133 IErMin= 1 ErrMin= 5.32D-04 - ErrMax= 5.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.70D-05 BMatP= 6.70D-05 - IDIUse=3 WtCom= 9.95D-01 WtEn= 5.32D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=4.51D-05 MaxDP=5.02D-04 OVMax= 2.38D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446215465901 Delta-E= -0.000032876768 Rises=F Damp=F - DIIS: error= 6.82D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446215465901 IErMin= 2 ErrMin= 6.82D-05 - ErrMax= 6.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.28D-07 BMatP= 6.70D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.825D-01 0.108D+01 - Coeff: -0.825D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.227 Goal= None Shift= 0.000 - RMSDP=7.26D-06 MaxDP=7.95D-05 DE=-3.29D-05 OVMax= 4.28D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446205595587 Delta-E= 0.000009870314 Rises=F Damp=F - DIIS: error= 1.04D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446205595587 IErMin= 1 ErrMin= 1.04D-05 - ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-08 BMatP= 1.19D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=7.26D-06 MaxDP=7.95D-05 DE= 9.87D-06 OVMax= 4.72D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446205600654 Delta-E= -0.000000005067 Rises=F Damp=F - DIIS: error= 4.48D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446205600654 IErMin= 2 ErrMin= 4.48D-06 - ErrMax= 4.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-09 BMatP= 1.19D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.339D+00 0.661D+00 - Coeff: 0.339D+00 0.661D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=3.92D-07 MaxDP=5.85D-06 DE=-5.07D-09 OVMax= 2.68D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446205601298 Delta-E= -0.000000000644 Rises=F Damp=F - DIIS: error= 4.23D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446205601298 IErMin= 3 ErrMin= 4.23D-06 - ErrMax= 4.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-09 BMatP= 4.26D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.905D-01 0.410D+00 0.500D+00 - Coeff: 0.905D-01 0.410D+00 0.500D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=1.85D-07 MaxDP=3.41D-06 DE=-6.44D-10 OVMax= 1.56D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446205601829 Delta-E= -0.000000000531 Rises=F Damp=F - DIIS: error= 9.51D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446205601829 IErMin= 4 ErrMin= 9.51D-07 - ErrMax= 9.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-10 BMatP= 2.15D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.285D-01 0.432D-01 0.223D+00 0.763D+00 - Coeff: -0.285D-01 0.432D-01 0.223D+00 0.763D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=5.23D-08 MaxDP=7.47D-07 DE=-5.31D-10 OVMax= 3.24D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446205601867 Delta-E= -0.000000000037 Rises=F Damp=F - DIIS: error= 1.02D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446205601867 IErMin= 5 ErrMin= 1.02D-07 - ErrMax= 1.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-12 BMatP= 1.31D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.131D-01 0.349D-02 0.672D-01 0.288D+00 0.654D+00 - Coeff: -0.131D-01 0.349D-02 0.672D-01 0.288D+00 0.654D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=9.57D-09 MaxDP=1.76D-07 DE=-3.73D-11 OVMax= 3.35D-07 - - SCF Done: E(UB3LYP) = -118.446205602 A.U. after 7 cycles - NFock= 7 Conv=0.96D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178487849562D+02 PE=-4.189026611586D+02 EE= 1.100669814523D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:07:43 2021, MaxMem= 3355443200 cpu: 33.4 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:07:43 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:07:43 2021, MaxMem= 3355443200 cpu: 3.8 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:07:43 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:07:45 2021, MaxMem= 3355443200 cpu: 12.8 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.01970953D-01-1.06110540D-01-2.76340403D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000000340 0.000000650 0.000000999 - 2 6 0.000000909 -0.000000088 0.000000305 - 3 6 -0.000000549 0.000000202 0.000000019 - 4 1 0.000000387 0.000000814 0.000000524 - 5 1 0.000000988 0.000000113 0.000001402 - 6 1 -0.000000392 -0.000002248 -0.000001732 - 7 1 -0.000001160 0.000000393 -0.000000961 - 8 1 0.000000196 0.000000874 -0.000000231 - 9 1 0.000000054 -0.000000775 0.000001323 - 10 1 -0.000000093 0.000000066 -0.000001648 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000002248 RMS 0.000000883 - Leave Link 716 at Sat Jun 26 11:07:45 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000002559 RMS 0.000000903 - Search for a saddle point. - Step number 57 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 49 50 51 52 53 - 54 55 56 57 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00013 -0.00000 0.00002 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14291 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34114 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 -0.97086 -0.13708 -0.13695 -0.13684 -0.03329 - D2 D1 D4 D3 D6 - 1 0.00290 0.00288 0.00278 0.00275 0.00263 - Eigenvalue 2 is -1.41D-06 should be greater than 0.000000 Eigenvector: - R9 A13 D7 D8 D9 - 1 -0.99922 0.02724 0.01659 0.01657 0.01653 - D5 D1 D3 D6 D2 - 1 -0.00085 -0.00083 -0.00081 -0.00073 -0.00071 - RFO step: Lambda0=5.579414383D-08 Lambda=-1.80212341D-06. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.023 - Iteration 1 RMS(Cart)= 0.00765856 RMS(Int)= 0.00000170 - Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 3.87D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83541 -0.00000 0.00000 0.00000 0.00000 2.83541 - R2 2.07063 -0.00000 0.00000 0.00000 0.00000 2.07063 - R3 2.06462 -0.00000 0.00000 0.00000 0.00000 2.06462 - R4 2.07063 -0.00000 0.00000 0.00000 0.00000 2.07063 - R5 2.51215 0.00000 0.00000 0.00000 0.00000 2.51215 - R6 2.05765 -0.00000 0.00000 0.00000 0.00000 2.05765 - R7 2.05260 -0.00000 0.00000 0.00000 0.00000 2.05261 - R8 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04879 - R9 10.58798 0.00000 0.00000 0.04996 0.04996 10.63794 - A1 1.93829 -0.00000 0.00000 -0.00000 -0.00000 1.93829 - A2 1.94693 -0.00000 0.00000 0.00000 0.00000 1.94693 - A3 1.93826 0.00000 0.00000 0.00000 0.00000 1.93826 - A4 1.88837 0.00000 0.00000 -0.00000 -0.00000 1.88837 - A5 1.86045 -0.00000 0.00000 -0.00000 -0.00000 1.86045 - A6 1.88837 0.00000 0.00000 -0.00000 -0.00000 1.88837 - A7 2.18691 0.00000 0.00000 0.00000 0.00000 2.18691 - A8 2.02319 -0.00000 0.00000 -0.00000 -0.00000 2.02319 - A9 2.07308 -0.00000 0.00000 -0.00000 -0.00000 2.07308 - A10 2.12215 0.00000 0.00000 0.00000 0.00000 2.12216 - A11 2.12342 -0.00000 0.00000 -0.00000 -0.00000 2.12342 - A12 2.03761 -0.00000 0.00000 -0.00000 -0.00000 2.03761 - A13 2.50075 0.00000 0.00000 -0.00188 -0.00188 2.49888 - D1 -2.10838 0.00000 0.00000 0.00005 0.00005 -2.10833 - D2 1.03325 0.00000 0.00000 0.00004 0.00004 1.03329 - D3 -0.00031 0.00000 0.00000 0.00005 0.00005 -0.00026 - D4 3.14133 0.00000 0.00000 0.00004 0.00004 3.14137 - D5 2.10774 0.00000 0.00000 0.00005 0.00005 2.10779 - D6 -1.03381 0.00000 0.00000 0.00004 0.00004 -1.03377 - D7 -1.55542 0.00000 0.00000 -0.00078 -0.00078 -1.55620 - D8 2.61428 0.00000 0.00000 -0.00078 -0.00078 2.61350 - D9 0.58683 0.00000 0.00000 -0.00078 -0.00078 0.58605 - D10 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 - D11 -3.14155 -0.00000 0.00000 -0.00001 -0.00001 -3.14156 - D12 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 - D13 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 - Item Value Threshold Converged? - Maximum Force 0.000003 0.000015 YES - RMS Force 0.000001 0.000010 YES - Maximum Displacement 0.038651 0.000060 NO - RMS Displacement 0.007658 0.000040 NO - Predicted change in Energy=-4.222441D-08 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:07:45 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.355176 -0.725396 -0.333116 - 2 6 0 -0.202548 -0.714884 1.059771 - 3 6 0 -1.488540 -0.587047 1.371404 - 4 1 0 0.890000 -1.659973 -0.535983 - 5 1 0 -0.432705 -0.613780 -1.081747 - 6 1 0 1.078205 0.085821 -0.473764 - 7 1 0 0.523591 -0.822049 1.864044 - 8 1 0 1.556717 5.478274 -2.017176 - 9 1 0 -2.251316 -0.477289 0.605936 - 10 1 0 -1.827284 -0.587198 2.401297 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500434 0.000000 - 3 C 2.514721 1.329374 0.000000 - 4 H 1.095730 2.152507 3.232143 0.000000 - 5 H 1.092549 2.156222 2.670852 1.772548 0.000000 - 6 H 1.095731 2.152484 3.231962 1.757011 1.772550 - 7 H 2.205724 1.088860 2.084848 2.568366 3.104120 - 8 H 6.539517 7.135673 7.585788 7.320725 6.476569 - 9 H 2.781578 2.111840 1.086192 3.545502 2.484804 - 10 H 3.501320 2.110868 1.084171 4.142715 3.751953 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568496 0.000000 - 8 H 5.629356 7.471632 0.000000 - 9 H 3.545216 3.066236 7.539931 0.000000 - 10 H 4.142560 2.422892 8.231908 1.848027 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 5.07D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.654923 -0.924175 0.194973 - 2 6 0 0.421467 -0.090779 -0.436007 - 3 6 0 1.155197 0.821472 0.193814 - 4 1 0 -0.431674 -1.992758 0.100563 - 5 1 0 -0.771597 -0.692491 1.256280 - 6 1 0 -1.619370 -0.761127 -0.298874 - 7 1 0 0.598042 -0.264680 -1.496288 - 8 1 0 -6.243196 2.448465 -0.207259 - 9 1 0 1.017553 1.031794 1.250522 - 10 1 0 1.919796 1.391682 -0.321623 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.8372767 6.2095454 4.9041304 - Leave Link 202 at Sat Jun 26 11:07:45 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.5344240689 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:07:45 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:07:45 2021, MaxMem= 3355443200 cpu: 1.2 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:07:45 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.999998 0.000180 0.000064 -0.001857 Ang= 0.21 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462758245152 - Leave Link 401 at Sat Jun 26 11:07:46 2021, MaxMem= 3355443200 cpu: 2.7 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446214413006 - DIIS: error= 1.32D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446214413006 IErMin= 1 ErrMin= 1.32D-04 - ErrMax= 1.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-06 BMatP= 4.09D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=1.11D-05 MaxDP=1.37D-04 OVMax= 5.49D-04 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446216323223 Delta-E= -0.000001910217 Rises=F Damp=F - DIIS: error= 1.93D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446216323223 IErMin= 2 ErrMin= 1.93D-05 - ErrMax= 1.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-08 BMatP= 4.09D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.801D-01 0.108D+01 - Coeff: -0.801D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.227 Goal= None Shift= 0.000 - RMSDP=1.61D-06 MaxDP=1.67D-05 DE=-1.91D-06 OVMax= 8.96D-05 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446205646520 Delta-E= 0.000010676703 Rises=F Damp=F - DIIS: error= 2.98D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446205646520 IErMin= 1 ErrMin= 2.98D-06 - ErrMax= 2.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-09 BMatP= 2.47D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.226 Goal= None Shift= 0.000 - RMSDP=1.61D-06 MaxDP=1.67D-05 DE= 1.07D-05 OVMax= 1.45D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446205647599 Delta-E= -0.000000001080 Rises=F Damp=F - DIIS: error= 1.47D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446205647599 IErMin= 2 ErrMin= 1.47D-06 - ErrMax= 1.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-10 BMatP= 2.47D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.140D+00 0.860D+00 - Coeff: 0.140D+00 0.860D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=1.56D-07 MaxDP=2.51D-06 DE=-1.08D-09 OVMax= 1.15D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446205647533 Delta-E= 0.000000000066 Rises=F Damp=F - DIIS: error= 2.25D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -118.446205647599 IErMin= 2 ErrMin= 1.47D-06 - ErrMax= 2.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-10 BMatP= 3.33D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.207D-01 0.590D+00 0.430D+00 - Coeff: -0.207D-01 0.590D+00 0.430D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=8.60D-08 MaxDP=1.67D-06 DE= 6.57D-11 OVMax= 7.25D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446205647694 Delta-E= -0.000000000160 Rises=F Damp=F - DIIS: error= 1.76D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446205647694 IErMin= 4 ErrMin= 1.76D-07 - ErrMax= 1.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.32D-12 BMatP= 3.33D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.171D-01 0.183D+00 0.166D+00 0.668D+00 - Coeff: -0.171D-01 0.183D+00 0.166D+00 0.668D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=1.34D-08 MaxDP=2.42D-07 DE=-1.60D-10 OVMax= 6.84D-07 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446205647696 Delta-E= -0.000000000002 Rises=F Damp=F - DIIS: error= 5.58D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446205647696 IErMin= 5 ErrMin= 5.58D-08 - ErrMax= 5.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.92D-13 BMatP= 7.32D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.553D-02 0.410D-01 0.415D-01 0.287D+00 0.636D+00 - Coeff: -0.553D-02 0.410D-01 0.415D-01 0.287D+00 0.636D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=3.43D-09 MaxDP=8.21D-08 DE=-2.02D-12 OVMax= 1.52D-07 - - SCF Done: E(UB3LYP) = -118.446205648 A.U. after 7 cycles - NFock= 7 Conv=0.34D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178487769428D+02 PE=-4.188901260243D+02 EE= 1.100607193649D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:07:49 2021, MaxMem= 3355443200 cpu: 33.0 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:07:49 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:07:50 2021, MaxMem= 3355443200 cpu: 3.6 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:07:50 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:07:51 2021, MaxMem= 3355443200 cpu: 12.8 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.01444417D-01-1.06617149D-01-2.76096188D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000000423 0.000000640 0.000000463 - 2 6 0.000001373 -0.000000314 0.000000669 - 3 6 -0.000001074 0.000000295 0.000000203 - 4 1 0.000000301 0.000001148 0.000000579 - 5 1 0.000001287 0.000000191 0.000001863 - 6 1 -0.000000709 -0.000002482 -0.000001457 - 7 1 -0.000001568 0.000000400 -0.000001441 - 8 1 0.000000193 0.000000956 -0.000000255 - 9 1 0.000000512 -0.000000888 0.000001734 - 10 1 0.000000109 0.000000053 -0.000002359 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000002482 RMS 0.000001089 - Leave Link 716 at Sat Jun 26 11:07:51 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000002654 RMS 0.000001074 - Search for a saddle point. - Step number 58 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 50 51 52 53 54 - 55 56 57 58 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00013 -0.00000 0.00002 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14291 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34114 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 -0.97451 -0.12642 -0.12629 -0.12619 -0.04911 - D2 D1 D4 D3 D6 - 1 0.00297 0.00296 0.00284 0.00283 0.00270 - Eigenvalue 2 is -3.02D-06 should be greater than 0.000000 Eigenvector: - R9 D7 D8 D9 A13 - 1 -0.95798 0.16535 0.16535 0.16533 -0.01601 - D3 D5 D1 D4 D6 - 1 -0.00024 -0.00023 -0.00022 -0.00017 -0.00016 - RFO step: Lambda0=5.923420173D-08 Lambda=-3.24752310D-06. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.014 - Iteration 1 RMS(Cart)= 0.00990637 RMS(Int)= 0.00000705 - Iteration 2 RMS(Cart)= 0.00002338 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.07D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83541 -0.00000 0.00000 -0.00000 -0.00000 2.83541 - R2 2.07063 -0.00000 0.00000 -0.00000 -0.00000 2.07063 - R3 2.06462 -0.00000 0.00000 -0.00000 -0.00000 2.06462 - R4 2.07063 -0.00000 0.00000 -0.00000 -0.00000 2.07063 - R5 2.51215 0.00000 0.00000 -0.00000 -0.00000 2.51215 - R6 2.05765 -0.00000 0.00000 -0.00000 -0.00000 2.05765 - R7 2.05261 -0.00000 0.00000 -0.00000 -0.00000 2.05260 - R8 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04878 - R9 10.63794 0.00000 0.00000 0.04998 0.04998 10.68792 - A1 1.93829 -0.00000 0.00000 -0.00000 -0.00000 1.93829 - A2 1.94693 -0.00000 0.00000 0.00000 0.00000 1.94693 - A3 1.93826 0.00000 0.00000 0.00000 0.00000 1.93826 - A4 1.88837 0.00000 0.00000 0.00000 0.00000 1.88837 - A5 1.86045 -0.00000 0.00000 -0.00000 -0.00000 1.86044 - A6 1.88837 -0.00000 0.00000 -0.00000 -0.00000 1.88837 - A7 2.18691 0.00000 0.00000 0.00000 0.00000 2.18691 - A8 2.02319 0.00000 0.00000 0.00000 0.00000 2.02319 - A9 2.07308 -0.00000 0.00000 -0.00000 -0.00000 2.07308 - A10 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 - A11 2.12342 0.00000 0.00000 -0.00000 -0.00000 2.12342 - A12 2.03761 -0.00000 0.00000 -0.00000 -0.00000 2.03761 - A13 2.49888 0.00000 0.00000 0.00052 0.00052 2.49940 - D1 -2.10833 0.00000 0.00000 0.00002 0.00002 -2.10832 - D2 1.03329 0.00000 0.00000 0.00001 0.00001 1.03331 - D3 -0.00026 0.00000 0.00000 0.00002 0.00002 -0.00025 - D4 3.14137 0.00000 0.00000 0.00001 0.00001 3.14138 - D5 2.10779 0.00000 0.00000 0.00002 0.00002 2.10781 - D6 -1.03377 0.00000 0.00000 0.00001 0.00001 -1.03375 - D7 -1.55620 0.00000 0.00000 -0.00860 -0.00860 -1.56480 - D8 2.61350 0.00000 0.00000 -0.00860 -0.00860 2.60490 - D9 0.58605 0.00000 0.00000 -0.00860 -0.00860 0.57745 - D10 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00001 - D11 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 - D12 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 - D13 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 - Item Value Threshold Converged? - Maximum Force 0.000003 0.000015 YES - RMS Force 0.000001 0.000010 YES - Maximum Displacement 0.040747 0.000060 NO - RMS Displacement 0.009917 0.000040 NO - Predicted change in Energy=-4.752555D-08 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:07:51 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.354418 -0.725388 -0.331354 - 2 6 0 -0.203749 -0.718729 1.061380 - 3 6 0 -1.489834 -0.591700 1.372959 - 4 1 0 0.889249 -1.659428 -0.536657 - 5 1 0 -0.433218 -0.611635 -1.079921 - 6 1 0 1.077541 0.086172 -0.469511 - 7 1 0 0.522128 -0.828170 1.865581 - 8 1 0 1.566025 5.499836 -2.032110 - 9 1 0 -2.252361 -0.479774 0.607559 - 10 1 0 -1.828904 -0.594706 2.402739 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500434 0.000000 - 3 C 2.514721 1.329373 0.000000 - 4 H 1.095730 2.152506 3.232138 0.000000 - 5 H 1.092549 2.156222 2.670853 1.772547 0.000000 - 6 H 1.095730 2.152486 3.231969 1.757009 1.772548 - 7 H 2.205723 1.088859 2.084847 2.568368 3.104119 - 8 H 6.566124 7.167450 7.618371 7.345030 6.500286 - 9 H 2.781579 2.111839 1.086191 3.545494 2.484805 - 10 H 3.501319 2.110866 1.084170 4.142709 3.751952 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568494 0.000000 - 8 H 5.655801 7.505024 0.000000 - 9 H 3.545225 3.066234 7.569918 0.000000 - 10 H 4.142564 2.422891 8.266612 1.848025 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 5.05D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.652492 -0.924434 0.195485 - 2 6 0 0.423818 -0.091055 -0.435657 - 3 6 0 1.155039 0.823893 0.193167 - 4 1 0 -0.427478 -1.992921 0.104233 - 5 1 0 -0.771465 -0.690198 1.255976 - 6 1 0 -1.616269 -0.764098 -0.300550 - 7 1 0 0.602596 -0.267408 -1.495163 - 8 1 0 -6.280457 2.433573 -0.209213 - 9 1 0 1.015146 1.036715 1.249078 - 10 1 0 1.919737 1.393915 -0.322329 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.8329283 6.1790974 4.8836314 - Leave Link 202 at Sat Jun 26 11:07:51 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.5268706656 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:07:51 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:07:52 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:07:52 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.999999 0.000642 0.000088 -0.001465 Ang= 0.18 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462759375605 - Leave Link 401 at Sat Jun 26 11:07:52 2021, MaxMem= 3355443200 cpu: 2.8 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446212711514 - DIIS: error= 1.72D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446212711514 IErMin= 1 ErrMin= 1.72D-04 - ErrMax= 1.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.56D-06 BMatP= 7.56D-06 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.72D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=1.50D-05 MaxDP=1.63D-04 OVMax= 1.02D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446216482413 Delta-E= -0.000003770899 Rises=F Damp=F - DIIS: error= 2.59D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446216482413 IErMin= 2 ErrMin= 2.59D-05 - ErrMax= 2.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.50D-08 BMatP= 7.56D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.849D-01 0.108D+01 - Coeff: -0.849D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.227 Goal= None Shift= 0.000 - RMSDP=2.66D-06 MaxDP=2.51D-05 DE=-3.77D-06 OVMax= 1.88D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446205688033 Delta-E= 0.000010794380 Rises=F Damp=F - DIIS: error= 3.63D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446205688033 IErMin= 1 ErrMin= 3.63D-06 - ErrMax= 3.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-09 BMatP= 3.05D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.226 Goal= None Shift= 0.000 - RMSDP=2.66D-06 MaxDP=2.51D-05 DE= 1.08D-05 OVMax= 2.06D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446205689472 Delta-E= -0.000000001439 Rises=F Damp=F - DIIS: error= 1.38D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446205689472 IErMin= 2 ErrMin= 1.38D-06 - ErrMax= 1.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-10 BMatP= 3.05D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.161D+00 0.839D+00 - Coeff: 0.161D+00 0.839D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.226 Goal= None Shift= 0.000 - RMSDP=1.54D-07 MaxDP=3.19D-06 DE=-1.44D-09 OVMax= 9.86D-06 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446205689474 Delta-E= -0.000000000002 Rises=F Damp=F - DIIS: error= 1.98D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446205689474 IErMin= 2 ErrMin= 1.38D-06 - ErrMax= 1.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-10 BMatP= 4.14D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.430D-02 0.511D+00 0.493D+00 - Coeff: -0.430D-02 0.511D+00 0.493D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=8.60D-08 MaxDP=1.89D-06 DE=-2.42D-12 OVMax= 7.22D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446205689583 Delta-E= -0.000000000109 Rises=F Damp=F - DIIS: error= 4.84D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446205689583 IErMin= 4 ErrMin= 4.84D-07 - ErrMax= 4.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-11 BMatP= 4.14D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.207D-01 0.173D+00 0.273D+00 0.574D+00 - Coeff: -0.207D-01 0.173D+00 0.273D+00 0.574D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=2.36D-08 MaxDP=4.97D-07 DE=-1.09D-10 OVMax= 1.61D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446205689593 Delta-E= -0.000000000010 Rises=F Damp=F - DIIS: error= 5.46D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446205689593 IErMin= 5 ErrMin= 5.46D-08 - ErrMax= 5.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-12 BMatP= 3.45D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.826D-02 0.460D-01 0.945D-01 0.254D+00 0.613D+00 - Coeff: -0.826D-02 0.460D-01 0.945D-01 0.254D+00 0.613D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.225 Goal= None Shift= 0.000 - RMSDP=5.08D-09 MaxDP=1.37D-07 DE=-9.69D-12 OVMax= 1.90D-07 - - SCF Done: E(UB3LYP) = -118.446205690 A.U. after 7 cycles - NFock= 7 Conv=0.51D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178487833361D+02 PE=-4.188750154475D+02 EE= 1.100531557562D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:07:56 2021, MaxMem= 3355443200 cpu: 34.5 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:07:56 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:07:56 2021, MaxMem= 3355443200 cpu: 3.6 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:07:56 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:07:58 2021, MaxMem= 3355443200 cpu: 13.2 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.01229284D-01-1.06843416D-01-2.75205578D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000000463 0.000000616 0.000000612 - 2 6 0.000001201 -0.000000374 0.000000271 - 3 6 -0.000000627 0.000000250 0.000000162 - 4 1 0.000000407 0.000000891 0.000000473 - 5 1 0.000000933 0.000000218 0.000001593 - 6 1 -0.000000445 -0.000002233 -0.000001232 - 7 1 -0.000001166 0.000000354 -0.000001031 - 8 1 0.000000185 0.000000983 -0.000000266 - 9 1 0.000000054 -0.000000765 0.000001189 - 10 1 -0.000000079 0.000000060 -0.000001771 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000002233 RMS 0.000000880 - Leave Link 716 at Sat Jun 26 11:07:58 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000002326 RMS 0.000000896 - Search for a saddle point. - Step number 59 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 51 52 53 54 55 - 56 58 59 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00012 -0.00000 0.00001 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14290 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34114 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 -0.98120 -0.11135 -0.11122 -0.11113 0.00864 - D1 D2 D3 D4 D5 - 1 0.00309 0.00308 0.00296 0.00295 0.00284 - Eigenvalue 2 is -8.21D-07 should be greater than 0.000000 Eigenvector: - R9 D9 D8 D7 A13 - 1 -0.93735 0.19643 0.19643 0.19642 -0.07505 - D6 D2 D5 D1 D4 - 1 0.00034 0.00033 0.00033 0.00033 0.00031 - RFO step: Lambda0=4.431633795D-08 Lambda=-1.48873905D-06. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.035 - Iteration 1 RMS(Cart)= 0.01146459 RMS(Int)= 0.00000770 - Iteration 2 RMS(Cart)= 0.00003138 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.28D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83541 -0.00000 0.00000 -0.00000 -0.00000 2.83541 - R2 2.07063 -0.00000 0.00000 -0.00000 -0.00000 2.07063 - R3 2.06462 -0.00000 0.00000 -0.00000 -0.00000 2.06462 - R4 2.07063 -0.00000 0.00000 -0.00000 -0.00000 2.07063 - R5 2.51215 0.00000 0.00000 -0.00000 -0.00000 2.51215 - R6 2.05765 -0.00000 0.00000 -0.00000 -0.00000 2.05764 - R7 2.05260 -0.00000 0.00000 -0.00000 -0.00000 2.05260 - R8 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 - R9 10.68792 0.00000 0.00000 0.04987 0.04987 10.73779 - A1 1.93829 -0.00000 0.00000 -0.00000 -0.00000 1.93829 - A2 1.94693 -0.00000 0.00000 0.00000 0.00000 1.94693 - A3 1.93826 0.00000 0.00000 0.00000 0.00000 1.93826 - A4 1.88837 0.00000 0.00000 0.00000 0.00000 1.88837 - A5 1.86044 -0.00000 0.00000 -0.00000 -0.00000 1.86044 - A6 1.88837 -0.00000 0.00000 -0.00000 -0.00000 1.88837 - A7 2.18691 0.00000 0.00000 -0.00000 -0.00000 2.18691 - A8 2.02319 0.00000 0.00000 0.00000 0.00000 2.02319 - A9 2.07308 -0.00000 0.00000 0.00000 0.00000 2.07308 - A10 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 - A11 2.12342 0.00000 0.00000 -0.00000 -0.00000 2.12342 - A12 2.03761 -0.00000 0.00000 -0.00000 -0.00000 2.03761 - A13 2.49940 0.00000 0.00000 0.00317 0.00317 2.50256 - D1 -2.10832 0.00000 0.00000 -0.00001 -0.00001 -2.10833 - D2 1.03331 0.00000 0.00000 -0.00001 -0.00001 1.03330 - D3 -0.00025 0.00000 0.00000 -0.00001 -0.00001 -0.00025 - D4 3.14138 0.00000 0.00000 -0.00001 -0.00001 3.14137 - D5 2.10781 0.00000 0.00000 -0.00001 -0.00001 2.10780 - D6 -1.03375 0.00000 0.00000 -0.00001 -0.00001 -1.03376 - D7 -1.56480 0.00000 0.00000 -0.01002 -0.01002 -1.57483 - D8 2.60490 0.00000 0.00000 -0.01002 -0.01002 2.59488 - D9 0.57745 0.00000 0.00000 -0.01002 -0.01002 0.56743 - D10 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 - D11 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 - D12 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 - D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - Item Value Threshold Converged? - Maximum Force 0.000002 0.000015 YES - RMS Force 0.000001 0.000010 YES - Maximum Displacement 0.042826 0.000060 NO - RMS Displacement 0.011478 0.000040 NO - Predicted change in Energy=-5.261506D-08 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:07:58 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.353033 -0.724247 -0.329549 - 2 6 0 -0.205190 -0.722433 1.063177 - 3 6 0 -1.491491 -0.598380 1.375063 - 4 1 0 0.889399 -1.656826 -0.537467 - 5 1 0 -0.434761 -0.609670 -1.077821 - 6 1 0 1.074832 0.088881 -0.465388 - 7 1 0 0.520835 -0.832964 1.867093 - 8 1 0 1.579403 5.522499 -2.049213 - 9 1 0 -2.254172 -0.485533 0.609955 - 10 1 0 -1.830591 -0.604848 2.404816 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500434 0.000000 - 3 C 2.514720 1.329373 0.000000 - 4 H 1.095729 2.152505 3.232139 0.000000 - 5 H 1.092547 2.156221 2.670852 1.772546 0.000000 - 6 H 1.095730 2.152487 3.231966 1.757008 1.772546 - 7 H 2.205722 1.088858 2.084846 2.568364 3.104117 - 8 H 6.594169 7.202147 7.656450 7.369138 6.527170 - 9 H 2.781577 2.111838 1.086189 3.545496 2.484805 - 10 H 3.501317 2.110865 1.084168 4.142708 3.751950 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568497 0.000000 - 8 H 5.682191 7.539889 0.000000 - 9 H 3.545220 3.066231 7.606834 0.000000 - 10 H 4.142562 2.422889 8.307275 1.848022 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 4.61D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.650899 -0.923524 0.195961 - 2 6 0 0.425866 -0.090992 -0.435520 - 3 6 0 1.156590 0.824843 0.192590 - 4 1 0 -0.425795 -1.992130 0.106351 - 5 1 0 -0.770673 -0.687830 1.256038 - 6 1 0 -1.614308 -0.763893 -0.301015 - 7 1 0 0.605448 -0.268805 -1.494644 - 8 1 0 -6.321577 2.417398 -0.209902 - 9 1 0 1.015896 1.039121 1.248098 - 10 1 0 1.921663 1.394171 -0.323115 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.8504746 6.1399264 4.8612487 - Leave Link 202 at Sat Jun 26 11:07:58 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.5186562253 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:07:58 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:07:58 2021, MaxMem= 3355443200 cpu: 1.2 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:07:58 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 0.999999 0.000440 -0.000053 -0.001260 Ang= 0.15 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462760663671 - Leave Link 401 at Sat Jun 26 11:07:59 2021, MaxMem= 3355443200 cpu: 2.6 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446211333853 - DIIS: error= 2.20D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446211333853 IErMin= 1 ErrMin= 2.20D-04 - ErrMax= 2.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-05 BMatP= 1.08D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.20D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=1.83D-05 MaxDP=2.18D-04 OVMax= 8.22D-04 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446216551177 Delta-E= -0.000005217325 Rises=F Damp=F - DIIS: error= 2.47D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446216551177 IErMin= 2 ErrMin= 2.47D-05 - ErrMax= 2.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.87D-08 BMatP= 1.08D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.814D-01 0.108D+01 - Coeff: -0.814D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.227 Goal= None Shift= 0.000 - RMSDP=2.79D-06 MaxDP=3.19D-05 DE=-5.22D-06 OVMax= 1.46D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446205737095 Delta-E= 0.000010814083 Rises=F Damp=F - DIIS: error= 3.98D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446205737095 IErMin= 1 ErrMin= 3.98D-06 - ErrMax= 3.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-09 BMatP= 4.24D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.226 Goal= None Shift= 0.000 - RMSDP=2.79D-06 MaxDP=3.19D-05 DE= 1.08D-05 OVMax= 2.39D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446205738446 Delta-E= -0.000000001352 Rises=F Damp=F - DIIS: error= 4.10D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446205738446 IErMin= 1 ErrMin= 3.98D-06 - ErrMax= 4.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-09 BMatP= 4.24D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.396D+00 0.604D+00 - Coeff: 0.396D+00 0.604D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.226 Goal= None Shift= 0.000 - RMSDP=2.66D-07 MaxDP=5.62D-06 DE=-1.35D-09 OVMax= 2.10D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446205738767 Delta-E= -0.000000000320 Rises=F Damp=F - DIIS: error= 3.12D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446205738767 IErMin= 3 ErrMin= 3.12D-06 - ErrMax= 3.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-09 BMatP= 2.29D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.424D-01 0.399D+00 0.559D+00 - Coeff: 0.424D-01 0.399D+00 0.559D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.226 Goal= None Shift= 0.000 - RMSDP=1.30D-07 MaxDP=2.19D-06 DE=-3.20D-10 OVMax= 1.05D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446205739039 Delta-E= -0.000000000272 Rises=F Damp=F - DIIS: error= 3.63D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446205739039 IErMin= 4 ErrMin= 3.63D-07 - ErrMax= 3.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-11 BMatP= 1.07D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.200D-01 0.105D+00 0.238D+00 0.677D+00 - Coeff: -0.200D-01 0.105D+00 0.238D+00 0.677D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.226 Goal= None Shift= 0.000 - RMSDP=2.74D-08 MaxDP=6.24D-07 DE=-2.72D-10 OVMax= 1.36D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446205739049 Delta-E= -0.000000000009 Rises=F Damp=F - DIIS: error= 7.03D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446205739049 IErMin= 5 ErrMin= 7.03D-08 - ErrMax= 7.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-12 BMatP= 3.82D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.106D-01 0.280D-01 0.835D-01 0.317D+00 0.583D+00 - Coeff: -0.106D-01 0.280D-01 0.835D-01 0.317D+00 0.583D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.226 Goal= None Shift= 0.000 - RMSDP=6.79D-09 MaxDP=1.67D-07 DE=-9.41D-12 OVMax= 2.25D-07 - - SCF Done: E(UB3LYP) = -118.446205739 A.U. after 7 cycles - NFock= 7 Conv=0.68D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178487942418D+02 PE=-4.188585838117D+02 EE= 1.100449276056D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:08:02 2021, MaxMem= 3355443200 cpu: 32.8 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:08:02 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:08:03 2021, MaxMem= 3355443200 cpu: 3.6 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:08:03 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:08:04 2021, MaxMem= 3355443200 cpu: 12.3 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.01202308D-01-1.06887446D-01-2.74485005D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000000526 0.000000633 0.000001079 - 2 6 0.000000730 -0.000000294 -0.000000424 - 3 6 0.000000199 0.000000143 0.000000006 - 4 1 0.000000607 0.000000387 0.000000317 - 5 1 0.000000375 0.000000233 0.000001062 - 6 1 0.000000007 -0.000001835 -0.000001082 - 7 1 -0.000000493 0.000000304 -0.000000317 - 8 1 0.000000178 0.000000985 -0.000000271 - 9 1 -0.000000682 -0.000000610 0.000000347 - 10 1 -0.000000395 0.000000054 -0.000000716 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000001835 RMS 0.000000641 - Leave Link 716 at Sat Jun 26 11:08:04 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000002048 RMS 0.000000692 - Search for a saddle point. - Step number 60 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 51 52 53 54 55 - 56 57 58 59 60 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00012 0.00000 0.00001 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14290 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34114 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 0.98034 0.11149 0.11136 0.11127 -0.04086 - D1 D2 D3 D4 D5 - 1 -0.00310 -0.00308 -0.00297 -0.00296 -0.00284 - RFO step: Lambda0=3.320894594D-08 Lambda=-9.51142372D-07. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.058 - Iteration 1 RMS(Cart)= 0.01095610 RMS(Int)= 0.00000638 - Iteration 2 RMS(Cart)= 0.00002310 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.32D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83541 -0.00000 0.00000 -0.00000 -0.00000 2.83541 - R2 2.07063 -0.00000 0.00000 -0.00000 -0.00000 2.07063 - R3 2.06462 -0.00000 0.00000 -0.00000 -0.00000 2.06461 - R4 2.07063 -0.00000 0.00000 -0.00000 -0.00000 2.07063 - R5 2.51215 0.00000 0.00000 -0.00000 -0.00000 2.51215 - R6 2.05764 -0.00000 0.00000 -0.00000 -0.00000 2.05764 - R7 2.05260 0.00000 0.00000 -0.00000 -0.00000 2.05260 - R8 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 - R9 10.73779 0.00000 0.00000 0.04984 0.04984 10.78763 - A1 1.93829 -0.00000 0.00000 -0.00000 -0.00000 1.93829 - A2 1.94693 -0.00000 0.00000 -0.00000 -0.00000 1.94693 - A3 1.93826 0.00000 0.00000 0.00000 0.00000 1.93826 - A4 1.88837 0.00000 0.00000 0.00000 0.00000 1.88837 - A5 1.86044 -0.00000 0.00000 -0.00000 -0.00000 1.86044 - A6 1.88837 0.00000 0.00000 -0.00000 -0.00000 1.88837 - A7 2.18691 0.00000 0.00000 -0.00000 -0.00000 2.18691 - A8 2.02319 0.00000 0.00000 0.00000 0.00000 2.02319 - A9 2.07308 -0.00000 0.00000 0.00000 0.00000 2.07308 - A10 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 - A11 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 - A12 2.03761 -0.00000 0.00000 -0.00000 -0.00000 2.03761 - A13 2.50256 0.00000 0.00000 0.00372 0.00372 2.50629 - D1 -2.10833 0.00000 0.00000 0.00000 0.00000 -2.10832 - D2 1.03330 0.00000 0.00000 0.00000 0.00000 1.03330 - D3 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 - D4 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 - D5 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 - D6 -1.03376 0.00000 0.00000 0.00000 0.00000 -1.03376 - D7 -1.57483 0.00000 0.00000 -0.00768 -0.00768 -1.58250 - D8 2.59488 0.00000 0.00000 -0.00768 -0.00768 2.58720 - D9 0.56743 0.00000 0.00000 -0.00768 -0.00768 0.55975 - D10 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 - D11 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 - D12 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 - D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - Item Value Threshold Converged? - Maximum Force 0.000002 0.000015 YES - RMS Force 0.000001 0.000010 YES - Maximum Displacement 0.043174 0.000060 NO - RMS Displacement 0.010966 0.000040 NO - Predicted change in Energy=-5.365598D-08 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:08:04 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.351531 -0.723744 -0.328003 - 2 6 0 -0.206516 -0.725592 1.064793 - 3 6 0 -1.493018 -0.604635 1.377068 - 4 1 0 0.889693 -1.654886 -0.537709 - 5 1 0 -0.436582 -0.609326 -1.075964 - 6 1 0 1.071721 0.091044 -0.462432 - 7 1 0 0.519828 -0.836185 1.868413 - 8 1 0 1.592626 5.545346 -2.064614 - 9 1 0 -2.256016 -0.491872 0.612265 - 10 1 0 -1.831972 -0.613668 2.406849 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500434 0.000000 - 3 C 2.514720 1.329373 0.000000 - 4 H 1.095729 2.152505 3.232137 0.000000 - 5 H 1.092547 2.156221 2.670851 1.772546 0.000000 - 6 H 1.095730 2.152487 3.231968 1.757007 1.772545 - 7 H 2.205722 1.088857 2.084846 2.568365 3.104116 - 8 H 6.622509 7.235659 7.693415 7.393842 6.555540 - 9 H 2.781577 2.111838 1.086189 3.545494 2.484804 - 10 H 3.501317 2.110865 1.084168 4.142707 3.751949 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568497 0.000000 - 8 H 5.708567 7.572551 0.000000 - 9 H 3.545222 3.066230 7.643672 0.000000 - 10 H 4.142563 2.422889 8.345975 1.848021 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 4.39D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.648885 -0.923215 0.196223 - 2 6 0 0.427452 -0.090371 -0.435574 - 3 6 0 1.157929 0.825848 0.192264 - 4 1 0 -0.423383 -1.991749 0.106751 - 5 1 0 -0.768574 -0.687393 1.256281 - 6 1 0 -1.612439 -0.764040 -0.300617 - 7 1 0 0.606924 -0.268287 -1.494699 - 8 1 0 -6.361531 2.402271 -0.209292 - 9 1 0 1.017331 1.040242 1.247761 - 10 1 0 1.922696 1.395386 -0.323662 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.8604798 6.1031614 4.8396088 - Leave Link 202 at Sat Jun 26 11:08:04 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.5106162662 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:08:04 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:08:05 2021, MaxMem= 3355443200 cpu: 1.4 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:08:05 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.999999 0.000129 -0.000144 -0.001279 Ang= 0.15 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462761501647 - Leave Link 401 at Sat Jun 26 11:08:05 2021, MaxMem= 3355443200 cpu: 2.7 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446212827042 - DIIS: error= 1.88D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446212827042 IErMin= 1 ErrMin= 1.88D-04 - ErrMax= 1.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.06D-06 BMatP= 8.06D-06 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.88D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=1.60D-05 MaxDP=2.09D-04 OVMax= 6.97D-04 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446216650564 Delta-E= -0.000003823523 Rises=F Damp=F - DIIS: error= 2.10D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446216650564 IErMin= 2 ErrMin= 2.10D-05 - ErrMax= 2.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.10D-08 BMatP= 8.06D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.796D-01 0.108D+01 - Coeff: -0.796D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.227 Goal= None Shift= 0.000 - RMSDP=2.22D-06 MaxDP=2.56D-05 DE=-3.82D-06 OVMax= 1.19D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446205793119 Delta-E= 0.000010857446 Rises=F Damp=F - DIIS: error= 3.04D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446205793119 IErMin= 1 ErrMin= 3.04D-06 - ErrMax= 3.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-09 BMatP= 3.96D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.226 Goal= None Shift= 0.000 - RMSDP=2.22D-06 MaxDP=2.56D-05 DE= 1.09D-05 OVMax= 2.48D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446205794161 Delta-E= -0.000000001043 Rises=F Damp=F - DIIS: error= 4.58D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446205794161 IErMin= 1 ErrMin= 3.04D-06 - ErrMax= 4.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-09 BMatP= 3.96D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.433D+00 0.567D+00 - Coeff: 0.433D+00 0.567D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.226 Goal= None Shift= 0.000 - RMSDP=2.70D-07 MaxDP=5.85D-06 DE=-1.04D-09 OVMax= 2.21D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446205794594 Delta-E= -0.000000000433 Rises=F Damp=F - DIIS: error= 2.99D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446205794594 IErMin= 3 ErrMin= 2.99D-06 - ErrMax= 2.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.79D-10 BMatP= 2.67D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.330D-01 0.372D+00 0.595D+00 - Coeff: 0.330D-01 0.372D+00 0.595D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.226 Goal= None Shift= 0.000 - RMSDP=1.26D-07 MaxDP=1.99D-06 DE=-4.33D-10 OVMax= 9.97D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446205794845 Delta-E= -0.000000000251 Rises=F Damp=F - DIIS: error= 3.19D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446205794845 IErMin= 4 ErrMin= 3.19D-07 - ErrMax= 3.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-11 BMatP= 9.79D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.192D-01 0.107D+00 0.250D+00 0.662D+00 - Coeff: -0.192D-01 0.107D+00 0.250D+00 0.662D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.226 Goal= None Shift= 0.000 - RMSDP=2.51D-08 MaxDP=5.92D-07 DE=-2.51D-10 OVMax= 1.12D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446205794854 Delta-E= -0.000000000009 Rises=F Damp=F - DIIS: error= 7.16D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446205794854 IErMin= 5 ErrMin= 7.16D-08 - ErrMax= 7.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-12 BMatP= 3.15D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.980D-02 0.277D-01 0.828D-01 0.306D+00 0.593D+00 - Coeff: -0.980D-02 0.277D-01 0.828D-01 0.306D+00 0.593D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.226 Goal= None Shift= 0.000 - RMSDP=6.34D-09 MaxDP=1.54D-07 DE=-8.78D-12 OVMax= 2.11D-07 - - SCF Done: E(UB3LYP) = -118.446205795 A.U. after 7 cycles - NFock= 7 Conv=0.63D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178487973076D+02 PE=-4.188424954646D+02 EE= 1.100368760959D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:08:09 2021, MaxMem= 3355443200 cpu: 33.1 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:08:09 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:08:09 2021, MaxMem= 3355443200 cpu: 3.6 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:08:09 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:08:11 2021, MaxMem= 3355443200 cpu: 12.8 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.01160584D-01-1.06934512D-01-2.74129865D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000000564 0.000000555 0.000001150 - 2 6 0.000000608 -0.000000235 -0.000000594 - 3 6 0.000000356 0.000000108 -0.000000038 - 4 1 0.000000643 0.000000262 0.000000272 - 5 1 0.000000227 0.000000235 0.000000892 - 6 1 0.000000141 -0.000001744 -0.000000952 - 7 1 -0.000000313 0.000000289 -0.000000124 - 8 1 0.000000180 0.000001062 -0.000000303 - 9 1 -0.000000820 -0.000000570 0.000000126 - 10 1 -0.000000458 0.000000038 -0.000000430 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000001744 RMS 0.000000610 - Leave Link 716 at Sat Jun 26 11:08:11 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000001972 RMS 0.000000654 - Search for a saddle point. - Step number 61 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 52 53 54 55 56 - 57 58 59 61 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00013 -0.00000 0.00001 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14290 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34114 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 0.98002 0.11283 0.11269 0.11260 -0.03746 - D1 D2 D3 D4 D5 - 1 -0.00304 -0.00303 -0.00291 -0.00291 -0.00278 - Eigenvalue 2 is -6.85D-07 should be greater than 0.000000 Eigenvector: - R9 D7 D8 D9 A13 - 1 -0.95828 0.15652 0.15652 0.15651 -0.09063 - D2 D1 D6 D5 D4 - 1 0.00013 0.00012 0.00012 0.00011 0.00011 - RFO step: Lambda0=3.036489756D-08 Lambda=-1.54879261D-06. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.039 - Iteration 1 RMS(Cart)= 0.01103718 RMS(Int)= 0.00000683 - Iteration 2 RMS(Cart)= 0.00002353 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.33D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83541 -0.00000 0.00000 -0.00000 -0.00000 2.83541 - R2 2.07063 0.00000 0.00000 -0.00000 -0.00000 2.07063 - R3 2.06461 -0.00000 0.00000 -0.00000 -0.00000 2.06461 - R4 2.07063 -0.00000 0.00000 -0.00000 -0.00000 2.07063 - R5 2.51215 0.00000 0.00000 -0.00000 -0.00000 2.51215 - R6 2.05764 -0.00000 0.00000 -0.00000 -0.00000 2.05764 - R7 2.05260 0.00000 0.00000 -0.00000 -0.00000 2.05260 - R8 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 - R9 10.78763 0.00000 0.00000 0.04983 0.04983 10.83746 - A1 1.93829 -0.00000 0.00000 -0.00000 -0.00000 1.93829 - A2 1.94693 -0.00000 0.00000 0.00000 0.00000 1.94693 - A3 1.93826 0.00000 0.00000 0.00000 0.00000 1.93827 - A4 1.88837 0.00000 0.00000 0.00000 0.00000 1.88837 - A5 1.86044 -0.00000 0.00000 -0.00000 -0.00000 1.86044 - A6 1.88837 0.00000 0.00000 -0.00000 -0.00000 1.88837 - A7 2.18691 0.00000 0.00000 -0.00000 -0.00000 2.18691 - A8 2.02319 0.00000 0.00000 0.00000 0.00000 2.02319 - A9 2.07308 -0.00000 0.00000 0.00000 0.00000 2.07308 - A10 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 - A11 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 - A12 2.03761 -0.00000 0.00000 -0.00000 -0.00000 2.03761 - A13 2.50629 0.00000 0.00000 0.00393 0.00393 2.51021 - D1 -2.10832 0.00000 0.00000 0.00000 0.00000 -2.10832 - D2 1.03330 0.00000 0.00000 0.00000 0.00000 1.03330 - D3 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 - D4 3.14137 0.00000 0.00000 0.00000 0.00000 3.14138 - D5 2.10780 0.00000 0.00000 0.00000 0.00000 2.10781 - D6 -1.03376 0.00000 0.00000 0.00000 0.00000 -1.03376 - D7 -1.58250 0.00000 0.00000 -0.00764 -0.00764 -1.59015 - D8 2.58720 0.00000 0.00000 -0.00764 -0.00764 2.57956 - D9 0.55975 0.00000 0.00000 -0.00764 -0.00764 0.55211 - D10 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 - D11 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 - D12 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 - D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - Item Value Threshold Converged? - Maximum Force 0.000002 0.000015 YES - RMS Force 0.000001 0.000010 YES - Maximum Displacement 0.043262 0.000060 NO - RMS Displacement 0.011046 0.000040 NO - Predicted change in Energy=-5.970042D-08 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:08:11 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.349968 -0.723200 -0.326473 - 2 6 0 -0.207848 -0.728691 1.066406 - 3 6 0 -1.494551 -0.611006 1.379098 - 4 1 0 0.890060 -1.652832 -0.537912 - 5 1 0 -0.438506 -0.609122 -1.074105 - 6 1 0 1.068416 0.093342 -0.459575 - 7 1 0 0.518858 -0.839169 1.869714 - 8 1 0 1.606128 5.568239 -2.080020 - 9 1 0 -2.257911 -0.498504 0.614617 - 10 1 0 -1.833319 -0.622578 2.408915 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500434 0.000000 - 3 C 2.514720 1.329373 0.000000 - 4 H 1.095728 2.152504 3.232136 0.000000 - 5 H 1.092547 2.156221 2.670850 1.772546 0.000000 - 6 H 1.095729 2.152488 3.231969 1.757006 1.772544 - 7 H 2.205722 1.088857 2.084845 2.568365 3.104116 - 8 H 6.650945 7.269239 7.730640 7.418539 6.584237 - 9 H 2.781577 2.111838 1.086189 3.545492 2.484804 - 10 H 3.501316 2.110864 1.084168 4.142705 3.751948 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568497 0.000000 - 8 H 5.734935 7.605093 0.000000 - 9 H 3.545224 3.066230 7.680966 0.000000 - 10 H 4.142564 2.422888 8.384900 1.848020 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 4.26D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.646972 -0.922811 0.196466 - 2 6 0 0.428970 -0.089703 -0.435659 - 3 6 0 1.159435 0.826672 0.191963 - 4 1 0 -0.421248 -1.991290 0.106903 - 5 1 0 -0.766378 -0.687035 1.256566 - 6 1 0 -1.610721 -0.763853 -0.300064 - 7 1 0 0.608145 -0.267557 -1.494845 - 8 1 0 -6.401427 2.387374 -0.208500 - 9 1 0 1.019125 1.041013 1.247509 - 10 1 0 1.923904 1.396398 -0.324195 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.8723192 6.0660715 4.8180005 - Leave Link 202 at Sat Jun 26 11:08:11 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.5026136150 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:08:11 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:08:11 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:08:11 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999999 0.000092 -0.000159 -0.001231 Ang= 0.14 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462762273699 - Leave Link 401 at Sat Jun 26 11:08:12 2021, MaxMem= 3355443200 cpu: 2.6 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446212612616 - DIIS: error= 1.92D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446212612616 IErMin= 1 ErrMin= 1.92D-04 - ErrMax= 1.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.67D-06 BMatP= 8.67D-06 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.92D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=1.66D-05 MaxDP=2.20D-04 OVMax= 7.35D-04 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446216708594 Delta-E= -0.000004095977 Rises=F Damp=F - DIIS: error= 2.29D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446216708594 IErMin= 2 ErrMin= 2.29D-05 - ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-08 BMatP= 8.67D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.794D-01 0.108D+01 - Coeff: -0.794D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.227 Goal= None Shift= 0.000 - RMSDP=2.28D-06 MaxDP=2.71D-05 DE=-4.10D-06 OVMax= 1.25D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446205854671 Delta-E= 0.000010853923 Rises=F Damp=F - DIIS: error= 3.19D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446205854671 IErMin= 1 ErrMin= 3.19D-06 - ErrMax= 3.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-09 BMatP= 4.12D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.227 Goal= None Shift= 0.000 - RMSDP=2.28D-06 MaxDP=2.71D-05 DE= 1.09D-05 OVMax= 2.59D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446205855706 Delta-E= -0.000000001035 Rises=F Damp=F - DIIS: error= 4.84D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446205855706 IErMin= 1 ErrMin= 3.19D-06 - ErrMax= 4.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-09 BMatP= 4.12D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.445D+00 0.555D+00 - Coeff: 0.445D+00 0.555D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.226 Goal= None Shift= 0.000 - RMSDP=2.80D-07 MaxDP=6.03D-06 DE=-1.03D-09 OVMax= 2.29D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446205856211 Delta-E= -0.000000000505 Rises=F Damp=F - DIIS: error= 3.00D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446205856211 IErMin= 3 ErrMin= 3.00D-06 - ErrMax= 3.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.90D-10 BMatP= 2.96D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.345D-01 0.361D+00 0.604D+00 - Coeff: 0.345D-01 0.361D+00 0.604D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.226 Goal= None Shift= 0.000 - RMSDP=1.28D-07 MaxDP=2.03D-06 DE=-5.05D-10 OVMax= 1.00D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446205856464 Delta-E= -0.000000000254 Rises=F Damp=F - DIIS: error= 3.20D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446205856464 IErMin= 4 ErrMin= 3.20D-07 - ErrMax= 3.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-11 BMatP= 9.90D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.195D-01 0.103D+00 0.252D+00 0.665D+00 - Coeff: -0.195D-01 0.103D+00 0.252D+00 0.665D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.226 Goal= None Shift= 0.000 - RMSDP=2.55D-08 MaxDP=6.02D-07 DE=-2.54D-10 OVMax= 1.12D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446205856473 Delta-E= -0.000000000009 Rises=F Damp=F - DIIS: error= 7.33D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446205856473 IErMin= 5 ErrMin= 7.33D-08 - ErrMax= 7.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-12 BMatP= 3.22D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.100D-01 0.262D-01 0.828D-01 0.308D+00 0.593D+00 - Coeff: -0.100D-01 0.262D-01 0.828D-01 0.308D+00 0.593D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.226 Goal= None Shift= 0.000 - RMSDP=6.50D-09 MaxDP=1.58D-07 DE=-9.04D-12 OVMax= 2.19D-07 - - SCF Done: E(UB3LYP) = -118.446205856 A.U. after 7 cycles - NFock= 7 Conv=0.65D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178487997596D+02 PE=-4.188264814848D+02 EE= 1.100288622537D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:08:15 2021, MaxMem= 3355443200 cpu: 33.4 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:08:15 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:08:16 2021, MaxMem= 3355443200 cpu: 3.6 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:08:16 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:08:17 2021, MaxMem= 3355443200 cpu: 13.2 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.01139573D-01-1.06961021D-01-2.73816565D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000000576 0.000000506 0.000001209 - 2 6 0.000000514 -0.000000199 -0.000000736 - 3 6 0.000000491 0.000000084 -0.000000068 - 4 1 0.000000674 0.000000161 0.000000236 - 5 1 0.000000108 0.000000231 0.000000765 - 6 1 0.000000231 -0.000001671 -0.000000859 - 7 1 -0.000000169 0.000000280 0.000000033 - 8 1 0.000000183 0.000001118 -0.000000321 - 9 1 -0.000000943 -0.000000541 -0.000000057 - 10 1 -0.000000514 0.000000031 -0.000000202 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000001671 RMS 0.000000603 - Leave Link 716 at Sat Jun 26 11:08:17 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000001934 RMS 0.000000636 - Search for a saddle point. - Step number 62 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 52 53 54 55 56 - 57 58 59 60 62 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00013 -0.00000 0.00001 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14290 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34114 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 0.98090 0.11050 0.11037 0.11028 -0.03490 - D1 D2 D3 D4 D5 - 1 -0.00302 -0.00302 -0.00289 -0.00289 -0.00276 - Eigenvalue 2 is -1.37D-06 should be greater than 0.000000 Eigenvector: - R9 D7 D8 D9 A13 - 1 -0.96247 0.14891 0.14890 0.14890 -0.08452 - D5 D3 D6 D1 D4 - 1 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 - RFO step: Lambda0=2.906820868D-08 Lambda=-2.07687783D-06. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.030 - Iteration 1 RMS(Cart)= 0.01086054 RMS(Int)= 0.00000630 - Iteration 2 RMS(Cart)= 0.00002175 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.31D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83541 -0.00000 0.00000 -0.00000 -0.00000 2.83541 - R2 2.07063 0.00000 0.00000 0.00000 0.00000 2.07063 - R3 2.06461 -0.00000 0.00000 -0.00000 -0.00000 2.06461 - R4 2.07063 0.00000 0.00000 0.00000 0.00000 2.07063 - R5 2.51215 0.00000 0.00000 -0.00000 -0.00000 2.51215 - R6 2.05764 -0.00000 0.00000 0.00000 0.00000 2.05764 - R7 2.05260 0.00000 0.00000 0.00000 0.00000 2.05260 - R8 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 - R9 10.83746 0.00000 0.00000 0.04984 0.04984 10.88730 - A1 1.93829 -0.00000 0.00000 -0.00000 -0.00000 1.93829 - A2 1.94693 -0.00000 0.00000 0.00000 0.00000 1.94693 - A3 1.93827 0.00000 0.00000 0.00000 0.00000 1.93827 - A4 1.88837 0.00000 0.00000 0.00000 0.00000 1.88837 - A5 1.86044 -0.00000 0.00000 -0.00000 -0.00000 1.86044 - A6 1.88837 0.00000 0.00000 -0.00000 -0.00000 1.88837 - A7 2.18691 0.00000 0.00000 -0.00000 -0.00000 2.18691 - A8 2.02319 0.00000 0.00000 0.00000 0.00000 2.02319 - A9 2.07308 -0.00000 0.00000 0.00000 0.00000 2.07308 - A10 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 - A11 2.12342 0.00000 0.00000 -0.00000 -0.00000 2.12342 - A12 2.03761 -0.00000 0.00000 -0.00000 -0.00000 2.03761 - A13 2.51021 0.00000 0.00000 0.00378 0.00378 2.51399 - D1 -2.10832 0.00000 0.00000 0.00001 0.00001 -2.10831 - D2 1.03330 0.00000 0.00000 0.00001 0.00001 1.03331 - D3 -0.00025 0.00000 0.00000 0.00001 0.00001 -0.00024 - D4 3.14138 0.00000 0.00000 0.00001 0.00001 3.14138 - D5 2.10781 0.00000 0.00000 0.00001 0.00001 2.10782 - D6 -1.03376 0.00000 0.00000 0.00001 0.00001 -1.03375 - D7 -1.59015 0.00000 0.00000 -0.00732 -0.00732 -1.59747 - D8 2.57956 0.00000 0.00000 -0.00732 -0.00732 2.57224 - D9 0.55211 0.00000 0.00000 -0.00732 -0.00732 0.54479 - D10 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 - D11 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 - D12 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 - D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - Item Value Threshold Converged? - Maximum Force 0.000002 0.000015 YES - RMS Force 0.000001 0.000010 YES - Maximum Displacement 0.043089 0.000060 NO - RMS Displacement 0.010869 0.000040 NO - Predicted change in Energy=-6.352278D-08 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:08:17 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.348428 -0.722795 -0.324973 - 2 6 0 -0.209149 -0.731731 1.067984 - 3 6 0 -1.496040 -0.617197 1.381076 - 4 1 0 0.890378 -1.650972 -0.538038 - 5 1 0 -0.440399 -0.609085 -1.072289 - 6 1 0 1.065189 0.095428 -0.456836 - 7 1 0 0.517912 -0.842052 1.870992 - 8 1 0 1.619346 5.591041 -2.095079 - 9 1 0 -2.259752 -0.504992 0.616903 - 10 1 0 -1.834616 -0.631166 2.410926 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500433 0.000000 - 3 C 2.514719 1.329373 0.000000 - 4 H 1.095728 2.152504 3.232133 0.000000 - 5 H 1.092547 2.156221 2.670850 1.772546 0.000000 - 6 H 1.095730 2.152488 3.231973 1.757005 1.772544 - 7 H 2.205722 1.088857 2.084845 2.568368 3.104116 - 8 H 6.679299 7.302452 7.767335 7.443287 6.612882 - 9 H 2.781577 2.111838 1.086189 3.545488 2.484804 - 10 H 3.501316 2.110864 1.084168 4.142703 3.751948 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568495 0.000000 - 8 H 5.761310 7.637248 0.000000 - 9 H 3.545230 3.066230 7.717763 0.000000 - 10 H 4.142567 2.422888 8.423170 1.848020 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 4.17D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.645027 -0.922491 0.196688 - 2 6 0 0.430447 -0.089018 -0.435751 - 3 6 0 1.160864 0.827522 0.191687 - 4 1 0 -0.419017 -1.990897 0.106967 - 5 1 0 -0.764134 -0.686829 1.256846 - 6 1 0 -1.608997 -0.763785 -0.299495 - 7 1 0 0.609300 -0.266735 -1.495014 - 8 1 0 -6.440700 2.372917 -0.207654 - 9 1 0 1.020864 1.041738 1.247299 - 10 1 0 1.924984 1.397512 -0.324696 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.8826848 6.0299266 4.7967079 - Leave Link 202 at Sat Jun 26 11:08:17 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.4947437946 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:08:17 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:08:18 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:08:18 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.999999 0.000072 -0.000159 -0.001211 Ang= 0.14 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462762875631 - Leave Link 401 at Sat Jun 26 11:08:18 2021, MaxMem= 3355443200 cpu: 2.8 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446213016458 - DIIS: error= 1.83D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446213016458 IErMin= 1 ErrMin= 1.83D-04 - ErrMax= 1.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.96D-06 BMatP= 7.96D-06 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.83D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=1.59D-05 MaxDP=2.12D-04 OVMax= 7.07D-04 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446216772857 Delta-E= -0.000003756400 Rises=F Damp=F - DIIS: error= 2.22D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446216772857 IErMin= 2 ErrMin= 2.22D-05 - ErrMax= 2.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-08 BMatP= 7.96D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.793D-01 0.108D+01 - Coeff: -0.793D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.227 Goal= None Shift= 0.000 - RMSDP=2.17D-06 MaxDP=2.61D-05 DE=-3.76D-06 OVMax= 1.20D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446205914401 Delta-E= 0.000010858457 Rises=F Damp=F - DIIS: error= 3.09D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446205914401 IErMin= 1 ErrMin= 3.09D-06 - ErrMax= 3.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-09 BMatP= 3.99D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.227 Goal= None Shift= 0.000 - RMSDP=2.17D-06 MaxDP=2.61D-05 DE= 1.09D-05 OVMax= 2.54D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446205915400 Delta-E= -0.000000001000 Rises=F Damp=F - DIIS: error= 4.75D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446205915400 IErMin= 1 ErrMin= 3.09D-06 - ErrMax= 4.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-09 BMatP= 3.99D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.443D+00 0.557D+00 - Coeff: 0.443D+00 0.557D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.227 Goal= None Shift= 0.000 - RMSDP=2.75D-07 MaxDP=5.95D-06 DE=-1.00D-09 OVMax= 2.25D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446205915881 Delta-E= -0.000000000481 Rises=F Damp=F - DIIS: error= 2.97D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446205915881 IErMin= 3 ErrMin= 2.97D-06 - ErrMax= 2.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.66D-10 BMatP= 2.84D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.313D-01 0.363D+00 0.606D+00 - Coeff: 0.313D-01 0.363D+00 0.606D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.227 Goal= None Shift= 0.000 - RMSDP=1.26D-07 MaxDP=2.00D-06 DE=-4.81D-10 OVMax= 9.89D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446205916129 Delta-E= -0.000000000248 Rises=F Damp=F - DIIS: error= 3.15D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446205916129 IErMin= 4 ErrMin= 3.15D-07 - ErrMax= 3.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-11 BMatP= 9.66D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.193D-01 0.106D+00 0.255D+00 0.658D+00 - Coeff: -0.193D-01 0.106D+00 0.255D+00 0.658D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.227 Goal= None Shift= 0.000 - RMSDP=2.50D-08 MaxDP=5.94D-07 DE=-2.48D-10 OVMax= 1.09D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446205916138 Delta-E= -0.000000000008 Rises=F Damp=F - DIIS: error= 7.18D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446205916138 IErMin= 5 ErrMin= 7.18D-08 - ErrMax= 7.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-12 BMatP= 3.12D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.976D-02 0.272D-01 0.832D-01 0.304D+00 0.595D+00 - Coeff: -0.976D-02 0.272D-01 0.832D-01 0.304D+00 0.595D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.227 Goal= None Shift= 0.000 - RMSDP=6.31D-09 MaxDP=1.53D-07 DE=-8.36D-12 OVMax= 2.13D-07 - - SCF Done: E(UB3LYP) = -118.446205916 A.U. after 7 cycles - NFock= 7 Conv=0.63D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178487996712D+02 PE=-4.188107332396D+02 EE= 1.100209838576D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:08:22 2021, MaxMem= 3355443200 cpu: 32.9 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:08:22 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:08:22 2021, MaxMem= 3355443200 cpu: 3.6 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:08:22 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:08:24 2021, MaxMem= 3355443200 cpu: 12.2 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.01114953D-01-1.06992150D-01-2.73541480D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000000457 0.000000540 0.000001139 - 2 6 0.000000501 -0.000000205 -0.000000714 - 3 6 0.000000456 0.000000086 -0.000000054 - 4 1 0.000000638 0.000000147 0.000000235 - 5 1 0.000000107 0.000000208 0.000000753 - 6 1 0.000000166 -0.000001573 -0.000000826 - 7 1 -0.000000177 0.000000277 0.000000030 - 8 1 0.000000170 0.000001027 -0.000000291 - 9 1 -0.000000901 -0.000000539 -0.000000056 - 10 1 -0.000000501 0.000000032 -0.000000215 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000001573 RMS 0.000000571 - Leave Link 716 at Sat Jun 26 11:08:24 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000001917 RMS 0.000000614 - Search for a saddle point. - Step number 63 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 53 54 55 56 57 - 58 59 60 63 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00013 -0.00000 0.00001 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14290 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34114 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 -0.98177 -0.10802 -0.10788 -0.10779 0.03389 - D1 D2 D3 D4 D5 - 1 0.00302 0.00302 0.00289 0.00289 0.00276 - Eigenvalue 2 is -3.33D-07 should be greater than 0.000000 Eigenvector: - R9 D7 D8 D9 A13 - 1 -0.95541 0.16297 0.16296 0.16296 -0.08672 - D2 R7 R8 R6 D1 - 1 0.00002 0.00001 0.00001 0.00001 0.00001 - RFO step: Lambda0=2.865466147D-08 Lambda=-1.28659014D-06. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.045 - Iteration 1 RMS(Cart)= 0.01092020 RMS(Int)= 0.00000643 - Iteration 2 RMS(Cart)= 0.00002280 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.29D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83541 -0.00000 0.00000 -0.00000 -0.00000 2.83541 - R2 2.07063 0.00000 0.00000 0.00000 0.00000 2.07063 - R3 2.06461 -0.00000 0.00000 0.00000 0.00000 2.06461 - R4 2.07063 -0.00000 0.00000 0.00000 0.00000 2.07063 - R5 2.51215 0.00000 0.00000 0.00000 0.00000 2.51215 - R6 2.05764 -0.00000 0.00000 0.00000 0.00000 2.05764 - R7 2.05260 0.00000 0.00000 0.00000 0.00000 2.05260 - R8 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 - R9 10.88730 0.00000 0.00000 0.04985 0.04985 10.93715 - A1 1.93829 -0.00000 0.00000 -0.00000 -0.00000 1.93829 - A2 1.94693 -0.00000 0.00000 0.00000 0.00000 1.94693 - A3 1.93827 0.00000 0.00000 0.00000 0.00000 1.93827 - A4 1.88837 0.00000 0.00000 0.00000 0.00000 1.88837 - A5 1.86044 -0.00000 0.00000 -0.00000 -0.00000 1.86044 - A6 1.88837 0.00000 0.00000 0.00000 0.00000 1.88837 - A7 2.18691 0.00000 0.00000 -0.00000 -0.00000 2.18691 - A8 2.02319 0.00000 0.00000 0.00000 0.00000 2.02319 - A9 2.07308 -0.00000 0.00000 0.00000 0.00000 2.07308 - A10 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 - A11 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 - A12 2.03761 -0.00000 0.00000 -0.00000 -0.00000 2.03761 - A13 2.51399 0.00000 0.00000 0.00361 0.00361 2.51760 - D1 -2.10831 0.00000 0.00000 0.00001 0.00001 -2.10830 - D2 1.03331 0.00000 0.00000 0.00001 0.00001 1.03332 - D3 -0.00024 0.00000 0.00000 0.00001 0.00001 -0.00023 - D4 3.14138 0.00000 0.00000 0.00001 0.00001 3.14139 - D5 2.10782 0.00000 0.00000 0.00001 0.00001 2.10783 - D6 -1.03375 0.00000 0.00000 0.00001 0.00001 -1.03374 - D7 -1.59747 0.00000 0.00000 -0.00781 -0.00781 -1.60527 - D8 2.57224 0.00000 0.00000 -0.00781 -0.00781 2.56443 - D9 0.54479 0.00000 0.00000 -0.00781 -0.00781 0.53698 - D10 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 - D11 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 - D12 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 - D13 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 - Item Value Threshold Converged? - Maximum Force 0.000002 0.000015 YES - RMS Force 0.000001 0.000010 YES - Maximum Displacement 0.042901 0.000060 NO - RMS Displacement 0.010929 0.000040 NO - Predicted change in Energy=-5.683970D-08 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:08:24 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.346904 -0.722263 -0.323420 - 2 6 0 -0.210468 -0.734864 1.069591 - 3 6 0 -1.497542 -0.623461 1.383058 - 4 1 0 0.890659 -1.648975 -0.538263 - 5 1 0 -0.442245 -0.608737 -1.070423 - 6 1 0 1.062031 0.097615 -0.453871 - 7 1 0 0.516917 -0.845216 1.872301 - 8 1 0 1.632570 5.613743 -2.110424 - 9 1 0 -2.261578 -0.511369 0.619192 - 10 1 0 -1.835953 -0.639994 2.412925 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500433 0.000000 - 3 C 2.514719 1.329373 0.000000 - 4 H 1.095729 2.152504 3.232130 0.000000 - 5 H 1.092547 2.156221 2.670850 1.772546 0.000000 - 6 H 1.095730 2.152489 3.231977 1.757005 1.772545 - 7 H 2.205722 1.088857 2.084845 2.568371 3.104116 - 8 H 6.707555 7.335809 7.804149 7.467877 6.641214 - 9 H 2.781577 2.111838 1.086189 3.545483 2.484804 - 10 H 3.501316 2.110864 1.084168 4.142701 3.751948 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568492 0.000000 - 8 H 5.787690 7.669741 0.000000 - 9 H 3.545236 3.066230 7.754495 0.000000 - 10 H 4.142571 2.422889 8.461712 1.848020 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 4.06D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.643253 -0.921986 0.196952 - 2 6 0 0.431998 -0.088468 -0.435805 - 3 6 0 1.162404 0.828267 0.191362 - 4 1 0 -0.417110 -1.990375 0.107367 - 5 1 0 -0.762212 -0.686168 1.257092 - 6 1 0 -1.607329 -0.763495 -0.299093 - 7 1 0 0.610690 -0.266327 -1.495072 - 8 1 0 -6.479854 2.358585 -0.207070 - 9 1 0 1.022560 1.042628 1.246965 - 10 1 0 1.926358 1.398278 -0.325244 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.8954918 5.9935387 4.7754336 - Leave Link 202 at Sat Jun 26 11:08:24 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.4869341580 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:08:24 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:08:24 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:08:24 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.999999 0.000134 -0.000139 -0.001163 Ang= 0.14 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462763374602 - Leave Link 401 at Sat Jun 26 11:08:25 2021, MaxMem= 3355443200 cpu: 2.8 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446212922387 - DIIS: error= 1.89D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446212922387 IErMin= 1 ErrMin= 1.89D-04 - ErrMax= 1.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.23D-06 BMatP= 8.23D-06 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.89D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=1.62D-05 MaxDP=2.11D-04 OVMax= 7.06D-04 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446216821409 Delta-E= -0.000003899022 Rises=F Damp=F - DIIS: error= 2.14D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446216821409 IErMin= 2 ErrMin= 2.14D-05 - ErrMax= 2.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-08 BMatP= 8.23D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.796D-01 0.108D+01 - Coeff: -0.796D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.227 Goal= None Shift= 0.000 - RMSDP=2.24D-06 MaxDP=2.60D-05 DE=-3.90D-06 OVMax= 1.20D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446205966433 Delta-E= 0.000010854976 Rises=F Damp=F - DIIS: error= 3.03D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446205966433 IErMin= 1 ErrMin= 3.03D-06 - ErrMax= 3.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-09 BMatP= 4.03D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.227 Goal= None Shift= 0.000 - RMSDP=2.24D-06 MaxDP=2.60D-05 DE= 1.09D-05 OVMax= 2.54D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446205967468 Delta-E= -0.000000001035 Rises=F Damp=F - DIIS: error= 4.70D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446205967468 IErMin= 1 ErrMin= 3.03D-06 - ErrMax= 4.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-09 BMatP= 4.03D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.439D+00 0.561D+00 - Coeff: 0.439D+00 0.561D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.227 Goal= None Shift= 0.000 - RMSDP=2.75D-07 MaxDP=5.94D-06 DE=-1.03D-09 OVMax= 2.25D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446205967937 Delta-E= -0.000000000469 Rises=F Damp=F - DIIS: error= 2.99D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446205967937 IErMin= 3 ErrMin= 2.99D-06 - ErrMax= 2.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-10 BMatP= 2.80D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.338D-01 0.366D+00 0.600D+00 - Coeff: 0.338D-01 0.366D+00 0.600D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.227 Goal= None Shift= 0.000 - RMSDP=1.27D-07 MaxDP=2.01D-06 DE=-4.69D-10 OVMax= 9.98D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446205968188 Delta-E= -0.000000000251 Rises=F Damp=F - DIIS: error= 3.21D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446205968188 IErMin= 4 ErrMin= 3.21D-07 - ErrMax= 3.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-11 BMatP= 9.82D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.193D-01 0.105D+00 0.252D+00 0.662D+00 - Coeff: -0.193D-01 0.105D+00 0.252D+00 0.662D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.227 Goal= None Shift= 0.000 - RMSDP=2.54D-08 MaxDP=5.99D-07 DE=-2.51D-10 OVMax= 1.12D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446205968196 Delta-E= -0.000000000008 Rises=F Damp=F - DIIS: error= 7.27D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446205968196 IErMin= 5 ErrMin= 7.27D-08 - ErrMax= 7.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-12 BMatP= 3.20D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.987D-02 0.272D-01 0.833D-01 0.307D+00 0.593D+00 - Coeff: -0.987D-02 0.272D-01 0.833D-01 0.307D+00 0.593D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.227 Goal= None Shift= 0.000 - RMSDP=6.40D-09 MaxDP=1.56D-07 DE=-8.50D-12 OVMax= 2.14D-07 - - SCF Done: E(UB3LYP) = -118.446205968 A.U. after 7 cycles - NFock= 7 Conv=0.64D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178487986797D+02 PE=-4.187951048492D+02 EE= 1.100131660433D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:08:28 2021, MaxMem= 3355443200 cpu: 31.3 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:08:28 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:08:29 2021, MaxMem= 3355443200 cpu: 3.6 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:08:29 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:08:30 2021, MaxMem= 3355443200 cpu: 13.5 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.01103123D-01-1.07013443D-01-2.73194949D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000000341 0.000000560 0.000001020 - 2 6 0.000000513 -0.000000213 -0.000000609 - 3 6 0.000000344 0.000000093 -0.000000031 - 4 1 0.000000577 0.000000174 0.000000246 - 5 1 0.000000157 0.000000171 0.000000766 - 6 1 0.000000078 -0.000001462 -0.000000805 - 7 1 -0.000000242 0.000000274 -0.000000034 - 8 1 0.000000149 0.000000901 -0.000000248 - 9 1 -0.000000780 -0.000000534 0.000000012 - 10 1 -0.000000455 0.000000036 -0.000000317 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000001462 RMS 0.000000528 - Leave Link 716 at Sat Jun 26 11:08:30 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000001857 RMS 0.000000579 - Search for a saddle point. - Step number 64 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 54 55 56 57 58 - 59 64 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00013 0.00000 0.00001 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14290 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34114 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 0.98178 0.10788 0.10774 0.10765 -0.03476 - D1 D2 D3 D4 D5 - 1 -0.00302 -0.00302 -0.00289 -0.00289 -0.00276 - RFO step: Lambda0=2.704930901D-08 Lambda=-8.17262766D-07. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.063 - Iteration 1 RMS(Cart)= 0.01084825 RMS(Int)= 0.00000616 - Iteration 2 RMS(Cart)= 0.00002234 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.27D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83541 -0.00000 0.00000 -0.00000 -0.00000 2.83541 - R2 2.07063 0.00000 0.00000 0.00000 0.00000 2.07063 - R3 2.06461 -0.00000 0.00000 0.00000 0.00000 2.06461 - R4 2.07063 -0.00000 0.00000 0.00000 0.00000 2.07063 - R5 2.51215 0.00000 0.00000 0.00000 0.00000 2.51215 - R6 2.05764 -0.00000 0.00000 0.00000 0.00000 2.05764 - R7 2.05260 0.00000 0.00000 0.00000 0.00000 2.05260 - R8 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 - R9 10.93715 0.00000 0.00000 0.04986 0.04986 10.98701 - A1 1.93829 -0.00000 0.00000 -0.00000 -0.00000 1.93829 - A2 1.94693 -0.00000 0.00000 -0.00000 -0.00000 1.94693 - A3 1.93827 0.00000 0.00000 0.00000 0.00000 1.93827 - A4 1.88837 0.00000 0.00000 0.00000 0.00000 1.88837 - A5 1.86044 -0.00000 0.00000 -0.00000 -0.00000 1.86044 - A6 1.88837 0.00000 0.00000 -0.00000 -0.00000 1.88837 - A7 2.18691 0.00000 0.00000 -0.00000 -0.00000 2.18691 - A8 2.02319 0.00000 0.00000 0.00000 0.00000 2.02319 - A9 2.07308 -0.00000 0.00000 -0.00000 -0.00000 2.07308 - A10 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 - A11 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 - A12 2.03761 -0.00000 0.00000 -0.00000 -0.00000 2.03761 - A13 2.51760 0.00000 0.00000 0.00342 0.00342 2.52102 - D1 -2.10830 0.00000 0.00000 0.00001 0.00001 -2.10829 - D2 1.03332 0.00000 0.00000 0.00001 0.00001 1.03333 - D3 -0.00023 0.00000 0.00000 0.00001 0.00001 -0.00022 - D4 3.14139 0.00000 0.00000 0.00001 0.00001 3.14140 - D5 2.10783 0.00000 0.00000 0.00001 0.00001 2.10784 - D6 -1.03374 0.00000 0.00000 0.00001 0.00001 -1.03373 - D7 -1.60527 0.00000 0.00000 -0.00788 -0.00788 -1.61316 - D8 2.56443 0.00000 0.00000 -0.00788 -0.00788 2.55655 - D9 0.53698 0.00000 0.00000 -0.00788 -0.00788 0.52910 - D10 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 - D11 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 - D12 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 - D13 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 - Item Value Threshold Converged? - Maximum Force 0.000002 0.000015 YES - RMS Force 0.000001 0.000010 YES - Maximum Displacement 0.042703 0.000060 NO - RMS Displacement 0.010857 0.000040 NO - Predicted change in Energy=-4.860763D-08 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:08:30 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.345408 -0.721747 -0.321854 - 2 6 0 -0.211779 -0.738020 1.071193 - 3 6 0 -1.499027 -0.629652 1.385012 - 4 1 0 0.890890 -1.647023 -0.538499 - 5 1 0 -0.444040 -0.608310 -1.068554 - 6 1 0 1.058968 0.099726 -0.450844 - 7 1 0 0.515907 -0.848495 1.873613 - 8 1 0 1.645618 5.636340 -2.125727 - 9 1 0 -2.263362 -0.517580 0.621443 - 10 1 0 -1.837287 -0.648761 2.414884 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500433 0.000000 - 3 C 2.514719 1.329373 0.000000 - 4 H 1.095729 2.152504 3.232127 0.000000 - 5 H 1.092547 2.156220 2.670850 1.772547 0.000000 - 6 H 1.095730 2.152490 3.231981 1.757004 1.772545 - 7 H 2.205722 1.088857 2.084846 2.568374 3.104116 - 8 H 6.735709 7.369036 7.840711 7.492415 6.669328 - 9 H 2.781578 2.111838 1.086189 3.545478 2.484805 - 10 H 3.501316 2.110865 1.084168 4.142698 3.751948 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568490 0.000000 - 8 H 5.814077 7.702211 0.000000 - 9 H 3.545242 3.066231 7.790880 0.000000 - 10 H 4.142574 2.422889 8.500016 1.848020 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 3.97D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.641538 -0.921443 0.197230 - 2 6 0 0.433574 -0.087983 -0.435841 - 3 6 0 1.163942 0.828991 0.191021 - 4 1 0 -0.415290 -1.989833 0.107916 - 5 1 0 -0.760436 -0.685350 1.257316 - 6 1 0 -1.605672 -0.763189 -0.298780 - 7 1 0 0.612192 -0.266103 -1.495076 - 8 1 0 -6.518622 2.344529 -0.206609 - 9 1 0 1.024168 1.043617 1.246580 - 10 1 0 1.927794 1.398942 -0.325801 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.9085646 5.9575812 4.7543395 - Leave Link 202 at Sat Jun 26 11:08:30 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.4792301303 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:08:30 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:08:31 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:08:31 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999999 0.000159 -0.000128 -0.001133 Ang= 0.13 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462763825361 - Leave Link 401 at Sat Jun 26 11:08:31 2021, MaxMem= 3355443200 cpu: 2.6 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446213094447 - DIIS: error= 1.87D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446213094447 IErMin= 1 ErrMin= 1.87D-04 - ErrMax= 1.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.95D-06 BMatP= 7.95D-06 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.87D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=1.59D-05 MaxDP=2.05D-04 OVMax= 6.87D-04 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446216868753 Delta-E= -0.000003774307 Rises=F Damp=F - DIIS: error= 2.04D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446216868753 IErMin= 2 ErrMin= 2.04D-05 - ErrMax= 2.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-08 BMatP= 7.95D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.797D-01 0.108D+01 - Coeff: -0.797D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.227 Goal= None Shift= 0.000 - RMSDP=2.22D-06 MaxDP=2.52D-05 DE=-3.77D-06 OVMax= 1.17D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446206010175 Delta-E= 0.000010858579 Rises=F Damp=F - DIIS: error= 3.02D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446206010175 IErMin= 1 ErrMin= 3.02D-06 - ErrMax= 3.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-09 BMatP= 3.96D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.227 Goal= None Shift= 0.000 - RMSDP=2.22D-06 MaxDP=2.52D-05 DE= 1.09D-05 OVMax= 2.49D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446206011216 Delta-E= -0.000000001041 Rises=F Damp=F - DIIS: error= 4.57D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446206011216 IErMin= 1 ErrMin= 3.02D-06 - ErrMax= 4.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-09 BMatP= 3.96D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.433D+00 0.567D+00 - Coeff: 0.433D+00 0.567D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.227 Goal= None Shift= 0.000 - RMSDP=2.70D-07 MaxDP=5.85D-06 DE=-1.04D-09 OVMax= 2.21D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446206011651 Delta-E= -0.000000000435 Rises=F Damp=F - DIIS: error= 2.98D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446206011651 IErMin= 3 ErrMin= 2.98D-06 - ErrMax= 2.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.78D-10 BMatP= 2.67D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.330D-01 0.372D+00 0.595D+00 - Coeff: 0.330D-01 0.372D+00 0.595D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.227 Goal= None Shift= 0.000 - RMSDP=1.26D-07 MaxDP=1.99D-06 DE=-4.35D-10 OVMax= 9.96D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446206011901 Delta-E= -0.000000000250 Rises=F Damp=F - DIIS: error= 3.20D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446206011901 IErMin= 4 ErrMin= 3.20D-07 - ErrMax= 3.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-11 BMatP= 9.78D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.192D-01 0.108D+00 0.251D+00 0.660D+00 - Coeff: -0.192D-01 0.108D+00 0.251D+00 0.660D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.228 Goal= None Shift= 0.000 - RMSDP=2.52D-08 MaxDP=5.94D-07 DE=-2.50D-10 OVMax= 1.12D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446206011909 Delta-E= -0.000000000008 Rises=F Damp=F - DIIS: error= 7.17D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446206011909 IErMin= 5 ErrMin= 7.17D-08 - ErrMax= 7.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-12 BMatP= 3.17D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.976D-02 0.281D-01 0.834D-01 0.305D+00 0.593D+00 - Coeff: -0.976D-02 0.281D-01 0.834D-01 0.305D+00 0.593D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.228 Goal= None Shift= 0.000 - RMSDP=6.33D-09 MaxDP=1.54D-07 DE=-7.93D-12 OVMax= 2.10D-07 - - SCF Done: E(UB3LYP) = -118.446206012 A.U. after 7 cycles - NFock= 7 Conv=0.63D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178487978891D+02 PE=-4.187796883655D+02 EE= 1.100054543342D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:08:35 2021, MaxMem= 3355443200 cpu: 34.4 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:08:35 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:08:35 2021, MaxMem= 3355443200 cpu: 3.7 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:08:35 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:08:37 2021, MaxMem= 3355443200 cpu: 13.2 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.01092525D-01-1.07034212D-01-2.72822687D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000000241 0.000000564 0.000000906 - 2 6 0.000000514 -0.000000210 -0.000000511 - 3 6 0.000000235 0.000000098 -0.000000010 - 4 1 0.000000517 0.000000192 0.000000254 - 5 1 0.000000198 0.000000129 0.000000759 - 6 1 0.000000011 -0.000001321 -0.000000779 - 7 1 -0.000000293 0.000000268 -0.000000084 - 8 1 0.000000126 0.000000765 -0.000000200 - 9 1 -0.000000658 -0.000000522 0.000000063 - 10 1 -0.000000409 0.000000037 -0.000000397 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000001321 RMS 0.000000484 - Leave Link 716 at Sat Jun 26 11:08:37 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000001778 RMS 0.000000540 - Search for a saddle point. - Step number 65 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 54 55 56 57 58 - 59 60 65 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00012 0.00000 0.00001 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14290 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34114 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 0.98202 0.10746 0.10732 0.10723 -0.03198 - D1 D2 D3 D4 D5 - 1 -0.00302 -0.00302 -0.00289 -0.00289 -0.00276 - RFO step: Lambda0=2.506481126D-08 Lambda=-4.97319358D-07. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.087 - Iteration 1 RMS(Cart)= 0.01068435 RMS(Int)= 0.00000550 - Iteration 2 RMS(Cart)= 0.00002144 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.23D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83541 -0.00000 0.00000 -0.00000 -0.00000 2.83541 - R2 2.07063 0.00000 0.00000 0.00000 0.00000 2.07063 - R3 2.06461 -0.00000 0.00000 0.00000 0.00000 2.06461 - R4 2.07063 -0.00000 0.00000 0.00000 0.00000 2.07063 - R5 2.51215 0.00000 0.00000 0.00000 0.00000 2.51215 - R6 2.05764 -0.00000 0.00000 0.00000 0.00000 2.05764 - R7 2.05260 0.00000 0.00000 0.00000 0.00000 2.05260 - R8 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 - R9 10.98701 0.00000 0.00000 0.04989 0.04989 11.03690 - A1 1.93829 -0.00000 0.00000 -0.00000 -0.00000 1.93829 - A2 1.94693 -0.00000 0.00000 -0.00000 -0.00000 1.94693 - A3 1.93827 0.00000 0.00000 0.00000 0.00000 1.93827 - A4 1.88837 0.00000 0.00000 0.00000 0.00000 1.88837 - A5 1.86044 -0.00000 0.00000 -0.00000 -0.00000 1.86044 - A6 1.88837 0.00000 0.00000 0.00000 0.00000 1.88837 - A7 2.18691 0.00000 0.00000 -0.00000 -0.00000 2.18691 - A8 2.02319 0.00000 0.00000 0.00000 0.00000 2.02319 - A9 2.07308 -0.00000 0.00000 -0.00000 -0.00000 2.07308 - A10 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 - A11 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 - A12 2.03761 -0.00000 0.00000 -0.00000 -0.00000 2.03761 - A13 2.52102 0.00000 0.00000 0.00299 0.00299 2.52402 - D1 -2.10829 0.00000 0.00000 0.00002 0.00002 -2.10827 - D2 1.03333 0.00000 0.00000 0.00001 0.00001 1.03334 - D3 -0.00022 0.00000 0.00000 0.00002 0.00002 -0.00020 - D4 3.14140 0.00000 0.00000 0.00001 0.00001 3.14142 - D5 2.10784 0.00000 0.00000 0.00002 0.00002 2.10786 - D6 -1.03373 0.00000 0.00000 0.00002 0.00002 -1.03371 - D7 -1.61316 0.00000 0.00000 -0.00800 -0.00800 -1.62116 - D8 2.55655 0.00000 0.00000 -0.00800 -0.00800 2.54854 - D9 0.52910 0.00000 0.00000 -0.00800 -0.00800 0.52110 - D10 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 - D11 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 - D12 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 - D13 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 - Item Value Threshold Converged? - Maximum Force 0.000002 0.000015 YES - RMS Force 0.000001 0.000010 YES - Maximum Displacement 0.042330 0.000060 NO - RMS Displacement 0.010693 0.000040 NO - Predicted change in Energy=-3.957735D-08 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:08:37 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.343994 -0.721283 -0.320258 - 2 6 0 -0.213073 -0.741247 1.072788 - 3 6 0 -1.500479 -0.635653 1.386903 - 4 1 0 0.890995 -1.645221 -0.538776 - 5 1 0 -0.445691 -0.607671 -1.066682 - 6 1 0 1.056184 0.101626 -0.447662 - 7 1 0 0.514850 -0.852096 1.874943 - 8 1 0 1.658206 5.658740 -2.140952 - 9 1 0 -2.265052 -0.523346 0.623605 - 10 1 0 -1.838639 -0.657369 2.416756 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500433 0.000000 - 3 C 2.514719 1.329373 0.000000 - 4 H 1.095729 2.152504 3.232122 0.000000 - 5 H 1.092547 2.156220 2.670850 1.772547 0.000000 - 6 H 1.095730 2.152491 3.231986 1.757004 1.772545 - 7 H 2.205722 1.088858 2.084846 2.568379 3.104116 - 8 H 6.763636 7.402003 7.876703 7.516877 6.696891 - 9 H 2.781578 2.111839 1.086190 3.545471 2.484805 - 10 H 3.501317 2.110865 1.084169 4.142695 3.751948 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568486 0.000000 - 8 H 5.840478 7.734705 0.000000 - 9 H 3.545252 3.066232 7.826425 0.000000 - 10 H 4.142580 2.422889 8.537791 1.848021 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 3.91D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.639856 -0.920900 0.197540 - 2 6 0 0.435227 -0.087629 -0.435830 - 3 6 0 1.165372 0.829791 0.190638 - 4 1 0 -0.413433 -1.989305 0.108854 - 5 1 0 -0.758952 -0.684235 1.257476 - 6 1 0 -1.603938 -0.763068 -0.298705 - 7 1 0 0.614024 -0.266301 -1.494942 - 8 1 0 -6.556790 2.330786 -0.206448 - 9 1 0 1.025415 1.044973 1.246061 - 10 1 0 1.929218 1.399571 -0.326384 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.9208694 5.9225075 4.7335195 - Leave Link 202 at Sat Jun 26 11:08:37 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.4716651573 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:08:37 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:08:37 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:08:37 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 0.999999 0.000222 -0.000101 -0.001113 Ang= 0.13 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462764098086 - Leave Link 401 at Sat Jun 26 11:08:38 2021, MaxMem= 3355443200 cpu: 2.8 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446213450343 - DIIS: error= 1.81D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446213450343 IErMin= 1 ErrMin= 1.81D-04 - ErrMax= 1.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.25D-06 BMatP= 7.25D-06 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.81D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=1.51D-05 MaxDP=1.90D-04 OVMax= 6.33D-04 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446216918453 Delta-E= -0.000003468110 Rises=F Damp=F - DIIS: error= 1.77D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446216918453 IErMin= 2 ErrMin= 1.77D-05 - ErrMax= 1.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-08 BMatP= 7.25D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.802D-01 0.108D+01 - Coeff: -0.802D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.227 Goal= None Shift= 0.000 - RMSDP=2.17D-06 MaxDP=2.46D-05 DE=-3.47D-06 OVMax= 1.09D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446206044648 Delta-E= 0.000010873805 Rises=F Damp=F - DIIS: error= 3.02D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446206044648 IErMin= 1 ErrMin= 3.02D-06 - ErrMax= 3.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-09 BMatP= 3.79D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.228 Goal= None Shift= 0.000 - RMSDP=2.17D-06 MaxDP=2.46D-05 DE= 1.09D-05 OVMax= 2.37D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446206045711 Delta-E= -0.000000001063 Rises=F Damp=F - DIIS: error= 4.24D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446206045711 IErMin= 1 ErrMin= 3.02D-06 - ErrMax= 4.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-09 BMatP= 3.79D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.417D+00 0.583D+00 - Coeff: 0.417D+00 0.583D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.228 Goal= None Shift= 0.000 - RMSDP=2.59D-07 MaxDP=5.65D-06 DE=-1.06D-09 OVMax= 2.10D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446206046059 Delta-E= -0.000000000348 Rises=F Damp=F - DIIS: error= 2.97D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446206046059 IErMin= 3 ErrMin= 2.97D-06 - ErrMax= 2.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.66D-10 BMatP= 2.32D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.304D-01 0.387D+00 0.583D+00 - Coeff: 0.304D-01 0.387D+00 0.583D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.228 Goal= None Shift= 0.000 - RMSDP=1.24D-07 MaxDP=2.00D-06 DE=-3.48D-10 OVMax= 9.91D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446206046306 Delta-E= -0.000000000247 Rises=F Damp=F - DIIS: error= 3.20D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446206046306 IErMin= 4 ErrMin= 3.20D-07 - ErrMax= 3.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-11 BMatP= 9.66D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.190D-01 0.115D+00 0.250D+00 0.655D+00 - Coeff: -0.190D-01 0.115D+00 0.250D+00 0.655D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.228 Goal= None Shift= 0.000 - RMSDP=2.48D-08 MaxDP=5.84D-07 DE=-2.47D-10 OVMax= 1.13D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446206046314 Delta-E= -0.000000000008 Rises=F Damp=F - DIIS: error= 7.07D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446206046314 IErMin= 5 ErrMin= 7.07D-08 - ErrMax= 7.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-12 BMatP= 3.10D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.947D-02 0.305D-01 0.834D-01 0.301D+00 0.594D+00 - Coeff: -0.947D-02 0.305D-01 0.834D-01 0.301D+00 0.594D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.228 Goal= None Shift= 0.000 - RMSDP=6.14D-09 MaxDP=1.50D-07 DE=-8.19D-12 OVMax= 2.02D-07 - - SCF Done: E(UB3LYP) = -118.446206046 A.U. after 7 cycles - NFock= 7 Conv=0.61D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178487949938D+02 PE=-4.187645488288D+02 EE= 1.099978826314D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:08:41 2021, MaxMem= 3355443200 cpu: 33.7 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:08:41 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:08:42 2021, MaxMem= 3355443200 cpu: 3.5 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:08:42 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:08:43 2021, MaxMem= 3355443200 cpu: 13.0 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.01070930D-01-1.07067085D-01-2.72383048D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000000131 0.000000553 0.000000679 - 2 6 0.000000583 -0.000000219 -0.000000247 - 3 6 -0.000000037 0.000000115 0.000000036 - 4 1 0.000000407 0.000000300 0.000000288 - 5 1 0.000000351 0.000000077 0.000000828 - 6 1 -0.000000138 -0.000001247 -0.000000748 - 7 1 -0.000000472 0.000000264 -0.000000273 - 8 1 0.000000101 0.000000633 -0.000000153 - 9 1 -0.000000369 -0.000000519 0.000000271 - 10 1 -0.000000294 0.000000044 -0.000000681 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000001247 RMS 0.000000461 - Leave Link 716 at Sat Jun 26 11:08:43 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000001664 RMS 0.000000510 - Search for a saddle point. - Step number 66 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 55 56 57 58 59 - 60 61 62 63 66 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00013 0.00000 0.00001 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14290 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34114 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 0.98178 0.10865 0.10851 0.10842 -0.02673 - D2 D1 D4 D3 D6 - 1 -0.00301 -0.00301 -0.00288 -0.00288 -0.00275 - RFO step: Lambda0=2.223620784D-08 Lambda=-1.65040374D-07. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.224 - Iteration 1 RMS(Cart)= 0.00968865 RMS(Int)= 0.00000493 - Iteration 2 RMS(Cart)= 0.00001769 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.07D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83541 -0.00000 0.00000 -0.00000 -0.00000 2.83541 - R2 2.07063 -0.00000 0.00000 0.00000 0.00000 2.07063 - R3 2.06461 -0.00000 0.00000 0.00000 0.00000 2.06462 - R4 2.07063 -0.00000 0.00000 0.00000 0.00000 2.07063 - R5 2.51215 0.00000 0.00000 0.00000 0.00000 2.51215 - R6 2.05764 -0.00000 0.00000 0.00000 0.00000 2.05765 - R7 2.05260 -0.00000 0.00000 0.00000 0.00000 2.05260 - R8 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 - R9 11.03690 0.00000 0.00000 0.04998 0.04998 11.08688 - A1 1.93829 -0.00000 0.00000 -0.00000 -0.00000 1.93829 - A2 1.94693 -0.00000 0.00000 -0.00000 -0.00000 1.94693 - A3 1.93827 0.00000 0.00000 0.00000 0.00000 1.93827 - A4 1.88837 0.00000 0.00000 0.00000 0.00000 1.88837 - A5 1.86044 -0.00000 0.00000 -0.00000 -0.00000 1.86044 - A6 1.88837 0.00000 0.00000 0.00000 0.00000 1.88837 - A7 2.18691 0.00000 0.00000 0.00000 0.00000 2.18691 - A8 2.02319 0.00000 0.00000 0.00000 0.00000 2.02319 - A9 2.07308 -0.00000 0.00000 -0.00000 -0.00000 2.07308 - A10 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 - A11 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 - A12 2.03761 -0.00000 0.00000 -0.00000 -0.00000 2.03761 - A13 2.52402 0.00000 0.00000 0.00082 0.00082 2.52484 - D1 -2.10827 0.00000 0.00000 0.00003 0.00003 -2.10824 - D2 1.03334 0.00000 0.00000 0.00003 0.00003 1.03338 - D3 -0.00020 0.00000 0.00000 0.00003 0.00003 -0.00017 - D4 3.14142 0.00000 0.00000 0.00003 0.00003 3.14145 - D5 2.10786 0.00000 0.00000 0.00004 0.00004 2.10789 - D6 -1.03371 0.00000 0.00000 0.00003 0.00003 -1.03368 - D7 -1.62116 0.00000 0.00000 -0.00756 -0.00756 -1.62872 - D8 2.54854 0.00000 0.00000 -0.00756 -0.00756 2.54099 - D9 0.52110 0.00000 0.00000 -0.00756 -0.00756 0.51354 - D10 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 - D11 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 - D12 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 - D13 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 - Item Value Threshold Converged? - Maximum Force 0.000002 0.000015 YES - RMS Force 0.000001 0.000010 YES - Maximum Displacement 0.040653 0.000060 NO - RMS Displacement 0.009697 0.000040 NO - Predicted change in Energy=-2.679052D-08 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:08:43 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.343082 -0.721446 -0.318601 - 2 6 0 -0.214230 -0.744745 1.074296 - 3 6 0 -1.501729 -0.640301 1.388415 - 4 1 0 0.890408 -1.644717 -0.539116 - 5 1 0 -0.446506 -0.606386 -1.064907 - 6 1 0 1.055041 0.101969 -0.444010 - 7 1 0 0.513587 -0.857158 1.876331 - 8 1 0 1.667916 5.680253 -2.155131 - 9 1 0 -2.266204 -0.526531 0.625234 - 10 1 0 -1.840068 -0.664460 2.418156 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500433 0.000000 - 3 C 2.514719 1.329373 0.000000 - 4 H 1.095730 2.152504 3.232112 0.000000 - 5 H 1.092548 2.156220 2.670849 1.772549 0.000000 - 6 H 1.095731 2.152493 3.231999 1.757004 1.772547 - 7 H 2.205723 1.088859 2.084847 2.568391 3.104118 - 8 H 6.790418 7.433187 7.909031 7.541301 6.721696 - 9 H 2.781580 2.111841 1.086191 3.545455 2.484805 - 10 H 3.501318 2.110867 1.084170 4.142689 3.751949 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568478 0.000000 - 8 H 5.866924 7.766782 0.000000 - 9 H 3.545273 3.066235 7.856965 0.000000 - 10 H 4.142592 2.422891 8.571831 1.848023 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 4.12D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.637800 -0.920925 0.197956 - 2 6 0 0.437233 -0.087733 -0.435602 - 3 6 0 1.165712 0.831529 0.190105 - 4 1 0 -0.410200 -1.989264 0.111494 - 5 1 0 -0.758440 -0.682453 1.257313 - 6 1 0 -1.601427 -0.764963 -0.299764 - 7 1 0 0.617496 -0.268130 -1.494174 - 8 1 0 -6.592191 2.317986 -0.207581 - 9 1 0 1.024260 1.048467 1.244970 - 10 1 0 1.929629 1.401132 -0.327010 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.9204159 5.8929310 4.7139979 - Leave Link 202 at Sat Jun 26 11:08:43 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.4646196316 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:08:43 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:08:44 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:08:44 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 0.999999 0.000475 0.000023 -0.001197 Ang= 0.15 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462763997593 - Leave Link 401 at Sat Jun 26 11:08:44 2021, MaxMem= 3355443200 cpu: 2.7 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446214510091 - DIIS: error= 1.45D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446214510091 IErMin= 1 ErrMin= 1.45D-04 - ErrMax= 1.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-06 BMatP= 5.05D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.45D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=1.24D-05 MaxDP=1.39D-04 OVMax= 7.78D-04 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446217018165 Delta-E= -0.000002508074 Rises=F Damp=F - DIIS: error= 2.07D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446217018165 IErMin= 2 ErrMin= 2.07D-05 - ErrMax= 2.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-08 BMatP= 5.05D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.840D-01 0.108D+01 - Coeff: -0.840D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.227 Goal= None Shift= 0.000 - RMSDP=2.12D-06 MaxDP=2.20D-05 DE=-2.51D-06 OVMax= 1.42D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446206067032 Delta-E= 0.000010951133 Rises=F Damp=F - DIIS: error= 3.04D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446206067032 IErMin= 1 ErrMin= 3.04D-06 - ErrMax= 3.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-09 BMatP= 2.95D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.228 Goal= None Shift= 0.000 - RMSDP=2.12D-06 MaxDP=2.20D-05 DE= 1.10D-05 OVMax= 1.77D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446206068243 Delta-E= -0.000000001211 Rises=F Damp=F - DIIS: error= 2.14D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446206068243 IErMin= 2 ErrMin= 2.14D-06 - ErrMax= 2.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-10 BMatP= 2.95D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.246D+00 0.754D+00 - Coeff: 0.246D+00 0.754D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.228 Goal= None Shift= 0.000 - RMSDP=1.82D-07 MaxDP=4.14D-06 DE=-1.21D-09 OVMax= 1.36D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446206068246 Delta-E= -0.000000000002 Rises=F Damp=F - DIIS: error= 2.54D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446206068246 IErMin= 2 ErrMin= 2.14D-06 - ErrMax= 2.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.11D-10 BMatP= 7.03D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.208D-02 0.501D+00 0.497D+00 - Coeff: 0.208D-02 0.501D+00 0.497D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.228 Goal= None Shift= 0.000 - RMSDP=1.02D-07 MaxDP=2.07D-06 DE=-2.33D-12 OVMax= 8.62D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446206068425 Delta-E= -0.000000000179 Rises=F Damp=F - DIIS: error= 3.53D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446206068425 IErMin= 4 ErrMin= 3.53D-07 - ErrMax= 3.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-11 BMatP= 7.03D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.195D-01 0.174D+00 0.246D+00 0.600D+00 - Coeff: -0.195D-01 0.174D+00 0.246D+00 0.600D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.228 Goal= None Shift= 0.000 - RMSDP=2.22D-08 MaxDP=5.12D-07 DE=-1.79D-10 OVMax= 1.25D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446206068432 Delta-E= -0.000000000008 Rises=F Damp=F - DIIS: error= 5.91D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446206068432 IErMin= 5 ErrMin= 5.91D-08 - ErrMax= 5.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-12 BMatP= 2.73D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.792D-02 0.463D-01 0.807D-01 0.264D+00 0.617D+00 - Coeff: -0.792D-02 0.463D-01 0.807D-01 0.264D+00 0.617D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.228 Goal= None Shift= 0.000 - RMSDP=5.02D-09 MaxDP=1.29D-07 DE=-7.65D-12 OVMax= 1.77D-07 - - SCF Done: E(UB3LYP) = -118.446206068 A.U. after 7 cycles - NFock= 7 Conv=0.50D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178487860786D+02 PE=-4.187504457717D+02 EE= 1.099908339932D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:08:48 2021, MaxMem= 3355443200 cpu: 34.5 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:08:48 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:08:48 2021, MaxMem= 3355443200 cpu: 3.5 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:08:48 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:08:50 2021, MaxMem= 3355443200 cpu: 13.9 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.00929215D-01-1.07219410D-01-2.71682896D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000000012 0.000000462 0.000000071 - 2 6 0.000000844 -0.000000245 0.000000501 - 3 6 -0.000000823 0.000000157 0.000000152 - 4 1 0.000000136 0.000000664 0.000000388 - 5 1 0.000000818 0.000000010 0.000001096 - 6 1 -0.000000529 -0.000001336 -0.000000629 - 7 1 -0.000001016 0.000000255 -0.000000859 - 8 1 0.000000078 0.000000518 -0.000000111 - 9 1 0.000000441 -0.000000537 0.000000931 - 10 1 0.000000039 0.000000051 -0.000001541 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000001541 RMS 0.000000652 - Leave Link 716 at Sat Jun 26 11:08:50 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000001431 RMS 0.000000610 - Search for a saddle point. - Step number 67 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 55 56 57 58 59 - 60 61 62 63 64 - 65 66 67 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00012 0.00000 0.00001 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14290 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34114 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 0.98283 0.10650 0.10636 0.10627 -0.00571 - D2 D1 D4 D3 D6 - 1 -0.00300 -0.00299 -0.00287 -0.00287 -0.00273 - RFO step: Lambda0=1.673745274D-08 Lambda=-1.27095119D-07. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.228 - Iteration 1 RMS(Cart)= 0.01072573 RMS(Int)= 0.00000814 - Iteration 2 RMS(Cart)= 0.00002953 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.07D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83541 -0.00000 0.00000 -0.00000 -0.00000 2.83541 - R2 2.07063 -0.00000 0.00000 -0.00000 -0.00000 2.07063 - R3 2.06462 -0.00000 0.00000 -0.00000 -0.00000 2.06462 - R4 2.07063 -0.00000 0.00000 -0.00000 -0.00000 2.07063 - R5 2.51215 0.00000 0.00000 -0.00000 -0.00000 2.51215 - R6 2.05765 -0.00000 0.00000 -0.00000 -0.00000 2.05764 - R7 2.05260 -0.00000 0.00000 -0.00000 -0.00000 2.05260 - R8 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 - R9 11.08688 0.00000 0.00000 0.04996 0.04996 11.13684 - A1 1.93829 -0.00000 0.00000 -0.00000 -0.00000 1.93829 - A2 1.94693 -0.00000 0.00000 -0.00000 -0.00000 1.94693 - A3 1.93827 0.00000 0.00000 0.00000 0.00000 1.93827 - A4 1.88837 0.00000 0.00000 0.00000 0.00000 1.88837 - A5 1.86044 -0.00000 0.00000 -0.00000 -0.00000 1.86044 - A6 1.88837 0.00000 0.00000 -0.00000 -0.00000 1.88837 - A7 2.18691 0.00000 0.00000 -0.00000 -0.00000 2.18691 - A8 2.02319 0.00000 0.00000 0.00000 0.00000 2.02319 - A9 2.07308 -0.00000 0.00000 -0.00000 -0.00000 2.07308 - A10 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 - A11 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 - A12 2.03761 -0.00000 0.00000 -0.00000 -0.00000 2.03761 - A13 2.52484 0.00000 0.00000 0.00102 0.00102 2.52586 - D1 -2.10824 0.00000 0.00000 0.00001 0.00001 -2.10823 - D2 1.03338 0.00000 0.00000 0.00001 0.00001 1.03339 - D3 -0.00017 0.00000 0.00000 0.00001 0.00001 -0.00015 - D4 3.14145 0.00000 0.00000 0.00001 0.00001 3.14146 - D5 2.10789 0.00000 0.00000 0.00001 0.00001 2.10790 - D6 -1.03368 0.00000 0.00000 0.00001 0.00001 -1.03367 - D7 -1.62872 0.00000 0.00000 -0.01052 -0.01052 -1.63923 - D8 2.54099 0.00000 0.00000 -0.01052 -0.01052 2.53047 - D9 0.51354 0.00000 0.00000 -0.01052 -0.01052 0.50302 - D10 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 - D11 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 - D12 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 - D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - Item Value Threshold Converged? - Maximum Force 0.000001 0.000015 YES - RMS Force 0.000001 0.000010 YES - Maximum Displacement 0.040742 0.000060 NO - RMS Displacement 0.010739 0.000040 NO - Predicted change in Energy=-2.102290D-08 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:08:50 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.342057 -0.720546 -0.316653 - 2 6 0 -0.215571 -0.748723 1.076027 - 3 6 0 -1.503208 -0.646078 1.390175 - 4 1 0 0.889981 -1.642770 -0.540050 - 5 1 0 -0.447421 -0.603516 -1.062768 - 6 1 0 1.053560 0.103693 -0.439205 - 7 1 0 0.512121 -0.863314 1.877865 - 8 1 0 1.679127 5.701813 -2.171663 - 9 1 0 -2.267570 -0.530279 0.627186 - 10 1 0 -1.841779 -0.673800 2.419751 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500433 0.000000 - 3 C 2.514719 1.329373 0.000000 - 4 H 1.095730 2.152504 3.232108 0.000000 - 5 H 1.092548 2.156219 2.670848 1.772549 0.000000 - 6 H 1.095730 2.152494 3.232004 1.757003 1.772546 - 7 H 2.205723 1.088859 2.084847 2.568394 3.104117 - 8 H 6.817295 7.466376 7.944159 7.564906 6.746037 - 9 H 2.781580 2.111841 1.086191 3.545449 2.484804 - 10 H 3.501318 2.110866 1.084169 4.142685 3.751947 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568477 0.000000 - 8 H 5.893360 7.801376 0.000000 - 9 H 3.545280 3.066234 7.889800 0.000000 - 10 H 4.142596 2.422891 8.609662 1.848021 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 4.25D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.636618 -0.919816 0.198590 - 2 6 0 0.439575 -0.088339 -0.435250 - 3 6 0 1.166982 0.832540 0.189325 - 4 1 0 -0.408905 -1.988387 0.115360 - 5 1 0 -0.759138 -0.678537 1.257096 - 6 1 0 -1.599351 -0.765140 -0.301256 - 7 1 0 0.621713 -0.271533 -1.493021 - 8 1 0 -6.629462 2.304269 -0.209594 - 9 1 0 1.023665 1.052265 1.243361 - 10 1 0 1.931842 1.400747 -0.327931 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.9373244 5.8585155 4.6933840 - Leave Link 202 at Sat Jun 26 11:08:50 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.4573504469 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:08:50 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 98 98 98 98 98 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:08:50 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:08:50 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999999 0.000732 0.000065 -0.001037 Ang= 0.15 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462764445719 - Leave Link 401 at Sat Jun 26 11:08:51 2021, MaxMem= 3355443200 cpu: 2.6 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446211688387 - DIIS: error= 2.12D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446211688387 IErMin= 1 ErrMin= 2.12D-04 - ErrMax= 2.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-05 BMatP= 1.07D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.12D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=1.80D-05 MaxDP=2.04D-04 OVMax= 1.12D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446217015731 Delta-E= -0.000005327344 Rises=F Damp=F - DIIS: error= 3.00D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446217015731 IErMin= 2 ErrMin= 3.00D-05 - ErrMax= 3.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 1.07D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.839D-01 0.108D+01 - Coeff: -0.839D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.227 Goal= None Shift= 0.000 - RMSDP=3.07D-06 MaxDP=3.22D-05 DE=-5.33D-06 OVMax= 2.04D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446206080634 Delta-E= 0.000010935097 Rises=F Damp=F - DIIS: error= 4.39D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446206080634 IErMin= 1 ErrMin= 4.39D-06 - ErrMax= 4.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-09 BMatP= 3.81D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.228 Goal= None Shift= 0.000 - RMSDP=3.07D-06 MaxDP=3.22D-05 DE= 1.09D-05 OVMax= 2.27D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446206082242 Delta-E= -0.000000001608 Rises=F Damp=F - DIIS: error= 2.57D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446206082242 IErMin= 2 ErrMin= 2.57D-06 - ErrMax= 2.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-09 BMatP= 3.81D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.283D+00 0.717D+00 - Coeff: 0.283D+00 0.717D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.228 Goal= None Shift= 0.000 - RMSDP=2.13D-07 MaxDP=4.54D-06 DE=-1.61D-09 OVMax= 1.56D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446206082313 Delta-E= -0.000000000071 Rises=F Damp=F - DIIS: error= 2.79D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446206082313 IErMin= 2 ErrMin= 2.57D-06 - ErrMax= 2.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.56D-10 BMatP= 1.08D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.227D-01 0.466D+00 0.511D+00 - Coeff: 0.227D-01 0.466D+00 0.511D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.228 Goal= None Shift= 0.000 - RMSDP=1.15D-07 MaxDP=2.26D-06 DE=-7.08D-11 OVMax= 9.72D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446206082527 Delta-E= -0.000000000214 Rises=F Damp=F - DIIS: error= 4.73D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446206082527 IErMin= 4 ErrMin= 4.73D-07 - ErrMax= 4.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-11 BMatP= 8.56D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.212D-01 0.137D+00 0.250D+00 0.635D+00 - Coeff: -0.212D-01 0.137D+00 0.250D+00 0.635D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.228 Goal= None Shift= 0.000 - RMSDP=2.78D-08 MaxDP=6.18D-07 DE=-2.14D-10 OVMax= 1.64D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446206082538 Delta-E= -0.000000000011 Rises=F Damp=F - DIIS: error= 6.59D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446206082538 IErMin= 5 ErrMin= 6.59D-08 - ErrMax= 6.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-12 BMatP= 4.33D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.100D-01 0.379D-01 0.894D-01 0.288D+00 0.594D+00 - Coeff: -0.100D-01 0.379D-01 0.894D-01 0.288D+00 0.594D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.228 Goal= None Shift= 0.000 - RMSDP=6.32D-09 MaxDP=1.62D-07 DE=-1.13D-11 OVMax= 2.21D-07 - - SCF Done: E(UB3LYP) = -118.446206083 A.U. after 7 cycles - NFock= 7 Conv=0.63D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178487890274D+02 PE=-4.187359023824D+02 EE= 1.099835568255D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:08:55 2021, MaxMem= 3355443200 cpu: 33.4 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:08:55 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:08:55 2021, MaxMem= 3355443200 cpu: 3.7 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:08:55 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:08:57 2021, MaxMem= 3355443200 cpu: 13.7 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.00883294D-01-1.07289741D-01-2.70643624D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000000023 0.000000348 0.000000063 - 2 6 0.000000618 -0.000000196 0.000000442 - 3 6 -0.000000645 0.000000119 0.000000092 - 4 1 0.000000122 0.000000537 0.000000332 - 5 1 0.000000691 -0.000000029 0.000000830 - 6 1 -0.000000401 -0.000001043 -0.000000466 - 7 1 -0.000000819 0.000000204 -0.000000657 - 8 1 0.000000058 0.000000415 -0.000000075 - 9 1 0.000000354 -0.000000403 0.000000682 - 10 1 -0.000000000 0.000000048 -0.000001244 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000001244 RMS 0.000000512 - Leave Link 716 at Sat Jun 26 11:08:57 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000001115 RMS 0.000000461 - Search for a saddle point. - Step number 68 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 57 58 59 60 61 - 62 63 64 65 66 - 68 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00012 0.00000 0.00001 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14290 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34114 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 0.98242 0.10756 0.10742 0.10733 -0.01335 - D2 D1 D4 D3 D6 - 1 -0.00299 -0.00299 -0.00286 -0.00286 -0.00273 - RFO step: Lambda0=8.139569395D-09 Lambda=-7.20314287D-08. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.304 - Iteration 1 RMS(Cart)= 0.00967749 RMS(Int)= 0.00000516 - Iteration 2 RMS(Cart)= 0.00001785 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.05D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83541 -0.00000 0.00000 -0.00000 -0.00000 2.83541 - R2 2.07063 -0.00000 0.00000 -0.00000 -0.00000 2.07063 - R3 2.06462 -0.00000 0.00000 -0.00000 -0.00000 2.06462 - R4 2.07063 -0.00000 0.00000 -0.00000 -0.00000 2.07063 - R5 2.51215 0.00000 0.00000 -0.00000 -0.00000 2.51215 - R6 2.05764 -0.00000 0.00000 -0.00000 -0.00000 2.05764 - R7 2.05260 -0.00000 0.00000 -0.00000 -0.00000 2.05260 - R8 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 - R9 11.13684 0.00000 0.00000 0.04998 0.04998 11.18681 - A1 1.93829 -0.00000 0.00000 -0.00000 -0.00000 1.93829 - A2 1.94693 -0.00000 0.00000 -0.00000 -0.00000 1.94693 - A3 1.93827 0.00000 0.00000 0.00000 0.00000 1.93828 - A4 1.88837 0.00000 0.00000 0.00000 0.00000 1.88837 - A5 1.86044 -0.00000 0.00000 -0.00000 -0.00000 1.86043 - A6 1.88837 -0.00000 0.00000 -0.00000 -0.00000 1.88836 - A7 2.18691 -0.00000 0.00000 -0.00000 -0.00000 2.18691 - A8 2.02319 0.00000 0.00000 0.00000 0.00000 2.02319 - A9 2.07308 -0.00000 0.00000 -0.00000 -0.00000 2.07308 - A10 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 - A11 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 - A12 2.03761 -0.00000 0.00000 -0.00000 -0.00000 2.03761 - A13 2.52586 0.00000 0.00000 0.00069 0.00069 2.52655 - D1 -2.10823 0.00000 0.00000 0.00001 0.00001 -2.10822 - D2 1.03339 0.00000 0.00000 0.00001 0.00001 1.03339 - D3 -0.00015 0.00000 0.00000 0.00001 0.00001 -0.00014 - D4 3.14146 0.00000 0.00000 0.00001 0.00001 3.14147 - D5 2.10790 0.00000 0.00000 0.00001 0.00001 2.10791 - D6 -1.03367 0.00000 0.00000 0.00001 0.00001 -1.03366 - D7 -1.63923 0.00000 0.00000 -0.00764 -0.00764 -1.64687 - D8 2.53047 0.00000 0.00000 -0.00764 -0.00764 2.52283 - D9 0.50302 0.00000 0.00000 -0.00764 -0.00764 0.49538 - D10 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 - D11 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 - D12 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 - D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - Item Value Threshold Converged? - Maximum Force 0.000001 0.000015 YES - RMS Force 0.000000 0.000010 YES - Maximum Displacement 0.040474 0.000060 NO - RMS Displacement 0.009685 0.000040 NO - Predicted change in Energy=-1.600579D-08 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:08:57 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.341156 -0.720681 -0.314972 - 2 6 0 -0.216728 -0.752249 1.077532 - 3 6 0 -1.504454 -0.650714 1.391673 - 4 1 0 0.889386 -1.642227 -0.540405 - 5 1 0 -0.448216 -0.602145 -1.060962 - 6 1 0 1.052445 0.104043 -0.435479 - 7 1 0 0.510846 -0.868485 1.879241 - 8 1 0 1.688779 5.723231 -2.185887 - 9 1 0 -2.268706 -0.533372 0.628810 - 10 1 0 -1.843212 -0.680922 2.421116 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500433 0.000000 - 3 C 2.514718 1.329373 0.000000 - 4 H 1.095730 2.152503 3.232104 0.000000 - 5 H 1.092547 2.156218 2.670846 1.772549 0.000000 - 6 H 1.095730 2.152496 3.232008 1.757002 1.772544 - 7 H 2.205723 1.088858 2.084846 2.568396 3.104116 - 8 H 6.844005 7.497513 7.976393 7.589242 6.770715 - 9 H 2.781580 2.111841 1.086190 3.545444 2.484803 - 10 H 3.501317 2.110866 1.084169 4.142681 3.751945 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568477 0.000000 - 8 H 5.919807 7.833487 0.000000 - 9 H 3.545286 3.066234 7.920182 0.000000 - 10 H 4.142600 2.422890 8.643646 1.848020 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 4.00D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.634689 -0.919728 0.199025 - 2 6 0 0.441601 -0.088519 -0.435003 - 3 6 0 1.167403 0.834173 0.188763 - 4 1 0 -0.405939 -1.988256 0.118124 - 5 1 0 -0.758790 -0.676543 1.256910 - 6 1 0 -1.596908 -0.766846 -0.302359 - 7 1 0 0.625264 -0.273561 -1.492187 - 8 1 0 -6.664485 2.291814 -0.210813 - 9 1 0 1.022534 1.055772 1.242194 - 10 1 0 1.932438 1.402062 -0.328581 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.9382932 5.8291453 4.6740590 - Leave Link 202 at Sat Jun 26 11:08:57 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.4504736613 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:08:57 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 98 98 98 98 98 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:08:57 2021, MaxMem= 3355443200 cpu: 1.2 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:08:57 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 0.999999 0.000503 0.000028 -0.001141 Ang= 0.14 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462764886582 - Leave Link 401 at Sat Jun 26 11:08:57 2021, MaxMem= 3355443200 cpu: 2.7 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446214485880 - DIIS: error= 1.48D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446214485880 IErMin= 1 ErrMin= 1.48D-04 - ErrMax= 1.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-06 BMatP= 5.29D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.48D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=1.26D-05 MaxDP=1.43D-04 OVMax= 8.07D-04 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446217117152 Delta-E= -0.000002631272 Rises=F Damp=F - DIIS: error= 2.13D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446217117152 IErMin= 2 ErrMin= 2.13D-05 - ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-08 BMatP= 5.29D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.841D-01 0.108D+01 - Coeff: -0.841D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.227 Goal= None Shift= 0.000 - RMSDP=2.18D-06 MaxDP=2.24D-05 DE=-2.63D-06 OVMax= 1.48D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446206093058 Delta-E= 0.000011024094 Rises=F Damp=F - DIIS: error= 3.10D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446206093058 IErMin= 1 ErrMin= 3.10D-06 - ErrMax= 3.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-09 BMatP= 2.96D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.228 Goal= None Shift= 0.000 - RMSDP=2.18D-06 MaxDP=2.24D-05 DE= 1.10D-05 OVMax= 1.73D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446206094313 Delta-E= -0.000000001255 Rises=F Damp=F - DIIS: error= 1.92D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446206094313 IErMin= 2 ErrMin= 1.92D-06 - ErrMax= 1.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.02D-10 BMatP= 2.96D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.220D+00 0.780D+00 - Coeff: 0.220D+00 0.780D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.228 Goal= None Shift= 0.000 - RMSDP=1.74D-07 MaxDP=3.80D-06 DE=-1.26D-09 OVMax= 1.26D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446206094307 Delta-E= 0.000000000006 Rises=F Damp=F - DIIS: error= 2.43D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -118.446206094313 IErMin= 2 ErrMin= 1.92D-06 - ErrMax= 2.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-10 BMatP= 6.02D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.237D-03 0.511D+00 0.489D+00 - Coeff: 0.237D-03 0.511D+00 0.489D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.228 Goal= None Shift= 0.000 - RMSDP=9.81D-08 MaxDP=2.02D-06 DE= 6.25D-12 OVMax= 8.30D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446206094471 Delta-E= -0.000000000164 Rises=F Damp=F - DIIS: error= 3.75D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446206094471 IErMin= 4 ErrMin= 3.75D-07 - ErrMax= 3.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-11 BMatP= 6.02D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.194D-01 0.176D+00 0.246D+00 0.598D+00 - Coeff: -0.194D-01 0.176D+00 0.246D+00 0.598D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.228 Goal= None Shift= 0.000 - RMSDP=2.20D-08 MaxDP=5.01D-07 DE=-1.64D-10 OVMax= 1.31D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446206094477 Delta-E= -0.000000000007 Rises=F Damp=F - DIIS: error= 5.29D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446206094477 IErMin= 5 ErrMin= 5.29D-08 - ErrMax= 5.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-12 BMatP= 2.77D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.794D-02 0.476D-01 0.829D-01 0.266D+00 0.611D+00 - Coeff: -0.794D-02 0.476D-01 0.829D-01 0.266D+00 0.611D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.228 Goal= None Shift= 0.000 - RMSDP=4.93D-09 MaxDP=1.30D-07 DE=-6.74D-12 OVMax= 1.74D-07 - - SCF Done: E(UB3LYP) = -118.446206094 A.U. after 7 cycles - NFock= 7 Conv=0.49D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178487923307D+02 PE=-4.187221469811D+02 EE= 1.099766748947D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:09:01 2021, MaxMem= 3355443200 cpu: 34.5 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:09:01 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:09:02 2021, MaxMem= 3355443200 cpu: 3.7 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:09:02 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:09:03 2021, MaxMem= 3355443200 cpu: 12.9 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.00752863D-01-1.07430988D-01-2.69904406D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000000030 0.000000255 0.000000078 - 2 6 0.000000406 -0.000000127 0.000000284 - 3 6 -0.000000452 0.000000071 0.000000033 - 4 1 0.000000130 0.000000379 0.000000271 - 5 1 0.000000521 -0.000000027 0.000000582 - 6 1 -0.000000262 -0.000000747 -0.000000284 - 7 1 -0.000000599 0.000000155 -0.000000432 - 8 1 0.000000043 0.000000329 -0.000000048 - 9 1 0.000000237 -0.000000307 0.000000413 - 10 1 -0.000000053 0.000000019 -0.000000898 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000000898 RMS 0.000000361 - Leave Link 716 at Sat Jun 26 11:09:03 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000000766 RMS 0.000000324 - Search for a saddle point. - Step number 69 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 58 59 60 61 62 - 63 64 65 66 67 - 69 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00012 0.00000 0.00001 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14290 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34114 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 0.98222 0.10803 0.10790 0.10781 -0.01617 - D2 D1 D4 D3 D6 - 1 -0.00298 -0.00298 -0.00286 -0.00286 -0.00272 - RFO step: Lambda0=4.075735023D-09 Lambda=-5.20121763D-08. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.333 - Iteration 1 RMS(Cart)= 0.01005296 RMS(Int)= 0.00000447 - Iteration 2 RMS(Cart)= 0.00001868 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.11D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83541 -0.00000 0.00000 -0.00000 -0.00000 2.83541 - R2 2.07063 -0.00000 0.00000 -0.00000 -0.00000 2.07063 - R3 2.06462 -0.00000 0.00000 -0.00000 -0.00000 2.06461 - R4 2.07063 -0.00000 0.00000 -0.00000 -0.00000 2.07063 - R5 2.51215 0.00000 0.00000 -0.00000 -0.00000 2.51215 - R6 2.05764 -0.00000 0.00000 -0.00000 -0.00000 2.05764 - R7 2.05260 -0.00000 0.00000 -0.00000 -0.00000 2.05260 - R8 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 - R9 11.18681 0.00000 0.00000 0.04996 0.04996 11.23677 - A1 1.93829 -0.00000 0.00000 -0.00000 -0.00000 1.93829 - A2 1.94693 -0.00000 0.00000 -0.00000 -0.00000 1.94693 - A3 1.93828 0.00000 0.00000 0.00000 0.00000 1.93828 - A4 1.88837 0.00000 0.00000 0.00000 0.00000 1.88837 - A5 1.86043 -0.00000 0.00000 -0.00000 -0.00000 1.86043 - A6 1.88836 -0.00000 0.00000 -0.00000 -0.00000 1.88836 - A7 2.18691 -0.00000 0.00000 -0.00000 -0.00000 2.18691 - A8 2.02319 0.00000 0.00000 0.00000 0.00000 2.02319 - A9 2.07308 -0.00000 0.00000 0.00000 0.00000 2.07308 - A10 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 - A11 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 - A12 2.03761 -0.00000 0.00000 -0.00000 -0.00000 2.03761 - A13 2.52655 0.00000 0.00000 0.00150 0.00150 2.52804 - D1 -2.10822 0.00000 0.00000 0.00000 0.00000 -2.10822 - D2 1.03339 0.00000 0.00000 -0.00000 -0.00000 1.03339 - D3 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 - D4 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 - D5 2.10791 0.00000 0.00000 0.00000 0.00000 2.10791 - D6 -1.03366 0.00000 0.00000 -0.00000 -0.00000 -1.03366 - D7 -1.64687 0.00000 0.00000 -0.00792 -0.00792 -1.65480 - D8 2.52283 0.00000 0.00000 -0.00792 -0.00792 2.51490 - D9 0.49538 0.00000 0.00000 -0.00792 -0.00792 0.48746 - D10 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 - D11 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 - D12 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 - D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - Item Value Threshold Converged? - Maximum Force 0.000001 0.000015 YES - RMS Force 0.000000 0.000010 YES - Maximum Displacement 0.041055 0.000060 NO - RMS Displacement 0.010061 0.000040 NO - Predicted change in Energy=-1.302305D-08 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:09:03 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.340047 -0.720530 -0.313304 - 2 6 0 -0.217938 -0.755676 1.079074 - 3 6 0 -1.505778 -0.655916 1.393319 - 4 1 0 0.889065 -1.641112 -0.540745 - 5 1 0 -0.449354 -0.600984 -1.059101 - 6 1 0 1.050660 0.105053 -0.431903 - 7 1 0 0.509658 -0.873098 1.880589 - 8 1 0 1.699598 5.744956 -2.200570 - 9 1 0 -2.270056 -0.537506 0.630649 - 10 1 0 -1.844605 -0.688709 2.422659 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500433 0.000000 - 3 C 2.514718 1.329373 0.000000 - 4 H 1.095729 2.152503 3.232103 0.000000 - 5 H 1.092547 2.156217 2.670845 1.772548 0.000000 - 6 H 1.095730 2.152497 3.232009 1.757001 1.772543 - 7 H 2.205722 1.088857 2.084845 2.568395 3.104114 - 8 H 6.871147 7.529358 8.010096 7.613540 6.796463 - 9 H 2.781579 2.111841 1.086190 3.545442 2.484802 - 10 H 3.501316 2.110865 1.084168 4.142679 3.751943 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568478 0.000000 - 8 H 5.946244 7.865778 0.000000 - 9 H 3.545286 3.066232 7.952565 0.000000 - 10 H 4.142601 2.422889 8.679152 1.848018 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 3.79D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.633013 -0.919317 0.199429 - 2 6 0 0.443486 -0.088561 -0.434836 - 3 6 0 1.168346 0.835331 0.188249 - 4 1 0 -0.403739 -1.987862 0.120262 - 5 1 0 -0.758153 -0.674668 1.256853 - 6 1 0 -1.594853 -0.767563 -0.303023 - 7 1 0 0.628165 -0.275040 -1.491591 - 8 1 0 -6.700385 2.279237 -0.211556 - 9 1 0 1.022451 1.058377 1.241232 - 10 1 0 1.933599 1.402802 -0.329230 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.9457397 5.7976569 4.6543398 - Leave Link 202 at Sat Jun 26 11:09:03 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.4434774222 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:09:03 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 98 98 98 98 98 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:09:04 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:09:04 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.999999 0.000415 -0.000019 -0.001064 Ang= 0.13 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462765401402 - Leave Link 401 at Sat Jun 26 11:09:04 2021, MaxMem= 3355443200 cpu: 2.6 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446214384339 - DIIS: error= 1.52D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446214384339 IErMin= 1 ErrMin= 1.52D-04 - ErrMax= 1.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-06 BMatP= 5.62D-06 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=1.32D-05 MaxDP=1.47D-04 OVMax= 7.10D-04 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446217145933 Delta-E= -0.000002761594 Rises=F Damp=F - DIIS: error= 2.01D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446217145933 IErMin= 2 ErrMin= 2.01D-05 - ErrMax= 2.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-08 BMatP= 5.62D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.826D-01 0.108D+01 - Coeff: -0.826D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.227 Goal= None Shift= 0.000 - RMSDP=2.12D-06 MaxDP=2.38D-05 DE=-2.76D-06 OVMax= 1.28D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446206102688 Delta-E= 0.000011043244 Rises=F Damp=F - DIIS: error= 3.09D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446206102688 IErMin= 1 ErrMin= 3.09D-06 - ErrMax= 3.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-09 BMatP= 3.22D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.228 Goal= None Shift= 0.000 - RMSDP=2.12D-06 MaxDP=2.38D-05 DE= 1.10D-05 OVMax= 1.94D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446206103877 Delta-E= -0.000000001188 Rises=F Damp=F - DIIS: error= 2.82D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446206103877 IErMin= 2 ErrMin= 2.82D-06 - ErrMax= 2.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 3.22D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.314D+00 0.686D+00 - Coeff: 0.314D+00 0.686D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.228 Goal= None Shift= 0.000 - RMSDP=2.10D-07 MaxDP=4.58D-06 DE=-1.19D-09 OVMax= 1.64D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446206103947 Delta-E= -0.000000000071 Rises=F Damp=F - DIIS: error= 2.81D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446206103947 IErMin= 3 ErrMin= 2.81D-06 - ErrMax= 2.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.64D-10 BMatP= 1.12D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.138D-01 0.464D+00 0.523D+00 - Coeff: 0.138D-01 0.464D+00 0.523D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.228 Goal= None Shift= 0.000 - RMSDP=1.12D-07 MaxDP=2.09D-06 DE=-7.08D-11 OVMax= 9.41D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446206104167 Delta-E= -0.000000000220 Rises=F Damp=F - DIIS: error= 3.27D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446206104167 IErMin= 4 ErrMin= 3.27D-07 - ErrMax= 3.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-11 BMatP= 8.64D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.190D-01 0.150D+00 0.241D+00 0.628D+00 - Coeff: -0.190D-01 0.150D+00 0.241D+00 0.628D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.228 Goal= None Shift= 0.000 - RMSDP=2.29D-08 MaxDP=5.29D-07 DE=-2.20D-10 OVMax= 1.20D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446206104174 Delta-E= -0.000000000007 Rises=F Damp=F - DIIS: error= 5.84D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446206104174 IErMin= 5 ErrMin= 5.84D-08 - ErrMax= 5.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-12 BMatP= 2.83D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.853D-02 0.418D-01 0.821D-01 0.285D+00 0.600D+00 - Coeff: -0.853D-02 0.418D-01 0.821D-01 0.285D+00 0.600D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.228 Goal= None Shift= 0.000 - RMSDP=5.34D-09 MaxDP=1.35D-07 DE=-7.22D-12 OVMax= 1.82D-07 - - SCF Done: E(UB3LYP) = -118.446206104 A.U. after 7 cycles - NFock= 7 Conv=0.53D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178487980893D+02 PE=-4.187081530269D+02 EE= 1.099696714113D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:09:08 2021, MaxMem= 3355443200 cpu: 34.0 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:09:08 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:09:08 2021, MaxMem= 3355443200 cpu: 3.5 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:09:08 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:09:10 2021, MaxMem= 3355443200 cpu: 12.2 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.00681402D-01-1.07514375D-01-2.69251569D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000000005 0.000000159 0.000000231 - 2 6 0.000000136 -0.000000049 -0.000000046 - 3 6 -0.000000082 0.000000017 -0.000000056 - 4 1 0.000000202 0.000000127 0.000000181 - 5 1 0.000000227 -0.000000017 0.000000244 - 6 1 -0.000000021 -0.000000411 -0.000000113 - 7 1 -0.000000236 0.000000111 -0.000000050 - 8 1 0.000000035 0.000000272 -0.000000033 - 9 1 -0.000000078 -0.000000201 -0.000000029 - 10 1 -0.000000188 -0.000000008 -0.000000328 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000000411 RMS 0.000000167 - Leave Link 716 at Sat Jun 26 11:09:10 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000000476 RMS 0.000000152 - Search for a saddle point. - Step number 70 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 59 60 61 62 63 - 64 65 66 67 68 - 69 70 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00012 0.00000 0.00001 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14290 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34113 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 0.98221 0.10805 0.10792 0.10783 -0.01618 - D2 D1 D4 D3 D6 - 1 -0.00298 -0.00298 -0.00286 -0.00286 -0.00272 - RFO step: Lambda0=1.811941030D-09 Lambda=-6.31041115D-08. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.232 - Iteration 1 RMS(Cart)= 0.01070618 RMS(Int)= 0.00000551 - Iteration 2 RMS(Cart)= 0.00002184 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.19D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83541 -0.00000 0.00000 -0.00000 -0.00000 2.83541 - R2 2.07063 -0.00000 0.00000 -0.00000 -0.00000 2.07063 - R3 2.06461 -0.00000 0.00000 -0.00000 -0.00000 2.06461 - R4 2.07063 -0.00000 0.00000 -0.00000 -0.00000 2.07063 - R5 2.51215 0.00000 0.00000 -0.00000 -0.00000 2.51215 - R6 2.05764 -0.00000 0.00000 -0.00000 -0.00000 2.05764 - R7 2.05260 -0.00000 0.00000 -0.00000 -0.00000 2.05260 - R8 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 - R9 11.23677 0.00000 0.00000 0.04991 0.04991 11.28668 - A1 1.93829 -0.00000 0.00000 -0.00000 -0.00000 1.93829 - A2 1.94693 -0.00000 0.00000 -0.00000 -0.00000 1.94693 - A3 1.93828 0.00000 0.00000 0.00000 0.00000 1.93828 - A4 1.88837 0.00000 0.00000 0.00000 0.00000 1.88837 - A5 1.86043 -0.00000 0.00000 -0.00000 -0.00000 1.86043 - A6 1.88836 0.00000 0.00000 -0.00000 -0.00000 1.88836 - A7 2.18691 0.00000 0.00000 -0.00000 -0.00000 2.18691 - A8 2.02319 0.00000 0.00000 0.00000 0.00000 2.02319 - A9 2.07308 -0.00000 0.00000 0.00000 0.00000 2.07308 - A10 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 - A11 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 - A12 2.03761 -0.00000 0.00000 -0.00000 -0.00000 2.03761 - A13 2.52804 0.00000 0.00000 0.00271 0.00271 2.53075 - D1 -2.10822 0.00000 0.00000 -0.00000 -0.00000 -2.10822 - D2 1.03339 0.00000 0.00000 -0.00000 -0.00000 1.03339 - D3 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00015 - D4 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14146 - D5 2.10791 0.00000 0.00000 -0.00000 -0.00000 2.10791 - D6 -1.03366 0.00000 0.00000 -0.00000 -0.00000 -1.03367 - D7 -1.65480 0.00000 0.00000 -0.00845 -0.00845 -1.66325 - D8 2.51490 0.00000 0.00000 -0.00845 -0.00845 2.50646 - D9 0.48746 0.00000 0.00000 -0.00845 -0.00845 0.47901 - D10 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 - D11 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 - D12 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 - D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - Item Value Threshold Converged? - Maximum Force 0.000000 0.000015 YES - RMS Force 0.000000 0.000010 YES - Maximum Displacement 0.041908 0.000060 NO - RMS Displacement 0.010714 0.000040 NO - Predicted change in Energy=-1.196702D-08 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:09:10 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.338625 -0.719929 -0.311651 - 2 6 0 -0.219231 -0.758960 1.080675 - 3 6 0 -1.507217 -0.661988 1.395192 - 4 1 0 0.889148 -1.639119 -0.541078 - 5 1 0 -0.451010 -0.600096 -1.057154 - 6 1 0 1.047870 0.107074 -0.428526 - 7 1 0 0.508596 -0.876894 1.881903 - 8 1 0 1.712181 5.767133 -2.215982 - 9 1 0 -2.271727 -0.543210 0.632812 - 10 1 0 -1.845939 -0.697532 2.424475 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500433 0.000000 - 3 C 2.514718 1.329373 0.000000 - 4 H 1.095729 2.152502 3.232103 0.000000 - 5 H 1.092546 2.156217 2.670844 1.772548 0.000000 - 6 H 1.095729 2.152498 3.232008 1.757000 1.772541 - 7 H 2.205722 1.088857 2.084845 2.568393 3.104113 - 8 H 6.898921 7.562287 8.046037 7.637752 6.823773 - 9 H 2.781579 2.111840 1.086189 3.545443 2.484801 - 10 H 3.501315 2.110865 1.084167 4.142679 3.751941 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568480 0.000000 - 8 H 5.972653 7.898378 0.000000 - 9 H 3.545284 3.066231 7.987965 0.000000 - 10 H 4.142600 2.422889 8.716992 1.848017 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 3.52D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.631714 -0.918416 0.199791 - 2 6 0 0.445170 -0.088402 -0.434791 - 3 6 0 1.170073 0.835786 0.187805 - 4 1 0 -0.402678 -1.987076 0.121495 - 5 1 0 -0.757098 -0.672940 1.256994 - 6 1 0 -1.593373 -0.766807 -0.303050 - 7 1 0 0.630109 -0.275724 -1.491350 - 8 1 0 -6.737676 2.266402 -0.211619 - 9 1 0 1.023928 1.059663 1.240576 - 10 1 0 1.935613 1.402679 -0.329881 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.9630622 5.7629376 4.6339845 - Leave Link 202 at Sat Jun 26 11:09:10 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.4362632950 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:09:10 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 98 98 98 98 98 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:09:10 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:09:10 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999999 0.000288 -0.000086 -0.000957 Ang= 0.11 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462765825010 - Leave Link 401 at Sat Jun 26 11:09:11 2021, MaxMem= 3355443200 cpu: 2.6 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446213382321 - DIIS: error= 1.88D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446213382321 IErMin= 1 ErrMin= 1.88D-04 - ErrMax= 1.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.81D-06 BMatP= 7.81D-06 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.88D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=1.57D-05 MaxDP=1.95D-04 OVMax= 6.45D-04 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446217127866 Delta-E= -0.000003745545 Rises=F Damp=F - DIIS: error= 1.85D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446217127866 IErMin= 2 ErrMin= 1.85D-05 - ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-08 BMatP= 7.81D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.804D-01 0.108D+01 - Coeff: -0.804D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.227 Goal= None Shift= 0.000 - RMSDP=2.28D-06 MaxDP=2.59D-05 DE=-3.75D-06 OVMax= 1.10D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446206111666 Delta-E= 0.000011016200 Rises=F Damp=F - DIIS: error= 3.11D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446206111666 IErMin= 1 ErrMin= 3.11D-06 - ErrMax= 3.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-09 BMatP= 3.90D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.228 Goal= None Shift= 0.000 - RMSDP=2.28D-06 MaxDP=2.59D-05 DE= 1.10D-05 OVMax= 2.36D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446206112787 Delta-E= -0.000000001122 Rises=F Damp=F - DIIS: error= 4.23D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446206112787 IErMin= 1 ErrMin= 3.11D-06 - ErrMax= 4.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-09 BMatP= 3.90D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.412D+00 0.588D+00 - Coeff: 0.412D+00 0.588D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.228 Goal= None Shift= 0.000 - RMSDP=2.61D-07 MaxDP=5.62D-06 DE=-1.12D-09 OVMax= 2.11D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446206113128 Delta-E= -0.000000000340 Rises=F Damp=F - DIIS: error= 3.02D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446206113128 IErMin= 3 ErrMin= 3.02D-06 - ErrMax= 3.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.98D-10 BMatP= 2.32D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.321D-01 0.390D+00 0.577D+00 - Coeff: 0.321D-01 0.390D+00 0.577D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.228 Goal= None Shift= 0.000 - RMSDP=1.25D-07 MaxDP=2.05D-06 DE=-3.40D-10 OVMax= 1.01D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446206113383 Delta-E= -0.000000000256 Rises=F Damp=F - DIIS: error= 3.26D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446206113383 IErMin= 4 ErrMin= 3.26D-07 - ErrMax= 3.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-11 BMatP= 9.98D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.190D-01 0.114D+00 0.246D+00 0.659D+00 - Coeff: -0.190D-01 0.114D+00 0.246D+00 0.659D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.228 Goal= None Shift= 0.000 - RMSDP=2.51D-08 MaxDP=5.86D-07 DE=-2.56D-10 OVMax= 1.16D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446206113391 Delta-E= -0.000000000007 Rises=F Damp=F - DIIS: error= 6.87D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446206113391 IErMin= 5 ErrMin= 6.87D-08 - ErrMax= 6.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-12 BMatP= 3.20D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.962D-02 0.305D-01 0.834D-01 0.306D+00 0.590D+00 - Coeff: -0.962D-02 0.305D-01 0.834D-01 0.306D+00 0.590D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.228 Goal= None Shift= 0.000 - RMSDP=6.23D-09 MaxDP=1.53D-07 DE=-7.16D-12 OVMax= 2.04D-07 - - SCF Done: E(UB3LYP) = -118.446206113 A.U. after 7 cycles - NFock= 7 Conv=0.62D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178488030852D+02 PE=-4.186937211564D+02 EE= 1.099624486628D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:09:14 2021, MaxMem= 3355443200 cpu: 33.0 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:09:14 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:09:15 2021, MaxMem= 3355443200 cpu: 3.4 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:09:15 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:09:16 2021, MaxMem= 3355443200 cpu: 13.5 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.00697901D-01-1.07512215D-01-2.68725469D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000000031 0.000000098 0.000000402 - 2 6 -0.000000077 0.000000008 -0.000000326 - 3 6 0.000000255 -0.000000022 -0.000000134 - 4 1 0.000000284 -0.000000085 0.000000108 - 5 1 -0.000000021 -0.000000017 -0.000000025 - 6 1 0.000000187 -0.000000175 -0.000000011 - 7 1 0.000000067 0.000000087 0.000000275 - 8 1 0.000000035 0.000000247 -0.000000033 - 9 1 -0.000000382 -0.000000119 -0.000000404 - 10 1 -0.000000318 -0.000000022 0.000000149 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000000404 RMS 0.000000194 - Leave Link 716 at Sat Jun 26 11:09:16 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000000417 RMS 0.000000150 - Search for a saddle point. - Step number 71 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 60 61 62 63 64 - 65 66 67 68 69 - 70 71 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00012 0.00000 0.00001 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14290 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34114 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 0.98193 0.10868 0.10854 0.10845 -0.02033 - D2 D1 D4 D3 D6 - 1 -0.00298 -0.00298 -0.00286 -0.00286 -0.00272 - RFO step: Lambda0=9.052722192D-10 Lambda=-9.33624767D-08. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.130 - Iteration 1 RMS(Cart)= 0.01041546 RMS(Int)= 0.00000495 - Iteration 2 RMS(Cart)= 0.00001788 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.21D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83541 -0.00000 0.00000 0.00000 0.00000 2.83541 - R2 2.07063 0.00000 0.00000 -0.00000 -0.00000 2.07063 - R3 2.06461 0.00000 0.00000 -0.00000 -0.00000 2.06461 - R4 2.07063 0.00000 0.00000 -0.00000 -0.00000 2.07063 - R5 2.51215 0.00000 0.00000 -0.00000 -0.00000 2.51215 - R6 2.05764 0.00000 0.00000 -0.00000 -0.00000 2.05764 - R7 2.05260 0.00000 0.00000 -0.00000 -0.00000 2.05260 - R8 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 - R9 11.28668 0.00000 0.00000 0.04989 0.04989 11.33657 - A1 1.93829 0.00000 0.00000 0.00000 0.00000 1.93829 - A2 1.94693 -0.00000 0.00000 0.00000 0.00000 1.94693 - A3 1.93828 0.00000 0.00000 0.00000 0.00000 1.93828 - A4 1.88837 0.00000 0.00000 0.00000 0.00000 1.88837 - A5 1.86043 -0.00000 0.00000 -0.00000 -0.00000 1.86043 - A6 1.88836 0.00000 0.00000 -0.00000 -0.00000 1.88836 - A7 2.18691 0.00000 0.00000 -0.00000 -0.00000 2.18691 - A8 2.02319 -0.00000 0.00000 0.00000 0.00000 2.02319 - A9 2.07308 -0.00000 0.00000 0.00000 0.00000 2.07308 - A10 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 - A11 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 - A12 2.03761 -0.00000 0.00000 -0.00000 -0.00000 2.03761 - A13 2.53075 0.00000 0.00000 0.00303 0.00303 2.53378 - D1 -2.10822 0.00000 0.00000 -0.00000 -0.00000 -2.10822 - D2 1.03339 0.00000 0.00000 -0.00000 -0.00000 1.03339 - D3 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 - D4 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 - D5 2.10791 0.00000 0.00000 -0.00000 -0.00000 2.10791 - D6 -1.03367 0.00000 0.00000 -0.00000 -0.00000 -1.03367 - D7 -1.66325 0.00000 0.00000 -0.00708 -0.00708 -1.67033 - D8 2.50646 0.00000 0.00000 -0.00708 -0.00708 2.49937 - D9 0.47901 0.00000 0.00000 -0.00708 -0.00708 0.47193 - D10 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 - D11 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 - D12 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 - D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - Item Value Threshold Converged? - Maximum Force 0.000000 0.000015 YES - RMS Force 0.000000 0.000010 YES - Maximum Displacement 0.042107 0.000060 NO - RMS Displacement 0.010422 0.000040 NO - Predicted change in Energy=-1.173287D-08 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:09:16 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.337145 -0.719728 -0.310157 - 2 6 0 -0.220456 -0.761934 1.082179 - 3 6 0 -1.508573 -0.667770 1.397013 - 4 1 0 0.889293 -1.637566 -0.541087 - 5 1 0 -0.452802 -0.600156 -1.055370 - 6 1 0 1.044885 0.108732 -0.425834 - 7 1 0 0.507688 -0.879807 1.883128 - 8 1 0 1.724605 5.789415 -2.230406 - 9 1 0 -2.273396 -0.549180 0.634918 - 10 1 0 -1.847094 -0.705528 2.426283 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500433 0.000000 - 3 C 2.514717 1.329373 0.000000 - 4 H 1.095729 2.152502 3.232104 0.000000 - 5 H 1.092546 2.156217 2.670844 1.772547 0.000000 - 6 H 1.095729 2.152498 3.232008 1.757000 1.772541 - 7 H 2.205722 1.088856 2.084845 2.568393 3.104113 - 8 H 6.926857 7.594515 8.081266 7.662349 6.851893 - 9 H 2.781578 2.111840 1.086189 3.545444 2.484801 - 10 H 3.501315 2.110864 1.084167 4.142679 3.751941 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568481 0.000000 - 8 H 5.999055 7.929727 0.000000 - 9 H 3.545283 3.066231 8.023209 0.000000 - 10 H 4.142600 2.422889 8.753632 1.848016 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 3.41D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.630144 -0.917895 0.200022 - 2 6 0 0.446597 -0.087920 -0.434855 - 3 6 0 1.171637 0.836309 0.187520 - 4 1 0 -0.401126 -1.986560 0.121743 - 5 1 0 -0.755292 -0.672351 1.257237 - 6 1 0 -1.591916 -0.766319 -0.302613 - 7 1 0 0.631301 -0.275312 -1.491443 - 8 1 0 -6.774291 2.254155 -0.210977 - 9 1 0 1.025726 1.060255 1.240308 - 10 1 0 1.937061 1.403170 -0.330374 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.9753624 5.7297241 4.6140895 - Leave Link 202 at Sat Jun 26 11:09:16 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.4291692788 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:09:16 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 98 98 98 98 98 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:09:17 2021, MaxMem= 3355443200 cpu: 1.4 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:09:17 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 1.000000 0.000106 -0.000132 -0.000973 Ang= 0.11 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462766045317 - Leave Link 401 at Sat Jun 26 11:09:17 2021, MaxMem= 3355443200 cpu: 2.8 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446214029294 - DIIS: error= 1.67D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446214029294 IErMin= 1 ErrMin= 1.67D-04 - ErrMax= 1.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-06 BMatP= 6.57D-06 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.67D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=1.44D-05 MaxDP=1.90D-04 OVMax= 6.36D-04 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446217131090 Delta-E= -0.000003101796 Rises=F Damp=F - DIIS: error= 1.96D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446217131090 IErMin= 2 ErrMin= 1.96D-05 - ErrMax= 1.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-08 BMatP= 6.57D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.794D-01 0.108D+01 - Coeff: -0.794D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.227 Goal= None Shift= 0.000 - RMSDP=1.99D-06 MaxDP=2.34D-05 DE=-3.10D-06 OVMax= 1.08D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446206122517 Delta-E= 0.000011008572 Rises=F Damp=F - DIIS: error= 3.06D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446206122517 IErMin= 1 ErrMin= 3.06D-06 - ErrMax= 3.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-09 BMatP= 3.74D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.228 Goal= None Shift= 0.000 - RMSDP=1.99D-06 MaxDP=2.34D-05 DE= 1.10D-05 OVMax= 2.38D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446206123490 Delta-E= -0.000000000972 Rises=F Damp=F - DIIS: error= 4.43D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446206123490 IErMin= 1 ErrMin= 3.06D-06 - ErrMax= 4.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-09 BMatP= 3.74D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.430D+00 0.570D+00 - Coeff: 0.430D+00 0.570D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.228 Goal= None Shift= 0.000 - RMSDP=2.62D-07 MaxDP=5.70D-06 DE=-9.72D-10 OVMax= 2.15D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446206123881 Delta-E= -0.000000000391 Rises=F Damp=F - DIIS: error= 2.93D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446206123881 IErMin= 3 ErrMin= 2.93D-06 - ErrMax= 2.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.45D-10 BMatP= 2.47D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.249D-01 0.377D+00 0.598D+00 - Coeff: 0.249D-01 0.377D+00 0.598D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.228 Goal= None Shift= 0.000 - RMSDP=1.22D-07 MaxDP=1.95D-06 DE=-3.91D-10 OVMax= 9.73D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446206124124 Delta-E= -0.000000000242 Rises=F Damp=F - DIIS: error= 3.05D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446206124124 IErMin= 4 ErrMin= 3.05D-07 - ErrMax= 3.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-11 BMatP= 9.45D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.188D-01 0.117D+00 0.256D+00 0.646D+00 - Coeff: -0.188D-01 0.117D+00 0.256D+00 0.646D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.228 Goal= None Shift= 0.000 - RMSDP=2.38D-08 MaxDP=5.68D-07 DE=-2.42D-10 OVMax= 1.04D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446206124130 Delta-E= -0.000000000006 Rises=F Damp=F - DIIS: error= 6.78D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446206124130 IErMin= 5 ErrMin= 6.78D-08 - ErrMax= 6.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-12 BMatP= 2.89D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.912D-02 0.305D-01 0.830D-01 0.296D+00 0.600D+00 - Coeff: -0.912D-02 0.305D-01 0.830D-01 0.296D+00 0.600D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.228 Goal= None Shift= 0.000 - RMSDP=5.90D-09 MaxDP=1.43D-07 DE=-6.48D-12 OVMax= 1.97D-07 - - SCF Done: E(UB3LYP) = -118.446206124 A.U. after 7 cycles - NFock= 7 Conv=0.59D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178488046356D+02 PE=-4.186795279252D+02 EE= 1.099553478866D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:09:21 2021, MaxMem= 3355443200 cpu: 33.7 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:09:21 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:09:21 2021, MaxMem= 3355443200 cpu: 3.8 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:09:22 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:09:23 2021, MaxMem= 3355443200 cpu: 14.2 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.00701911D-01-1.07515863D-01-2.68426872D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000000040 0.000000081 0.000000449 - 2 6 -0.000000133 0.000000033 -0.000000427 - 3 6 0.000000344 -0.000000034 -0.000000157 - 4 1 0.000000313 -0.000000155 0.000000089 - 5 1 -0.000000100 -0.000000009 -0.000000099 - 6 1 0.000000246 -0.000000115 0.000000038 - 7 1 0.000000157 0.000000084 0.000000375 - 8 1 0.000000042 0.000000252 -0.000000045 - 9 1 -0.000000470 -0.000000105 -0.000000519 - 10 1 -0.000000360 -0.000000032 0.000000295 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000000519 RMS 0.000000241 - Leave Link 716 at Sat Jun 26 11:09:23 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000000558 RMS 0.000000189 - Search for a saddle point. - Step number 72 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 61 62 63 64 65 - 66 67 68 69 70 - 72 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00012 0.00000 0.00001 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14290 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34114 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 0.98214 0.10820 0.10806 0.10797 -0.01736 - D2 D1 D4 D3 D6 - 1 -0.00298 -0.00298 -0.00286 -0.00286 -0.00272 - RFO step: Lambda0=8.901715899D-10 Lambda=-2.03207644D-07. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.063 - Iteration 1 RMS(Cart)= 0.01073801 RMS(Int)= 0.00000611 - Iteration 2 RMS(Cart)= 0.00002083 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.22D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83541 -0.00000 0.00000 0.00000 0.00000 2.83541 - R2 2.07063 0.00000 0.00000 -0.00000 -0.00000 2.07063 - R3 2.06461 0.00000 0.00000 -0.00000 -0.00000 2.06461 - R4 2.07063 0.00000 0.00000 -0.00000 -0.00000 2.07063 - R5 2.51215 0.00000 0.00000 -0.00000 -0.00000 2.51215 - R6 2.05764 0.00000 0.00000 -0.00000 -0.00000 2.05764 - R7 2.05260 0.00000 0.00000 -0.00000 -0.00000 2.05260 - R8 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 - R9 11.33657 0.00000 0.00000 0.04987 0.04987 11.38645 - A1 1.93829 0.00000 0.00000 0.00000 0.00000 1.93829 - A2 1.94693 -0.00000 0.00000 0.00000 0.00000 1.94693 - A3 1.93828 0.00000 0.00000 0.00000 0.00000 1.93828 - A4 1.88837 0.00000 0.00000 0.00000 0.00000 1.88837 - A5 1.86043 -0.00000 0.00000 -0.00000 -0.00000 1.86043 - A6 1.88836 0.00000 0.00000 -0.00000 -0.00000 1.88836 - A7 2.18691 0.00000 0.00000 -0.00000 -0.00000 2.18691 - A8 2.02319 -0.00000 0.00000 -0.00000 -0.00000 2.02319 - A9 2.07308 -0.00000 0.00000 0.00000 0.00000 2.07308 - A10 2.12216 0.00000 0.00000 -0.00000 -0.00000 2.12216 - A11 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 - A12 2.03761 -0.00000 0.00000 0.00000 0.00000 2.03761 - A13 2.53378 0.00000 0.00000 0.00328 0.00328 2.53706 - D1 -2.10822 0.00000 0.00000 -0.00000 -0.00000 -2.10822 - D2 1.03339 0.00000 0.00000 -0.00000 -0.00000 1.03338 - D3 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 - D4 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 - D5 2.10791 0.00000 0.00000 -0.00000 -0.00000 2.10791 - D6 -1.03367 0.00000 0.00000 -0.00000 -0.00000 -1.03367 - D7 -1.67033 0.00000 0.00000 -0.00779 -0.00779 -1.67812 - D8 2.49937 0.00000 0.00000 -0.00779 -0.00779 2.49159 - D9 0.47193 0.00000 0.00000 -0.00779 -0.00779 0.46414 - D10 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 - D11 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 - D12 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 - D13 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 - Item Value Threshold Converged? - Maximum Force 0.000001 0.000015 YES - RMS Force 0.000000 0.000010 YES - Maximum Displacement 0.042233 0.000060 NO - RMS Displacement 0.010745 0.000040 NO - Predicted change in Energy=-1.309023D-08 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:09:23 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.335573 -0.719228 -0.308610 - 2 6 0 -0.221729 -0.764959 1.083733 - 3 6 0 -1.509987 -0.673947 1.398920 - 4 1 0 0.889545 -1.635545 -0.541202 - 5 1 0 -0.454727 -0.599976 -1.053499 - 6 1 0 1.041614 0.110863 -0.422967 - 7 1 0 0.506774 -0.882736 1.884370 - 8 1 0 1.737671 5.811764 -2.245397 - 9 1 0 -2.275164 -0.555595 0.637145 - 10 1 0 -1.848274 -0.714163 2.428174 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500433 0.000000 - 3 C 2.514717 1.329373 0.000000 - 4 H 1.095729 2.152502 3.232104 0.000000 - 5 H 1.092546 2.156217 2.670844 1.772547 0.000000 - 6 H 1.095729 2.152498 3.232007 1.756999 1.772541 - 7 H 2.205722 1.088856 2.084845 2.568392 3.104113 - 8 H 6.954917 7.627296 8.117436 7.686743 6.880235 - 9 H 2.781578 2.111840 1.086188 3.545444 2.484801 - 10 H 3.501314 2.110864 1.084167 4.142679 3.751941 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568482 0.000000 - 8 H 6.025447 7.961559 0.000000 - 9 H 3.545281 3.066230 8.059475 0.000000 - 10 H 4.142599 2.422889 8.791415 1.848016 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 3.29D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.628854 -0.917030 0.200285 - 2 6 0 0.448037 -0.087501 -0.434921 - 3 6 0 1.173569 0.836510 0.187203 - 4 1 0 -0.400249 -1.985785 0.122031 - 5 1 0 -0.753651 -0.671359 1.257511 - 6 1 0 -1.590694 -0.765138 -0.302126 - 7 1 0 0.632413 -0.275043 -1.491539 - 8 1 0 -6.811406 2.241813 -0.210366 - 9 1 0 1.027998 1.060592 1.240010 - 10 1 0 1.939075 1.403048 -0.330922 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.9935132 5.6951118 4.5939433 - Leave Link 202 at Sat Jun 26 11:09:23 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.4220293413 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:09:23 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 98 98 98 98 98 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:09:23 2021, MaxMem= 3355443200 cpu: 1.2 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:09:24 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 1.000000 0.000128 -0.000137 -0.000905 Ang= 0.11 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462766216556 - Leave Link 401 at Sat Jun 26 11:09:24 2021, MaxMem= 3355443200 cpu: 2.8 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446213198927 - DIIS: error= 1.87D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446213198927 IErMin= 1 ErrMin= 1.87D-04 - ErrMax= 1.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.25D-06 BMatP= 8.25D-06 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.87D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=1.62D-05 MaxDP=2.14D-04 OVMax= 7.14D-04 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446217093576 Delta-E= -0.000003894649 Rises=F Damp=F - DIIS: error= 2.21D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446217093576 IErMin= 2 ErrMin= 2.21D-05 - ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.21D-08 BMatP= 8.25D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.794D-01 0.108D+01 - Coeff: -0.794D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.227 Goal= None Shift= 0.000 - RMSDP=2.22D-06 MaxDP=2.63D-05 DE=-3.89D-06 OVMax= 1.21D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446206134574 Delta-E= 0.000010959002 Rises=F Damp=F - DIIS: error= 3.09D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446206134574 IErMin= 1 ErrMin= 3.09D-06 - ErrMax= 3.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-09 BMatP= 4.10D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.228 Goal= None Shift= 0.000 - RMSDP=2.22D-06 MaxDP=2.63D-05 DE= 1.10D-05 OVMax= 2.54D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446206135583 Delta-E= -0.000000001009 Rises=F Damp=F - DIIS: error= 4.85D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446206135583 IErMin= 1 ErrMin= 3.09D-06 - ErrMax= 4.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-09 BMatP= 4.10D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.445D+00 0.555D+00 - Coeff: 0.445D+00 0.555D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.228 Goal= None Shift= 0.000 - RMSDP=2.79D-07 MaxDP=6.03D-06 DE=-1.01D-09 OVMax= 2.29D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446206136087 Delta-E= -0.000000000504 Rises=F Damp=F - DIIS: error= 3.00D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446206136087 IErMin= 3 ErrMin= 3.00D-06 - ErrMax= 3.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.89D-10 BMatP= 2.95D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.328D-01 0.361D+00 0.606D+00 - Coeff: 0.328D-01 0.361D+00 0.606D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.228 Goal= None Shift= 0.000 - RMSDP=1.27D-07 MaxDP=2.03D-06 DE=-5.04D-10 OVMax= 9.97D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446206136340 Delta-E= -0.000000000254 Rises=F Damp=F - DIIS: error= 3.16D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446206136340 IErMin= 4 ErrMin= 3.16D-07 - ErrMax= 3.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-11 BMatP= 9.89D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.191D-01 0.105D+00 0.253D+00 0.661D+00 - Coeff: -0.191D-01 0.105D+00 0.253D+00 0.661D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.228 Goal= None Shift= 0.000 - RMSDP=2.52D-08 MaxDP=5.97D-07 DE=-2.54D-10 OVMax= 1.09D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446206136348 Delta-E= -0.000000000008 Rises=F Damp=F - DIIS: error= 7.29D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446206136348 IErMin= 5 ErrMin= 7.29D-08 - ErrMax= 7.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-12 BMatP= 3.17D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.976D-02 0.269D-01 0.830D-01 0.306D+00 0.594D+00 - Coeff: -0.976D-02 0.269D-01 0.830D-01 0.306D+00 0.594D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.228 Goal= None Shift= 0.000 - RMSDP=6.39D-09 MaxDP=1.55D-07 DE=-7.76D-12 OVMax= 2.15D-07 - - SCF Done: E(UB3LYP) = -118.446206136 A.U. after 7 cycles - NFock= 7 Conv=0.64D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178488059921D+02 PE=-4.186652419423D+02 EE= 1.099482004726D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:09:28 2021, MaxMem= 3355443200 cpu: 34.0 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:09:28 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:09:28 2021, MaxMem= 3355443200 cpu: 3.5 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:09:28 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:09:30 2021, MaxMem= 3355443200 cpu: 13.9 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.00746329D-01-1.07482639D-01-2.68091647D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000000050 0.000000062 0.000000495 - 2 6 -0.000000182 0.000000051 -0.000000502 - 3 6 0.000000425 -0.000000040 -0.000000176 - 4 1 0.000000339 -0.000000209 0.000000074 - 5 1 -0.000000163 -0.000000016 -0.000000165 - 6 1 0.000000294 -0.000000088 0.000000077 - 7 1 0.000000232 0.000000085 0.000000462 - 8 1 0.000000053 0.000000276 -0.000000063 - 9 1 -0.000000551 -0.000000089 -0.000000619 - 10 1 -0.000000397 -0.000000032 0.000000415 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000000619 RMS 0.000000286 - Leave Link 716 at Sat Jun 26 11:09:30 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000000684 RMS 0.000000226 - Search for a saddle point. - Step number 73 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 62 63 64 65 66 - 67 68 69 70 73 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00012 -0.00000 0.00001 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14290 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34114 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 0.98220 0.10805 0.10792 0.10783 -0.01657 - D2 D1 D4 D3 D6 - 1 -0.00298 -0.00298 -0.00286 -0.00285 -0.00272 - Eigenvalue 2 is -1.20D-07 should be greater than 0.000000 Eigenvector: - R9 D7 D8 D9 A13 - 1 0.96447 -0.14785 -0.14785 -0.14784 0.06501 - D2 D1 D6 D5 D4 - 1 -0.00007 -0.00007 -0.00006 -0.00006 -0.00006 - RFO step: Lambda0=8.661280038D-10 Lambda=-3.52595946D-07. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.042 - Iteration 1 RMS(Cart)= 0.01061063 RMS(Int)= 0.00000576 - Iteration 2 RMS(Cart)= 0.00001955 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.21D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83541 -0.00000 0.00000 0.00000 0.00000 2.83541 - R2 2.07063 0.00000 0.00000 -0.00000 -0.00000 2.07063 - R3 2.06461 0.00000 0.00000 -0.00000 -0.00000 2.06461 - R4 2.07063 0.00000 0.00000 0.00000 0.00000 2.07063 - R5 2.51215 0.00000 0.00000 -0.00000 -0.00000 2.51215 - R6 2.05764 0.00000 0.00000 -0.00000 -0.00000 2.05764 - R7 2.05260 0.00000 0.00000 -0.00000 -0.00000 2.05260 - R8 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 - R9 11.38645 0.00000 0.00000 0.04988 0.04988 11.43633 - A1 1.93829 0.00000 0.00000 0.00000 0.00000 1.93829 - A2 1.94693 -0.00000 0.00000 0.00000 0.00000 1.94693 - A3 1.93828 0.00000 0.00000 0.00000 0.00000 1.93828 - A4 1.88837 0.00000 0.00000 -0.00000 -0.00000 1.88837 - A5 1.86043 -0.00000 0.00000 -0.00000 -0.00000 1.86043 - A6 1.88836 0.00000 0.00000 -0.00000 -0.00000 1.88836 - A7 2.18691 0.00000 0.00000 -0.00000 -0.00000 2.18691 - A8 2.02319 -0.00000 0.00000 -0.00000 -0.00000 2.02319 - A9 2.07308 -0.00000 0.00000 0.00000 0.00000 2.07308 - A10 2.12216 0.00000 0.00000 -0.00000 -0.00000 2.12216 - A11 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 - A12 2.03761 -0.00000 0.00000 0.00000 0.00000 2.03761 - A13 2.53706 0.00000 0.00000 0.00320 0.00320 2.54026 - D1 -2.10822 0.00000 0.00000 -0.00000 -0.00000 -2.10823 - D2 1.03338 0.00000 0.00000 -0.00000 -0.00000 1.03338 - D3 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 - D4 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 - D5 2.10791 0.00000 0.00000 -0.00000 -0.00000 2.10791 - D6 -1.03367 0.00000 0.00000 -0.00000 -0.00000 -1.03367 - D7 -1.67812 0.00000 0.00000 -0.00751 -0.00751 -1.68562 - D8 2.49159 0.00000 0.00000 -0.00751 -0.00751 2.48408 - D9 0.46414 0.00000 0.00000 -0.00751 -0.00751 0.45663 - D10 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 - D11 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 - D12 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 - D13 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 - Item Value Threshold Converged? - Maximum Force 0.000001 0.000015 YES - RMS Force 0.000000 0.000010 YES - Maximum Displacement 0.042130 0.000060 NO - RMS Displacement 0.010617 0.000040 NO - Predicted change in Energy=-1.492107D-08 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:09:30 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.334013 -0.718839 -0.307091 - 2 6 0 -0.222981 -0.767932 1.085262 - 3 6 0 -1.511367 -0.679990 1.400792 - 4 1 0 0.889770 -1.633676 -0.541250 - 5 1 0 -0.456639 -0.599953 -1.051666 - 6 1 0 1.038385 0.112838 -0.420212 - 7 1 0 0.505879 -0.885557 1.885596 - 8 1 0 1.750547 5.834058 -2.260121 - 9 1 0 -2.276896 -0.561925 0.639325 - 10 1 0 -1.849414 -0.722544 2.430030 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500433 0.000000 - 3 C 2.514717 1.329373 0.000000 - 4 H 1.095729 2.152502 3.232105 0.000000 - 5 H 1.092546 2.156217 2.670844 1.772547 0.000000 - 6 H 1.095729 2.152498 3.232007 1.756999 1.772541 - 7 H 2.205722 1.088856 2.084845 2.568391 3.104113 - 8 H 6.982933 7.659809 8.153232 7.711193 6.908584 - 9 H 2.781578 2.111839 1.086188 3.545445 2.484801 - 10 H 3.501314 2.110864 1.084167 4.142679 3.751941 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568482 0.000000 - 8 H 6.051843 7.993084 0.000000 - 9 H 3.545280 3.066230 8.095411 0.000000 - 10 H 4.142599 2.422889 8.828718 1.848016 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 3.23D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.627524 -0.916243 0.200526 - 2 6 0 0.449439 -0.087053 -0.434997 - 3 6 0 1.175439 0.836737 0.186911 - 4 1 0 -0.399274 -1.985070 0.122212 - 5 1 0 -0.751938 -0.670529 1.257788 - 6 1 0 -1.589463 -0.764056 -0.301605 - 7 1 0 0.633451 -0.274659 -1.491667 - 8 1 0 -6.848112 2.229765 -0.209688 - 9 1 0 1.030243 1.060870 1.239758 - 10 1 0 1.940970 1.403035 -0.331440 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.0104240 5.6612334 4.5740404 - Leave Link 202 at Sat Jun 26 11:09:30 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.4149905817 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:09:30 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 98 98 98 98 98 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:09:30 2021, MaxMem= 3355443200 cpu: 1.4 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:09:30 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 1.000000 0.000106 -0.000138 -0.000895 Ang= 0.10 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462766322950 - Leave Link 401 at Sat Jun 26 11:09:31 2021, MaxMem= 3355443200 cpu: 2.8 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446213418399 - DIIS: error= 1.80D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446213418399 IErMin= 1 ErrMin= 1.80D-04 - ErrMax= 1.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-06 BMatP= 7.74D-06 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.80D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=1.57D-05 MaxDP=2.08D-04 OVMax= 6.95D-04 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446217068125 Delta-E= -0.000003649726 Rises=F Damp=F - DIIS: error= 2.17D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446217068125 IErMin= 2 ErrMin= 2.17D-05 - ErrMax= 2.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-08 BMatP= 7.74D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.793D-01 0.108D+01 - Coeff: -0.793D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.227 Goal= None Shift= 0.000 - RMSDP=2.14D-06 MaxDP=2.56D-05 DE=-3.65D-06 OVMax= 1.18D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446206149258 Delta-E= 0.000010918867 Rises=F Damp=F - DIIS: error= 3.04D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446206149258 IErMin= 1 ErrMin= 3.04D-06 - ErrMax= 3.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-09 BMatP= 4.00D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.228 Goal= None Shift= 0.000 - RMSDP=2.14D-06 MaxDP=2.56D-05 DE= 1.09D-05 OVMax= 2.50D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446206150249 Delta-E= -0.000000000991 Rises=F Damp=F - DIIS: error= 4.76D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446206150249 IErMin= 1 ErrMin= 3.04D-06 - ErrMax= 4.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-09 BMatP= 4.00D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.442D+00 0.558D+00 - Coeff: 0.442D+00 0.558D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.228 Goal= None Shift= 0.000 - RMSDP=2.75D-07 MaxDP=5.96D-06 DE=-9.91D-10 OVMax= 2.26D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446206150728 Delta-E= -0.000000000479 Rises=F Damp=F - DIIS: error= 2.98D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446206150728 IErMin= 3 ErrMin= 2.98D-06 - ErrMax= 2.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.75D-10 BMatP= 2.84D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.301D-01 0.364D+00 0.606D+00 - Coeff: 0.301D-01 0.364D+00 0.606D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.228 Goal= None Shift= 0.000 - RMSDP=1.26D-07 MaxDP=2.01D-06 DE=-4.79D-10 OVMax= 9.88D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446206150976 Delta-E= -0.000000000248 Rises=F Damp=F - DIIS: error= 3.11D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446206150976 IErMin= 4 ErrMin= 3.11D-07 - ErrMax= 3.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-11 BMatP= 9.75D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.189D-01 0.108D+00 0.255D+00 0.656D+00 - Coeff: -0.189D-01 0.108D+00 0.255D+00 0.656D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.228 Goal= None Shift= 0.000 - RMSDP=2.48D-08 MaxDP=5.88D-07 DE=-2.48D-10 OVMax= 1.07D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446206150985 Delta-E= -0.000000000009 Rises=F Damp=F - DIIS: error= 7.22D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446206150985 IErMin= 5 ErrMin= 7.22D-08 - ErrMax= 7.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-12 BMatP= 3.07D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.954D-02 0.278D-01 0.828D-01 0.303D+00 0.596D+00 - Coeff: -0.954D-02 0.278D-01 0.828D-01 0.303D+00 0.596D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.228 Goal= None Shift= 0.000 - RMSDP=6.24D-09 MaxDP=1.52D-07 DE=-8.98D-12 OVMax= 2.10D-07 - - SCF Done: E(UB3LYP) = -118.446206151 A.U. after 7 cycles - NFock= 7 Conv=0.62D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178488066679D+02 PE=-4.186511585771D+02 EE= 1.099411551765D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:09:35 2021, MaxMem= 3355443200 cpu: 34.4 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:09:35 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:09:35 2021, MaxMem= 3355443200 cpu: 3.5 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:09:35 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:09:37 2021, MaxMem= 3355443200 cpu: 13.1 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.00785957D-01-1.07453168D-01-2.67789019D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000000048 0.000000056 0.000000513 - 2 6 -0.000000205 0.000000062 -0.000000540 - 3 6 0.000000461 -0.000000040 -0.000000184 - 4 1 0.000000352 -0.000000239 0.000000069 - 5 1 -0.000000193 -0.000000024 -0.000000196 - 6 1 0.000000309 -0.000000097 0.000000110 - 7 1 0.000000266 0.000000088 0.000000506 - 8 1 0.000000064 0.000000307 -0.000000082 - 9 1 -0.000000589 -0.000000083 -0.000000670 - 10 1 -0.000000417 -0.000000031 0.000000473 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000000670 RMS 0.000000310 - Leave Link 716 at Sat Jun 26 11:09:37 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000000743 RMS 0.000000246 - Search for a saddle point. - Step number 74 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 63 64 65 66 67 - 68 69 70 74 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00012 -0.00000 0.00001 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14290 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34114 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 -0.98226 -0.10792 -0.10778 -0.10769 0.01570 - D2 D1 D4 D3 D6 - 1 0.00298 0.00298 0.00286 0.00285 0.00272 - Eigenvalue 2 is -2.73D-07 should be greater than 0.000000 Eigenvector: - R9 D7 D8 D9 A13 - 1 -0.96601 0.14474 0.14473 0.14473 -0.06310 - D2 D1 D4 D6 D3 - 1 0.00005 0.00004 0.00004 0.00004 0.00004 - RFO step: Lambda0=9.184311485D-10 Lambda=-4.87993537D-07. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.034 - Iteration 1 RMS(Cart)= 0.01051931 RMS(Int)= 0.00000550 - Iteration 2 RMS(Cart)= 0.00001871 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.20D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83541 -0.00000 0.00000 0.00000 0.00000 2.83541 - R2 2.07063 0.00000 0.00000 -0.00000 -0.00000 2.07063 - R3 2.06461 0.00000 0.00000 -0.00000 -0.00000 2.06461 - R4 2.07063 0.00000 0.00000 0.00000 0.00000 2.07063 - R5 2.51215 0.00000 0.00000 -0.00000 -0.00000 2.51215 - R6 2.05764 0.00000 0.00000 -0.00000 -0.00000 2.05764 - R7 2.05260 0.00000 0.00000 -0.00000 -0.00000 2.05260 - R8 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 - R9 11.43633 0.00000 0.00000 0.04989 0.04989 11.48621 - A1 1.93829 0.00000 0.00000 0.00000 0.00000 1.93829 - A2 1.94693 -0.00000 0.00000 0.00000 0.00000 1.94693 - A3 1.93828 0.00000 0.00000 0.00000 0.00000 1.93828 - A4 1.88837 0.00000 0.00000 -0.00000 -0.00000 1.88837 - A5 1.86043 -0.00000 0.00000 -0.00000 -0.00000 1.86043 - A6 1.88836 0.00000 0.00000 -0.00000 -0.00000 1.88836 - A7 2.18691 0.00000 0.00000 -0.00000 -0.00000 2.18691 - A8 2.02319 -0.00000 0.00000 -0.00000 -0.00000 2.02319 - A9 2.07308 -0.00000 0.00000 0.00000 0.00000 2.07308 - A10 2.12216 0.00000 0.00000 -0.00000 -0.00000 2.12216 - A11 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 - A12 2.03761 -0.00000 0.00000 0.00000 0.00000 2.03761 - A13 2.54026 0.00000 0.00000 0.00312 0.00312 2.54339 - D1 -2.10823 0.00000 0.00000 -0.00000 -0.00000 -2.10823 - D2 1.03338 0.00000 0.00000 -0.00000 -0.00000 1.03338 - D3 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 - D4 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 - D5 2.10791 0.00000 0.00000 -0.00000 -0.00000 2.10791 - D6 -1.03367 0.00000 0.00000 -0.00000 -0.00000 -1.03367 - D7 -1.68562 0.00000 0.00000 -0.00735 -0.00735 -1.69298 - D8 2.48408 0.00000 0.00000 -0.00735 -0.00735 2.47673 - D9 0.45663 -0.00000 0.00000 -0.00735 -0.00735 0.44928 - D10 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 - D11 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 - D12 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 - D13 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 - Item Value Threshold Converged? - Maximum Force 0.000001 0.000015 YES - RMS Force 0.000000 0.000010 YES - Maximum Displacement 0.042026 0.000060 NO - RMS Displacement 0.010525 0.000040 NO - Predicted change in Energy=-1.705881D-08 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:09:37 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.332464 -0.718522 -0.305586 - 2 6 0 -0.224217 -0.770874 1.086773 - 3 6 0 -1.512724 -0.685939 1.402636 - 4 1 0 0.889968 -1.631905 -0.541257 - 5 1 0 -0.458534 -0.600017 -1.049855 - 6 1 0 1.035194 0.114704 -0.417516 - 7 1 0 0.504995 -0.888326 1.886811 - 8 1 0 1.763278 5.856297 -2.274669 - 9 1 0 -2.278600 -0.568180 0.641471 - 10 1 0 -1.850527 -0.730759 2.431858 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500433 0.000000 - 3 C 2.514717 1.329373 0.000000 - 4 H 1.095729 2.152502 3.232105 0.000000 - 5 H 1.092546 2.156217 2.670844 1.772547 0.000000 - 6 H 1.095729 2.152498 3.232007 1.756999 1.772541 - 7 H 2.205722 1.088856 2.084845 2.568391 3.104113 - 8 H 7.010903 7.692128 8.188749 7.735668 6.936902 - 9 H 2.781577 2.111839 1.086188 3.545445 2.484801 - 10 H 3.501314 2.110864 1.084167 4.142679 3.751941 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568483 0.000000 - 8 H 6.078241 8.024409 0.000000 - 9 H 3.545280 3.066230 8.131085 0.000000 - 10 H 4.142599 2.422889 8.865680 1.848016 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 3.17D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.626185 -0.915495 0.200757 - 2 6 0 0.450821 -0.086598 -0.435076 - 3 6 0 1.177274 0.836970 0.186632 - 4 1 0 -0.398265 -1.984385 0.122348 - 5 1 0 -0.750206 -0.669770 1.258062 - 6 1 0 -1.588234 -0.763021 -0.301077 - 7 1 0 0.634457 -0.274232 -1.491807 - 8 1 0 -6.884485 2.217963 -0.208989 - 9 1 0 1.032463 1.061121 1.239528 - 10 1 0 1.942809 1.403061 -0.331939 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.0266879 5.6279161 4.5543370 - Leave Link 202 at Sat Jun 26 11:09:37 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.4080417308 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:09:37 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 98 98 98 98 98 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:09:37 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:09:37 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 1.000000 0.000096 -0.000137 -0.000881 Ang= 0.10 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462766368716 - Leave Link 401 at Sat Jun 26 11:09:37 2021, MaxMem= 3355443200 cpu: 2.8 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446213554037 - DIIS: error= 1.76D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446213554037 IErMin= 1 ErrMin= 1.76D-04 - ErrMax= 1.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.39D-06 BMatP= 7.39D-06 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.76D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=1.53D-05 MaxDP=2.04D-04 OVMax= 6.81D-04 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446217037122 Delta-E= -0.000003483085 Rises=F Damp=F - DIIS: error= 2.14D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446217037122 IErMin= 2 ErrMin= 2.14D-05 - ErrMax= 2.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.45D-08 BMatP= 7.39D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.792D-01 0.108D+01 - Coeff: -0.792D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.227 Goal= None Shift= 0.000 - RMSDP=2.09D-06 MaxDP=2.51D-05 DE=-3.48D-06 OVMax= 1.15D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446206166356 Delta-E= 0.000010870766 Rises=F Damp=F - DIIS: error= 3.04D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446206166356 IErMin= 1 ErrMin= 3.04D-06 - ErrMax= 3.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-09 BMatP= 3.93D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.228 Goal= None Shift= 0.000 - RMSDP=2.09D-06 MaxDP=2.51D-05 DE= 1.09D-05 OVMax= 2.47D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446206167336 Delta-E= -0.000000000980 Rises=F Damp=F - DIIS: error= 4.69D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446206167336 IErMin= 1 ErrMin= 3.04D-06 - ErrMax= 4.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-09 BMatP= 3.93D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.440D+00 0.560D+00 - Coeff: 0.440D+00 0.560D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.228 Goal= None Shift= 0.000 - RMSDP=2.72D-07 MaxDP=5.91D-06 DE=-9.80D-10 OVMax= 2.24D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446206167794 Delta-E= -0.000000000458 Rises=F Damp=F - DIIS: error= 2.96D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446206167794 IErMin= 3 ErrMin= 2.96D-06 - ErrMax= 2.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.66D-10 BMatP= 2.75D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.283D-01 0.367D+00 0.605D+00 - Coeff: 0.283D-01 0.367D+00 0.605D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.228 Goal= None Shift= 0.000 - RMSDP=1.25D-07 MaxDP=2.00D-06 DE=-4.58D-10 OVMax= 9.83D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446206168041 Delta-E= -0.000000000248 Rises=F Damp=F - DIIS: error= 3.08D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446206168041 IErMin= 4 ErrMin= 3.08D-07 - ErrMax= 3.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-11 BMatP= 9.66D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.188D-01 0.110D+00 0.255D+00 0.653D+00 - Coeff: -0.188D-01 0.110D+00 0.255D+00 0.653D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.228 Goal= None Shift= 0.000 - RMSDP=2.45D-08 MaxDP=5.81D-07 DE=-2.48D-10 OVMax= 1.05D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446206168050 Delta-E= -0.000000000008 Rises=F Damp=F - DIIS: error= 7.16D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446206168050 IErMin= 5 ErrMin= 7.16D-08 - ErrMax= 7.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-12 BMatP= 3.00D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.939D-02 0.284D-01 0.826D-01 0.300D+00 0.598D+00 - Coeff: -0.939D-02 0.284D-01 0.826D-01 0.300D+00 0.598D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.228 Goal= None Shift= 0.000 - RMSDP=6.13D-09 MaxDP=1.49D-07 DE=-8.33D-12 OVMax= 2.06D-07 - - SCF Done: E(UB3LYP) = -118.446206168 A.U. after 7 cycles - NFock= 7 Conv=0.61D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178488068888D+02 PE=-4.186372551110D+02 EE= 1.099342003234D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:09:41 2021, MaxMem= 3355443200 cpu: 32.5 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:09:41 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:09:42 2021, MaxMem= 3355443200 cpu: 3.6 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:09:42 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:09:43 2021, MaxMem= 3355443200 cpu: 12.4 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.00823557D-01-1.07425339D-01-2.67503224D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000000032 0.000000057 0.000000510 - 2 6 -0.000000211 0.000000068 -0.000000551 - 3 6 0.000000464 -0.000000037 -0.000000184 - 4 1 0.000000354 -0.000000251 0.000000071 - 5 1 -0.000000202 -0.000000034 -0.000000205 - 6 1 0.000000301 -0.000000124 0.000000140 - 7 1 0.000000274 0.000000093 0.000000520 - 8 1 0.000000075 0.000000339 -0.000000100 - 9 1 -0.000000596 -0.000000082 -0.000000689 - 10 1 -0.000000425 -0.000000029 0.000000488 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000000689 RMS 0.000000317 - Leave Link 716 at Sat Jun 26 11:09:43 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000000758 RMS 0.000000253 - Search for a saddle point. - Step number 75 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 64 65 66 67 68 - 69 70 75 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00012 -0.00000 0.00001 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14290 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34114 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 -0.98231 -0.10781 -0.10768 -0.10758 0.01497 - D2 D1 D4 D3 D6 - 1 0.00298 0.00298 0.00286 0.00285 0.00272 - Eigenvalue 2 is -3.67D-07 should be greater than 0.000000 Eigenvector: - R9 D7 D8 D9 A13 - 1 -0.96716 0.14237 0.14237 0.14236 -0.06156 - D2 D1 D4 D3 D6 - 1 0.00003 0.00003 0.00003 0.00003 0.00003 - RFO step: Lambda0=9.912798746D-10 Lambda=-5.87577117D-07. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.031 - Iteration 1 RMS(Cart)= 0.01043862 RMS(Int)= 0.00000528 - Iteration 2 RMS(Cart)= 0.00001798 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.19D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83541 -0.00000 0.00000 0.00000 0.00000 2.83541 - R2 2.07063 0.00000 0.00000 0.00000 0.00000 2.07063 - R3 2.06461 0.00000 0.00000 0.00000 0.00000 2.06461 - R4 2.07063 0.00000 0.00000 0.00000 0.00000 2.07063 - R5 2.51215 0.00000 0.00000 -0.00000 -0.00000 2.51215 - R6 2.05764 0.00000 0.00000 0.00000 0.00000 2.05764 - R7 2.05260 0.00000 0.00000 0.00000 0.00000 2.05260 - R8 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 - R9 11.48621 0.00000 0.00000 0.04989 0.04989 11.53610 - A1 1.93829 0.00000 0.00000 0.00000 0.00000 1.93829 - A2 1.94693 -0.00000 0.00000 0.00000 0.00000 1.94693 - A3 1.93828 0.00000 0.00000 -0.00000 -0.00000 1.93828 - A4 1.88837 0.00000 0.00000 -0.00000 -0.00000 1.88837 - A5 1.86043 -0.00000 0.00000 -0.00000 -0.00000 1.86043 - A6 1.88836 0.00000 0.00000 0.00000 0.00000 1.88836 - A7 2.18691 0.00000 0.00000 -0.00000 -0.00000 2.18691 - A8 2.02319 -0.00000 0.00000 -0.00000 -0.00000 2.02319 - A9 2.07308 -0.00000 0.00000 0.00000 0.00000 2.07308 - A10 2.12216 0.00000 0.00000 -0.00000 -0.00000 2.12216 - A11 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 - A12 2.03761 -0.00000 0.00000 0.00000 0.00000 2.03761 - A13 2.54339 0.00000 0.00000 0.00304 0.00304 2.54643 - D1 -2.10823 0.00000 0.00000 0.00000 0.00000 -2.10823 - D2 1.03338 0.00000 0.00000 -0.00000 -0.00000 1.03338 - D3 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 - D4 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 - D5 2.10791 0.00000 0.00000 0.00000 0.00000 2.10791 - D6 -1.03367 0.00000 0.00000 0.00000 0.00000 -1.03367 - D7 -1.69298 0.00000 0.00000 -0.00722 -0.00722 -1.70019 - D8 2.47673 0.00000 0.00000 -0.00722 -0.00722 2.46951 - D9 0.44928 -0.00000 0.00000 -0.00722 -0.00722 0.44206 - D10 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 - D11 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 - D12 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 - D13 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 - Item Value Threshold Converged? - Maximum Force 0.000001 0.000015 YES - RMS Force 0.000000 0.000010 YES - Maximum Displacement 0.041926 0.000060 NO - RMS Displacement 0.010444 0.000040 NO - Predicted change in Energy=-1.913211D-08 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:09:43 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.330924 -0.718266 -0.304094 - 2 6 0 -0.225441 -0.773791 1.088269 - 3 6 0 -1.514059 -0.691804 1.404455 - 4 1 0 0.890142 -1.630221 -0.541231 - 5 1 0 -0.460414 -0.600151 -1.048062 - 6 1 0 1.032039 0.116474 -0.414869 - 7 1 0 0.504119 -0.891055 1.888018 - 8 1 0 1.775878 5.878484 -2.289065 - 9 1 0 -2.280276 -0.574362 0.643585 - 10 1 0 -1.851617 -0.738829 2.433659 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500433 0.000000 - 3 C 2.514717 1.329373 0.000000 - 4 H 1.095729 2.152502 3.232105 0.000000 - 5 H 1.092546 2.156217 2.670844 1.772547 0.000000 - 6 H 1.095729 2.152498 3.232007 1.756999 1.772541 - 7 H 2.205722 1.088856 2.084845 2.568391 3.104113 - 8 H 7.038828 7.724275 8.224017 7.760161 6.965185 - 9 H 2.781577 2.111839 1.086188 3.545445 2.484801 - 10 H 3.501314 2.110864 1.084167 4.142679 3.751941 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568482 0.000000 - 8 H 6.104643 8.055560 0.000000 - 9 H 3.545280 3.066230 8.166520 0.000000 - 10 H 4.142599 2.422889 8.902341 1.848016 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 3.11D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.624843 -0.914776 0.200978 - 2 6 0 0.452186 -0.086140 -0.435157 - 3 6 0 1.179082 0.837206 0.186363 - 4 1 0 -0.397234 -1.983724 0.122452 - 5 1 0 -0.748466 -0.669063 1.258333 - 6 1 0 -1.587008 -0.762022 -0.300547 - 7 1 0 0.635439 -0.273778 -1.491953 - 8 1 0 -6.920551 2.206389 -0.208277 - 9 1 0 1.034662 1.061350 1.239314 - 10 1 0 1.944606 1.403114 -0.332424 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.0424412 5.5951086 4.5348193 - Leave Link 202 at Sat Jun 26 11:09:43 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.4011784336 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:09:43 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 98 98 98 98 98 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:09:43 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:09:43 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 1.000000 0.000088 -0.000136 -0.000867 Ang= 0.10 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462766355407 - Leave Link 401 at Sat Jun 26 11:09:44 2021, MaxMem= 3355443200 cpu: 2.6 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446213659999 - DIIS: error= 1.73D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446213659999 IErMin= 1 ErrMin= 1.73D-04 - ErrMax= 1.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.09D-06 BMatP= 7.09D-06 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.73D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=1.50D-05 MaxDP=2.00D-04 OVMax= 6.68D-04 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446216999320 Delta-E= -0.000003339321 Rises=F Damp=F - DIIS: error= 2.10D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446216999320 IErMin= 2 ErrMin= 2.10D-05 - ErrMax= 2.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-08 BMatP= 7.09D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.792D-01 0.108D+01 - Coeff: -0.792D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.227 Goal= None Shift= 0.000 - RMSDP=2.05D-06 MaxDP=2.46D-05 DE=-3.34D-06 OVMax= 1.13D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446206185802 Delta-E= 0.000010813517 Rises=F Damp=F - DIIS: error= 3.03D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446206185802 IErMin= 1 ErrMin= 3.03D-06 - ErrMax= 3.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-09 BMatP= 3.86D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=2.05D-06 MaxDP=2.46D-05 DE= 1.08D-05 OVMax= 2.44D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446206186771 Delta-E= -0.000000000969 Rises=F Damp=F - DIIS: error= 4.63D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446206186771 IErMin= 1 ErrMin= 3.03D-06 - ErrMax= 4.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-09 BMatP= 3.86D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.438D+00 0.562D+00 - Coeff: 0.438D+00 0.562D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=2.69D-07 MaxDP=5.85D-06 DE=-9.69D-10 OVMax= 2.21D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446206187211 Delta-E= -0.000000000439 Rises=F Damp=F - DIIS: error= 2.95D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446206187211 IErMin= 3 ErrMin= 2.95D-06 - ErrMax= 2.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.58D-10 BMatP= 2.67D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.267D-01 0.369D+00 0.604D+00 - Coeff: 0.267D-01 0.369D+00 0.604D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=1.24D-07 MaxDP=1.98D-06 DE=-4.39D-10 OVMax= 9.78D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446206187457 Delta-E= -0.000000000246 Rises=F Damp=F - DIIS: error= 3.05D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446206187457 IErMin= 4 ErrMin= 3.05D-07 - ErrMax= 3.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-11 BMatP= 9.58D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.188D-01 0.112D+00 0.256D+00 0.650D+00 - Coeff: -0.188D-01 0.112D+00 0.256D+00 0.650D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=2.42D-08 MaxDP=5.75D-07 DE=-2.46D-10 OVMax= 1.04D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446206187464 Delta-E= -0.000000000007 Rises=F Damp=F - DIIS: error= 7.07D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446206187464 IErMin= 5 ErrMin= 7.07D-08 - ErrMax= 7.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-12 BMatP= 2.93D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.926D-02 0.290D-01 0.825D-01 0.298D+00 0.599D+00 - Coeff: -0.926D-02 0.290D-01 0.825D-01 0.298D+00 0.599D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=6.04D-09 MaxDP=1.47D-07 DE=-6.93D-12 OVMax= 2.03D-07 - - SCF Done: E(UB3LYP) = -118.446206187 A.U. after 7 cycles - NFock= 7 Conv=0.60D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178488067801D+02 PE=-4.186235228713D+02 EE= 1.099273314702D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:09:48 2021, MaxMem= 3355443200 cpu: 34.5 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:09:48 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:09:48 2021, MaxMem= 3355443200 cpu: 3.6 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:09:48 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:09:50 2021, MaxMem= 3355443200 cpu: 13.3 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.00859694D-01-1.07398649D-01-2.67230570D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000000010 0.000000060 0.000000491 - 2 6 -0.000000205 0.000000070 -0.000000542 - 3 6 0.000000442 -0.000000031 -0.000000178 - 4 1 0.000000348 -0.000000250 0.000000077 - 5 1 -0.000000195 -0.000000045 -0.000000200 - 6 1 0.000000276 -0.000000165 0.000000167 - 7 1 0.000000261 0.000000098 0.000000514 - 8 1 0.000000085 0.000000373 -0.000000118 - 9 1 -0.000000580 -0.000000085 -0.000000684 - 10 1 -0.000000422 -0.000000026 0.000000472 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000000684 RMS 0.000000313 - Leave Link 716 at Sat Jun 26 11:09:50 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000000740 RMS 0.000000250 - Search for a saddle point. - Step number 76 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 65 66 67 68 69 - 70 76 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00012 -0.00000 0.00001 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14290 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34114 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 0.98235 0.10773 0.10759 0.10750 -0.01434 - D2 D1 D4 D3 D6 - 1 -0.00298 -0.00298 -0.00285 -0.00285 -0.00272 - Eigenvalue 2 is -4.34D-07 should be greater than 0.000000 Eigenvector: - R9 D7 D8 D9 A13 - 1 -0.96814 0.14032 0.14032 0.14032 -0.06024 - D2 D1 D4 D3 D6 - 1 0.00002 0.00002 0.00002 0.00002 0.00002 - RFO step: Lambda0=1.073001840D-09 Lambda=-6.72136040D-07. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.031 - Iteration 1 RMS(Cart)= 0.01036393 RMS(Int)= 0.00000506 - Iteration 2 RMS(Cart)= 0.00001725 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.18D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83541 -0.00000 0.00000 0.00000 0.00000 2.83541 - R2 2.07063 0.00000 0.00000 0.00000 0.00000 2.07063 - R3 2.06461 0.00000 0.00000 0.00000 0.00000 2.06461 - R4 2.07063 0.00000 0.00000 0.00000 0.00000 2.07063 - R5 2.51215 0.00000 0.00000 -0.00000 -0.00000 2.51215 - R6 2.05764 0.00000 0.00000 0.00000 0.00000 2.05764 - R7 2.05260 0.00000 0.00000 0.00000 0.00000 2.05260 - R8 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 - R9 11.53610 0.00000 0.00000 0.04990 0.04990 11.58600 - A1 1.93829 0.00000 0.00000 0.00000 0.00000 1.93829 - A2 1.94693 -0.00000 0.00000 0.00000 0.00000 1.94693 - A3 1.93828 -0.00000 0.00000 -0.00000 -0.00000 1.93828 - A4 1.88837 0.00000 0.00000 -0.00000 -0.00000 1.88837 - A5 1.86043 -0.00000 0.00000 -0.00000 -0.00000 1.86043 - A6 1.88836 0.00000 0.00000 0.00000 0.00000 1.88836 - A7 2.18691 0.00000 0.00000 -0.00000 -0.00000 2.18691 - A8 2.02319 -0.00000 0.00000 -0.00000 -0.00000 2.02319 - A9 2.07308 -0.00000 0.00000 0.00000 0.00000 2.07308 - A10 2.12216 0.00000 0.00000 -0.00000 -0.00000 2.12216 - A11 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 - A12 2.03761 -0.00000 0.00000 0.00000 0.00000 2.03761 - A13 2.54643 0.00000 0.00000 0.00297 0.00297 2.54940 - D1 -2.10823 0.00000 0.00000 0.00000 0.00000 -2.10823 - D2 1.03338 0.00000 0.00000 0.00000 0.00000 1.03338 - D3 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 - D4 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 - D5 2.10791 0.00000 0.00000 0.00000 0.00000 2.10791 - D6 -1.03367 0.00000 0.00000 0.00000 0.00000 -1.03367 - D7 -1.70019 0.00000 0.00000 -0.00710 -0.00710 -1.70729 - D8 2.46951 0.00000 0.00000 -0.00710 -0.00710 2.46241 - D9 0.44206 -0.00000 0.00000 -0.00710 -0.00710 0.43497 - D10 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 - D11 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 - D12 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 - D13 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 - Item Value Threshold Converged? - Maximum Force 0.000001 0.000015 YES - RMS Force 0.000000 0.000010 YES - Maximum Displacement 0.041831 0.000060 NO - RMS Displacement 0.010369 0.000040 NO - Predicted change in Energy=-2.123309D-08 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:09:50 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.329394 -0.718066 -0.302612 - 2 6 0 -0.226652 -0.776685 1.089751 - 3 6 0 -1.515374 -0.697592 1.406251 - 4 1 0 0.890293 -1.628617 -0.541173 - 5 1 0 -0.462279 -0.600350 -1.046287 - 6 1 0 1.028918 0.118155 -0.412266 - 7 1 0 0.503251 -0.893748 1.889218 - 8 1 0 1.788357 5.900620 -2.303322 - 9 1 0 -2.281928 -0.580476 0.645670 - 10 1 0 -1.852685 -0.746764 2.435436 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500433 0.000000 - 3 C 2.514717 1.329373 0.000000 - 4 H 1.095729 2.152502 3.232105 0.000000 - 5 H 1.092546 2.156218 2.670845 1.772547 0.000000 - 6 H 1.095730 2.152498 3.232007 1.756999 1.772541 - 7 H 2.205722 1.088856 2.084845 2.568391 3.104113 - 8 H 7.066711 7.756262 8.259053 7.784670 6.993433 - 9 H 2.781577 2.111839 1.086188 3.545444 2.484801 - 10 H 3.501314 2.110864 1.084167 4.142679 3.751941 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568482 0.000000 - 8 H 6.131047 8.086551 0.000000 - 9 H 3.545280 3.066230 8.201730 0.000000 - 10 H 4.142599 2.422889 8.938720 1.848016 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 3.05D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.623499 -0.914083 0.201191 - 2 6 0 0.453536 -0.085681 -0.435240 - 3 6 0 1.180866 0.837442 0.186103 - 4 1 0 -0.396186 -1.983084 0.122527 - 5 1 0 -0.746721 -0.668403 1.258600 - 6 1 0 -1.585786 -0.761055 -0.300016 - 7 1 0 0.636402 -0.273302 -1.492106 - 8 1 0 -6.956329 2.195032 -0.207554 - 9 1 0 1.036840 1.061558 1.239115 - 10 1 0 1.946366 1.403187 -0.332895 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.0577382 5.5627820 4.5154793 - Leave Link 202 at Sat Jun 26 11:09:50 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.3943975863 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:09:50 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 98 98 98 98 98 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:09:50 2021, MaxMem= 3355443200 cpu: 1.4 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:09:50 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 1.000000 0.000082 -0.000134 -0.000854 Ang= 0.10 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462766288516 - Leave Link 401 at Sat Jun 26 11:09:50 2021, MaxMem= 3355443200 cpu: 2.9 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446213746262 - DIIS: error= 1.70D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446213746262 IErMin= 1 ErrMin= 1.70D-04 - ErrMax= 1.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.81D-06 BMatP= 6.81D-06 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.70D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=1.47D-05 MaxDP=1.96D-04 OVMax= 6.56D-04 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446216954810 Delta-E= -0.000003208547 Rises=F Damp=F - DIIS: error= 2.07D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446216954810 IErMin= 2 ErrMin= 2.07D-05 - ErrMax= 2.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-08 BMatP= 6.81D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.792D-01 0.108D+01 - Coeff: -0.792D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.227 Goal= None Shift= 0.000 - RMSDP=2.00D-06 MaxDP=2.42D-05 DE=-3.21D-06 OVMax= 1.11D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446206207775 Delta-E= 0.000010747035 Rises=F Damp=F - DIIS: error= 3.02D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446206207775 IErMin= 1 ErrMin= 3.02D-06 - ErrMax= 3.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-09 BMatP= 3.80D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=2.00D-06 MaxDP=2.42D-05 DE= 1.07D-05 OVMax= 2.41D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446206208733 Delta-E= -0.000000000958 Rises=F Damp=F - DIIS: error= 4.57D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446206208733 IErMin= 1 ErrMin= 3.02D-06 - ErrMax= 4.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-09 BMatP= 3.80D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.436D+00 0.564D+00 - Coeff: 0.436D+00 0.564D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=2.66D-07 MaxDP=5.80D-06 DE=-9.58D-10 OVMax= 2.19D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446206209158 Delta-E= -0.000000000425 Rises=F Damp=F - DIIS: error= 2.94D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446206209158 IErMin= 3 ErrMin= 2.94D-06 - ErrMax= 2.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.49D-10 BMatP= 2.60D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.253D-01 0.371D+00 0.603D+00 - Coeff: 0.253D-01 0.371D+00 0.603D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=1.23D-07 MaxDP=1.97D-06 DE=-4.25D-10 OVMax= 9.73D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446206209402 Delta-E= -0.000000000244 Rises=F Damp=F - DIIS: error= 3.02D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446206209402 IErMin= 4 ErrMin= 3.02D-07 - ErrMax= 3.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-11 BMatP= 9.49D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.187D-01 0.114D+00 0.257D+00 0.648D+00 - Coeff: -0.187D-01 0.114D+00 0.257D+00 0.648D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=2.39D-08 MaxDP=5.69D-07 DE=-2.44D-10 OVMax= 1.03D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446206209408 Delta-E= -0.000000000007 Rises=F Damp=F - DIIS: error= 6.99D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446206209408 IErMin= 5 ErrMin= 6.99D-08 - ErrMax= 6.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-12 BMatP= 2.88D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.914D-02 0.295D-01 0.824D-01 0.297D+00 0.601D+00 - Coeff: -0.914D-02 0.295D-01 0.824D-01 0.297D+00 0.601D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=5.95D-09 MaxDP=1.45D-07 DE=-6.54D-12 OVMax= 2.00D-07 - - SCF Done: E(UB3LYP) = -118.446206209 A.U. after 7 cycles - NFock= 7 Conv=0.60D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178488064206D+02 PE=-4.186099555564D+02 EE= 1.099205453401D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:09:54 2021, MaxMem= 3355443200 cpu: 33.8 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:09:54 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:09:55 2021, MaxMem= 3355443200 cpu: 3.6 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:09:55 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:09:56 2021, MaxMem= 3355443200 cpu: 13.4 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.00894426D-01-1.07372882D-01-2.66969167D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000000010 0.000000060 0.000000463 - 2 6 -0.000000188 0.000000071 -0.000000517 - 3 6 0.000000403 -0.000000023 -0.000000169 - 4 1 0.000000337 -0.000000238 0.000000087 - 5 1 -0.000000175 -0.000000056 -0.000000184 - 6 1 0.000000243 -0.000000222 0.000000196 - 7 1 0.000000234 0.000000105 0.000000492 - 8 1 0.000000095 0.000000417 -0.000000138 - 9 1 -0.000000547 -0.000000091 -0.000000662 - 10 1 -0.000000413 -0.000000022 0.000000433 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000000662 RMS 0.000000301 - Leave Link 716 at Sat Jun 26 11:09:56 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000000697 RMS 0.000000242 - Search for a saddle point. - Step number 77 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 66 67 68 69 70 - 77 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00012 -0.00000 0.00001 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14290 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34114 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 0.98238 0.10766 0.10752 0.10743 -0.01378 - D2 D1 D4 D3 D6 - 1 -0.00298 -0.00298 -0.00285 -0.00285 -0.00272 - Eigenvalue 2 is -5.07D-07 should be greater than 0.000000 Eigenvector: - R9 D7 D8 D9 A13 - 1 -0.96919 0.13809 0.13809 0.13808 -0.05895 - D2 D1 D4 D3 D6 - 1 0.00001 0.00001 0.00001 0.00001 0.00001 - RFO step: Lambda0=1.160717732D-09 Lambda=-7.69206630D-07. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.030 - Iteration 1 RMS(Cart)= 0.01028565 RMS(Int)= 0.00000484 - Iteration 2 RMS(Cart)= 0.00001655 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.17D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83541 -0.00000 0.00000 0.00000 0.00000 2.83541 - R2 2.07063 0.00000 0.00000 0.00000 0.00000 2.07063 - R3 2.06461 0.00000 0.00000 0.00000 0.00000 2.06461 - R4 2.07063 0.00000 0.00000 0.00000 0.00000 2.07063 - R5 2.51215 0.00000 0.00000 -0.00000 -0.00000 2.51215 - R6 2.05764 0.00000 0.00000 0.00000 0.00000 2.05764 - R7 2.05260 0.00000 0.00000 0.00000 0.00000 2.05260 - R8 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 - R9 11.58600 0.00000 0.00000 0.04990 0.04990 11.63590 - A1 1.93829 0.00000 0.00000 0.00000 0.00000 1.93829 - A2 1.94693 -0.00000 0.00000 0.00000 0.00000 1.94693 - A3 1.93828 -0.00000 0.00000 -0.00000 -0.00000 1.93828 - A4 1.88837 0.00000 0.00000 -0.00000 -0.00000 1.88837 - A5 1.86043 -0.00000 0.00000 -0.00000 -0.00000 1.86043 - A6 1.88836 0.00000 0.00000 0.00000 0.00000 1.88836 - A7 2.18691 0.00000 0.00000 -0.00000 -0.00000 2.18691 - A8 2.02319 -0.00000 0.00000 -0.00000 -0.00000 2.02319 - A9 2.07308 -0.00000 0.00000 0.00000 0.00000 2.07308 - A10 2.12216 0.00000 0.00000 -0.00000 -0.00000 2.12216 - A11 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 - A12 2.03761 -0.00000 0.00000 0.00000 0.00000 2.03761 - A13 2.54940 0.00000 0.00000 0.00289 0.00289 2.55229 - D1 -2.10823 0.00000 0.00000 0.00000 0.00000 -2.10822 - D2 1.03338 0.00000 0.00000 0.00000 0.00000 1.03338 - D3 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 - D4 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 - D5 2.10791 0.00000 0.00000 0.00000 0.00000 2.10791 - D6 -1.03367 0.00000 0.00000 0.00000 0.00000 -1.03367 - D7 -1.70729 0.00000 0.00000 -0.00696 -0.00696 -1.71425 - D8 2.46241 0.00000 0.00000 -0.00696 -0.00696 2.45545 - D9 0.43497 -0.00000 0.00000 -0.00696 -0.00696 0.42801 - D10 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 - D11 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 - D12 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 - D13 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 - Item Value Threshold Converged? - Maximum Force 0.000001 0.000015 YES - RMS Force 0.000000 0.000010 YES - Maximum Displacement 0.041739 0.000060 NO - RMS Displacement 0.010291 0.000040 NO - Predicted change in Energy=-2.381329D-08 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:09:56 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.327875 -0.717927 -0.301142 - 2 6 0 -0.227850 -0.779554 1.091219 - 3 6 0 -1.516668 -0.703295 1.408024 - 4 1 0 0.890420 -1.627100 -0.541082 - 5 1 0 -0.464127 -0.600619 -1.044532 - 6 1 0 1.025835 0.119740 -0.409712 - 7 1 0 0.502389 -0.896403 1.890409 - 8 1 0 1.800706 5.922707 -2.317430 - 9 1 0 -2.283553 -0.586517 0.647724 - 10 1 0 -1.853731 -0.754554 2.437188 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500433 0.000000 - 3 C 2.514717 1.329373 0.000000 - 4 H 1.095729 2.152502 3.232104 0.000000 - 5 H 1.092546 2.156218 2.670845 1.772547 0.000000 - 6 H 1.095730 2.152499 3.232008 1.756999 1.772541 - 7 H 2.205722 1.088856 2.084845 2.568391 3.104113 - 8 H 7.094552 7.788083 8.293846 7.809201 7.021646 - 9 H 2.781577 2.111839 1.086188 3.545444 2.484801 - 10 H 3.501314 2.110864 1.084167 4.142679 3.751942 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568482 0.000000 - 8 H 6.157454 8.117376 0.000000 - 9 H 3.545281 3.066230 8.236705 0.000000 - 10 H 4.142600 2.422889 8.974805 1.848016 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 3.00D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.622148 -0.913422 0.201396 - 2 6 0 0.454870 -0.085220 -0.435324 - 3 6 0 1.182619 0.837685 0.185854 - 4 1 0 -0.395109 -1.982469 0.122571 - 5 1 0 -0.744966 -0.667797 1.258865 - 6 1 0 -1.584565 -0.760131 -0.299484 - 7 1 0 0.637344 -0.272797 -1.492265 - 8 1 0 -6.991818 2.183890 -0.206820 - 9 1 0 1.038992 1.061750 1.238931 - 10 1 0 1.948080 1.403294 -0.333351 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.0724707 5.5309522 4.4963195 - Leave Link 202 at Sat Jun 26 11:09:56 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.3876990341 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:09:56 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 98 98 98 98 98 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:09:57 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:09:57 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 1.000000 0.000074 -0.000133 -0.000841 Ang= 0.10 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462766183277 - Leave Link 401 at Sat Jun 26 11:09:57 2021, MaxMem= 3355443200 cpu: 2.7 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446213836504 - DIIS: error= 1.67D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446213836504 IErMin= 1 ErrMin= 1.67D-04 - ErrMax= 1.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-06 BMatP= 6.52D-06 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.67D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=1.44D-05 MaxDP=1.92D-04 OVMax= 6.42D-04 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446216905982 Delta-E= -0.000003069479 Rises=F Damp=F - DIIS: error= 2.04D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446216905982 IErMin= 2 ErrMin= 2.04D-05 - ErrMax= 2.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-08 BMatP= 6.52D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.792D-01 0.108D+01 - Coeff: -0.792D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.227 Goal= None Shift= 0.000 - RMSDP=1.96D-06 MaxDP=2.37D-05 DE=-3.07D-06 OVMax= 1.09D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446206233067 Delta-E= 0.000010672915 Rises=F Damp=F - DIIS: error= 3.00D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446206233067 IErMin= 1 ErrMin= 3.00D-06 - ErrMax= 3.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-09 BMatP= 3.74D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=1.96D-06 MaxDP=2.37D-05 DE= 1.07D-05 OVMax= 2.39D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446206234014 Delta-E= -0.000000000946 Rises=F Damp=F - DIIS: error= 4.51D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446206234014 IErMin= 1 ErrMin= 3.00D-06 - ErrMax= 4.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-09 BMatP= 3.74D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.434D+00 0.566D+00 - Coeff: 0.434D+00 0.566D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=2.63D-07 MaxDP=5.75D-06 DE=-9.46D-10 OVMax= 2.17D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446206234421 Delta-E= -0.000000000407 Rises=F Damp=F - DIIS: error= 2.92D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446206234421 IErMin= 3 ErrMin= 2.92D-06 - ErrMax= 2.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.40D-10 BMatP= 2.53D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.237D-01 0.374D+00 0.602D+00 - Coeff: 0.237D-01 0.374D+00 0.602D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=1.22D-07 MaxDP=1.95D-06 DE=-4.07D-10 OVMax= 9.67D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446206234662 Delta-E= -0.000000000241 Rises=F Damp=F - DIIS: error= 2.98D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446206234662 IErMin= 4 ErrMin= 2.98D-07 - ErrMax= 2.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-11 BMatP= 9.40D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.187D-01 0.117D+00 0.257D+00 0.645D+00 - Coeff: -0.187D-01 0.117D+00 0.257D+00 0.645D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=2.36D-08 MaxDP=5.63D-07 DE=-2.41D-10 OVMax= 1.01D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446206234669 Delta-E= -0.000000000007 Rises=F Damp=F - DIIS: error= 6.89D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446206234669 IErMin= 5 ErrMin= 6.89D-08 - ErrMax= 6.89D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-12 BMatP= 2.81D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.902D-02 0.301D-01 0.823D-01 0.294D+00 0.602D+00 - Coeff: -0.902D-02 0.301D-01 0.823D-01 0.294D+00 0.602D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=5.85D-09 MaxDP=1.42D-07 DE=-6.51D-12 OVMax= 1.97D-07 - - SCF Done: E(UB3LYP) = -118.446206235 A.U. after 7 cycles - NFock= 7 Conv=0.59D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178488058536D+02 PE=-4.185965526846D+02 EE= 1.099138415622D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:10:01 2021, MaxMem= 3355443200 cpu: 33.1 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:10:01 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:10:01 2021, MaxMem= 3355443200 cpu: 3.6 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:10:01 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:10:03 2021, MaxMem= 3355443200 cpu: 13.7 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.00926717D-01-1.07348661D-01-2.66718835D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000000016 0.000000046 0.000000427 - 2 6 -0.000000160 0.000000072 -0.000000479 - 3 6 0.000000349 -0.000000015 -0.000000157 - 4 1 0.000000326 -0.000000215 0.000000098 - 5 1 -0.000000144 -0.000000066 -0.000000159 - 6 1 0.000000207 -0.000000302 0.000000229 - 7 1 0.000000195 0.000000112 0.000000457 - 8 1 0.000000109 0.000000484 -0.000000166 - 9 1 -0.000000501 -0.000000099 -0.000000625 - 10 1 -0.000000397 -0.000000018 0.000000376 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000000625 RMS 0.000000287 - Leave Link 716 at Sat Jun 26 11:10:03 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000000635 RMS 0.000000230 - Search for a saddle point. - Step number 78 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 67 68 69 70 78 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00012 -0.00000 0.00001 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14290 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34114 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 -0.98241 -0.10758 -0.10745 -0.10736 0.01326 - D2 D1 D4 D3 D6 - 1 0.00298 0.00298 0.00285 0.00285 0.00272 - Eigenvalue 2 is -6.20D-07 should be greater than 0.000000 Eigenvector: - R9 D7 D8 D9 A13 - 1 -0.97044 0.13532 0.13532 0.13531 -0.05750 - A2 D5 A5 D2 R4 - 1 -0.00001 -0.00000 0.00000 0.00000 -0.00000 - RFO step: Lambda0=1.265033914D-09 Lambda=-9.17876663D-07. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.029 - Iteration 1 RMS(Cart)= 0.01019422 RMS(Int)= 0.00000457 - Iteration 2 RMS(Cart)= 0.00001573 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.16D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83541 -0.00000 0.00000 0.00000 0.00000 2.83541 - R2 2.07063 0.00000 0.00000 0.00000 0.00000 2.07063 - R3 2.06461 0.00000 0.00000 0.00000 0.00000 2.06461 - R4 2.07063 0.00000 0.00000 0.00000 0.00000 2.07063 - R5 2.51215 0.00000 0.00000 -0.00000 -0.00000 2.51215 - R6 2.05764 0.00000 0.00000 0.00000 0.00000 2.05764 - R7 2.05260 0.00000 0.00000 0.00000 0.00000 2.05260 - R8 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 - R9 11.63590 0.00000 0.00000 0.04991 0.04991 11.68581 - A1 1.93829 0.00000 0.00000 0.00000 0.00000 1.93829 - A2 1.94693 -0.00000 0.00000 0.00000 0.00000 1.94693 - A3 1.93828 -0.00000 0.00000 -0.00000 -0.00000 1.93828 - A4 1.88837 0.00000 0.00000 -0.00000 -0.00000 1.88837 - A5 1.86043 -0.00000 0.00000 -0.00000 -0.00000 1.86043 - A6 1.88836 0.00000 0.00000 0.00000 0.00000 1.88836 - A7 2.18691 0.00000 0.00000 -0.00000 -0.00000 2.18691 - A8 2.02319 -0.00000 0.00000 -0.00000 -0.00000 2.02319 - A9 2.07308 -0.00000 0.00000 0.00000 0.00000 2.07308 - A10 2.12216 0.00000 0.00000 -0.00000 -0.00000 2.12216 - A11 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 - A12 2.03761 -0.00000 0.00000 0.00000 0.00000 2.03761 - A13 2.55229 0.00000 0.00000 0.00281 0.00281 2.55510 - D1 -2.10822 0.00000 0.00000 0.00000 0.00000 -2.10822 - D2 1.03338 0.00000 0.00000 0.00000 0.00000 1.03339 - D3 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 - D4 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 - D5 2.10791 0.00000 0.00000 0.00000 0.00000 2.10791 - D6 -1.03367 0.00000 0.00000 0.00000 0.00000 -1.03367 - D7 -1.71425 0.00000 0.00000 -0.00679 -0.00679 -1.72105 - D8 2.45545 0.00000 0.00000 -0.00679 -0.00679 2.44866 - D9 0.42801 -0.00000 0.00000 -0.00679 -0.00679 0.42121 - D10 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 - D11 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 - D12 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 - D13 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 - Item Value Threshold Converged? - Maximum Force 0.000001 0.000015 YES - RMS Force 0.000000 0.000010 YES - Maximum Displacement 0.041642 0.000060 NO - RMS Displacement 0.010199 0.000040 NO - Predicted change in Energy=-2.766459D-08 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:10:03 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.326371 -0.717865 -0.299688 - 2 6 0 -0.229034 -0.782397 1.092670 - 3 6 0 -1.517940 -0.708897 1.409769 - 4 1 0 0.890518 -1.625692 -0.540953 - 5 1 0 -0.465953 -0.600968 -1.042799 - 6 1 0 1.022804 0.121208 -0.407214 - 7 1 0 0.501535 -0.899019 1.891593 - 8 1 0 1.812898 5.944743 -2.331366 - 9 1 0 -2.285148 -0.592464 0.649742 - 10 1 0 -1.854756 -0.762171 2.438912 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500433 0.000000 - 3 C 2.514717 1.329373 0.000000 - 4 H 1.095729 2.152502 3.232104 0.000000 - 5 H 1.092546 2.156218 2.670845 1.772547 0.000000 - 6 H 1.095730 2.152499 3.232008 1.756999 1.772541 - 7 H 2.205722 1.088856 2.084845 2.568392 3.104114 - 8 H 7.122347 7.819713 8.328355 7.833763 7.049816 - 9 H 2.781577 2.111839 1.086189 3.545443 2.484801 - 10 H 3.501314 2.110864 1.084167 4.142679 3.751942 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568481 0.000000 - 8 H 6.183864 8.148014 0.000000 - 9 H 3.545282 3.066230 8.271400 0.000000 - 10 H 4.142600 2.422889 9.010545 1.848017 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 2.95D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.620778 -0.912808 0.201589 - 2 6 0 0.456187 -0.084751 -0.435409 - 3 6 0 1.184325 0.837948 0.185616 - 4 1 0 -0.393973 -1.981891 0.122582 - 5 1 0 -0.743193 -0.667266 1.259124 - 6 1 0 -1.583333 -0.759280 -0.298952 - 7 1 0 0.638269 -0.272258 -1.492431 - 8 1 0 -7.026996 2.172966 -0.206071 - 9 1 0 1.041097 1.061935 1.238764 - 10 1 0 1.949722 1.403460 -0.333789 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.0863672 5.4996790 4.4773526 - Leave Link 202 at Sat Jun 26 11:10:03 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.3810856575 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:10:03 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 98 98 98 98 98 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:10:03 2021, MaxMem= 3355443200 cpu: 1.2 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:10:03 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 1.000000 0.000066 -0.000131 -0.000832 Ang= 0.10 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462766063898 - Leave Link 401 at Sat Jun 26 11:10:04 2021, MaxMem= 3355443200 cpu: 2.8 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446213956157 - DIIS: error= 1.63D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446213956157 IErMin= 1 ErrMin= 1.63D-04 - ErrMax= 1.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-06 BMatP= 6.16D-06 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.63D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=1.40D-05 MaxDP=1.87D-04 OVMax= 6.25D-04 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446216856581 Delta-E= -0.000002900424 Rises=F Damp=F - DIIS: error= 1.99D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446216856581 IErMin= 2 ErrMin= 1.99D-05 - ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-08 BMatP= 6.16D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.791D-01 0.108D+01 - Coeff: -0.791D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.227 Goal= None Shift= 0.000 - RMSDP=1.90D-06 MaxDP=2.31D-05 DE=-2.90D-06 OVMax= 1.06D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446206263093 Delta-E= 0.000010593488 Rises=F Damp=F - DIIS: error= 2.99D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446206263093 IErMin= 1 ErrMin= 2.99D-06 - ErrMax= 2.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-09 BMatP= 3.66D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=1.90D-06 MaxDP=2.31D-05 DE= 1.06D-05 OVMax= 2.35D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446206264026 Delta-E= -0.000000000933 Rises=F Damp=F - DIIS: error= 4.43D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446206264026 IErMin= 1 ErrMin= 2.99D-06 - ErrMax= 4.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-09 BMatP= 3.66D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.431D+00 0.569D+00 - Coeff: 0.431D+00 0.569D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=2.60D-07 MaxDP=5.68D-06 DE=-9.33D-10 OVMax= 2.14D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446206264413 Delta-E= -0.000000000387 Rises=F Damp=F - DIIS: error= 2.91D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446206264413 IErMin= 3 ErrMin= 2.91D-06 - ErrMax= 2.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-10 BMatP= 2.44D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.217D-01 0.377D+00 0.601D+00 - Coeff: 0.217D-01 0.377D+00 0.601D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=1.21D-07 MaxDP=1.94D-06 DE=-3.87D-10 OVMax= 9.61D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446206264651 Delta-E= -0.000000000238 Rises=F Damp=F - DIIS: error= 2.95D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446206264651 IErMin= 4 ErrMin= 2.95D-07 - ErrMax= 2.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-11 BMatP= 9.29D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.186D-01 0.119D+00 0.258D+00 0.641D+00 - Coeff: -0.186D-01 0.119D+00 0.258D+00 0.641D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=2.33D-08 MaxDP=5.55D-07 DE=-2.38D-10 OVMax= 9.97D-07 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446206264658 Delta-E= -0.000000000007 Rises=F Damp=F - DIIS: error= 6.76D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446206264658 IErMin= 5 ErrMin= 6.76D-08 - ErrMax= 6.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-12 BMatP= 2.74D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.886D-02 0.308D-01 0.821D-01 0.292D+00 0.604D+00 - Coeff: -0.886D-02 0.308D-01 0.821D-01 0.292D+00 0.604D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=5.74D-09 MaxDP=1.39D-07 DE=-6.51D-12 OVMax= 1.92D-07 - - SCF Done: E(UB3LYP) = -118.446206265 A.U. after 7 cycles - NFock= 7 Conv=0.57D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178488050758D+02 PE=-4.185833199612D+02 EE= 1.099072229633D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:10:07 2021, MaxMem= 3355443200 cpu: 33.1 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:10:07 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:10:08 2021, MaxMem= 3355443200 cpu: 3.8 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:10:08 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:10:09 2021, MaxMem= 3355443200 cpu: 12.2 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.00954654D-01-1.07327610D-01-2.66480996D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000000004 0.000000018 0.000000384 - 2 6 -0.000000122 0.000000075 -0.000000429 - 3 6 0.000000282 -0.000000005 -0.000000145 - 4 1 0.000000314 -0.000000180 0.000000112 - 5 1 -0.000000103 -0.000000074 -0.000000125 - 6 1 0.000000170 -0.000000405 0.000000269 - 7 1 0.000000145 0.000000120 0.000000409 - 8 1 0.000000127 0.000000575 -0.000000200 - 9 1 -0.000000441 -0.000000109 -0.000000575 - 10 1 -0.000000376 -0.000000014 0.000000300 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000000575 RMS 0.000000274 - Leave Link 716 at Sat Jun 26 11:10:09 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000000625 RMS 0.000000219 - Search for a saddle point. - Step number 79 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 68 69 70 79 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00012 -0.00000 0.00001 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14290 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34114 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 -0.98244 -0.10751 -0.10737 -0.10728 0.01271 - D2 D1 D4 D3 D6 - 1 0.00298 0.00298 0.00285 0.00285 0.00272 - Eigenvalue 2 is -7.62D-07 should be greater than 0.000000 Eigenvector: - R9 D7 D8 D9 A13 - 1 -0.97177 0.13233 0.13233 0.13233 -0.05597 - D5 D6 D3 D1 D4 - 1 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 - RFO step: Lambda0=1.402516118D-09 Lambda=-1.10799116D-06. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.029 - Iteration 1 RMS(Cart)= 0.01009785 RMS(Int)= 0.00000429 - Iteration 2 RMS(Cart)= 0.00001488 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.15D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83541 -0.00000 0.00000 0.00000 0.00000 2.83541 - R2 2.07063 0.00000 0.00000 0.00000 0.00000 2.07063 - R3 2.06461 0.00000 0.00000 0.00000 0.00000 2.06461 - R4 2.07063 0.00000 0.00000 0.00000 0.00000 2.07063 - R5 2.51215 0.00000 0.00000 -0.00000 -0.00000 2.51215 - R6 2.05764 0.00000 0.00000 0.00000 0.00000 2.05764 - R7 2.05260 0.00000 0.00000 0.00000 0.00000 2.05260 - R8 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 - R9 11.68581 0.00000 0.00000 0.04991 0.04991 11.73572 - A1 1.93829 0.00000 0.00000 0.00000 0.00000 1.93829 - A2 1.94693 -0.00000 0.00000 0.00000 0.00000 1.94693 - A3 1.93828 -0.00000 0.00000 0.00000 0.00000 1.93828 - A4 1.88837 0.00000 0.00000 -0.00000 -0.00000 1.88837 - A5 1.86043 -0.00000 0.00000 -0.00000 -0.00000 1.86043 - A6 1.88836 0.00000 0.00000 0.00000 0.00000 1.88836 - A7 2.18691 0.00000 0.00000 -0.00000 -0.00000 2.18691 - A8 2.02319 -0.00000 0.00000 -0.00000 -0.00000 2.02319 - A9 2.07308 -0.00000 0.00000 0.00000 0.00000 2.07308 - A10 2.12216 0.00000 0.00000 -0.00000 -0.00000 2.12216 - A11 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 - A12 2.03761 -0.00000 0.00000 0.00000 0.00000 2.03761 - A13 2.55510 0.00000 0.00000 0.00271 0.00271 2.55782 - D1 -2.10822 0.00000 0.00000 0.00000 0.00000 -2.10822 - D2 1.03339 0.00000 0.00000 0.00000 0.00000 1.03339 - D3 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 - D4 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 - D5 2.10791 0.00000 0.00000 0.00000 0.00000 2.10791 - D6 -1.03367 0.00000 0.00000 0.00000 0.00000 -1.03366 - D7 -1.72105 0.00000 0.00000 -0.00661 -0.00661 -1.72765 - D8 2.44866 0.00000 0.00000 -0.00661 -0.00661 2.44205 - D9 0.42121 -0.00000 0.00000 -0.00661 -0.00661 0.41461 - D10 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 - D11 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 - D12 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 - D13 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 - Item Value Threshold Converged? - Maximum Force 0.000001 0.000015 YES - RMS Force 0.000000 0.000010 YES - Maximum Displacement 0.041545 0.000060 NO - RMS Displacement 0.010102 0.000040 NO - Predicted change in Energy=-3.283836D-08 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:10:09 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.324884 -0.717883 -0.298248 - 2 6 0 -0.230202 -0.785213 1.094104 - 3 6 0 -1.519188 -0.714389 1.411485 - 4 1 0 0.890586 -1.624404 -0.540785 - 5 1 0 -0.467752 -0.601400 -1.041091 - 6 1 0 1.019831 0.122549 -0.404775 - 7 1 0 0.500688 -0.901601 1.892767 - 8 1 0 1.824918 5.966728 -2.345120 - 9 1 0 -2.286711 -0.598306 0.651722 - 10 1 0 -1.855759 -0.769602 2.440606 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500433 0.000000 - 3 C 2.514717 1.329373 0.000000 - 4 H 1.095729 2.152502 3.232103 0.000000 - 5 H 1.092546 2.156218 2.670846 1.772547 0.000000 - 6 H 1.095730 2.152499 3.232009 1.756999 1.772542 - 7 H 2.205722 1.088856 2.084845 2.568393 3.104114 - 8 H 7.150091 7.851145 8.362563 7.858363 7.077933 - 9 H 2.781577 2.111839 1.086189 3.545442 2.484801 - 10 H 3.501314 2.110864 1.084167 4.142679 3.751943 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568481 0.000000 - 8 H 6.210277 8.178461 0.000000 - 9 H 3.545283 3.066231 8.305795 0.000000 - 10 H 4.142601 2.422890 9.045922 1.848017 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 2.91D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.619382 -0.912249 0.201771 - 2 6 0 0.457489 -0.084277 -0.435496 - 3 6 0 1.185977 0.838240 0.185390 - 4 1 0 -0.392763 -1.981356 0.122561 - 5 1 0 -0.741401 -0.666812 1.259377 - 6 1 0 -1.582084 -0.758519 -0.298425 - 7 1 0 0.639182 -0.271685 -1.492603 - 8 1 0 -7.061858 2.162260 -0.205311 - 9 1 0 1.043141 1.062123 1.238614 - 10 1 0 1.951281 1.403700 -0.334209 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.0992942 5.4689836 4.4585823 - Leave Link 202 at Sat Jun 26 11:10:09 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.3745577894 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:10:09 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 98 98 98 98 98 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:10:10 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:10:10 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 1.000000 0.000057 -0.000129 -0.000824 Ang= 0.10 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462765955954 - Leave Link 401 at Sat Jun 26 11:10:10 2021, MaxMem= 3355443200 cpu: 2.8 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446214089485 - DIIS: error= 1.58D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446214089485 IErMin= 1 ErrMin= 1.58D-04 - ErrMax= 1.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-06 BMatP= 5.78D-06 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=1.36D-05 MaxDP=1.82D-04 OVMax= 6.06D-04 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446216809752 Delta-E= -0.000002720267 Rises=F Damp=F - DIIS: error= 1.94D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446216809752 IErMin= 2 ErrMin= 1.94D-05 - ErrMax= 1.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-08 BMatP= 5.78D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.791D-01 0.108D+01 - Coeff: -0.791D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.227 Goal= None Shift= 0.000 - RMSDP=1.84D-06 MaxDP=2.24D-05 DE=-2.72D-06 OVMax= 1.03D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446206297677 Delta-E= 0.000010512075 Rises=F Damp=F - DIIS: error= 2.99D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446206297677 IErMin= 1 ErrMin= 2.99D-06 - ErrMax= 2.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-09 BMatP= 3.58D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=1.84D-06 MaxDP=2.24D-05 DE= 1.05D-05 OVMax= 2.32D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446206298598 Delta-E= -0.000000000921 Rises=F Damp=F - DIIS: error= 4.34D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446206298598 IErMin= 1 ErrMin= 2.99D-06 - ErrMax= 4.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-09 BMatP= 3.58D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.428D+00 0.572D+00 - Coeff: 0.428D+00 0.572D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=2.56D-07 MaxDP=5.61D-06 DE=-9.21D-10 OVMax= 2.11D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446206298963 Delta-E= -0.000000000365 Rises=F Damp=F - DIIS: error= 2.89D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446206298963 IErMin= 3 ErrMin= 2.89D-06 - ErrMax= 2.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.19D-10 BMatP= 2.34D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.195D-01 0.381D+00 0.600D+00 - Coeff: 0.195D-01 0.381D+00 0.600D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=1.20D-07 MaxDP=1.92D-06 DE=-3.65D-10 OVMax= 9.55D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446206299198 Delta-E= -0.000000000236 Rises=F Damp=F - DIIS: error= 2.91D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446206299198 IErMin= 4 ErrMin= 2.91D-07 - ErrMax= 2.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-11 BMatP= 9.19D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.186D-01 0.123D+00 0.259D+00 0.637D+00 - Coeff: -0.186D-01 0.123D+00 0.259D+00 0.637D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=2.29D-08 MaxDP=5.47D-07 DE=-2.36D-10 OVMax= 9.81D-07 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446206299205 Delta-E= -0.000000000007 Rises=F Damp=F - DIIS: error= 6.61D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446206299205 IErMin= 5 ErrMin= 6.61D-08 - ErrMax= 6.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-12 BMatP= 2.66D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.869D-02 0.316D-01 0.819D-01 0.288D+00 0.607D+00 - Coeff: -0.869D-02 0.316D-01 0.819D-01 0.288D+00 0.607D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=5.61D-09 MaxDP=1.36D-07 DE=-6.88D-12 OVMax= 1.88D-07 - - SCF Done: E(UB3LYP) = -118.446206299 A.U. after 7 cycles - NFock= 7 Conv=0.56D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178488040874D+02 PE=-4.185702586214D+02 EE= 1.099006904453D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:10:14 2021, MaxMem= 3355443200 cpu: 33.3 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:10:14 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:10:14 2021, MaxMem= 3355443200 cpu: 3.3 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:10:14 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:10:16 2021, MaxMem= 3355443200 cpu: 11.8 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.00978176D-01-1.07310669D-01-2.66258943D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000000014 0.000000006 0.000000329 - 2 6 -0.000000079 0.000000073 -0.000000369 - 3 6 0.000000202 0.000000006 -0.000000128 - 4 1 0.000000294 -0.000000141 0.000000128 - 5 1 -0.000000054 -0.000000085 -0.000000082 - 6 1 0.000000121 -0.000000487 0.000000296 - 7 1 0.000000084 0.000000128 0.000000350 - 8 1 0.000000138 0.000000632 -0.000000220 - 9 1 -0.000000369 -0.000000122 -0.000000512 - 10 1 -0.000000350 -0.000000008 0.000000208 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000000632 RMS 0.000000257 - Leave Link 716 at Sat Jun 26 11:10:16 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000000687 RMS 0.000000204 - Search for a saddle point. - Step number 80 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 69 70 80 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00012 -0.00000 0.00001 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14290 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34114 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 -0.98247 -0.10744 -0.10730 -0.10721 0.01223 - D2 D1 D4 D3 D6 - 1 0.00298 0.00298 0.00285 0.00285 0.00272 - Eigenvalue 2 is -8.05D-07 should be greater than 0.000000 Eigenvector: - R9 D7 D8 D9 A13 - 1 -0.97263 0.13037 0.13037 0.13036 -0.05483 - D5 D6 D3 D1 D4 - 1 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 - RFO step: Lambda0=1.541068477D-09 Lambda=-1.19207082D-06. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.029 - Iteration 1 RMS(Cart)= 0.01002594 RMS(Int)= 0.00000409 - Iteration 2 RMS(Cart)= 0.00001429 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.15D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83541 -0.00000 0.00000 0.00000 0.00000 2.83541 - R2 2.07063 0.00000 0.00000 0.00000 0.00000 2.07063 - R3 2.06461 0.00000 0.00000 0.00000 0.00000 2.06461 - R4 2.07063 0.00000 0.00000 0.00000 0.00000 2.07063 - R5 2.51215 0.00000 0.00000 -0.00000 -0.00000 2.51215 - R6 2.05764 0.00000 0.00000 0.00000 0.00000 2.05764 - R7 2.05260 0.00000 0.00000 0.00000 0.00000 2.05260 - R8 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 - R9 11.73572 0.00000 0.00000 0.04992 0.04992 11.78564 - A1 1.93829 0.00000 0.00000 0.00000 0.00000 1.93829 - A2 1.94693 -0.00000 0.00000 0.00000 0.00000 1.94693 - A3 1.93828 -0.00000 0.00000 0.00000 0.00000 1.93828 - A4 1.88837 0.00000 0.00000 -0.00000 -0.00000 1.88837 - A5 1.86043 -0.00000 0.00000 -0.00000 -0.00000 1.86043 - A6 1.88836 0.00000 0.00000 0.00000 0.00000 1.88836 - A7 2.18691 0.00000 0.00000 0.00000 0.00000 2.18691 - A8 2.02319 -0.00000 0.00000 -0.00000 -0.00000 2.02319 - A9 2.07308 -0.00000 0.00000 0.00000 0.00000 2.07308 - A10 2.12216 0.00000 0.00000 -0.00000 -0.00000 2.12216 - A11 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 - A12 2.03761 -0.00000 0.00000 0.00000 0.00000 2.03761 - A13 2.55782 0.00000 0.00000 0.00264 0.00264 2.56046 - D1 -2.10822 0.00000 0.00000 0.00000 0.00000 -2.10822 - D2 1.03339 0.00000 0.00000 0.00000 0.00000 1.03339 - D3 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00014 - D4 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 - D5 2.10791 0.00000 0.00000 0.00000 0.00000 2.10792 - D6 -1.03366 0.00000 0.00000 0.00000 0.00000 -1.03366 - D7 -1.72765 0.00000 0.00000 -0.00648 -0.00648 -1.73413 - D8 2.44205 0.00000 0.00000 -0.00648 -0.00648 2.43557 - D9 0.41461 -0.00000 0.00000 -0.00648 -0.00648 0.40813 - D10 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 - D11 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 - D12 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 - D13 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 - Item Value Threshold Converged? - Maximum Force 0.000001 0.000015 YES - RMS Force 0.000000 0.000010 YES - Maximum Displacement 0.041460 0.000060 NO - RMS Displacement 0.010030 0.000040 NO - Predicted change in Energy=-3.598119D-08 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:10:16 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.323410 -0.717959 -0.296819 - 2 6 0 -0.231358 -0.788009 1.095525 - 3 6 0 -1.520418 -0.719800 1.413180 - 4 1 0 0.890629 -1.623200 -0.540588 - 5 1 0 -0.469532 -0.601892 -1.039401 - 6 1 0 1.016901 0.123796 -0.402377 - 7 1 0 0.499846 -0.904157 1.893936 - 8 1 0 1.836812 5.988667 -2.358741 - 9 1 0 -2.288249 -0.604070 0.653674 - 10 1 0 -1.856745 -0.776897 2.442278 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500433 0.000000 - 3 C 2.514717 1.329373 0.000000 - 4 H 1.095729 2.152503 3.232103 0.000000 - 5 H 1.092546 2.156219 2.670846 1.772547 0.000000 - 6 H 1.095730 2.152499 3.232010 1.756999 1.772542 - 7 H 2.205722 1.088857 2.084845 2.568393 3.104114 - 8 H 7.177795 7.882425 8.396542 7.882986 7.106008 - 9 H 2.781577 2.111839 1.086189 3.545441 2.484802 - 10 H 3.501315 2.110865 1.084167 4.142678 3.751943 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568480 0.000000 - 8 H 6.236692 8.208761 0.000000 - 9 H 3.545285 3.066231 8.339961 0.000000 - 10 H 4.142602 2.422890 9.081025 1.848017 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 2.86D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.617978 -0.911721 0.201946 - 2 6 0 0.458779 -0.083801 -0.435583 - 3 6 0 1.187596 0.838543 0.185174 - 4 1 0 -0.391519 -1.980847 0.122520 - 5 1 0 -0.739604 -0.666406 1.259625 - 6 1 0 -1.580832 -0.757807 -0.297901 - 7 1 0 0.640085 -0.271094 -1.492777 - 8 1 0 -7.096457 2.151745 -0.204545 - 9 1 0 1.045150 1.062306 1.238476 - 10 1 0 1.952793 1.403974 -0.334615 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.1116341 5.4387494 4.4399806 - Leave Link 202 at Sat Jun 26 11:10:16 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.3681065012 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:10:16 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 98 98 98 98 98 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:10:16 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:10:16 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 1.000000 0.000051 -0.000127 -0.000814 Ang= 0.09 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462765876699 - Leave Link 401 at Sat Jun 26 11:10:17 2021, MaxMem= 3355443200 cpu: 2.9 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446214172499 - DIIS: error= 1.55D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446214172499 IErMin= 1 ErrMin= 1.55D-04 - ErrMax= 1.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-06 BMatP= 5.52D-06 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.55D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=1.33D-05 MaxDP=1.78D-04 OVMax= 5.93D-04 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446216766558 Delta-E= -0.000002594059 Rises=F Damp=F - DIIS: error= 1.90D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446216766558 IErMin= 2 ErrMin= 1.90D-05 - ErrMax= 1.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-08 BMatP= 5.52D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.791D-01 0.108D+01 - Coeff: -0.791D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.227 Goal= None Shift= 0.000 - RMSDP=1.80D-06 MaxDP=2.19D-05 DE=-2.59D-06 OVMax= 1.00D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446206333634 Delta-E= 0.000010432923 Rises=F Damp=F - DIIS: error= 2.98D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446206333634 IErMin= 1 ErrMin= 2.98D-06 - ErrMax= 2.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-09 BMatP= 3.52D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=1.80D-06 MaxDP=2.19D-05 DE= 1.04D-05 OVMax= 2.30D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446206334547 Delta-E= -0.000000000912 Rises=F Damp=F - DIIS: error= 4.28D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446206334547 IErMin= 1 ErrMin= 2.98D-06 - ErrMax= 4.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-09 BMatP= 3.52D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.425D+00 0.575D+00 - Coeff: 0.425D+00 0.575D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=2.54D-07 MaxDP=5.55D-06 DE=-9.12D-10 OVMax= 2.09D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446206334895 Delta-E= -0.000000000348 Rises=F Damp=F - DIIS: error= 2.88D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446206334895 IErMin= 3 ErrMin= 2.88D-06 - ErrMax= 2.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.12D-10 BMatP= 2.27D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.179D-01 0.383D+00 0.599D+00 - Coeff: 0.179D-01 0.383D+00 0.599D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=1.19D-07 MaxDP=1.90D-06 DE=-3.48D-10 OVMax= 9.50D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446206335128 Delta-E= -0.000000000233 Rises=F Damp=F - DIIS: error= 2.88D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446206335128 IErMin= 4 ErrMin= 2.88D-07 - ErrMax= 2.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-11 BMatP= 9.12D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.185D-01 0.125D+00 0.260D+00 0.634D+00 - Coeff: -0.185D-01 0.125D+00 0.260D+00 0.634D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=2.26D-08 MaxDP=5.41D-07 DE=-2.33D-10 OVMax= 9.69D-07 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446206335135 Delta-E= -0.000000000007 Rises=F Damp=F - DIIS: error= 6.48D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446206335135 IErMin= 5 ErrMin= 6.48D-08 - ErrMax= 6.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-12 BMatP= 2.61D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.856D-02 0.322D-01 0.817D-01 0.286D+00 0.608D+00 - Coeff: -0.856D-02 0.322D-01 0.817D-01 0.286D+00 0.608D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=5.51D-09 MaxDP=1.33D-07 DE=-6.62D-12 OVMax= 1.85D-07 - - SCF Done: E(UB3LYP) = -118.446206335 A.U. after 7 cycles - NFock= 7 Conv=0.55D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178488029578D+02 PE=-4.185573510213D+02 EE= 1.098942352271D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:10:21 2021, MaxMem= 3355443200 cpu: 35.8 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:10:21 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:10:21 2021, MaxMem= 3355443200 cpu: 3.9 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:10:21 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:10:23 2021, MaxMem= 3355443200 cpu: 13.2 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.01000054D-01-1.07295771D-01-2.66050115D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000000059 0.000000024 0.000000263 - 2 6 -0.000000036 0.000000064 -0.000000305 - 3 6 0.000000112 0.000000017 -0.000000105 - 4 1 0.000000265 -0.000000103 0.000000147 - 5 1 -0.000000002 -0.000000101 -0.000000033 - 6 1 0.000000058 -0.000000528 0.000000302 - 7 1 0.000000015 0.000000135 0.000000284 - 8 1 0.000000137 0.000000630 -0.000000217 - 9 1 -0.000000287 -0.000000137 -0.000000440 - 10 1 -0.000000320 -0.000000001 0.000000105 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000000630 RMS 0.000000235 - Leave Link 716 at Sat Jun 26 11:10:23 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000000685 RMS 0.000000183 - Search for a saddle point. - Step number 81 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 70 81 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00012 -0.00000 0.00001 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14290 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34114 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 -0.98249 -0.10738 -0.10724 -0.10715 0.01182 - D2 D1 D4 D3 D6 - 1 0.00298 0.00298 0.00285 0.00285 0.00272 - Eigenvalue 2 is -7.26D-07 should be greater than 0.000000 Eigenvector: - R9 D7 D8 D9 A13 - 1 -0.97297 0.12961 0.12961 0.12960 -0.05416 - D5 D6 D3 D1 D4 - 1 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 - RFO step: Lambda0=1.663044638D-09 Lambda=-1.13123700D-06. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.031 - Iteration 1 RMS(Cart)= 0.00998419 RMS(Int)= 0.00000397 - Iteration 2 RMS(Cart)= 0.00001391 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.14D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83541 -0.00000 0.00000 0.00000 0.00000 2.83541 - R2 2.07063 0.00000 0.00000 0.00000 0.00000 2.07063 - R3 2.06461 0.00000 0.00000 0.00000 0.00000 2.06461 - R4 2.07063 0.00000 0.00000 0.00000 0.00000 2.07063 - R5 2.51215 0.00000 0.00000 0.00000 0.00000 2.51215 - R6 2.05764 0.00000 0.00000 0.00000 0.00000 2.05764 - R7 2.05260 0.00000 0.00000 0.00000 0.00000 2.05260 - R8 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 - R9 11.78564 0.00000 0.00000 0.04992 0.04992 11.83556 - A1 1.93829 0.00000 0.00000 0.00000 0.00000 1.93829 - A2 1.94693 -0.00000 0.00000 0.00000 0.00000 1.94693 - A3 1.93828 -0.00000 0.00000 -0.00000 -0.00000 1.93828 - A4 1.88837 0.00000 0.00000 -0.00000 -0.00000 1.88837 - A5 1.86043 -0.00000 0.00000 -0.00000 -0.00000 1.86043 - A6 1.88836 0.00000 0.00000 0.00000 0.00000 1.88836 - A7 2.18691 0.00000 0.00000 0.00000 0.00000 2.18691 - A8 2.02319 -0.00000 0.00000 -0.00000 -0.00000 2.02319 - A9 2.07308 -0.00000 0.00000 0.00000 0.00000 2.07308 - A10 2.12216 0.00000 0.00000 -0.00000 -0.00000 2.12216 - A11 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 - A12 2.03761 -0.00000 0.00000 0.00000 0.00000 2.03761 - A13 2.56046 0.00000 0.00000 0.00259 0.00259 2.56305 - D1 -2.10822 0.00000 0.00000 0.00000 0.00000 -2.10822 - D2 1.03339 0.00000 0.00000 0.00000 0.00000 1.03339 - D3 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 - D4 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 - D5 2.10792 0.00000 0.00000 0.00000 0.00000 2.10792 - D6 -1.03366 0.00000 0.00000 0.00000 0.00000 -1.03366 - D7 -1.73413 0.00000 0.00000 -0.00642 -0.00642 -1.74055 - D8 2.43557 0.00000 0.00000 -0.00642 -0.00642 2.42915 - D9 0.40813 -0.00000 0.00000 -0.00642 -0.00642 0.40171 - D10 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 - D11 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 - D12 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 - D13 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 - Item Value Threshold Converged? - Maximum Force 0.000001 0.000015 YES - RMS Force 0.000000 0.000010 YES - Maximum Displacement 0.041392 0.000060 NO - RMS Displacement 0.009988 0.000040 NO - Predicted change in Energy=-3.568043D-08 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:10:23 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.321941 -0.718065 -0.295396 - 2 6 0 -0.232508 -0.790792 1.096939 - 3 6 0 -1.521636 -0.725169 1.414860 - 4 1 0 0.890658 -1.622038 -0.540375 - 5 1 0 -0.471304 -0.602416 -1.037721 - 6 1 0 1.013988 0.124996 -0.400002 - 7 1 0 0.499007 -0.906693 1.895101 - 8 1 0 1.848638 6.010571 -2.372283 - 9 1 0 -2.289771 -0.609795 0.655608 - 10 1 0 -1.857718 -0.784120 2.443934 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500433 0.000000 - 3 C 2.514717 1.329373 0.000000 - 4 H 1.095729 2.152503 3.232102 0.000000 - 5 H 1.092546 2.156219 2.670846 1.772547 0.000000 - 6 H 1.095730 2.152499 3.232011 1.756999 1.772542 - 7 H 2.205722 1.088857 2.084846 2.568394 3.104115 - 8 H 7.205471 7.913610 8.430385 7.907613 7.134058 - 9 H 2.781577 2.111840 1.086189 3.545440 2.484802 - 10 H 3.501315 2.110865 1.084168 4.142678 3.751944 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568479 0.000000 - 8 H 6.263109 8.238970 0.000000 - 9 H 3.545287 3.066231 8.373996 0.000000 - 10 H 4.142603 2.422890 9.115967 1.848018 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 2.81D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.616585 -0.911196 0.202116 - 2 6 0 0.460059 -0.083330 -0.435671 - 3 6 0 1.189213 0.838833 0.184962 - 4 1 0 -0.390293 -1.980340 0.122467 - 5 1 0 -0.737816 -0.666009 1.259870 - 6 1 0 -1.579592 -0.757089 -0.297378 - 7 1 0 0.640976 -0.270500 -1.492953 - 8 1 0 -7.130860 2.141391 -0.203779 - 9 1 0 1.047160 1.062469 1.238344 - 10 1 0 1.954305 1.404235 -0.335013 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.1238878 5.4088343 4.4215132 - Leave Link 202 at Sat Jun 26 11:10:23 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.3617211877 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:10:23 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 98 98 98 98 98 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:10:23 2021, MaxMem= 3355443200 cpu: 1.2 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:10:23 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 1.000000 0.000049 -0.000126 -0.000800 Ang= 0.09 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462765831012 - Leave Link 401 at Sat Jun 26 11:10:23 2021, MaxMem= 3355443200 cpu: 2.8 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446214194727 - DIIS: error= 1.53D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446214194727 IErMin= 1 ErrMin= 1.53D-04 - ErrMax= 1.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-06 BMatP= 5.39D-06 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=1.31D-05 MaxDP=1.76D-04 OVMax= 5.86D-04 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446216728084 Delta-E= -0.000002533358 Rises=F Damp=F - DIIS: error= 1.88D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446216728084 IErMin= 2 ErrMin= 1.88D-05 - ErrMax= 1.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-08 BMatP= 5.39D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.791D-01 0.108D+01 - Coeff: -0.791D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.227 Goal= None Shift= 0.000 - RMSDP=1.77D-06 MaxDP=2.16D-05 DE=-2.53D-06 OVMax= 9.91D-05 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446206368295 Delta-E= 0.000010359789 Rises=F Damp=F - DIIS: error= 2.97D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446206368295 IErMin= 1 ErrMin= 2.97D-06 - ErrMax= 2.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-09 BMatP= 3.49D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=1.77D-06 MaxDP=2.16D-05 DE= 1.04D-05 OVMax= 2.28D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446206369203 Delta-E= -0.000000000908 Rises=F Damp=F - DIIS: error= 4.24D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446206369203 IErMin= 1 ErrMin= 2.97D-06 - ErrMax= 4.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-09 BMatP= 3.49D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.424D+00 0.576D+00 - Coeff: 0.424D+00 0.576D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=2.52D-07 MaxDP=5.52D-06 DE=-9.08D-10 OVMax= 2.08D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446206369543 Delta-E= -0.000000000339 Rises=F Damp=F - DIIS: error= 2.88D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446206369543 IErMin= 3 ErrMin= 2.88D-06 - ErrMax= 2.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-10 BMatP= 2.24D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.172D-01 0.385D+00 0.598D+00 - Coeff: 0.172D-01 0.385D+00 0.598D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=1.19D-07 MaxDP=1.90D-06 DE=-3.39D-10 OVMax= 9.47D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446206369776 Delta-E= -0.000000000234 Rises=F Damp=F - DIIS: error= 2.87D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446206369776 IErMin= 4 ErrMin= 2.87D-07 - ErrMax= 2.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-11 BMatP= 9.08D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.185D-01 0.126D+00 0.260D+00 0.632D+00 - Coeff: -0.185D-01 0.126D+00 0.260D+00 0.632D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=2.24D-08 MaxDP=5.38D-07 DE=-2.34D-10 OVMax= 9.61D-07 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446206369782 Delta-E= -0.000000000006 Rises=F Damp=F - DIIS: error= 6.42D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446206369782 IErMin= 5 ErrMin= 6.42D-08 - ErrMax= 6.42D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-12 BMatP= 2.57D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.849D-02 0.325D-01 0.815D-01 0.285D+00 0.609D+00 - Coeff: -0.849D-02 0.325D-01 0.815D-01 0.285D+00 0.609D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=5.46D-09 MaxDP=1.32D-07 DE=-5.51D-12 OVMax= 1.83D-07 - - SCF Done: E(UB3LYP) = -118.446206370 A.U. after 7 cycles - NFock= 7 Conv=0.55D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178488017702D+02 PE=-4.185445756561D+02 EE= 1.098878463284D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:10:27 2021, MaxMem= 3355443200 cpu: 33.3 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:10:27 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:10:28 2021, MaxMem= 3355443200 cpu: 3.4 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:10:28 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:10:29 2021, MaxMem= 3355443200 cpu: 12.1 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.01022974D-01-1.07280080D-01-2.65848465D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000000116 0.000000052 0.000000195 - 2 6 0.000000007 0.000000053 -0.000000237 - 3 6 0.000000018 0.000000028 -0.000000079 - 4 1 0.000000232 -0.000000065 0.000000168 - 5 1 0.000000053 -0.000000119 0.000000017 - 6 1 -0.000000009 -0.000000543 0.000000294 - 7 1 -0.000000057 0.000000142 0.000000214 - 8 1 0.000000130 0.000000598 -0.000000203 - 9 1 -0.000000201 -0.000000153 -0.000000364 - 10 1 -0.000000288 0.000000007 -0.000000005 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000000598 RMS 0.000000214 - Leave Link 716 at Sat Jun 26 11:10:29 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000000648 RMS 0.000000163 - Search for a saddle point. - Step number 82 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 74 75 76 82 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00012 -0.00000 0.00001 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14290 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34114 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 -0.98267 -0.10693 -0.10680 -0.10670 0.00855 - D2 D1 D4 D3 D6 - 1 0.00298 0.00298 0.00285 0.00285 0.00272 - Eigenvalue 2 is -7.77D-07 should be greater than 0.000000 Eigenvector: - R9 D7 D8 D9 A13 - 1 -0.97758 0.11849 0.11849 0.11849 -0.04714 - D5 D6 D3 D1 D4 - 1 -0.00006 -0.00005 -0.00005 -0.00005 -0.00005 - RFO step: Lambda0=1.789588501D-09 Lambda=-1.14031454D-06. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.029 - Iteration 1 RMS(Cart)= 0.00968823 RMS(Int)= 0.00000301 - Iteration 2 RMS(Cart)= 0.00001160 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.11D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83541 -0.00000 0.00000 0.00000 0.00000 2.83541 - R2 2.07063 0.00000 0.00000 0.00000 0.00000 2.07063 - R3 2.06461 0.00000 0.00000 0.00000 0.00000 2.06461 - R4 2.07063 0.00000 0.00000 0.00000 0.00000 2.07063 - R5 2.51215 0.00000 0.00000 0.00000 0.00000 2.51215 - R6 2.05764 0.00000 0.00000 0.00000 0.00000 2.05764 - R7 2.05260 0.00000 0.00000 0.00000 0.00000 2.05260 - R8 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 - R9 11.83556 0.00000 0.00000 0.04994 0.04994 11.88550 - A1 1.93829 0.00000 0.00000 0.00000 0.00000 1.93829 - A2 1.94693 -0.00000 0.00000 0.00000 0.00000 1.94693 - A3 1.93828 -0.00000 0.00000 -0.00000 -0.00000 1.93828 - A4 1.88837 0.00000 0.00000 -0.00000 -0.00000 1.88837 - A5 1.86043 -0.00000 0.00000 -0.00000 -0.00000 1.86043 - A6 1.88836 0.00000 0.00000 0.00000 0.00000 1.88836 - A7 2.18691 0.00000 0.00000 0.00000 0.00000 2.18691 - A8 2.02319 -0.00000 0.00000 -0.00000 -0.00000 2.02319 - A9 2.07308 -0.00000 0.00000 0.00000 0.00000 2.07308 - A10 2.12216 0.00000 0.00000 -0.00000 -0.00000 2.12216 - A11 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 - A12 2.03761 -0.00000 0.00000 0.00000 0.00000 2.03761 - A13 2.56305 0.00000 0.00000 0.00223 0.00223 2.56528 - D1 -2.10822 0.00000 0.00000 0.00000 0.00000 -2.10821 - D2 1.03339 0.00000 0.00000 0.00000 0.00000 1.03340 - D3 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 - D4 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 - D5 2.10792 0.00000 0.00000 0.00000 0.00000 2.10792 - D6 -1.03366 0.00000 0.00000 0.00000 0.00000 -1.03366 - D7 -1.74055 0.00000 0.00000 -0.00586 -0.00586 -1.74641 - D8 2.42915 0.00000 0.00000 -0.00586 -0.00586 2.42329 - D9 0.40171 -0.00000 0.00000 -0.00586 -0.00586 0.39585 - D10 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 - D11 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 - D12 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 - D13 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 - Item Value Threshold Converged? - Maximum Force 0.000001 0.000015 YES - RMS Force 0.000000 0.000010 YES - Maximum Displacement 0.041133 0.000060 NO - RMS Displacement 0.009692 0.000040 NO - Predicted change in Energy=-3.370840D-08 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:10:29 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.320570 -0.718429 -0.294005 - 2 6 0 -0.233614 -0.793550 1.098309 - 3 6 0 -1.522799 -0.730155 1.416450 - 4 1 0 0.890563 -1.621300 -0.540083 - 5 1 0 -0.472926 -0.603074 -1.036107 - 6 1 0 1.011389 0.125749 -0.397723 - 7 1 0 0.498160 -0.909306 1.896255 - 8 1 0 1.859820 6.032338 -2.385342 - 9 1 0 -2.291188 -0.615025 0.657417 - 10 1 0 -1.858678 -0.790769 2.445494 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500433 0.000000 - 3 C 2.514717 1.329373 0.000000 - 4 H 1.095729 2.152503 3.232101 0.000000 - 5 H 1.092546 2.156219 2.670846 1.772548 0.000000 - 6 H 1.095730 2.152499 3.232013 1.756999 1.772543 - 7 H 2.205722 1.088857 2.084846 2.568396 3.104115 - 8 H 7.232969 7.944245 8.463276 7.932378 7.161762 - 9 H 2.781577 2.111840 1.086189 3.545438 2.484802 - 10 H 3.501315 2.110865 1.084168 4.142677 3.751944 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568478 0.000000 - 8 H 6.289536 8.268773 0.000000 - 9 H 3.545289 3.066232 8.406942 0.000000 - 10 H 4.142605 2.422890 9.149808 1.848018 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 2.81D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.615027 -0.910908 0.202271 - 2 6 0 0.461347 -0.082863 -0.435741 - 3 6 0 1.190543 0.839353 0.184761 - 4 1 0 -0.388617 -1.980018 0.122499 - 5 1 0 -0.736018 -0.665802 1.260071 - 6 1 0 -1.578181 -0.756896 -0.296968 - 7 1 0 0.642013 -0.269944 -1.493082 - 8 1 0 -7.164533 2.131377 -0.203084 - 9 1 0 1.048734 1.062904 1.238195 - 10 1 0 1.955428 1.404886 -0.335376 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.1316648 5.3804223 4.4034501 - Leave Link 202 at Sat Jun 26 11:10:29 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.3554847954 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:10:29 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 98 98 98 98 98 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:10:29 2021, MaxMem= 3355443200 cpu: 1.1 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:10:29 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 1.000000 0.000051 -0.000113 -0.000823 Ang= 0.10 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462765794316 - Leave Link 401 at Sat Jun 26 11:10:30 2021, MaxMem= 3355443200 cpu: 2.7 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446214800123 - DIIS: error= 1.31D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446214800123 IErMin= 1 ErrMin= 1.31D-04 - ErrMax= 1.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-06 BMatP= 4.07D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=1.14D-05 MaxDP=1.51D-04 OVMax= 5.06D-04 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446216717813 Delta-E= -0.000001917690 Rises=F Damp=F - DIIS: error= 1.60D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446216717813 IErMin= 2 ErrMin= 1.60D-05 - ErrMax= 1.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-08 BMatP= 4.07D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.791D-01 0.108D+01 - Coeff: -0.791D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.227 Goal= None Shift= 0.000 - RMSDP=1.55D-06 MaxDP=1.87D-05 DE=-1.92D-06 OVMax= 8.57D-05 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446206400514 Delta-E= 0.000010317300 Rises=F Damp=F - DIIS: error= 2.97D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446206400514 IErMin= 1 ErrMin= 2.97D-06 - ErrMax= 2.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-09 BMatP= 3.19D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=1.55D-06 MaxDP=1.87D-05 DE= 1.03D-05 OVMax= 2.11D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446206401404 Delta-E= -0.000000000891 Rises=F Damp=F - DIIS: error= 3.79D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446206401404 IErMin= 1 ErrMin= 2.97D-06 - ErrMax= 3.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-09 BMatP= 3.19D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.400D+00 0.600D+00 - Coeff: 0.400D+00 0.600D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=2.35D-07 MaxDP=5.19D-06 DE=-8.91D-10 OVMax= 1.93D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446206401638 Delta-E= -0.000000000233 Rises=F Damp=F - DIIS: error= 2.84D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446206401638 IErMin= 3 ErrMin= 2.84D-06 - ErrMax= 2.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.80D-10 BMatP= 1.79D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.951D-02 0.409D+00 0.582D+00 - Coeff: 0.951D-02 0.409D+00 0.582D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=1.15D-07 MaxDP=1.90D-06 DE=-2.33D-10 OVMax= 9.28D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446206401862 Delta-E= -0.000000000225 Rises=F Damp=F - DIIS: error= 2.74D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446206401862 IErMin= 4 ErrMin= 2.74D-07 - ErrMax= 2.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-11 BMatP= 8.80D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.182D-01 0.142D+00 0.258D+00 0.618D+00 - Coeff: -0.182D-01 0.142D+00 0.258D+00 0.618D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=2.09D-08 MaxDP=5.05D-07 DE=-2.25D-10 OVMax= 9.12D-07 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446206401868 Delta-E= -0.000000000006 Rises=F Damp=F - DIIS: error= 5.95D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446206401868 IErMin= 5 ErrMin= 5.95D-08 - ErrMax= 5.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-12 BMatP= 2.29D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.781D-02 0.364D-01 0.795D-01 0.274D+00 0.617D+00 - Coeff: -0.781D-02 0.364D-01 0.795D-01 0.274D+00 0.617D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=4.97D-09 MaxDP=1.21D-07 DE=-5.63D-12 OVMax= 1.66D-07 - - SCF Done: E(UB3LYP) = -118.446206402 A.U. after 7 cycles - NFock= 7 Conv=0.50D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178487999786D+02 PE=-4.185320984913D+02 EE= 1.098816073154D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:10:34 2021, MaxMem= 3355443200 cpu: 33.1 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:10:34 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:10:34 2021, MaxMem= 3355443200 cpu: 3.5 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:10:34 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:10:36 2021, MaxMem= 3355443200 cpu: 14.4 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.01015783D-01-1.07292544D-01-2.65655186D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000000173 0.000000088 0.000000102 - 2 6 0.000000070 0.000000034 -0.000000129 - 3 6 -0.000000117 0.000000038 -0.000000050 - 4 1 0.000000188 -0.000000002 0.000000195 - 5 1 0.000000138 -0.000000129 0.000000097 - 6 1 -0.000000093 -0.000000568 0.000000276 - 7 1 -0.000000165 0.000000148 0.000000105 - 8 1 0.000000120 0.000000551 -0.000000183 - 9 1 -0.000000074 -0.000000176 -0.000000241 - 10 1 -0.000000240 0.000000016 -0.000000172 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000000568 RMS 0.000000201 - Leave Link 716 at Sat Jun 26 11:10:36 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000000595 RMS 0.000000145 - Search for a saddle point. - Step number 83 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 72 73 74 75 76 - 77 78 83 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00012 -0.00000 0.00001 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14290 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34114 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 -0.98273 -0.10678 -0.10664 -0.10655 0.00735 - D2 D1 D4 D3 D6 - 1 0.00298 0.00298 0.00285 0.00285 0.00272 - Eigenvalue 2 is -2.59D-07 should be greater than 0.000000 Eigenvector: - R9 D7 D8 D9 A13 - 1 -0.97699 0.12019 0.12019 0.12019 -0.04644 - D5 D6 D3 D1 D4 - 1 -0.00005 -0.00004 -0.00004 -0.00004 -0.00004 - RFO step: Lambda0=1.846200643D-09 Lambda=-7.36227245D-07. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.041 - Iteration 1 RMS(Cart)= 0.00965404 RMS(Int)= 0.00000289 - Iteration 2 RMS(Cart)= 0.00001141 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.10D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83541 -0.00000 0.00000 0.00000 0.00000 2.83541 - R2 2.07063 0.00000 0.00000 0.00000 0.00000 2.07063 - R3 2.06461 -0.00000 0.00000 0.00000 0.00000 2.06461 - R4 2.07063 -0.00000 0.00000 0.00000 0.00000 2.07063 - R5 2.51215 0.00000 0.00000 0.00000 0.00000 2.51215 - R6 2.05764 -0.00000 0.00000 0.00000 0.00000 2.05764 - R7 2.05260 0.00000 0.00000 0.00000 0.00000 2.05260 - R8 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 - R9 11.88550 0.00000 0.00000 0.04994 0.04994 11.93544 - A1 1.93829 0.00000 0.00000 0.00000 0.00000 1.93829 - A2 1.94693 -0.00000 0.00000 0.00000 0.00000 1.94693 - A3 1.93828 -0.00000 0.00000 -0.00000 -0.00000 1.93828 - A4 1.88837 0.00000 0.00000 -0.00000 -0.00000 1.88837 - A5 1.86043 -0.00000 0.00000 -0.00000 -0.00000 1.86043 - A6 1.88836 0.00000 0.00000 0.00000 0.00000 1.88836 - A7 2.18691 0.00000 0.00000 0.00000 0.00000 2.18691 - A8 2.02319 -0.00000 0.00000 -0.00000 -0.00000 2.02319 - A9 2.07308 -0.00000 0.00000 0.00000 0.00000 2.07308 - A10 2.12216 0.00000 0.00000 -0.00000 -0.00000 2.12216 - A11 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 - A12 2.03761 -0.00000 0.00000 0.00000 0.00000 2.03761 - A13 2.56528 0.00000 0.00000 0.00213 0.00213 2.56741 - D1 -2.10821 0.00000 0.00000 0.00000 0.00000 -2.10821 - D2 1.03340 0.00000 0.00000 0.00000 0.00000 1.03340 - D3 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00013 - D4 3.14147 0.00000 0.00000 0.00000 0.00000 3.14148 - D5 2.10792 0.00000 0.00000 0.00000 0.00000 2.10793 - D6 -1.03366 0.00000 0.00000 0.00000 0.00000 -1.03365 - D7 -1.74641 0.00000 0.00000 -0.00589 -0.00589 -1.75230 - D8 2.42329 0.00000 0.00000 -0.00589 -0.00589 2.41741 - D9 0.39585 -0.00000 0.00000 -0.00589 -0.00589 0.38996 - D10 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 - D11 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 - D12 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 - D13 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 - Item Value Threshold Converged? - Maximum Force 0.000001 0.000015 YES - RMS Force 0.000000 0.000010 YES - Maximum Displacement 0.041034 0.000060 NO - RMS Displacement 0.009658 0.000040 NO - Predicted change in Energy=-3.038692D-08 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:10:36 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.319215 -0.718799 -0.292605 - 2 6 0 -0.234716 -0.796324 1.099677 - 3 6 0 -1.523956 -0.735104 1.418025 - 4 1 0 0.890441 -1.620586 -0.539800 - 5 1 0 -0.474519 -0.603682 -1.034490 - 6 1 0 1.008846 0.126462 -0.395406 - 7 1 0 0.497302 -0.911989 1.897412 - 8 1 0 1.870910 6.054053 -2.398387 - 9 1 0 -2.292584 -0.620161 0.659207 - 10 1 0 -1.859642 -0.797392 2.447033 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500433 0.000000 - 3 C 2.514717 1.329373 0.000000 - 4 H 1.095729 2.152503 3.232100 0.000000 - 5 H 1.092547 2.156219 2.670847 1.772548 0.000000 - 6 H 1.095731 2.152499 3.232014 1.756999 1.772543 - 7 H 2.205722 1.088857 2.084846 2.568397 3.104116 - 8 H 7.260413 7.974821 8.496044 7.957119 7.189345 - 9 H 2.781577 2.111840 1.086189 3.545436 2.484802 - 10 H 3.501315 2.110865 1.084168 4.142677 3.751945 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568476 0.000000 - 8 H 6.315965 8.298579 0.000000 - 9 H 3.545292 3.066232 8.439709 0.000000 - 10 H 4.142606 2.422891 9.183539 1.848018 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 2.77D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.613497 -0.910600 0.202435 - 2 6 0 0.462650 -0.082433 -0.435801 - 3 6 0 1.191869 0.839867 0.184549 - 4 1 0 -0.386979 -1.979685 0.122621 - 5 1 0 -0.734301 -0.665503 1.260259 - 6 1 0 -1.576771 -0.756702 -0.296608 - 7 1 0 0.643120 -0.269495 -1.493179 - 8 1 0 -7.198032 2.121489 -0.202459 - 9 1 0 1.050252 1.063403 1.238012 - 10 1 0 1.956583 1.405487 -0.335746 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.1395722 5.3522695 4.3855032 - Leave Link 202 at Sat Jun 26 11:10:36 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.3493115455 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:10:36 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 98 98 98 98 98 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:10:36 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:10:36 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 1.000000 0.000066 -0.000107 -0.000809 Ang= 0.09 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462765790465 - Leave Link 401 at Sat Jun 26 11:10:36 2021, MaxMem= 3355443200 cpu: 2.8 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446214846089 - DIIS: error= 1.29D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446214846089 IErMin= 1 ErrMin= 1.29D-04 - ErrMax= 1.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-06 BMatP= 3.95D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=1.12D-05 MaxDP=1.48D-04 OVMax= 4.95D-04 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446216708619 Delta-E= -0.000001862530 Rises=F Damp=F - DIIS: error= 1.54D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446216708619 IErMin= 2 ErrMin= 1.54D-05 - ErrMax= 1.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-08 BMatP= 3.95D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.792D-01 0.108D+01 - Coeff: -0.792D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.227 Goal= None Shift= 0.000 - RMSDP=1.54D-06 MaxDP=1.82D-05 DE=-1.86D-06 OVMax= 8.40D-05 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446206429305 Delta-E= 0.000010279315 Rises=F Damp=F - DIIS: error= 2.96D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446206429305 IErMin= 1 ErrMin= 2.96D-06 - ErrMax= 2.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-09 BMatP= 3.15D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=1.54D-06 MaxDP=1.82D-05 DE= 1.03D-05 OVMax= 2.07D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446206430201 Delta-E= -0.000000000897 Rises=F Damp=F - DIIS: error= 3.71D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446206430201 IErMin= 1 ErrMin= 2.96D-06 - ErrMax= 3.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-09 BMatP= 3.15D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.394D+00 0.606D+00 - Coeff: 0.394D+00 0.606D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=2.32D-07 MaxDP=5.14D-06 DE=-8.97D-10 OVMax= 1.91D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446206430415 Delta-E= -0.000000000214 Rises=F Damp=F - DIIS: error= 2.84D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446206430415 IErMin= 3 ErrMin= 2.84D-06 - ErrMax= 2.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.78D-10 BMatP= 1.72D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.897D-02 0.414D+00 0.577D+00 - Coeff: 0.897D-02 0.414D+00 0.577D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=1.14D-07 MaxDP=1.91D-06 DE=-2.14D-10 OVMax= 9.27D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446206430640 Delta-E= -0.000000000225 Rises=F Damp=F - DIIS: error= 2.73D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446206430640 IErMin= 4 ErrMin= 2.73D-07 - ErrMax= 2.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-11 BMatP= 8.78D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.181D-01 0.144D+00 0.257D+00 0.618D+00 - Coeff: -0.181D-01 0.144D+00 0.257D+00 0.618D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=2.08D-08 MaxDP=5.00D-07 DE=-2.25D-10 OVMax= 9.11D-07 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446206430646 Delta-E= -0.000000000005 Rises=F Damp=F - DIIS: error= 5.91D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446206430646 IErMin= 5 ErrMin= 5.91D-08 - ErrMax= 5.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-12 BMatP= 2.26D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.774D-02 0.371D-01 0.793D-01 0.274D+00 0.617D+00 - Coeff: -0.774D-02 0.371D-01 0.793D-01 0.274D+00 0.617D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=4.93D-09 MaxDP=1.20D-07 DE=-5.43D-12 OVMax= 1.65D-07 - - SCF Done: E(UB3LYP) = -118.446206431 A.U. after 7 cycles - NFock= 7 Conv=0.49D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178487983491D+02 PE=-4.185197476338D+02 EE= 1.098754313086D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:10:40 2021, MaxMem= 3355443200 cpu: 32.0 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:10:40 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:10:41 2021, MaxMem= 3355443200 cpu: 3.5 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:10:41 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:10:42 2021, MaxMem= 3355443200 cpu: 12.3 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.01008666D-01-1.07305325D-01-2.65444441D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000000216 0.000000115 0.000000021 - 2 6 0.000000124 0.000000017 -0.000000025 - 3 6 -0.000000238 0.000000046 -0.000000026 - 4 1 0.000000149 0.000000059 0.000000220 - 5 1 0.000000219 -0.000000137 0.000000166 - 6 1 -0.000000161 -0.000000577 0.000000253 - 7 1 -0.000000263 0.000000151 0.000000005 - 8 1 0.000000108 0.000000497 -0.000000161 - 9 1 0.000000042 -0.000000194 -0.000000129 - 10 1 -0.000000195 0.000000024 -0.000000324 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000000577 RMS 0.000000208 - Leave Link 716 at Sat Jun 26 11:10:42 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000000534 RMS 0.000000145 - Search for a saddle point. - Step number 84 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 73 74 75 76 77 - 78 79 80 84 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00012 0.00000 0.00001 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14290 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34114 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 -0.98277 -0.10668 -0.10655 -0.10646 0.00656 - D2 D1 D4 D3 D6 - 1 0.00298 0.00298 0.00285 0.00285 0.00272 - RFO step: Lambda0=1.787602012D-09 Lambda=-2.83390461D-07. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.099 - Iteration 1 RMS(Cart)= 0.00959021 RMS(Int)= 0.00000267 - Iteration 2 RMS(Cart)= 0.00001119 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.08D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83541 -0.00000 0.00000 0.00000 0.00000 2.83541 - R2 2.07063 -0.00000 0.00000 0.00000 0.00000 2.07063 - R3 2.06461 -0.00000 0.00000 0.00000 0.00000 2.06461 - R4 2.07063 -0.00000 0.00000 0.00000 0.00000 2.07063 - R5 2.51215 0.00000 0.00000 0.00000 0.00000 2.51215 - R6 2.05764 -0.00000 0.00000 0.00000 0.00000 2.05764 - R7 2.05260 -0.00000 0.00000 0.00000 0.00000 2.05260 - R8 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 - R9 11.93544 0.00000 0.00000 0.04995 0.04995 11.98540 - A1 1.93829 0.00000 0.00000 0.00000 0.00000 1.93829 - A2 1.94693 -0.00000 0.00000 0.00000 0.00000 1.94693 - A3 1.93828 -0.00000 0.00000 -0.00000 -0.00000 1.93828 - A4 1.88837 0.00000 0.00000 -0.00000 -0.00000 1.88837 - A5 1.86043 -0.00000 0.00000 -0.00000 -0.00000 1.86043 - A6 1.88836 0.00000 0.00000 0.00000 0.00000 1.88836 - A7 2.18691 0.00000 0.00000 0.00000 0.00000 2.18691 - A8 2.02319 -0.00000 0.00000 -0.00000 -0.00000 2.02319 - A9 2.07308 -0.00000 0.00000 -0.00000 -0.00000 2.07308 - A10 2.12216 0.00000 0.00000 -0.00000 -0.00000 2.12216 - A11 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 - A12 2.03761 -0.00000 0.00000 0.00000 0.00000 2.03761 - A13 2.56741 0.00000 0.00000 0.00190 0.00190 2.56931 - D1 -2.10821 0.00000 0.00000 0.00000 0.00000 -2.10820 - D2 1.03340 0.00000 0.00000 0.00000 0.00000 1.03340 - D3 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 - D4 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 - D5 2.10793 0.00000 0.00000 0.00000 0.00000 2.10793 - D6 -1.03365 0.00000 0.00000 0.00000 0.00000 -1.03365 - D7 -1.75230 0.00000 0.00000 -0.00598 -0.00598 -1.75827 - D8 2.41741 0.00000 0.00000 -0.00598 -0.00598 2.41143 - D9 0.38996 -0.00000 0.00000 -0.00598 -0.00598 0.38399 - D10 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 - D11 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 - D12 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 - D13 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 - Item Value Threshold Converged? - Maximum Force 0.000001 0.000015 YES - RMS Force 0.000000 0.000010 YES - Maximum Displacement 0.040848 0.000060 NO - RMS Displacement 0.009594 0.000040 NO - Predicted change in Energy=-2.595397D-08 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:10:42 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.317907 -0.719176 -0.291181 - 2 6 0 -0.235816 -0.799150 1.101045 - 3 6 0 -1.525107 -0.739972 1.419570 - 4 1 0 0.890258 -1.619926 -0.539551 - 5 1 0 -0.476031 -0.604137 -1.032859 - 6 1 0 1.006456 0.127089 -0.392974 - 7 1 0 0.496412 -0.914882 1.898578 - 8 1 0 1.881790 6.075669 -2.411443 - 9 1 0 -2.293941 -0.625058 0.660955 - 10 1 0 -1.860632 -0.803977 2.448525 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500433 0.000000 - 3 C 2.514717 1.329373 0.000000 - 4 H 1.095730 2.152503 3.232099 0.000000 - 5 H 1.092547 2.156220 2.670847 1.772548 0.000000 - 6 H 1.095731 2.152499 3.232016 1.756999 1.772543 - 7 H 2.205722 1.088857 2.084846 2.568399 3.104116 - 8 H 7.287740 8.005308 8.528574 7.981810 7.216620 - 9 H 2.781577 2.111840 1.086190 3.545434 2.484802 - 10 H 3.501316 2.110865 1.084168 4.142676 3.751945 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568475 0.000000 - 8 H 6.342399 8.328466 0.000000 - 9 H 3.545295 3.066233 8.472078 0.000000 - 10 H 4.142607 2.422891 9.217078 1.848019 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 2.74D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.611997 -0.910272 0.202625 - 2 6 0 0.464006 -0.082086 -0.435831 - 3 6 0 1.193150 0.840417 0.184305 - 4 1 0 -0.385348 -1.979343 0.122993 - 5 1 0 -0.732765 -0.664996 1.260411 - 6 1 0 -1.575322 -0.756588 -0.296387 - 7 1 0 0.644430 -0.269316 -1.493188 - 8 1 0 -7.231285 2.111722 -0.202015 - 9 1 0 1.051574 1.064126 1.237737 - 10 1 0 1.957760 1.406038 -0.336143 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.1473357 5.3245043 4.3676970 - Leave Link 202 at Sat Jun 26 11:10:42 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.3432133818 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:10:42 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 98 98 98 98 98 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:10:42 2021, MaxMem= 3355443200 cpu: 1.2 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:10:42 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 1.000000 0.000109 -0.000093 -0.000798 Ang= 0.09 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462765798285 - Leave Link 401 at Sat Jun 26 11:10:43 2021, MaxMem= 3355443200 cpu: 2.8 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446214962439 - DIIS: error= 1.27D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446214962439 IErMin= 1 ErrMin= 1.27D-04 - ErrMax= 1.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-06 BMatP= 3.68D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=1.09D-05 MaxDP=1.39D-04 OVMax= 4.68D-04 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446216711199 Delta-E= -0.000001748760 Rises=F Damp=F - DIIS: error= 1.39D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446216711199 IErMin= 2 ErrMin= 1.39D-05 - ErrMax= 1.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-08 BMatP= 3.68D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.796D-01 0.108D+01 - Coeff: -0.796D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.227 Goal= None Shift= 0.000 - RMSDP=1.51D-06 MaxDP=1.72D-05 DE=-1.75D-06 OVMax= 7.97D-05 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446206454261 Delta-E= 0.000010256938 Rises=F Damp=F - DIIS: error= 2.96D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446206454261 IErMin= 1 ErrMin= 2.96D-06 - ErrMax= 2.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-09 BMatP= 3.08D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=1.51D-06 MaxDP=1.72D-05 DE= 1.03D-05 OVMax= 2.00D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446206455175 Delta-E= -0.000000000914 Rises=F Damp=F - DIIS: error= 3.49D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446206455175 IErMin= 1 ErrMin= 2.96D-06 - ErrMax= 3.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-09 BMatP= 3.08D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.378D+00 0.622D+00 - Coeff: 0.378D+00 0.622D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=2.25D-07 MaxDP=4.99D-06 DE=-9.14D-10 OVMax= 1.84D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446206455345 Delta-E= -0.000000000170 Rises=F Damp=F - DIIS: error= 2.83D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446206455345 IErMin= 3 ErrMin= 2.83D-06 - ErrMax= 2.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.73D-10 BMatP= 1.54D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.779D-02 0.427D+00 0.566D+00 - Coeff: 0.779D-02 0.427D+00 0.566D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=1.13D-07 MaxDP=1.93D-06 DE=-1.70D-10 OVMax= 9.24D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446206455569 Delta-E= -0.000000000224 Rises=F Damp=F - DIIS: error= 2.73D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446206455569 IErMin= 4 ErrMin= 2.73D-07 - ErrMax= 2.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-11 BMatP= 8.73D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.180D-01 0.149D+00 0.253D+00 0.616D+00 - Coeff: -0.180D-01 0.149D+00 0.253D+00 0.616D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=2.05D-08 MaxDP=4.92D-07 DE=-2.24D-10 OVMax= 9.16D-07 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446206455574 Delta-E= -0.000000000005 Rises=F Damp=F - DIIS: error= 5.82D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446206455574 IErMin= 5 ErrMin= 5.82D-08 - ErrMax= 5.82D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-12 BMatP= 2.21D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.761D-02 0.389D-01 0.788D-01 0.273D+00 0.617D+00 - Coeff: -0.761D-02 0.389D-01 0.788D-01 0.273D+00 0.617D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=4.83D-09 MaxDP=1.18D-07 DE=-5.00D-12 OVMax= 1.63D-07 - - SCF Done: E(UB3LYP) = -118.446206456 A.U. after 7 cycles - NFock= 7 Conv=0.48D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178487965724D+02 PE=-4.185075469566D+02 EE= 1.098693305468D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:10:47 2021, MaxMem= 3355443200 cpu: 33.3 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:10:47 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:10:47 2021, MaxMem= 3355443200 cpu: 3.5 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:10:47 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:10:48 2021, MaxMem= 3355443200 cpu: 12.8 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.00996614D-01-1.07323877D-01-2.65183768D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000000225 0.000000116 -0.000000059 - 2 6 0.000000178 0.000000002 0.000000108 - 3 6 -0.000000371 0.000000049 -0.000000007 - 4 1 0.000000110 0.000000133 0.000000246 - 5 1 0.000000315 -0.000000141 0.000000231 - 6 1 -0.000000213 -0.000000577 0.000000223 - 7 1 -0.000000370 0.000000153 -0.000000107 - 8 1 0.000000095 0.000000440 -0.000000138 - 9 1 0.000000175 -0.000000206 -0.000000002 - 10 1 -0.000000143 0.000000032 -0.000000495 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000000577 RMS 0.000000236 - Leave Link 716 at Sat Jun 26 11:10:49 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000000471 RMS 0.000000164 - Search for a saddle point. - Step number 85 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 74 75 76 77 78 - 79 80 81 82 85 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00012 0.00000 0.00001 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14290 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34114 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 0.98282 0.10654 0.10640 0.10631 -0.00530 - D2 D1 D4 D3 D6 - 1 -0.00298 -0.00298 -0.00285 -0.00285 -0.00272 - RFO step: Lambda0=1.532975070D-09 Lambda=-1.64668080D-07. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.142 - Iteration 1 RMS(Cart)= 0.00955209 RMS(Int)= 0.00000258 - Iteration 2 RMS(Cart)= 0.00001112 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.07D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83541 -0.00000 0.00000 0.00000 0.00000 2.83541 - R2 2.07063 -0.00000 0.00000 0.00000 0.00000 2.07063 - R3 2.06461 -0.00000 0.00000 0.00000 0.00000 2.06461 - R4 2.07063 -0.00000 0.00000 0.00000 0.00000 2.07063 - R5 2.51215 0.00000 0.00000 0.00000 0.00000 2.51215 - R6 2.05764 -0.00000 0.00000 0.00000 0.00000 2.05764 - R7 2.05260 -0.00000 0.00000 0.00000 0.00000 2.05260 - R8 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 - R9 11.98540 0.00000 0.00000 0.04996 0.04996 12.03536 - A1 1.93829 0.00000 0.00000 -0.00000 -0.00000 1.93829 - A2 1.94693 -0.00000 0.00000 -0.00000 -0.00000 1.94693 - A3 1.93828 -0.00000 0.00000 0.00000 0.00000 1.93828 - A4 1.88837 0.00000 0.00000 -0.00000 -0.00000 1.88837 - A5 1.86043 -0.00000 0.00000 -0.00000 -0.00000 1.86043 - A6 1.88836 0.00000 0.00000 0.00000 0.00000 1.88836 - A7 2.18691 0.00000 0.00000 0.00000 0.00000 2.18691 - A8 2.02319 0.00000 0.00000 -0.00000 -0.00000 2.02319 - A9 2.07308 -0.00000 0.00000 0.00000 0.00000 2.07308 - A10 2.12216 0.00000 0.00000 -0.00000 -0.00000 2.12216 - A11 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 - A12 2.03761 -0.00000 0.00000 0.00000 0.00000 2.03761 - A13 2.56931 0.00000 0.00000 0.00173 0.00173 2.57104 - D1 -2.10820 0.00000 0.00000 0.00000 0.00000 -2.10820 - D2 1.03340 0.00000 0.00000 0.00000 0.00000 1.03341 - D3 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00012 - D4 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 - D5 2.10793 0.00000 0.00000 0.00000 0.00000 2.10794 - D6 -1.03365 0.00000 0.00000 0.00000 0.00000 -1.03364 - D7 -1.75827 0.00000 0.00000 -0.00606 -0.00606 -1.76434 - D8 2.41143 0.00000 0.00000 -0.00606 -0.00606 2.40537 - D9 0.38399 -0.00000 0.00000 -0.00606 -0.00606 0.37793 - D10 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 - D11 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 - D12 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 - D13 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 - Item Value Threshold Converged? - Maximum Force 0.000000 0.000015 YES - RMS Force 0.000000 0.000010 YES - Maximum Displacement 0.040709 0.000060 NO - RMS Displacement 0.009556 0.000040 NO - Predicted change in Energy=-2.216413D-08 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:10:49 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.316630 -0.719549 -0.289737 - 2 6 0 -0.236913 -0.802016 1.102416 - 3 6 0 -1.526255 -0.744794 1.421094 - 4 1 0 0.890035 -1.619290 -0.539328 - 5 1 0 -0.477490 -0.604475 -1.031216 - 6 1 0 1.004167 0.127667 -0.390456 - 7 1 0 0.495501 -0.917925 1.899752 - 8 1 0 1.892534 6.097211 -2.424520 - 9 1 0 -2.295271 -0.629797 0.662676 - 10 1 0 -1.861641 -0.810553 2.449984 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500433 0.000000 - 3 C 2.514717 1.329373 0.000000 - 4 H 1.095730 2.152503 3.232098 0.000000 - 5 H 1.092547 2.156220 2.670847 1.772548 0.000000 - 6 H 1.095731 2.152499 3.232017 1.756999 1.772544 - 7 H 2.205722 1.088858 2.084846 2.568401 3.104116 - 8 H 7.314984 8.035742 8.560952 8.006456 7.243680 - 9 H 2.781577 2.111840 1.086190 3.545432 2.484802 - 10 H 3.501316 2.110866 1.084168 4.142675 3.751945 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568474 0.000000 - 8 H 6.368836 8.358419 0.000000 - 9 H 3.545297 3.066233 8.504183 0.000000 - 10 H 4.142609 2.422891 9.250504 1.848019 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 2.70D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.610532 -0.909914 0.202834 - 2 6 0 0.465399 -0.081803 -0.435840 - 3 6 0 1.194415 0.840976 0.184036 - 4 1 0 -0.383756 -1.978983 0.123547 - 5 1 0 -0.731369 -0.664320 1.260539 - 6 1 0 -1.573855 -0.756498 -0.296262 - 7 1 0 0.645882 -0.269341 -1.493132 - 8 1 0 -7.264353 2.102063 -0.201702 - 9 1 0 1.052776 1.064996 1.237393 - 10 1 0 1.958979 1.406523 -0.336561 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.1552565 5.2970154 4.3500075 - Leave Link 202 at Sat Jun 26 11:10:49 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.3371822078 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:10:49 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 98 98 98 98 98 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:10:49 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:10:49 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 1.000000 0.000141 -0.000083 -0.000785 Ang= 0.09 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462765864173 - Leave Link 401 at Sat Jun 26 11:10:49 2021, MaxMem= 3355443200 cpu: 2.7 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446215021599 - DIIS: error= 1.26D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446215021599 IErMin= 1 ErrMin= 1.26D-04 - ErrMax= 1.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-06 BMatP= 3.57D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=1.07D-05 MaxDP=1.35D-04 OVMax= 4.51D-04 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446216722774 Delta-E= -0.000001701175 Rises=F Damp=F - DIIS: error= 1.29D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446216722774 IErMin= 2 ErrMin= 1.29D-05 - ErrMax= 1.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-08 BMatP= 3.57D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.799D-01 0.108D+01 - Coeff: -0.799D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.227 Goal= None Shift= 0.000 - RMSDP=1.51D-06 MaxDP=1.70D-05 DE=-1.70D-06 OVMax= 7.71D-05 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446206475415 Delta-E= 0.000010247359 Rises=F Damp=F - DIIS: error= 2.96D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446206475415 IErMin= 1 ErrMin= 2.96D-06 - ErrMax= 2.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-09 BMatP= 3.03D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=1.51D-06 MaxDP=1.70D-05 DE= 1.02D-05 OVMax= 1.96D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446206476346 Delta-E= -0.000000000931 Rises=F Damp=F - DIIS: error= 3.34D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446206476346 IErMin= 1 ErrMin= 2.96D-06 - ErrMax= 3.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-09 BMatP= 3.03D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.366D+00 0.634D+00 - Coeff: 0.366D+00 0.634D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=2.21D-07 MaxDP=4.89D-06 DE=-9.31D-10 OVMax= 1.79D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446206476487 Delta-E= -0.000000000141 Rises=F Damp=F - DIIS: error= 2.82D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446206476487 IErMin= 3 ErrMin= 2.82D-06 - ErrMax= 2.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.69D-10 BMatP= 1.42D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.703D-02 0.436D+00 0.557D+00 - Coeff: 0.703D-02 0.436D+00 0.557D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=1.12D-07 MaxDP=1.95D-06 DE=-1.41D-10 OVMax= 9.22D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446206476709 Delta-E= -0.000000000223 Rises=F Damp=F - DIIS: error= 2.73D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446206476709 IErMin= 4 ErrMin= 2.73D-07 - ErrMax= 2.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-11 BMatP= 8.69D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.179D-01 0.152D+00 0.250D+00 0.616D+00 - Coeff: -0.179D-01 0.152D+00 0.250D+00 0.616D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=2.04D-08 MaxDP=4.86D-07 DE=-2.23D-10 OVMax= 9.24D-07 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446206476715 Delta-E= -0.000000000006 Rises=F Damp=F - DIIS: error= 5.74D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446206476715 IErMin= 5 ErrMin= 5.74D-08 - ErrMax= 5.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-12 BMatP= 2.18D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.754D-02 0.402D-01 0.785D-01 0.273D+00 0.616D+00 - Coeff: -0.754D-02 0.402D-01 0.785D-01 0.273D+00 0.616D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=4.78D-09 MaxDP=1.17D-07 DE=-5.66D-12 OVMax= 1.61D-07 - - SCF Done: E(UB3LYP) = -118.446206477 A.U. after 7 cycles - NFock= 7 Conv=0.48D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178487955470D+02 PE=-4.184954809206D+02 EE= 1.098632966891D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:10:53 2021, MaxMem= 3355443200 cpu: 32.7 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:10:53 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:10:53 2021, MaxMem= 3355443200 cpu: 3.6 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:10:53 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:10:55 2021, MaxMem= 3355443200 cpu: 13.1 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.00982909D-01-1.07344784D-01-2.64885219D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000000215 0.000000104 -0.000000104 - 2 6 0.000000198 -0.000000007 0.000000199 - 3 6 -0.000000443 0.000000045 -0.000000005 - 4 1 0.000000089 0.000000180 0.000000261 - 5 1 0.000000375 -0.000000141 0.000000258 - 6 1 -0.000000229 -0.000000544 0.000000200 - 7 1 -0.000000430 0.000000150 -0.000000170 - 8 1 0.000000081 0.000000381 -0.000000116 - 9 1 0.000000256 -0.000000205 0.000000069 - 10 1 -0.000000112 0.000000036 -0.000000592 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000000592 RMS 0.000000255 - Leave Link 716 at Sat Jun 26 11:10:55 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000000436 RMS 0.000000178 - Search for a saddle point. - Step number 86 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 75 76 77 78 79 - 80 81 82 86 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00012 0.00000 0.00001 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14290 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34114 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 0.98283 0.10653 0.10639 0.10630 -0.00512 - D2 D1 D4 D3 D6 - 1 -0.00298 -0.00298 -0.00285 -0.00285 -0.00272 - RFO step: Lambda0=1.157348316D-09 Lambda=-1.24592815D-07. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.163 - Iteration 1 RMS(Cart)= 0.00952783 RMS(Int)= 0.00000253 - Iteration 2 RMS(Cart)= 0.00001089 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.07D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83541 -0.00000 0.00000 0.00000 0.00000 2.83541 - R2 2.07063 -0.00000 0.00000 0.00000 0.00000 2.07063 - R3 2.06461 -0.00000 0.00000 0.00000 0.00000 2.06461 - R4 2.07063 -0.00000 0.00000 0.00000 0.00000 2.07063 - R5 2.51215 -0.00000 0.00000 0.00000 0.00000 2.51215 - R6 2.05764 -0.00000 0.00000 0.00000 0.00000 2.05764 - R7 2.05260 -0.00000 0.00000 0.00000 0.00000 2.05260 - R8 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 - R9 12.03536 0.00000 0.00000 0.04996 0.04996 12.08532 - A1 1.93829 0.00000 0.00000 -0.00000 -0.00000 1.93829 - A2 1.94693 -0.00000 0.00000 -0.00000 -0.00000 1.94693 - A3 1.93828 -0.00000 0.00000 0.00000 0.00000 1.93828 - A4 1.88837 0.00000 0.00000 -0.00000 -0.00000 1.88837 - A5 1.86043 -0.00000 0.00000 -0.00000 -0.00000 1.86043 - A6 1.88836 0.00000 0.00000 0.00000 0.00000 1.88836 - A7 2.18691 0.00000 0.00000 -0.00000 -0.00000 2.18691 - A8 2.02319 0.00000 0.00000 -0.00000 -0.00000 2.02319 - A9 2.07308 -0.00000 0.00000 0.00000 0.00000 2.07308 - A10 2.12216 0.00000 0.00000 -0.00000 -0.00000 2.12216 - A11 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 - A12 2.03761 -0.00000 0.00000 0.00000 0.00000 2.03761 - A13 2.57104 0.00000 0.00000 0.00171 0.00171 2.57275 - D1 -2.10820 0.00000 0.00000 0.00000 0.00000 -2.10820 - D2 1.03341 0.00000 0.00000 0.00000 0.00000 1.03341 - D3 -0.00012 -0.00000 0.00000 0.00000 0.00000 -0.00012 - D4 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14149 - D5 2.10794 0.00000 0.00000 0.00000 0.00000 2.10794 - D6 -1.03364 0.00000 0.00000 0.00000 0.00000 -1.03364 - D7 -1.76434 0.00000 0.00000 -0.00601 -0.00601 -1.77035 - D8 2.40537 0.00000 0.00000 -0.00601 -0.00601 2.39936 - D9 0.37793 -0.00000 0.00000 -0.00601 -0.00601 0.37192 - D10 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 - D11 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 - D12 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 - D13 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 - Item Value Threshold Converged? - Maximum Force 0.000000 0.000015 YES - RMS Force 0.000000 0.000010 YES - Maximum Displacement 0.040669 0.000060 NO - RMS Displacement 0.009532 0.000040 NO - Predicted change in Energy=-1.887391D-08 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:10:55 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.315353 -0.719940 -0.288297 - 2 6 0 -0.238006 -0.804870 1.103780 - 3 6 0 -1.527395 -0.749590 1.422611 - 4 1 0 0.889806 -1.618678 -0.539091 - 5 1 0 -0.478948 -0.604843 -1.029578 - 6 1 0 1.001881 0.128218 -0.387957 - 7 1 0 0.494594 -0.920946 1.900922 - 8 1 0 1.903244 6.118732 -2.437546 - 9 1 0 -2.296594 -0.634521 0.664389 - 10 1 0 -1.862639 -0.817082 2.451434 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500433 0.000000 - 3 C 2.514717 1.329373 0.000000 - 4 H 1.095730 2.152503 3.232097 0.000000 - 5 H 1.092547 2.156220 2.670847 1.772548 0.000000 - 6 H 1.095731 2.152499 3.232018 1.756999 1.772544 - 7 H 2.205722 1.088858 2.084846 2.568402 3.104116 - 8 H 7.342214 8.066115 8.593249 8.031108 7.270740 - 9 H 2.781577 2.111840 1.086190 3.545430 2.484802 - 10 H 3.501316 2.110866 1.084169 4.142675 3.751945 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568473 0.000000 - 8 H 6.395274 8.388305 0.000000 - 9 H 3.545299 3.066233 8.536220 0.000000 - 10 H 4.142609 2.422891 9.283831 1.848019 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 2.66D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.609081 -0.909551 0.203041 - 2 6 0 0.466783 -0.081522 -0.435851 - 3 6 0 1.195688 0.841517 0.183770 - 4 1 0 -0.382192 -1.978621 0.124082 - 5 1 0 -0.729976 -0.663652 1.260668 - 6 1 0 -1.572406 -0.756386 -0.296130 - 7 1 0 0.647316 -0.269358 -1.493081 - 8 1 0 -7.297283 2.092532 -0.201381 - 9 1 0 1.053995 1.065837 1.237056 - 10 1 0 1.960209 1.406986 -0.336973 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.1632182 5.2697496 4.3324271 - Leave Link 202 at Sat Jun 26 11:10:55 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.3312065688 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:10:55 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 98 98 98 98 98 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:10:55 2021, MaxMem= 3355443200 cpu: 1.2 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:10:55 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 1.000000 0.000138 -0.000082 -0.000773 Ang= 0.09 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462765977104 - Leave Link 401 at Sat Jun 26 11:10:56 2021, MaxMem= 3355443200 cpu: 2.8 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446215071311 - DIIS: error= 1.25D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446215071311 IErMin= 1 ErrMin= 1.25D-04 - ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-06 BMatP= 3.51D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=1.06D-05 MaxDP=1.34D-04 OVMax= 4.48D-04 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446216743276 Delta-E= -0.000001671965 Rises=F Damp=F - DIIS: error= 1.29D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446216743276 IErMin= 2 ErrMin= 1.29D-05 - ErrMax= 1.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-08 BMatP= 3.51D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.799D-01 0.108D+01 - Coeff: -0.799D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.227 Goal= None Shift= 0.000 - RMSDP=1.50D-06 MaxDP=1.68D-05 DE=-1.67D-06 OVMax= 7.65D-05 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446206493206 Delta-E= 0.000010250070 Rises=F Damp=F - DIIS: error= 2.96D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446206493206 IErMin= 1 ErrMin= 2.96D-06 - ErrMax= 2.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-09 BMatP= 3.02D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=1.50D-06 MaxDP=1.68D-05 DE= 1.03D-05 OVMax= 1.95D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446206494137 Delta-E= -0.000000000931 Rises=F Damp=F - DIIS: error= 3.32D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446206494137 IErMin= 1 ErrMin= 2.96D-06 - ErrMax= 3.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-09 BMatP= 3.02D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.365D+00 0.635D+00 - Coeff: 0.365D+00 0.635D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=2.20D-07 MaxDP=4.87D-06 DE=-9.31D-10 OVMax= 1.79D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446206494274 Delta-E= -0.000000000137 Rises=F Damp=F - DIIS: error= 2.82D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446206494274 IErMin= 3 ErrMin= 2.82D-06 - ErrMax= 2.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.68D-10 BMatP= 1.41D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.647D-02 0.437D+00 0.556D+00 - Coeff: 0.647D-02 0.437D+00 0.556D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=1.12D-07 MaxDP=1.95D-06 DE=-1.37D-10 OVMax= 9.21D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446206494496 Delta-E= -0.000000000222 Rises=F Damp=F - DIIS: error= 2.72D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446206494496 IErMin= 4 ErrMin= 2.72D-07 - ErrMax= 2.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-11 BMatP= 8.68D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.179D-01 0.153D+00 0.250D+00 0.615D+00 - Coeff: -0.179D-01 0.153D+00 0.250D+00 0.615D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=2.02D-08 MaxDP=4.84D-07 DE=-2.22D-10 OVMax= 9.18D-07 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446206494501 Delta-E= -0.000000000005 Rises=F Damp=F - DIIS: error= 5.69D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446206494501 IErMin= 5 ErrMin= 5.69D-08 - ErrMax= 5.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-12 BMatP= 2.16D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.750D-02 0.404D-01 0.783D-01 0.273D+00 0.616D+00 - Coeff: -0.750D-02 0.404D-01 0.783D-01 0.273D+00 0.616D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=4.75D-09 MaxDP=1.17D-07 DE=-5.43D-12 OVMax= 1.60D-07 - - SCF Done: E(UB3LYP) = -118.446206495 A.U. after 7 cycles - NFock= 7 Conv=0.48D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178487950563D+02 PE=-4.184835264281D+02 EE= 1.098573183085D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:11:00 2021, MaxMem= 3355443200 cpu: 35.7 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:11:00 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:11:00 2021, MaxMem= 3355443200 cpu: 3.6 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:11:00 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:11:02 2021, MaxMem= 3355443200 cpu: 13.6 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.00970739D-01-1.07364016D-01-2.64591538D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000000202 0.000000090 -0.000000122 - 2 6 0.000000198 -0.000000010 0.000000251 - 3 6 -0.000000474 0.000000039 -0.000000010 - 4 1 0.000000080 0.000000204 0.000000268 - 5 1 0.000000407 -0.000000139 0.000000262 - 6 1 -0.000000223 -0.000000491 0.000000183 - 7 1 -0.000000456 0.000000145 -0.000000198 - 8 1 0.000000069 0.000000323 -0.000000096 - 9 1 0.000000296 -0.000000199 0.000000100 - 10 1 -0.000000098 0.000000036 -0.000000637 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000000637 RMS 0.000000260 - Leave Link 716 at Sat Jun 26 11:11:02 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000000481 RMS 0.000000182 - Search for a saddle point. - Step number 87 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 76 77 78 79 80 - 81 82 83 87 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00012 0.00000 0.00001 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14290 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34114 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 0.98284 0.10650 0.10636 0.10627 -0.00485 - D2 D1 D4 D3 D6 - 1 -0.00298 -0.00298 -0.00285 -0.00285 -0.00272 - RFO step: Lambda0=8.364805621D-10 Lambda=-9.49525361D-08. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.197 - Iteration 1 RMS(Cart)= 0.00948774 RMS(Int)= 0.00000244 - Iteration 2 RMS(Cart)= 0.00001058 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.06D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83541 -0.00000 0.00000 0.00000 0.00000 2.83541 - R2 2.07063 -0.00000 0.00000 0.00000 0.00000 2.07063 - R3 2.06461 -0.00000 0.00000 -0.00000 -0.00000 2.06461 - R4 2.07063 -0.00000 0.00000 -0.00000 -0.00000 2.07063 - R5 2.51215 -0.00000 0.00000 -0.00000 -0.00000 2.51215 - R6 2.05764 -0.00000 0.00000 -0.00000 -0.00000 2.05764 - R7 2.05260 -0.00000 0.00000 -0.00000 -0.00000 2.05260 - R8 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 - R9 12.08532 0.00000 0.00000 0.04996 0.04996 12.13528 - A1 1.93829 0.00000 0.00000 -0.00000 -0.00000 1.93829 - A2 1.94693 -0.00000 0.00000 -0.00000 -0.00000 1.94693 - A3 1.93828 -0.00000 0.00000 0.00000 0.00000 1.93828 - A4 1.88837 0.00000 0.00000 0.00000 0.00000 1.88837 - A5 1.86043 -0.00000 0.00000 -0.00000 -0.00000 1.86043 - A6 1.88836 0.00000 0.00000 -0.00000 -0.00000 1.88836 - A7 2.18691 0.00000 0.00000 -0.00000 -0.00000 2.18691 - A8 2.02319 0.00000 0.00000 0.00000 0.00000 2.02319 - A9 2.07308 -0.00000 0.00000 0.00000 0.00000 2.07308 - A10 2.12216 0.00000 0.00000 -0.00000 -0.00000 2.12216 - A11 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 - A12 2.03761 -0.00000 0.00000 0.00000 0.00000 2.03761 - A13 2.57275 0.00000 0.00000 0.00165 0.00165 2.57440 - D1 -2.10820 0.00000 0.00000 0.00000 0.00000 -2.10819 - D2 1.03341 0.00000 0.00000 0.00000 0.00000 1.03341 - D3 -0.00012 -0.00000 0.00000 0.00000 0.00000 -0.00012 - D4 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 - D5 2.10794 0.00000 0.00000 0.00000 0.00000 2.10794 - D6 -1.03364 0.00000 0.00000 0.00000 0.00000 -1.03364 - D7 -1.77035 0.00000 0.00000 -0.00593 -0.00593 -1.77628 - D8 2.39936 0.00000 0.00000 -0.00593 -0.00593 2.39342 - D9 0.37192 -0.00000 0.00000 -0.00593 -0.00593 0.36598 - D10 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 - D11 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 - D12 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 - D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - Item Value Threshold Converged? - Maximum Force 0.000000 0.000015 YES - RMS Force 0.000000 0.000010 YES - Maximum Displacement 0.040612 0.000060 NO - RMS Displacement 0.009491 0.000040 NO - Predicted change in Energy=-1.562972D-08 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:11:02 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.314085 -0.720364 -0.286862 - 2 6 0 -0.239092 -0.807716 1.105138 - 3 6 0 -1.528525 -0.754339 1.424114 - 4 1 0 0.889563 -1.618114 -0.538840 - 5 1 0 -0.480393 -0.605237 -1.027949 - 6 1 0 0.999625 0.128715 -0.385477 - 7 1 0 0.493690 -0.923962 1.902088 - 8 1 0 1.913876 6.140223 -2.450499 - 9 1 0 -2.297902 -0.639192 0.666084 - 10 1 0 -1.863630 -0.823536 2.452869 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500433 0.000000 - 3 C 2.514717 1.329373 0.000000 - 4 H 1.095730 2.152503 3.232096 0.000000 - 5 H 1.092547 2.156220 2.670847 1.772548 0.000000 - 6 H 1.095731 2.152500 3.232019 1.756999 1.772544 - 7 H 2.205722 1.088858 2.084846 2.568402 3.104116 - 8 H 7.369417 8.096399 8.625411 8.055771 7.297767 - 9 H 2.781577 2.111840 1.086190 3.545429 2.484802 - 10 H 3.501316 2.110866 1.084168 4.142674 3.751945 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568472 0.000000 - 8 H 6.421713 8.418114 0.000000 - 9 H 3.545300 3.066233 8.568117 0.000000 - 10 H 4.142610 2.422891 9.317000 1.848019 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 2.62D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.607634 -0.909199 0.203245 - 2 6 0 0.468162 -0.081247 -0.435860 - 3 6 0 1.196947 0.842057 0.183507 - 4 1 0 -0.380627 -1.978269 0.124617 - 5 1 0 -0.728592 -0.662993 1.260794 - 6 1 0 -1.570958 -0.756289 -0.296006 - 7 1 0 0.648750 -0.269381 -1.493028 - 8 1 0 -7.330043 2.083135 -0.201065 - 9 1 0 1.055195 1.066679 1.236721 - 10 1 0 1.961425 1.407452 -0.337381 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.1709334 5.2427817 4.3149719 - Leave Link 202 at Sat Jun 26 11:11:02 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.3252916860 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:11:02 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 98 98 98 98 98 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:11:02 2021, MaxMem= 3355443200 cpu: 1.2 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:11:02 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 1.000000 0.000137 -0.000081 -0.000763 Ang= 0.09 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462766140956 - Leave Link 401 at Sat Jun 26 11:11:03 2021, MaxMem= 3355443200 cpu: 2.7 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446215159805 - DIIS: error= 1.23D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446215159805 IErMin= 1 ErrMin= 1.23D-04 - ErrMax= 1.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-06 BMatP= 3.39D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=1.04D-05 MaxDP=1.32D-04 OVMax= 4.39D-04 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446216773371 Delta-E= -0.000001613567 Rises=F Damp=F - DIIS: error= 1.26D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446216773371 IErMin= 2 ErrMin= 1.26D-05 - ErrMax= 1.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-08 BMatP= 3.39D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.799D-01 0.108D+01 - Coeff: -0.799D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.227 Goal= None Shift= 0.000 - RMSDP=1.47D-06 MaxDP=1.66D-05 DE=-1.61D-06 OVMax= 7.51D-05 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446206507790 Delta-E= 0.000010265582 Rises=F Damp=F - DIIS: error= 2.95D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446206507790 IErMin= 1 ErrMin= 2.95D-06 - ErrMax= 2.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-09 BMatP= 2.99D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=1.47D-06 MaxDP=1.66D-05 DE= 1.03D-05 OVMax= 1.93D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446206508719 Delta-E= -0.000000000929 Rises=F Damp=F - DIIS: error= 3.27D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446206508719 IErMin= 1 ErrMin= 2.95D-06 - ErrMax= 3.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-09 BMatP= 2.99D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.361D+00 0.639D+00 - Coeff: 0.361D+00 0.639D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=2.18D-07 MaxDP=4.82D-06 DE=-9.29D-10 OVMax= 1.77D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446206508846 Delta-E= -0.000000000127 Rises=F Damp=F - DIIS: error= 2.81D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446206508846 IErMin= 3 ErrMin= 2.81D-06 - ErrMax= 2.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.65D-10 BMatP= 1.36D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.540D-02 0.441D+00 0.554D+00 - Coeff: 0.540D-02 0.441D+00 0.554D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=1.12D-07 MaxDP=1.95D-06 DE=-1.27D-10 OVMax= 9.18D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446206509067 Delta-E= -0.000000000221 Rises=F Damp=F - DIIS: error= 2.70D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446206509067 IErMin= 4 ErrMin= 2.70D-07 - ErrMax= 2.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-11 BMatP= 8.65D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.179D-01 0.155D+00 0.249D+00 0.614D+00 - Coeff: -0.179D-01 0.155D+00 0.249D+00 0.614D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=2.00D-08 MaxDP=4.79D-07 DE=-2.21D-10 OVMax= 9.11D-07 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446206509072 Delta-E= -0.000000000005 Rises=F Damp=F - DIIS: error= 5.61D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446206509072 IErMin= 5 ErrMin= 5.61D-08 - ErrMax= 5.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-12 BMatP= 2.12D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.742D-02 0.409D-01 0.779D-01 0.272D+00 0.617D+00 - Coeff: -0.742D-02 0.409D-01 0.779D-01 0.272D+00 0.617D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=4.69D-09 MaxDP=1.15D-07 DE=-5.09D-12 OVMax= 1.58D-07 - - SCF Done: E(UB3LYP) = -118.446206509 A.U. after 7 cycles - NFock= 7 Conv=0.47D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178487951870D+02 PE=-4.184716940378D+02 EE= 1.098514006558D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:11:07 2021, MaxMem= 3355443200 cpu: 35.2 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:11:07 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:11:07 2021, MaxMem= 3355443200 cpu: 3.6 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:11:07 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:11:09 2021, MaxMem= 3355443200 cpu: 13.1 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.00957853D-01-1.07383776D-01-2.64300268D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000000185 0.000000075 -0.000000113 - 2 6 0.000000174 -0.000000007 0.000000258 - 3 6 -0.000000458 0.000000030 -0.000000024 - 4 1 0.000000085 0.000000202 0.000000267 - 5 1 0.000000406 -0.000000133 0.000000239 - 6 1 -0.000000194 -0.000000419 0.000000172 - 7 1 -0.000000444 0.000000139 -0.000000185 - 8 1 0.000000057 0.000000267 -0.000000078 - 9 1 0.000000291 -0.000000187 0.000000086 - 10 1 -0.000000102 0.000000033 -0.000000621 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000000621 RMS 0.000000246 - Leave Link 716 at Sat Jun 26 11:11:09 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000000463 RMS 0.000000169 - Search for a saddle point. - Step number 88 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 77 78 79 80 81 - 82 83 88 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00012 0.00000 0.00001 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14290 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34114 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 -0.98285 -0.10648 -0.10634 -0.10625 0.00464 - D2 D1 D4 D3 D6 - 1 0.00298 0.00298 0.00285 0.00285 0.00272 - RFO step: Lambda0=5.683063622D-10 Lambda=-6.50527774D-08. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.232 - Iteration 1 RMS(Cart)= 0.00950594 RMS(Int)= 0.00000248 - Iteration 2 RMS(Cart)= 0.00001065 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.06D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83541 -0.00000 0.00000 0.00000 0.00000 2.83541 - R2 2.07063 -0.00000 0.00000 -0.00000 -0.00000 2.07063 - R3 2.06461 -0.00000 0.00000 -0.00000 -0.00000 2.06461 - R4 2.07063 -0.00000 0.00000 -0.00000 -0.00000 2.07063 - R5 2.51215 -0.00000 0.00000 -0.00000 -0.00000 2.51215 - R6 2.05764 -0.00000 0.00000 -0.00000 -0.00000 2.05764 - R7 2.05260 -0.00000 0.00000 -0.00000 -0.00000 2.05260 - R8 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 - R9 12.13528 0.00000 0.00000 0.04996 0.04996 12.18524 - A1 1.93829 0.00000 0.00000 -0.00000 -0.00000 1.93829 - A2 1.94693 -0.00000 0.00000 -0.00000 -0.00000 1.94693 - A3 1.93828 -0.00000 0.00000 0.00000 0.00000 1.93828 - A4 1.88837 0.00000 0.00000 0.00000 0.00000 1.88837 - A5 1.86043 -0.00000 0.00000 -0.00000 -0.00000 1.86043 - A6 1.88836 0.00000 0.00000 -0.00000 -0.00000 1.88836 - A7 2.18691 -0.00000 0.00000 -0.00000 -0.00000 2.18691 - A8 2.02319 0.00000 0.00000 0.00000 0.00000 2.02319 - A9 2.07308 -0.00000 0.00000 0.00000 0.00000 2.07308 - A10 2.12216 0.00000 0.00000 -0.00000 -0.00000 2.12216 - A11 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 - A12 2.03761 -0.00000 0.00000 0.00000 0.00000 2.03761 - A13 2.57440 0.00000 0.00000 0.00167 0.00167 2.57607 - D1 -2.10819 0.00000 0.00000 0.00000 0.00000 -2.10819 - D2 1.03341 0.00000 0.00000 0.00000 0.00000 1.03341 - D3 -0.00012 -0.00000 0.00000 0.00000 0.00000 -0.00012 - D4 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 - D5 2.10794 0.00000 0.00000 0.00000 0.00000 2.10794 - D6 -1.03364 0.00000 0.00000 0.00000 0.00000 -1.03364 - D7 -1.77628 0.00000 0.00000 -0.00598 -0.00598 -1.78226 - D8 2.39342 0.00000 0.00000 -0.00598 -0.00598 2.38745 - D9 0.36598 0.00000 0.00000 -0.00598 -0.00598 0.36000 - D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D11 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 - D12 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 - D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - Item Value Threshold Converged? - Maximum Force 0.000000 0.000015 YES - RMS Force 0.000000 0.000010 YES - Maximum Displacement 0.040601 0.000060 NO - RMS Displacement 0.009509 0.000040 NO - Predicted change in Energy=-1.262423D-08 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:11:09 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.312802 -0.720764 -0.285426 - 2 6 0 -0.240180 -0.810555 1.106497 - 3 6 0 -1.529655 -0.759122 1.425622 - 4 1 0 0.889332 -1.617506 -0.538588 - 5 1 0 -0.481860 -0.605635 -1.026314 - 6 1 0 0.997325 0.129256 -0.382997 - 7 1 0 0.492791 -0.926947 1.903251 - 8 1 0 1.924570 6.161708 -2.463475 - 9 1 0 -2.299218 -0.643922 0.667789 - 10 1 0 -1.864611 -0.830033 2.454309 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500433 0.000000 - 3 C 2.514717 1.329373 0.000000 - 4 H 1.095730 2.152503 3.232096 0.000000 - 5 H 1.092547 2.156220 2.670847 1.772548 0.000000 - 6 H 1.095731 2.152500 3.232019 1.756999 1.772543 - 7 H 2.205722 1.088858 2.084846 2.568403 3.104116 - 8 H 7.396629 8.126702 8.657634 8.080413 7.324839 - 9 H 2.781577 2.111840 1.086190 3.545428 2.484802 - 10 H 3.501316 2.110866 1.084168 4.142674 3.751945 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568472 0.000000 - 8 H 6.448151 8.447918 0.000000 - 9 H 3.545300 3.066233 8.600105 0.000000 - 10 H 4.142610 2.422891 9.350237 1.848019 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 2.58D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.606233 -0.908802 0.203449 - 2 6 0 0.469532 -0.080976 -0.435873 - 3 6 0 1.198262 0.842538 0.183245 - 4 1 0 -0.379171 -1.977882 0.125128 - 5 1 0 -0.727220 -0.662302 1.260926 - 6 1 0 -1.569557 -0.756081 -0.295860 - 7 1 0 0.650146 -0.269400 -1.492985 - 8 1 0 -7.362761 2.073828 -0.200737 - 9 1 0 1.056482 1.067451 1.236393 - 10 1 0 1.962720 1.407823 -0.337790 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.1794689 5.2158358 4.2975780 - Leave Link 202 at Sat Jun 26 11:11:09 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.3194162597 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:11:09 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 98 98 98 98 98 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:11:09 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:11:09 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 1.000000 0.000135 -0.000082 -0.000744 Ang= 0.09 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462766333415 - Leave Link 401 at Sat Jun 26 11:11:09 2021, MaxMem= 3355443200 cpu: 2.8 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446215143051 - DIIS: error= 1.25D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446215143051 IErMin= 1 ErrMin= 1.25D-04 - ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-06 BMatP= 3.50D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=1.06D-05 MaxDP=1.34D-04 OVMax= 4.49D-04 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446216807221 Delta-E= -0.000001664170 Rises=F Damp=F - DIIS: error= 1.30D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446216807221 IErMin= 2 ErrMin= 1.30D-05 - ErrMax= 1.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-08 BMatP= 3.50D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.798D-01 0.108D+01 - Coeff: -0.798D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.227 Goal= None Shift= 0.000 - RMSDP=1.49D-06 MaxDP=1.67D-05 DE=-1.66D-06 OVMax= 7.66D-05 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446206519319 Delta-E= 0.000010287901 Rises=F Damp=F - DIIS: error= 2.95D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446206519319 IErMin= 1 ErrMin= 2.95D-06 - ErrMax= 2.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-09 BMatP= 3.02D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=1.49D-06 MaxDP=1.67D-05 DE= 1.03D-05 OVMax= 1.95D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446206520247 Delta-E= -0.000000000928 Rises=F Damp=F - DIIS: error= 3.33D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446206520247 IErMin= 1 ErrMin= 2.95D-06 - ErrMax= 3.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-09 BMatP= 3.02D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.365D+00 0.635D+00 - Coeff: 0.365D+00 0.635D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=2.20D-07 MaxDP=4.86D-06 DE=-9.28D-10 OVMax= 1.79D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446206520385 Delta-E= -0.000000000138 Rises=F Damp=F - DIIS: error= 2.82D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446206520385 IErMin= 3 ErrMin= 2.82D-06 - ErrMax= 2.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.70D-10 BMatP= 1.41D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.612D-02 0.437D+00 0.556D+00 - Coeff: 0.612D-02 0.437D+00 0.556D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=1.12D-07 MaxDP=1.95D-06 DE=-1.38D-10 OVMax= 9.21D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446206520607 Delta-E= -0.000000000222 Rises=F Damp=F - DIIS: error= 2.70D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446206520607 IErMin= 4 ErrMin= 2.70D-07 - ErrMax= 2.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-11 BMatP= 8.70D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.179D-01 0.153D+00 0.250D+00 0.615D+00 - Coeff: -0.179D-01 0.153D+00 0.250D+00 0.615D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=2.01D-08 MaxDP=4.81D-07 DE=-2.22D-10 OVMax= 9.13D-07 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446206520613 Delta-E= -0.000000000006 Rises=F Damp=F - DIIS: error= 5.64D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446206520613 IErMin= 5 ErrMin= 5.64D-08 - ErrMax= 5.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-12 BMatP= 2.14D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.748D-02 0.404D-01 0.782D-01 0.273D+00 0.616D+00 - Coeff: -0.748D-02 0.404D-01 0.782D-01 0.273D+00 0.616D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=4.74D-09 MaxDP=1.16D-07 DE=-6.14D-12 OVMax= 1.59D-07 - - SCF Done: E(UB3LYP) = -118.446206521 A.U. after 7 cycles - NFock= 7 Conv=0.47D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178487956636D+02 PE=-4.184599407872D+02 EE= 1.098455223433D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:11:13 2021, MaxMem= 3355443200 cpu: 33.4 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:11:13 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:11:14 2021, MaxMem= 3355443200 cpu: 3.6 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:11:14 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:11:15 2021, MaxMem= 3355443200 cpu: 13.7 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.00951723D-01-1.07397113D-01-2.64011452D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000000169 0.000000061 -0.000000089 - 2 6 0.000000138 -0.000000001 0.000000241 - 3 6 -0.000000416 0.000000020 -0.000000043 - 4 1 0.000000098 0.000000184 0.000000260 - 5 1 0.000000387 -0.000000128 0.000000201 - 6 1 -0.000000154 -0.000000338 0.000000165 - 7 1 -0.000000411 0.000000133 -0.000000149 - 8 1 0.000000045 0.000000213 -0.000000061 - 9 1 0.000000261 -0.000000172 0.000000046 - 10 1 -0.000000116 0.000000028 -0.000000572 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000000572 RMS 0.000000222 - Leave Link 716 at Sat Jun 26 11:11:15 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000000411 RMS 0.000000147 - Search for a saddle point. - Step number 89 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 78 79 80 81 82 - 89 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00012 0.00000 0.00001 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14290 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34114 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 -0.98285 -0.10648 -0.10634 -0.10625 0.00461 - D2 D1 D4 D3 D6 - 1 0.00298 0.00298 0.00285 0.00285 0.00272 - RFO step: Lambda0=3.568443490D-10 Lambda=-4.29102485D-08. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.276 - Iteration 1 RMS(Cart)= 0.00952683 RMS(Int)= 0.00000253 - Iteration 2 RMS(Cart)= 0.00001071 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.06D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83541 -0.00000 0.00000 0.00000 0.00000 2.83541 - R2 2.07063 -0.00000 0.00000 -0.00000 -0.00000 2.07063 - R3 2.06461 -0.00000 0.00000 -0.00000 -0.00000 2.06461 - R4 2.07063 -0.00000 0.00000 -0.00000 -0.00000 2.07063 - R5 2.51215 -0.00000 0.00000 -0.00000 -0.00000 2.51215 - R6 2.05764 -0.00000 0.00000 -0.00000 -0.00000 2.05764 - R7 2.05260 -0.00000 0.00000 -0.00000 -0.00000 2.05260 - R8 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 - R9 12.18524 0.00000 0.00000 0.04996 0.04996 12.23520 - A1 1.93829 0.00000 0.00000 -0.00000 -0.00000 1.93829 - A2 1.94693 -0.00000 0.00000 0.00000 0.00000 1.94693 - A3 1.93828 -0.00000 0.00000 0.00000 0.00000 1.93828 - A4 1.88837 0.00000 0.00000 0.00000 0.00000 1.88837 - A5 1.86043 -0.00000 0.00000 -0.00000 -0.00000 1.86043 - A6 1.88836 0.00000 0.00000 -0.00000 -0.00000 1.88836 - A7 2.18691 -0.00000 0.00000 -0.00000 -0.00000 2.18691 - A8 2.02319 0.00000 0.00000 0.00000 0.00000 2.02319 - A9 2.07308 -0.00000 0.00000 0.00000 0.00000 2.07308 - A10 2.12216 0.00000 0.00000 -0.00000 -0.00000 2.12216 - A11 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 - A12 2.03761 -0.00000 0.00000 0.00000 0.00000 2.03761 - A13 2.57607 0.00000 0.00000 0.00171 0.00171 2.57778 - D1 -2.10819 0.00000 0.00000 0.00000 0.00000 -2.10819 - D2 1.03341 -0.00000 0.00000 0.00000 0.00000 1.03342 - D3 -0.00012 -0.00000 0.00000 0.00000 0.00000 -0.00012 - D4 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 - D5 2.10794 0.00000 0.00000 0.00000 0.00000 2.10794 - D6 -1.03364 0.00000 0.00000 0.00000 0.00000 -1.03364 - D7 -1.78226 0.00000 0.00000 -0.00601 -0.00601 -1.78827 - D8 2.38745 0.00000 0.00000 -0.00601 -0.00601 2.38143 - D9 0.36000 0.00000 0.00000 -0.00601 -0.00601 0.35399 - D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D11 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 - D12 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 - D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - Item Value Threshold Converged? - Maximum Force 0.000000 0.000015 YES - RMS Force 0.000000 0.000010 YES - Maximum Displacement 0.040603 0.000060 NO - RMS Displacement 0.009530 0.000040 NO - Predicted change in Energy=-9.811414D-09 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:11:15 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.311501 -0.721143 -0.283990 - 2 6 0 -0.241270 -0.813381 1.107856 - 3 6 0 -1.530785 -0.763944 1.427137 - 4 1 0 0.889118 -1.616851 -0.538331 - 5 1 0 -0.483356 -0.606055 -1.024676 - 6 1 0 0.994968 0.129844 -0.380532 - 7 1 0 0.491902 -0.929879 1.904410 - 8 1 0 1.935340 6.183194 -2.476468 - 9 1 0 -2.300543 -0.648733 0.669505 - 10 1 0 -1.865579 -0.836573 2.455756 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500433 0.000000 - 3 C 2.514717 1.329373 0.000000 - 4 H 1.095730 2.152503 3.232095 0.000000 - 5 H 1.092547 2.156220 2.670847 1.772548 0.000000 - 6 H 1.095731 2.152500 3.232019 1.756999 1.772543 - 7 H 2.205722 1.088857 2.084846 2.568403 3.104116 - 8 H 7.423859 8.157026 8.689929 8.105039 7.351985 - 9 H 2.781577 2.111840 1.086190 3.545428 2.484802 - 10 H 3.501316 2.110866 1.084168 4.142674 3.751945 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568472 0.000000 - 8 H 6.474589 8.477701 0.000000 - 9 H 3.545300 3.066233 8.632212 0.000000 - 10 H 4.142610 2.422891 9.383547 1.848019 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 2.53D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.604876 -0.908361 0.203650 - 2 6 0 0.470887 -0.080702 -0.435892 - 3 6 0 1.199635 0.842957 0.182988 - 4 1 0 -0.377825 -1.977463 0.125587 - 5 1 0 -0.725844 -0.661601 1.261069 - 6 1 0 -1.568206 -0.755754 -0.295681 - 7 1 0 0.651482 -0.269387 -1.492960 - 8 1 0 -7.395448 2.064613 -0.200378 - 9 1 0 1.057875 1.068128 1.236084 - 10 1 0 1.964090 1.408107 -0.338198 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.1888268 5.1889055 4.2802439 - Leave Link 202 at Sat Jun 26 11:11:15 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.3135775268 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:11:15 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 98 98 98 98 98 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:11:15 2021, MaxMem= 3355443200 cpu: 1.2 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:11:16 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 1.000000 0.000128 -0.000084 -0.000726 Ang= 0.09 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462766528386 - Leave Link 401 at Sat Jun 26 11:11:16 2021, MaxMem= 3355443200 cpu: 2.9 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446215124084 - DIIS: error= 1.27D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446215124084 IErMin= 1 ErrMin= 1.27D-04 - ErrMax= 1.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-06 BMatP= 3.62D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=1.07D-05 MaxDP=1.37D-04 OVMax= 4.60D-04 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446216844755 Delta-E= -0.000001720671 Rises=F Damp=F - DIIS: error= 1.35D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446216844755 IErMin= 2 ErrMin= 1.35D-05 - ErrMax= 1.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-08 BMatP= 3.62D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.797D-01 0.108D+01 - Coeff: -0.797D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.228 Goal= None Shift= 0.000 - RMSDP=1.51D-06 MaxDP=1.68D-05 DE=-1.72D-06 OVMax= 7.85D-05 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446206528081 Delta-E= 0.000010316674 Rises=F Damp=F - DIIS: error= 2.95D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446206528081 IErMin= 1 ErrMin= 2.95D-06 - ErrMax= 2.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-09 BMatP= 3.06D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=1.51D-06 MaxDP=1.68D-05 DE= 1.03D-05 OVMax= 1.97D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446206529006 Delta-E= -0.000000000926 Rises=F Damp=F - DIIS: error= 3.41D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446206529006 IErMin= 1 ErrMin= 2.95D-06 - ErrMax= 3.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-09 BMatP= 3.06D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.371D+00 0.629D+00 - Coeff: 0.371D+00 0.629D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=2.23D-07 MaxDP=4.91D-06 DE=-9.26D-10 OVMax= 1.82D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446206529159 Delta-E= -0.000000000152 Rises=F Damp=F - DIIS: error= 2.83D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446206529159 IErMin= 3 ErrMin= 2.83D-06 - ErrMax= 2.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.75D-10 BMatP= 1.47D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.693D-02 0.433D+00 0.560D+00 - Coeff: 0.693D-02 0.433D+00 0.560D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=1.13D-07 MaxDP=1.95D-06 DE=-1.52D-10 OVMax= 9.24D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446206529382 Delta-E= -0.000000000224 Rises=F Damp=F - DIIS: error= 2.71D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446206529382 IErMin= 4 ErrMin= 2.71D-07 - ErrMax= 2.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-11 BMatP= 8.75D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.179D-01 0.151D+00 0.250D+00 0.617D+00 - Coeff: -0.179D-01 0.151D+00 0.250D+00 0.617D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=2.03D-08 MaxDP=4.85D-07 DE=-2.24D-10 OVMax= 9.14D-07 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446206529387 Delta-E= -0.000000000005 Rises=F Damp=F - DIIS: error= 5.69D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446206529387 IErMin= 5 ErrMin= 5.69D-08 - ErrMax= 5.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-12 BMatP= 2.17D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.756D-02 0.398D-01 0.785D-01 0.274D+00 0.615D+00 - Coeff: -0.756D-02 0.398D-01 0.785D-01 0.274D+00 0.615D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=4.79D-09 MaxDP=1.17D-07 DE=-5.00D-12 OVMax= 1.60D-07 - - SCF Done: E(UB3LYP) = -118.446206529 A.U. after 7 cycles - NFock= 7 Conv=0.48D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178487961771D+02 PE=-4.184482609734D+02 EE= 1.098396807401D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:11:20 2021, MaxMem= 3355443200 cpu: 34.4 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:11:20 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:11:20 2021, MaxMem= 3355443200 cpu: 3.5 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:11:20 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:11:22 2021, MaxMem= 3355443200 cpu: 12.9 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.00952845D-01-1.07403446D-01-2.63730895D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000000155 0.000000047 -0.000000064 - 2 6 0.000000103 0.000000005 0.000000222 - 3 6 -0.000000374 0.000000011 -0.000000060 - 4 1 0.000000111 0.000000165 0.000000254 - 5 1 0.000000366 -0.000000125 0.000000163 - 6 1 -0.000000115 -0.000000261 0.000000160 - 7 1 -0.000000376 0.000000128 -0.000000111 - 8 1 0.000000034 0.000000164 -0.000000047 - 9 1 0.000000228 -0.000000157 0.000000003 - 10 1 -0.000000131 0.000000023 -0.000000520 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000000520 RMS 0.000000199 - Leave Link 716 at Sat Jun 26 11:11:22 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000000355 RMS 0.000000125 - Search for a saddle point. - Step number 90 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 79 80 81 82 90 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00012 0.00000 0.00001 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14290 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34114 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 -0.98285 -0.10646 -0.10633 -0.10623 0.00445 - D2 D1 D4 D3 D6 - 1 0.00298 0.00298 0.00285 0.00285 0.00272 - RFO step: Lambda0=2.086920522D-10 Lambda=-2.54764862D-08. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.350 - Iteration 1 RMS(Cart)= 0.00949383 RMS(Int)= 0.00000245 - Iteration 2 RMS(Cart)= 0.00001041 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.06D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83541 -0.00000 0.00000 0.00000 0.00000 2.83541 - R2 2.07063 -0.00000 0.00000 -0.00000 -0.00000 2.07063 - R3 2.06461 -0.00000 0.00000 -0.00000 -0.00000 2.06461 - R4 2.07063 -0.00000 0.00000 -0.00000 -0.00000 2.07063 - R5 2.51215 -0.00000 0.00000 -0.00000 -0.00000 2.51215 - R6 2.05764 -0.00000 0.00000 -0.00000 -0.00000 2.05764 - R7 2.05260 -0.00000 0.00000 -0.00000 -0.00000 2.05260 - R8 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 - R9 12.23520 0.00000 0.00000 0.04996 0.04996 12.28516 - A1 1.93829 0.00000 0.00000 0.00000 0.00000 1.93829 - A2 1.94693 -0.00000 0.00000 0.00000 0.00000 1.94693 - A3 1.93828 -0.00000 0.00000 0.00000 0.00000 1.93828 - A4 1.88837 0.00000 0.00000 0.00000 0.00000 1.88837 - A5 1.86043 -0.00000 0.00000 -0.00000 -0.00000 1.86043 - A6 1.88836 0.00000 0.00000 -0.00000 -0.00000 1.88836 - A7 2.18691 -0.00000 0.00000 -0.00000 -0.00000 2.18691 - A8 2.02319 0.00000 0.00000 0.00000 0.00000 2.02319 - A9 2.07308 -0.00000 0.00000 0.00000 0.00000 2.07308 - A10 2.12216 -0.00000 0.00000 -0.00000 -0.00000 2.12216 - A11 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 - A12 2.03761 -0.00000 0.00000 0.00000 0.00000 2.03761 - A13 2.57778 0.00000 0.00000 0.00169 0.00169 2.57947 - D1 -2.10819 -0.00000 0.00000 0.00000 0.00000 -2.10819 - D2 1.03342 -0.00000 0.00000 -0.00000 -0.00000 1.03341 - D3 -0.00012 -0.00000 0.00000 0.00000 0.00000 -0.00012 - D4 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 - D5 2.10794 0.00000 0.00000 0.00000 0.00000 2.10794 - D6 -1.03364 0.00000 0.00000 -0.00000 -0.00000 -1.03364 - D7 -1.78827 0.00000 0.00000 -0.00593 -0.00593 -1.79420 - D8 2.38143 0.00000 0.00000 -0.00593 -0.00593 2.37551 - D9 0.35399 0.00000 0.00000 -0.00593 -0.00593 0.34807 - D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D11 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 - D12 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 - D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - Item Value Threshold Converged? - Maximum Force 0.000000 0.000015 YES - RMS Force 0.000000 0.000010 YES - Maximum Displacement 0.040567 0.000060 NO - RMS Displacement 0.009497 0.000040 NO - Predicted change in Energy=-7.173927D-09 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:11:22 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.310201 -0.721553 -0.282563 - 2 6 0 -0.242353 -0.816190 1.109208 - 3 6 0 -1.531904 -0.768728 1.428642 - 4 1 0 0.888897 -1.616237 -0.538053 - 5 1 0 -0.484850 -0.606523 -1.023049 - 6 1 0 0.992618 0.130389 -0.378102 - 7 1 0 0.491019 -0.932775 1.905564 - 8 1 0 1.946061 6.204661 -2.489385 - 9 1 0 -2.301859 -0.653524 0.671209 - 10 1 0 -1.866533 -0.843040 2.457195 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500433 0.000000 - 3 C 2.514717 1.329373 0.000000 - 4 H 1.095730 2.152503 3.232095 0.000000 - 5 H 1.092547 2.156220 2.670847 1.772548 0.000000 - 6 H 1.095731 2.152500 3.232019 1.756999 1.772543 - 7 H 2.205722 1.088857 2.084846 2.568403 3.104116 - 8 H 7.451076 8.187269 8.722117 8.129683 7.379139 - 9 H 2.781577 2.111840 1.086190 3.545428 2.484802 - 10 H 3.501316 2.110865 1.084168 4.142673 3.751945 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568472 0.000000 - 8 H 6.501027 8.507391 0.000000 - 9 H 3.545300 3.066232 8.664229 0.000000 - 10 H 4.142610 2.422891 9.416720 1.848019 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 2.49D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.603520 -0.907933 0.203844 - 2 6 0 0.472229 -0.080423 -0.435914 - 3 6 0 1.201004 0.843367 0.182739 - 4 1 0 -0.376480 -1.977053 0.126011 - 5 1 0 -0.724453 -0.660938 1.261212 - 6 1 0 -1.566865 -0.755429 -0.295490 - 7 1 0 0.652790 -0.269343 -1.492946 - 8 1 0 -7.427989 2.055524 -0.199999 - 9 1 0 1.059278 1.068772 1.235789 - 10 1 0 1.965446 1.408396 -0.338596 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.1979845 5.1622441 4.2630272 - Leave Link 202 at Sat Jun 26 11:11:22 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.3077930170 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:11:22 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 98 98 98 98 98 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:11:22 2021, MaxMem= 3355443200 cpu: 1.2 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:11:22 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 1.000000 0.000121 -0.000085 -0.000717 Ang= 0.08 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462766724539 - Leave Link 401 at Sat Jun 26 11:11:23 2021, MaxMem= 3355443200 cpu: 2.6 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446215215284 - DIIS: error= 1.25D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446215215284 IErMin= 1 ErrMin= 1.25D-04 - ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-06 BMatP= 3.52D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=1.06D-05 MaxDP=1.35D-04 OVMax= 4.55D-04 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446216888352 Delta-E= -0.000001673068 Rises=F Damp=F - DIIS: error= 1.34D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446216888352 IErMin= 2 ErrMin= 1.34D-05 - ErrMax= 1.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-08 BMatP= 3.52D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.796D-01 0.108D+01 - Coeff: -0.796D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.228 Goal= None Shift= 0.000 - RMSDP=1.48D-06 MaxDP=1.67D-05 DE=-1.67D-06 OVMax= 7.76D-05 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446206534392 Delta-E= 0.000010353959 Rises=F Damp=F - DIIS: error= 2.94D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446206534392 IErMin= 1 ErrMin= 2.94D-06 - ErrMax= 2.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-09 BMatP= 3.04D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=1.48D-06 MaxDP=1.67D-05 DE= 1.04D-05 OVMax= 1.96D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446206535313 Delta-E= -0.000000000921 Rises=F Damp=F - DIIS: error= 3.39D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446206535313 IErMin= 1 ErrMin= 2.94D-06 - ErrMax= 3.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-09 BMatP= 3.04D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.370D+00 0.630D+00 - Coeff: 0.370D+00 0.630D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=2.22D-07 MaxDP=4.90D-06 DE=-9.21D-10 OVMax= 1.81D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446206535462 Delta-E= -0.000000000148 Rises=F Damp=F - DIIS: error= 2.83D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446206535462 IErMin= 3 ErrMin= 2.83D-06 - ErrMax= 2.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.74D-10 BMatP= 1.45D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.608D-02 0.434D+00 0.560D+00 - Coeff: 0.608D-02 0.434D+00 0.560D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=1.12D-07 MaxDP=1.95D-06 DE=-1.48D-10 OVMax= 9.22D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446206535685 Delta-E= -0.000000000223 Rises=F Damp=F - DIIS: error= 2.69D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446206535685 IErMin= 4 ErrMin= 2.69D-07 - ErrMax= 2.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-11 BMatP= 8.74D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.179D-01 0.152D+00 0.251D+00 0.615D+00 - Coeff: -0.179D-01 0.152D+00 0.251D+00 0.615D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=2.01D-08 MaxDP=4.82D-07 DE=-2.23D-10 OVMax= 9.05D-07 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446206535690 Delta-E= -0.000000000005 Rises=F Damp=F - DIIS: error= 5.64D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446206535690 IErMin= 5 ErrMin= 5.64D-08 - ErrMax= 5.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-12 BMatP= 2.14D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.749D-02 0.400D-01 0.782D-01 0.273D+00 0.617D+00 - Coeff: -0.749D-02 0.400D-01 0.782D-01 0.273D+00 0.617D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=4.74D-09 MaxDP=1.16D-07 DE=-5.12D-12 OVMax= 1.59D-07 - - SCF Done: E(UB3LYP) = -118.446206536 A.U. after 7 cycles - NFock= 7 Conv=0.47D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178487968334D+02 PE=-4.184366898833D+02 EE= 1.098338934973D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:11:26 2021, MaxMem= 3355443200 cpu: 33.7 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:11:26 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:11:27 2021, MaxMem= 3355443200 cpu: 3.7 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:11:27 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:11:28 2021, MaxMem= 3355443200 cpu: 12.6 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.00954194D-01-1.07409307D-01-2.63460431D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000000143 0.000000036 -0.000000032 - 2 6 0.000000063 0.000000012 0.000000190 - 3 6 -0.000000321 0.000000002 -0.000000079 - 4 1 0.000000128 0.000000138 0.000000246 - 5 1 0.000000336 -0.000000120 0.000000121 - 6 1 -0.000000073 -0.000000187 0.000000156 - 7 1 -0.000000333 0.000000123 -0.000000063 - 8 1 0.000000024 0.000000120 -0.000000034 - 9 1 0.000000184 -0.000000143 -0.000000050 - 10 1 -0.000000152 0.000000018 -0.000000454 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000000454 RMS 0.000000174 - Leave Link 716 at Sat Jun 26 11:11:28 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000000284 RMS 0.000000099 - Search for a saddle point. - Step number 91 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 80 81 82 91 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00012 0.00000 0.00001 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14290 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34114 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 -0.98286 -0.10644 -0.10630 -0.10621 0.00424 - D2 D1 D4 D3 D6 - 1 0.00298 0.00298 0.00285 0.00285 0.00272 - RFO step: Lambda0=1.105725718D-10 Lambda=-1.38507097D-08. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.465 - Iteration 1 RMS(Cart)= 0.00945812 RMS(Int)= 0.00000237 - Iteration 2 RMS(Cart)= 0.00001009 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.05D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83541 -0.00000 0.00000 0.00000 0.00000 2.83541 - R2 2.07063 -0.00000 0.00000 -0.00000 -0.00000 2.07063 - R3 2.06461 -0.00000 0.00000 -0.00000 -0.00000 2.06461 - R4 2.07063 -0.00000 0.00000 -0.00000 -0.00000 2.07063 - R5 2.51215 -0.00000 0.00000 -0.00000 -0.00000 2.51215 - R6 2.05764 -0.00000 0.00000 -0.00000 -0.00000 2.05764 - R7 2.05260 -0.00000 0.00000 -0.00000 -0.00000 2.05260 - R8 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 - R9 12.28516 0.00000 0.00000 0.04996 0.04996 12.33512 - A1 1.93829 0.00000 0.00000 0.00000 0.00000 1.93829 - A2 1.94693 -0.00000 0.00000 0.00000 0.00000 1.94693 - A3 1.93828 -0.00000 0.00000 0.00000 0.00000 1.93828 - A4 1.88837 -0.00000 0.00000 0.00000 0.00000 1.88837 - A5 1.86043 0.00000 0.00000 -0.00000 -0.00000 1.86043 - A6 1.88836 0.00000 0.00000 -0.00000 -0.00000 1.88836 - A7 2.18691 -0.00000 0.00000 -0.00000 -0.00000 2.18691 - A8 2.02319 0.00000 0.00000 0.00000 0.00000 2.02319 - A9 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 - A10 2.12216 -0.00000 0.00000 -0.00000 -0.00000 2.12216 - A11 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 - A12 2.03761 -0.00000 0.00000 0.00000 0.00000 2.03761 - A13 2.57947 0.00000 0.00000 0.00166 0.00166 2.58114 - D1 -2.10819 -0.00000 0.00000 -0.00000 -0.00000 -2.10819 - D2 1.03341 -0.00000 0.00000 -0.00000 -0.00000 1.03341 - D3 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 - D4 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 - D5 2.10794 0.00000 0.00000 -0.00000 -0.00000 2.10794 - D6 -1.03364 0.00000 0.00000 -0.00000 -0.00000 -1.03364 - D7 -1.79420 0.00000 0.00000 -0.00583 -0.00583 -1.80003 - D8 2.37551 0.00000 0.00000 -0.00583 -0.00583 2.36968 - D9 0.34807 0.00000 0.00000 -0.00583 -0.00583 0.34224 - D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D11 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 - D12 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 - D13 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 - Item Value Threshold Converged? - Maximum Force 0.000000 0.000015 YES - RMS Force 0.000000 0.000010 YES - Maximum Displacement 0.040530 0.000060 NO - RMS Displacement 0.009461 0.000040 NO - Predicted change in Energy=-4.861079D-09 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:11:28 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.308905 -0.721999 -0.281145 - 2 6 0 -0.243430 -0.818982 1.110551 - 3 6 0 -1.533014 -0.773470 1.430137 - 4 1 0 0.888668 -1.615671 -0.537754 - 5 1 0 -0.486341 -0.607042 -1.021433 - 6 1 0 0.990280 0.130886 -0.375708 - 7 1 0 0.490142 -0.935635 1.906713 - 8 1 0 1.956726 6.226108 -2.502220 - 9 1 0 -2.303164 -0.658288 0.672899 - 10 1 0 -1.867476 -0.849427 2.458625 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500433 0.000000 - 3 C 2.514717 1.329373 0.000000 - 4 H 1.095730 2.152503 3.232095 0.000000 - 5 H 1.092547 2.156220 2.670847 1.772548 0.000000 - 6 H 1.095731 2.152500 3.232019 1.756999 1.772543 - 7 H 2.205722 1.088857 2.084846 2.568402 3.104116 - 8 H 7.478280 8.217427 8.754188 8.154347 7.406298 - 9 H 2.781576 2.111840 1.086190 3.545428 2.484801 - 10 H 3.501315 2.110865 1.084168 4.142673 3.751945 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568472 0.000000 - 8 H 6.527466 8.536986 0.000000 - 9 H 3.545299 3.066232 8.696146 0.000000 - 10 H 4.142610 2.422891 9.449745 1.848019 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 2.45D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.602163 -0.907519 0.204033 - 2 6 0 0.473558 -0.080138 -0.435939 - 3 6 0 1.202362 0.843774 0.182498 - 4 1 0 -0.375127 -1.976655 0.126401 - 5 1 0 -0.723047 -0.660315 1.261357 - 6 1 0 -1.565530 -0.755113 -0.295288 - 7 1 0 0.654071 -0.269268 -1.492942 - 8 1 0 -7.460381 2.046562 -0.199603 - 9 1 0 1.060684 1.069388 1.235509 - 10 1 0 1.966782 1.408699 -0.338984 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.2068718 5.1358635 4.2459301 - Leave Link 202 at Sat Jun 26 11:11:28 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.3020627522 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:11:28 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 98 98 98 98 98 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:11:29 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:11:29 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 1.000000 0.000114 -0.000085 -0.000708 Ang= 0.08 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462766914193 - Leave Link 401 at Sat Jun 26 11:11:29 2021, MaxMem= 3355443200 cpu: 2.9 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446215314445 - DIIS: error= 1.23D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446215314445 IErMin= 1 ErrMin= 1.23D-04 - ErrMax= 1.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-06 BMatP= 3.41D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=1.04D-05 MaxDP=1.34D-04 OVMax= 4.49D-04 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446216934556 Delta-E= -0.000001620110 Rises=F Damp=F - DIIS: error= 1.33D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446216934556 IErMin= 2 ErrMin= 1.33D-05 - ErrMax= 1.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-08 BMatP= 3.41D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.796D-01 0.108D+01 - Coeff: -0.796D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.228 Goal= None Shift= 0.000 - RMSDP=1.46D-06 MaxDP=1.65D-05 DE=-1.62D-06 OVMax= 7.66D-05 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446206538549 Delta-E= 0.000010396007 Rises=F Damp=F - DIIS: error= 2.94D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446206538549 IErMin= 1 ErrMin= 2.94D-06 - ErrMax= 2.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-09 BMatP= 3.02D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=1.46D-06 MaxDP=1.65D-05 DE= 1.04D-05 OVMax= 1.95D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446206539465 Delta-E= -0.000000000916 Rises=F Damp=F - DIIS: error= 3.37D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446206539465 IErMin= 1 ErrMin= 2.94D-06 - ErrMax= 3.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-09 BMatP= 3.02D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.368D+00 0.632D+00 - Coeff: 0.368D+00 0.632D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=2.21D-07 MaxDP=4.88D-06 DE=-9.16D-10 OVMax= 1.80D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446206539608 Delta-E= -0.000000000144 Rises=F Damp=F - DIIS: error= 2.82D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446206539608 IErMin= 3 ErrMin= 2.82D-06 - ErrMax= 2.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-10 BMatP= 1.43D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.514D-02 0.436D+00 0.559D+00 - Coeff: 0.514D-02 0.436D+00 0.559D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=1.12D-07 MaxDP=1.94D-06 DE=-1.44D-10 OVMax= 9.20D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446206539831 Delta-E= -0.000000000222 Rises=F Damp=F - DIIS: error= 2.67D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446206539831 IErMin= 4 ErrMin= 2.67D-07 - ErrMax= 2.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-11 BMatP= 8.71D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.179D-01 0.154D+00 0.251D+00 0.613D+00 - Coeff: -0.179D-01 0.154D+00 0.251D+00 0.613D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=2.00D-08 MaxDP=4.78D-07 DE=-2.22D-10 OVMax= 8.96D-07 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446206539836 Delta-E= -0.000000000005 Rises=F Damp=F - DIIS: error= 5.59D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446206539836 IErMin= 5 ErrMin= 5.59D-08 - ErrMax= 5.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-12 BMatP= 2.10D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.742D-02 0.402D-01 0.778D-01 0.271D+00 0.618D+00 - Coeff: -0.742D-02 0.402D-01 0.778D-01 0.271D+00 0.618D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=4.69D-09 MaxDP=1.15D-07 DE=-4.92D-12 OVMax= 1.57D-07 - - SCF Done: E(UB3LYP) = -118.446206540 A.U. after 7 cycles - NFock= 7 Conv=0.47D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178487975821D+02 PE=-4.184252274674D+02 EE= 1.098281605933D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:11:33 2021, MaxMem= 3355443200 cpu: 34.3 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:11:33 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:11:33 2021, MaxMem= 3355443200 cpu: 3.6 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:11:33 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:11:35 2021, MaxMem= 3355443200 cpu: 13.7 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.00955248D-01-1.07415176D-01-2.63200136D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000000132 0.000000026 0.000000003 - 2 6 0.000000024 0.000000020 0.000000148 - 3 6 -0.000000262 -0.000000008 -0.000000099 - 4 1 0.000000147 0.000000108 0.000000238 - 5 1 0.000000301 -0.000000112 0.000000077 - 6 1 -0.000000029 -0.000000116 0.000000153 - 7 1 -0.000000285 0.000000119 -0.000000010 - 8 1 0.000000015 0.000000082 -0.000000023 - 9 1 0.000000131 -0.000000131 -0.000000109 - 10 1 -0.000000175 0.000000012 -0.000000379 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000000379 RMS 0.000000151 - Leave Link 716 at Sat Jun 26 11:11:35 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000000205 RMS 0.000000071 - Search for a saddle point. - Step number 92 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 81 82 92 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00012 0.00000 0.00001 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14290 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34114 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 -0.98287 -0.10641 -0.10627 -0.10618 0.00399 - D2 D1 D4 D3 D6 - 1 0.00298 0.00298 0.00285 0.00285 0.00272 - RFO step: Lambda0=5.030616676D-11 Lambda= 0.00000000D+00. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.661 - Iteration 1 RMS(Cart)= 0.00941657 RMS(Int)= 0.00000228 - Iteration 2 RMS(Cart)= 0.00000973 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.05D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83541 -0.00000 0.00000 0.00000 0.00000 2.83541 - R2 2.07063 -0.00000 0.00000 -0.00000 -0.00000 2.07063 - R3 2.06461 -0.00000 0.00000 -0.00000 -0.00000 2.06461 - R4 2.07063 -0.00000 0.00000 -0.00000 -0.00000 2.07063 - R5 2.51215 -0.00000 0.00000 -0.00000 -0.00000 2.51215 - R6 2.05764 -0.00000 0.00000 -0.00000 -0.00000 2.05764 - R7 2.05260 -0.00000 0.00000 -0.00000 -0.00000 2.05260 - R8 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 - R9 12.33512 0.00000 0.00000 0.04996 0.04996 12.38509 - A1 1.93829 0.00000 0.00000 0.00000 0.00000 1.93829 - A2 1.94693 -0.00000 0.00000 0.00000 0.00000 1.94693 - A3 1.93828 -0.00000 0.00000 0.00000 0.00000 1.93828 - A4 1.88837 -0.00000 0.00000 -0.00000 -0.00000 1.88837 - A5 1.86043 0.00000 0.00000 -0.00000 -0.00000 1.86043 - A6 1.88836 0.00000 0.00000 -0.00000 -0.00000 1.88836 - A7 2.18691 -0.00000 0.00000 -0.00000 -0.00000 2.18691 - A8 2.02319 0.00000 0.00000 -0.00000 -0.00000 2.02319 - A9 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 - A10 2.12216 -0.00000 0.00000 -0.00000 -0.00000 2.12216 - A11 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 - A12 2.03761 0.00000 0.00000 0.00000 0.00000 2.03761 - A13 2.58114 0.00000 0.00000 0.00163 0.00163 2.58277 - D1 -2.10819 -0.00000 0.00000 -0.00000 -0.00000 -2.10819 - D2 1.03341 -0.00000 0.00000 -0.00000 -0.00000 1.03341 - D3 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 - D4 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 - D5 2.10794 -0.00000 0.00000 -0.00000 -0.00000 2.10794 - D6 -1.03364 -0.00000 0.00000 -0.00000 -0.00000 -1.03364 - D7 -1.80003 0.00000 0.00000 -0.00572 -0.00572 -1.80574 - D8 2.36968 0.00000 0.00000 -0.00572 -0.00572 2.36396 - D9 0.34224 0.00000 0.00000 -0.00572 -0.00572 0.33652 - D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D11 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 - D12 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 - D13 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 - Item Value Threshold Converged? - Maximum Force 0.000000 0.000015 YES - RMS Force 0.000000 0.000010 YES - Maximum Displacement 0.040491 0.000060 NO - RMS Displacement 0.009420 0.000040 NO - Predicted change in Energy=-2.849954D-09 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:11:35 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.307615 -0.722486 -0.279736 - 2 6 0 -0.244499 -0.821756 1.111886 - 3 6 0 -1.534113 -0.778161 1.431621 - 4 1 0 0.888428 -1.615163 -0.537432 - 5 1 0 -0.487824 -0.607617 -1.019831 - 6 1 0 0.987960 0.131324 -0.373353 - 7 1 0 0.489272 -0.938462 1.907857 - 8 1 0 1.967320 6.247535 -2.514963 - 9 1 0 -2.304457 -0.663016 0.674575 - 10 1 0 -1.868406 -0.855719 2.460043 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500433 0.000000 - 3 C 2.514717 1.329373 0.000000 - 4 H 1.095729 2.152503 3.232096 0.000000 - 5 H 1.092547 2.156220 2.670847 1.772548 0.000000 - 6 H 1.095731 2.152500 3.232019 1.756999 1.772543 - 7 H 2.205722 1.088857 2.084846 2.568402 3.104116 - 8 H 7.505468 8.247488 8.786123 8.179037 7.433456 - 9 H 2.781576 2.111840 1.086189 3.545428 2.484801 - 10 H 3.501315 2.110865 1.084168 4.142674 3.751944 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568472 0.000000 - 8 H 6.553905 8.566476 0.000000 - 9 H 3.545299 3.066232 8.727941 0.000000 - 10 H 4.142610 2.422891 9.482600 1.848018 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 2.42D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.600797 -0.907129 0.204213 - 2 6 0 0.474876 -0.079846 -0.435967 - 3 6 0 1.203702 0.844185 0.182265 - 4 1 0 -0.373752 -1.976276 0.126756 - 5 1 0 -0.721622 -0.659741 1.261501 - 6 1 0 -1.564196 -0.754824 -0.295077 - 7 1 0 0.655329 -0.269160 -1.492946 - 8 1 0 -7.492613 2.037728 -0.199188 - 9 1 0 1.062083 1.069983 1.235245 - 10 1 0 1.968084 1.409029 -0.339360 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.2153494 5.1097902 4.2289583 - Leave Link 202 at Sat Jun 26 11:11:35 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.2963876517 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:11:35 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 98 98 98 98 98 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:11:35 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:11:35 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 1.000000 0.000107 -0.000085 -0.000701 Ang= 0.08 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.462767092790 - Leave Link 401 at Sat Jun 26 11:11:36 2021, MaxMem= 3355443200 cpu: 2.7 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.446215425653 - DIIS: error= 1.20D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446215425653 IErMin= 1 ErrMin= 1.20D-04 - ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-06 BMatP= 3.28D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.618 Goal= None Shift= 0.000 - Gap= 0.618 Goal= None Shift= 0.000 - RMSDP=1.02D-05 MaxDP=1.31D-04 OVMax= 4.42D-04 - - Cycle 2 Pass 0 IDiag 1: - E= -118.446216981366 Delta-E= -0.000001555713 Rises=F Damp=F - DIIS: error= 1.32D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446216981366 IErMin= 2 ErrMin= 1.32D-05 - ErrMax= 1.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-08 BMatP= 3.28D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.796D-01 0.108D+01 - Coeff: -0.796D-01 0.108D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.228 Goal= None Shift= 0.000 - RMSDP=1.43D-06 MaxDP=1.62D-05 DE=-1.56D-06 OVMax= 7.52D-05 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 3 Pass 1 IDiag 1: - E= -118.446206540815 Delta-E= 0.000010440551 Rises=F Damp=F - DIIS: error= 2.94D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446206540815 IErMin= 1 ErrMin= 2.94D-06 - ErrMax= 2.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-09 BMatP= 2.99D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=1.43D-06 MaxDP=1.62D-05 DE= 1.04D-05 OVMax= 1.94D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.446206541725 Delta-E= -0.000000000910 Rises=F Damp=F - DIIS: error= 3.33D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.446206541725 IErMin= 1 ErrMin= 2.94D-06 - ErrMax= 3.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-09 BMatP= 2.99D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.366D+00 0.634D+00 - Coeff: 0.366D+00 0.634D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=2.20D-07 MaxDP=4.85D-06 DE=-9.10D-10 OVMax= 1.79D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.446206541861 Delta-E= -0.000000000136 Rises=F Damp=F - DIIS: error= 2.82D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.446206541861 IErMin= 3 ErrMin= 2.82D-06 - ErrMax= 2.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.68D-10 BMatP= 1.40D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.402D-02 0.438D+00 0.558D+00 - Coeff: 0.402D-02 0.438D+00 0.558D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=1.12D-07 MaxDP=1.94D-06 DE=-1.36D-10 OVMax= 9.17D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.446206542083 Delta-E= -0.000000000222 Rises=F Damp=F - DIIS: error= 2.65D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.446206542083 IErMin= 4 ErrMin= 2.65D-07 - ErrMax= 2.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-11 BMatP= 8.68D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.179D-01 0.156D+00 0.251D+00 0.611D+00 - Coeff: -0.179D-01 0.156D+00 0.251D+00 0.611D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=1.97D-08 MaxDP=4.73D-07 DE=-2.22D-10 OVMax= 8.85D-07 - - Cycle 7 Pass 1 IDiag 1: - E= -118.446206542089 Delta-E= -0.000000000005 Rises=F Damp=F - DIIS: error= 5.53D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.446206542089 IErMin= 5 ErrMin= 5.53D-08 - ErrMax= 5.53D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-12 BMatP= 2.06D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.732D-02 0.406D-01 0.773D-01 0.270D+00 0.620D+00 - Coeff: -0.732D-02 0.406D-01 0.773D-01 0.270D+00 0.620D+00 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=4.63D-09 MaxDP=1.13D-07 DE=-5.09D-12 OVMax= 1.56D-07 - - SCF Done: E(UB3LYP) = -118.446206542 A.U. after 7 cycles - NFock= 7 Conv=0.46D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178487983583D+02 PE=-4.184138755383D+02 EE= 1.098224829862D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:11:40 2021, MaxMem= 3355443200 cpu: 32.8 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:11:40 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:11:40 2021, MaxMem= 3355443200 cpu: 3.7 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:11:40 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:11:42 2021, MaxMem= 3355443200 cpu: 13.8 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.00955118D-01-1.07421890D-01-2.62950970D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000000124 0.000000018 0.000000040 - 2 6 -0.000000014 0.000000026 0.000000101 - 3 6 -0.000000202 -0.000000016 -0.000000118 - 4 1 0.000000168 0.000000075 0.000000229 - 5 1 0.000000264 -0.000000102 0.000000037 - 6 1 0.000000014 -0.000000052 0.000000151 - 7 1 -0.000000236 0.000000117 0.000000046 - 8 1 0.000000007 0.000000048 -0.000000013 - 9 1 0.000000075 -0.000000121 -0.000000168 - 10 1 -0.000000201 0.000000006 -0.000000303 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000000303 RMS 0.000000133 - Leave Link 716 at Sat Jun 26 11:11:42 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000000124 RMS 0.000000043 - Search for a saddle point. - Step number 93 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 82 93 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00012 0.00000 0.00001 0.00231 0.01918 - Eigenvalues --- 0.03156 0.03871 0.04831 0.05286 0.08847 - Eigenvalues --- 0.10332 0.10922 0.11572 0.13256 0.14290 - Eigenvalues --- 0.17528 0.30850 0.31361 0.32054 0.32886 - Eigenvalues --- 0.33424 0.33593 0.34114 0.61791 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 -0.98288 -0.10637 -0.10624 -0.10615 0.00372 - D2 D1 D4 D3 D6 - 1 0.00298 0.00298 0.00285 0.00285 0.00272 - RFO step: Lambda0=1.710092595D-11 Lambda= 0.00000000D+00. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00839106 RMS(Int)= 0.00000172 - Iteration 2 RMS(Cart)= 0.00000742 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 3.63D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83541 -0.00000 0.00000 0.00000 0.00000 2.83541 - R2 2.07063 -0.00000 0.00000 -0.00000 -0.00000 2.07063 - R3 2.06461 -0.00000 0.00000 -0.00000 -0.00000 2.06461 - R4 2.07063 -0.00000 0.00000 -0.00000 -0.00000 2.07063 - R5 2.51215 -0.00000 0.00000 -0.00000 -0.00000 2.51215 - R6 2.05764 -0.00000 0.00000 -0.00000 -0.00000 2.05764 - R7 2.05260 -0.00000 0.00000 -0.00000 -0.00000 2.05260 - R8 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 - R9 12.38509 0.00000 0.00000 0.04485 0.04485 12.42994 - A1 1.93829 0.00000 0.00000 0.00000 0.00000 1.93829 - A2 1.94693 0.00000 0.00000 0.00000 0.00000 1.94693 - A3 1.93828 -0.00000 0.00000 0.00000 0.00000 1.93828 - A4 1.88837 -0.00000 0.00000 -0.00000 -0.00000 1.88837 - A5 1.86043 0.00000 0.00000 -0.00000 -0.00000 1.86043 - A6 1.88836 0.00000 0.00000 -0.00000 -0.00000 1.88836 - A7 2.18691 -0.00000 0.00000 -0.00000 -0.00000 2.18691 - A8 2.02319 0.00000 0.00000 -0.00000 -0.00000 2.02319 - A9 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 - A10 2.12216 -0.00000 0.00000 -0.00000 -0.00000 2.12216 - A11 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 - A12 2.03761 0.00000 0.00000 0.00000 0.00000 2.03761 - A13 2.58277 0.00000 0.00000 0.00141 0.00141 2.58417 - D1 -2.10819 -0.00000 0.00000 -0.00000 -0.00000 -2.10819 - D2 1.03341 -0.00000 0.00000 -0.00000 -0.00000 1.03341 - D3 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 - D4 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 - D5 2.10794 -0.00000 0.00000 -0.00000 -0.00000 2.10794 - D6 -1.03364 -0.00000 0.00000 -0.00000 -0.00000 -1.03364 - D7 -1.80574 0.00000 0.00000 -0.00497 -0.00497 -1.81071 - D8 2.36396 0.00000 0.00000 -0.00497 -0.00497 2.35899 - D9 0.33652 0.00000 0.00000 -0.00497 -0.00497 0.33155 - D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D11 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 - D12 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 - D13 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 - Item Value Threshold Converged? - Maximum Force 0.000000 0.000015 YES - RMS Force 0.000000 0.000010 YES - Maximum Displacement 0.036295 0.000060 NO - RMS Displacement 0.008393 0.000040 NO - Predicted change in Energy=-1.097704D-09 - Optimization completed on the basis of negligible forces. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.5004 -DE/DX = 0.0 ! - ! R2 R(1,4) 1.0957 -DE/DX = 0.0 ! - ! R3 R(1,5) 1.0925 -DE/DX = 0.0 ! - ! R4 R(1,6) 1.0957 -DE/DX = 0.0 ! - ! R5 R(2,3) 1.3294 -DE/DX = 0.0 ! - ! R6 R(2,7) 1.0889 -DE/DX = 0.0 ! - ! R7 R(3,9) 1.0862 -DE/DX = 0.0 ! - ! R8 R(3,10) 1.0842 -DE/DX = 0.0 ! - ! R9 R(6,8) 6.5539 -DE/DX = 0.0 ! - ! A1 A(2,1,4) 111.0557 -DE/DX = 0.0 ! - ! A2 A(2,1,5) 111.5511 -DE/DX = 0.0 ! - ! A3 A(2,1,6) 111.0554 -DE/DX = 0.0 ! - ! A4 A(4,1,5) 108.1957 -DE/DX = 0.0 ! - ! A5 A(4,1,6) 106.5947 -DE/DX = 0.0 ! - ! A6 A(5,1,6) 108.1952 -DE/DX = 0.0 ! - ! A7 A(1,2,3) 125.3007 -DE/DX = 0.0 ! - ! A8 A(1,2,7) 115.9204 -DE/DX = 0.0 ! - ! A9 A(3,2,7) 118.7789 -DE/DX = 0.0 ! - ! A10 A(2,3,9) 121.5908 -DE/DX = 0.0 ! - ! A11 A(2,3,10) 121.6629 -DE/DX = 0.0 ! - ! A12 A(9,3,10) 116.7462 -DE/DX = 0.0 ! - ! A13 A(1,6,8) 147.9816 -DE/DX = 0.0 ! - ! D1 D(4,1,2,3) -120.7906 -DE/DX = 0.0 ! - ! D2 D(4,1,2,7) 59.2102 -DE/DX = 0.0 ! - ! D3 D(5,1,2,3) -0.0067 -DE/DX = 0.0 ! - ! D4 D(5,1,2,7) 179.994 -DE/DX = 0.0 ! - ! D5 D(6,1,2,3) 120.7762 -DE/DX = 0.0 ! - ! D6 D(6,1,2,7) -59.2231 -DE/DX = 0.0 ! - ! D7 D(2,1,6,8) -103.4614 -DE/DX = 0.0 ! - ! D8 D(4,1,6,8) 135.4449 -DE/DX = 0.0 ! - ! D9 D(5,1,6,8) 19.2811 -DE/DX = 0.0 ! - ! D10 D(1,2,3,9) 0.0003 -DE/DX = 0.0 ! - ! D11 D(1,2,3,10) -179.9992 -DE/DX = 0.0 ! - ! D12 D(7,2,3,9) 179.9995 -DE/DX = 0.0 ! - ! D13 D(7,2,3,10) 0.0 -DE/DX = 0.0 ! - -------------------------------------------------------------------------------- - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Largest change from initial coordinates is atom 8 0.630 Angstoms. - Leave Link 103 at Sat Jun 26 11:11:42 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.307615 -0.722486 -0.279736 - 2 6 0 -0.244499 -0.821756 1.111886 - 3 6 0 -1.534113 -0.778161 1.431621 - 4 1 0 0.888428 -1.615163 -0.537432 - 5 1 0 -0.487824 -0.607617 -1.019831 - 6 1 0 0.987960 0.131324 -0.373353 - 7 1 0 0.489272 -0.938462 1.907857 - 8 1 0 1.967320 6.247535 -2.514963 - 9 1 0 -2.304457 -0.663016 0.674575 - 10 1 0 -1.868406 -0.855719 2.460043 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500433 0.000000 - 3 C 2.514717 1.329373 0.000000 - 4 H 1.095729 2.152503 3.232096 0.000000 - 5 H 1.092547 2.156220 2.670847 1.772548 0.000000 - 6 H 1.095731 2.152500 3.232019 1.756999 1.772543 - 7 H 2.205722 1.088857 2.084846 2.568402 3.104116 - 8 H 7.505468 8.247488 8.786123 8.179037 7.433456 - 9 H 2.781576 2.111840 1.086189 3.545428 2.484801 - 10 H 3.501315 2.110865 1.084168 4.142674 3.751944 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568472 0.000000 - 8 H 6.553905 8.566476 0.000000 - 9 H 3.545299 3.066232 8.727941 0.000000 - 10 H 4.142610 2.422891 9.482600 1.848018 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 2.21D-15 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.600797 -0.907129 0.204213 - 2 6 0 0.474876 -0.079846 -0.435967 - 3 6 0 1.203702 0.844185 0.182265 - 4 1 0 -0.373752 -1.976276 0.126756 - 5 1 0 -0.721622 -0.659741 1.261501 - 6 1 0 -1.564196 -0.754824 -0.295077 - 7 1 0 0.655329 -0.269160 -1.492946 - 8 1 0 -7.492613 2.037728 -0.199188 - 9 1 0 1.062083 1.069983 1.235245 - 10 1 0 1.968084 1.409029 -0.339360 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.2153494 5.1097902 4.2289583 - Leave Link 202 at Sat Jun 26 11:11:42 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -10.17342 -10.16663 -10.15773 -0.78779 -0.68725 - Alpha occ. eigenvalues -- -0.55532 -0.46891 -0.42403 -0.41485 -0.37485 - Alpha occ. eigenvalues -- -0.34771 -0.32181 -0.25988 - Alpha virt. eigenvalues -- 0.01451 0.05328 0.07748 0.08679 0.11744 - Alpha virt. eigenvalues -- 0.12702 0.14000 0.23339 0.24494 0.29518 - Alpha virt. eigenvalues -- 0.30987 0.32302 0.33614 0.38067 0.42400 - Alpha virt. eigenvalues -- 0.43781 0.47031 0.51817 0.55206 0.57630 - Alpha virt. eigenvalues -- 0.58558 0.59930 0.62191 0.66569 0.69418 - Alpha virt. eigenvalues -- 0.79161 0.84469 0.87286 0.96463 1.05909 - Alpha virt. eigenvalues -- 1.11415 1.19537 1.25308 1.25308 1.25309 - Alpha virt. eigenvalues -- 1.37055 1.38141 1.40798 1.45572 1.47999 - Alpha virt. eigenvalues -- 1.50774 1.52211 1.57165 1.58930 1.61421 - Alpha virt. eigenvalues -- 1.72208 1.73766 1.75055 1.83317 1.87100 - Alpha virt. eigenvalues -- 2.00717 2.01088 2.05116 2.11343 2.11890 - Alpha virt. eigenvalues -- 2.14444 2.17779 2.26056 2.33119 2.33546 - Alpha virt. eigenvalues -- 2.37420 2.43778 2.45748 2.48289 2.53691 - Alpha virt. eigenvalues -- 2.55719 2.61089 2.67012 2.68676 2.79414 - Alpha virt. eigenvalues -- 2.84601 2.88946 3.06116 3.14904 3.46306 - Alpha virt. eigenvalues -- 3.71595 3.77787 3.83214 3.96457 4.29830 - Alpha virt. eigenvalues -- 23.70771 23.91980 24.28092 - Beta occ. eigenvalues -- -10.17342 -10.16663 -10.15773 -0.78779 -0.68725 - Beta occ. eigenvalues -- -0.55532 -0.46891 -0.42403 -0.41485 -0.37485 - Beta occ. eigenvalues -- -0.34771 -0.25988 - Beta virt. eigenvalues -- -0.03115 0.01451 0.05327 0.07748 0.08679 - Beta virt. eigenvalues -- 0.11742 0.12702 0.14000 0.23339 0.29518 - Beta virt. eigenvalues -- 0.30986 0.32302 0.33614 0.38067 0.40169 - Beta virt. eigenvalues -- 0.42400 0.43781 0.47031 0.51817 0.55205 - Beta virt. eigenvalues -- 0.57630 0.58556 0.59930 0.62191 0.66569 - Beta virt. eigenvalues -- 0.69418 0.79161 0.84469 0.87286 0.96463 - Beta virt. eigenvalues -- 1.05909 1.11415 1.19537 1.37055 1.38141 - Beta virt. eigenvalues -- 1.40798 1.45572 1.47999 1.50774 1.52087 - Beta virt. eigenvalues -- 1.52121 1.52121 1.52211 1.57165 1.58930 - Beta virt. eigenvalues -- 1.61421 1.72208 1.73766 1.75055 1.83317 - Beta virt. eigenvalues -- 1.87100 2.00717 2.01088 2.05116 2.11343 - Beta virt. eigenvalues -- 2.11890 2.17779 2.26056 2.33119 2.33546 - Beta virt. eigenvalues -- 2.37420 2.43778 2.45748 2.46405 2.48289 - Beta virt. eigenvalues -- 2.53691 2.55719 2.61089 2.67012 2.68676 - Beta virt. eigenvalues -- 2.79414 2.84601 2.88946 3.06116 3.14904 - Beta virt. eigenvalues -- 3.46306 3.71595 3.77786 3.83214 3.96457 - Beta virt. eigenvalues -- 4.29830 23.70771 23.91980 24.28092 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 C 4.820370 0.370069 -0.065122 0.398419 0.407518 0.398419 - 2 C 0.370069 4.899777 0.658175 -0.035243 -0.038913 -0.035242 - 3 C -0.065122 0.658175 4.836562 0.000717 -0.005138 0.000713 - 4 H 0.398419 -0.035243 0.000717 0.584369 -0.027886 -0.033131 - 5 H 0.407518 -0.038913 -0.005138 -0.027886 0.572925 -0.027884 - 6 H 0.398419 -0.035242 0.000713 -0.033131 -0.027884 0.584358 - 7 H -0.047669 0.409261 -0.038790 -0.002738 0.007102 -0.002735 - 8 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 - 9 H -0.012335 -0.040327 0.409751 0.000212 0.005521 0.000212 - 10 H 0.007628 -0.033433 0.408592 -0.000413 0.000001 -0.000413 - 7 8 9 10 - 1 C -0.047669 -0.000000 -0.012335 0.007628 - 2 C 0.409261 -0.000000 -0.040327 -0.033433 - 3 C -0.038790 -0.000000 0.409751 0.408592 - 4 H -0.002738 -0.000000 0.000212 -0.000413 - 5 H 0.007102 -0.000000 0.005521 0.000001 - 6 H -0.002735 0.000000 0.000212 -0.000413 - 7 H 0.581351 -0.000000 0.008636 -0.012398 - 8 H -0.000000 1.000000 -0.000000 0.000000 - 9 H 0.008636 -0.000000 0.574654 -0.042900 - 10 H -0.012398 0.000000 -0.042900 0.569165 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 C 0.000008 -0.000001 -0.000000 -0.000001 -0.000000 0.000001 - 2 C -0.000001 -0.000001 0.000000 -0.000000 -0.000000 0.000002 - 3 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 - 4 H -0.000001 -0.000000 0.000000 -0.000001 -0.000000 0.000002 - 5 H -0.000000 -0.000000 0.000000 -0.000000 -0.000001 0.000001 - 6 H 0.000001 0.000002 -0.000000 0.000002 0.000001 -0.000013 - 7 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 - 8 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 - 9 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 - 10 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 - 7 8 9 10 - 1 C -0.000000 -0.000000 -0.000000 0.000000 - 2 C -0.000000 -0.000000 0.000000 -0.000000 - 3 C 0.000000 0.000000 -0.000000 0.000000 - 4 H -0.000000 -0.000000 0.000000 -0.000000 - 5 H -0.000000 -0.000000 0.000000 -0.000000 - 6 H 0.000000 0.000000 -0.000000 0.000000 - 7 H -0.000000 -0.000000 0.000000 -0.000000 - 8 H -0.000000 1.000000 -0.000000 0.000000 - 9 H 0.000000 -0.000000 0.000000 -0.000000 - 10 H -0.000000 0.000000 -0.000000 0.000000 - Mulliken charges and spin densities: - 1 2 - 1 C -0.277297 0.000007 - 2 C -0.154123 -0.000001 - 3 C -0.205460 0.000001 - 4 H 0.115694 -0.000000 - 5 H 0.106753 -0.000000 - 6 H 0.115703 -0.000006 - 7 H 0.097980 -0.000000 - 8 H 0.000000 1.000000 - 9 H 0.096578 -0.000000 - 10 H 0.104172 0.000000 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 C 0.060853 1.000000 - 2 C -0.056144 -0.000001 - 3 C -0.004710 0.000001 - Electronic spatial extent (au): = 425.0394 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -0.2566 Y= -0.2730 Z= -0.0668 Tot= 0.3806 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -22.0364 YY= -21.8220 ZZ= -20.6131 - XY= 1.1139 XZ= -0.3740 YZ= 0.5586 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= -0.5459 YY= -0.3315 ZZ= 0.8774 - XY= 1.1139 XZ= -0.3740 YZ= 0.5586 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 10.4929 YYY= -5.4051 ZZZ= 0.4366 XYY= 5.1814 - XXY= 1.1456 XXZ= -1.3163 XZZ= 4.6510 YZZ= -0.7982 - YYZ= 0.2768 XYZ= -0.0828 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -597.7013 YYYY= -144.0061 ZZZZ= -53.5858 XXXY= 29.6576 - XXXZ= -3.9326 YYYX= 26.0361 YYYZ= 1.1106 ZZZX= -3.6352 - ZZZY= 2.4539 XXYY= -121.8898 XXZZ= -108.5787 YYZZ= -34.1646 - XXYZ= -0.4644 YYXZ= -1.1738 ZZXY= 9.0650 - N-N= 7.229638765171D+01 E-N=-4.184138786883D+02 KE= 1.178487983583D+02 - Isotropic Fermi Contact Couplings - Atom a.u. MegaHertz Gauss 10(-4) cm-1 - 1 C(13) -0.00000 -0.00000 -0.00000 -0.00000 - 2 C(13) -0.00000 -0.00002 -0.00001 -0.00001 - 3 C(13) 0.00000 0.00006 0.00002 0.00002 - 4 H(1) -0.00000 -0.00008 -0.00003 -0.00003 - 5 H(1) -0.00000 -0.00009 -0.00003 -0.00003 - 6 H(1) -0.00000 -0.00065 -0.00023 -0.00022 - 7 H(1) 0.00000 0.00001 0.00001 0.00000 - 8 H(1) 0.29705 1327.75551 473.77617 442.89157 - 9 H(1) -0.00000 -0.00002 -0.00001 -0.00001 - 10 H(1) -0.00000 -0.00000 -0.00000 -0.00000 - -------------------------------------------------------- - Center ---- Spin Dipole Couplings ---- - 3XX-RR 3YY-RR 3ZZ-RR - -------------------------------------------------------- - 1 Atom 0.000538 -0.000190 -0.000348 - 2 Atom 0.000475 -0.000212 -0.000263 - 3 Atom 0.000424 -0.000206 -0.000217 - 4 Atom 0.000345 -0.000075 -0.000270 - 5 Atom 0.000537 -0.000218 -0.000319 - 6 Atom 0.000766 -0.000240 -0.000526 - 7 Atom 0.000404 -0.000184 -0.000220 - 8 Atom 0.000000 0.000000 -0.000000 - 9 Atom 0.000419 -0.000215 -0.000205 - 10 Atom 0.000345 -0.000171 -0.000174 - -------------------------------------------------------- - XY XZ YZ - -------------------------------------------------------- - 1 Atom -0.000380 0.000054 -0.000023 - 2 Atom -0.000196 -0.000022 0.000006 - 3 Atom -0.000088 0.000028 -0.000004 - 4 Atom -0.000347 0.000028 -0.000016 - 5 Atom -0.000358 0.000194 -0.000077 - 6 Atom -0.000609 -0.000021 0.000010 - 7 Atom -0.000181 -0.000102 0.000029 - 8 Atom -0.000000 0.000000 -0.000000 - 9 Atom -0.000073 0.000108 -0.000012 - 10 Atom -0.000034 -0.000008 0.000000 - -------------------------------------------------------- - - - --------------------------------------------------------------------------------- - Anisotropic Spin Dipole Couplings in Principal Axis System - --------------------------------------------------------------------------------- - - Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes - - Baa -0.0004 -0.047 -0.017 -0.016 0.3851 0.8529 -0.3524 - 1 C(13) Bbb -0.0004 -0.047 -0.017 -0.016 0.0910 0.3449 0.9342 - Bcc 0.0007 0.094 0.034 0.031 0.9184 -0.3918 0.0552 - - Baa -0.0003 -0.035 -0.013 -0.012 -0.1587 -0.6787 0.7171 - 2 C(13) Bbb -0.0003 -0.035 -0.013 -0.012 0.2035 0.6882 0.6964 - Bcc 0.0005 0.071 0.025 0.024 0.9661 -0.2564 -0.0289 - - Baa -0.0002 -0.029 -0.010 -0.010 -0.0065 0.2610 0.9653 - 3 C(13) Bbb -0.0002 -0.029 -0.010 -0.010 0.1430 0.9557 -0.2574 - Bcc 0.0004 0.059 0.021 0.020 0.9897 -0.1364 0.0436 - - Baa -0.0003 -0.145 -0.052 -0.048 -0.2496 -0.3699 0.8949 - 4 H(1) Bbb -0.0003 -0.144 -0.052 -0.048 0.4245 0.7889 0.4444 - Bcc 0.0005 0.289 0.103 0.096 0.8704 -0.4908 0.0399 - - Baa -0.0004 -0.193 -0.069 -0.064 0.4006 0.8920 -0.2096 - 5 H(1) Bbb -0.0004 -0.192 -0.069 -0.064 -0.0992 0.2696 0.9578 - Bcc 0.0007 0.385 0.137 0.128 0.9109 -0.3629 0.1965 - - Baa -0.0005 -0.281 -0.100 -0.094 0.3263 0.7140 -0.6195 - 6 H(1) Bbb -0.0005 -0.281 -0.100 -0.094 0.2744 0.5556 0.7849 - Bcc 0.0011 0.562 0.200 0.187 0.9046 -0.4261 -0.0146 - - Baa -0.0002 -0.126 -0.045 -0.042 0.2643 0.4574 0.8491 - 7 H(1) Bbb -0.0002 -0.126 -0.045 -0.042 0.1595 0.8475 -0.5063 - Bcc 0.0005 0.252 0.090 0.084 0.9511 -0.2693 -0.1510 - - Baa -0.0000 -0.000 -0.000 -0.000 -0.1409 0.0161 0.9899 - 8 H(1) Bbb 0.0000 0.000 0.000 0.000 0.8650 0.4884 0.1152 - Bcc 0.0000 0.000 0.000 0.000 -0.4817 0.8724 -0.0827 - - Baa -0.0002 -0.119 -0.042 -0.040 0.1729 0.8836 -0.4351 - 9 H(1) Bbb -0.0002 -0.119 -0.042 -0.040 -0.0970 0.4549 0.8853 - Bcc 0.0004 0.238 0.085 0.079 0.9802 -0.1109 0.1643 - - Baa -0.0002 -0.093 -0.033 -0.031 0.0474 0.5226 0.8512 - 10 H(1) Bbb -0.0002 -0.093 -0.033 -0.031 0.0487 0.8500 -0.5246 - Bcc 0.0003 0.185 0.066 0.062 0.9977 -0.0663 -0.0148 - - - --------------------------------------------------------------------------------- - - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Sat Jun 26 11:11:42 2021, MaxMem= 3355443200 cpu: 2.4 - (Enter /Local/ce_dana/g09/l9999.exe) - - Test job not archived. - 1\1\GINC-TECH-WN036\FTS\UB3LYP\6-311G(2d,d,p)\C3H7(2)\ALONGD\26-Jun-20 - 21\0\\#P opt=(ts, calcfc, noeigentest, maxcycles=100, tight, maxstep=5 - ) guess=read cbs-qb3 scf=(tight, direct) integral=(grid=ultrafine, Acc - 2E=12) IOp(2/9=2000) scf=xqc\\TS0\\0,2\C,0.3076146098,-0.7224858573,-0 - .2797364925\C,-0.2444993834,-0.8217561235,1.1118864547\C,-1.5341125792 - ,-0.7781607597,1.4316205904\H,0.8884277117,-1.6151627956,-0.5374321582 - \H,-0.4878241171,-0.6076174793,-1.0198313352\H,0.9879602146,0.13132394 - 7,-0.3733532353\H,0.4892721571,-0.9384616437,1.9078569004\H,1.96732040 - 27,6.2475349279,-2.5149627187\H,-2.3044572301,-0.6630161356,0.67457485 - 62\H,-1.868405786,-0.8557190802,2.4600431382\\Version=ES64L-G09RevD.01 - \State=2-A\HF=-118.4462065\S2=0.75\S2-1=0.\S2A=0.75\RMSD=4.626e-09\RMS - F=1.330e-07\Dipole=0.1269504,0.0002617,-0.0794125\Quadrupole=0.7233591 - ,-1.2533742,0.5300152,-0.1928648,0.1334663,-0.1362895\PG=C01 [X(C3H7)] - \\@ - - - Mondays are the potholes in the road of life. - -- Tom Wilson - Leave Link 9999 at Sat Jun 26 11:11:42 2021, MaxMem= 3355443200 cpu: 0.1 - Job cpu time: 0 days 1 hours 36 minutes 1.5 seconds. - File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 4 Scr= 1 - Normal termination of Gaussian 09 at Sat Jun 26 11:11:42 2021. - (Enter /Local/ce_dana/g09/l1.exe) - Link1: Proceeding to internal job step number 2. - -------------------------------------------------------------- - #P Geom=AllCheck Guess=TCheck SCRF=Check Test B3LYP/CBSB7 Freq - -------------------------------------------------------------- - 1/5=1,6=100,7=10,8=5,10=4,11=1,29=7,30=1,38=1,40=1/1,3; - 2/12=2,40=1/2; - 3/5=4,6=6,7=700,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=-2,140=1/1,2,3; - 4/5=101/1; - 5/5=2,8=3,13=1,32=2,87=12,98=1/2,8; - 8/6=4,10=90,11=11,87=12/1; - 11/6=1,8=1,9=11,15=111,16=1,87=12/1,2,10; - 10/6=1,87=12/2; - 6/7=2,8=2,9=2,10=2,18=1,28=1/1; - 7/8=1,10=1,25=1,87=12/1,2,3,16; - 1/5=1,6=100,7=10,8=5,10=4,11=1,30=1/3; - 99//99; - Leave Link 1 at Sat Jun 26 11:11:42 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l101.exe) - Structure from the checkpoint file: "check.chk" - --- - TS0 - --- - Charge = 0 Multiplicity = 2 - Redundant internal coordinates found in file. - C,0,0.3076146098,-0.7224858573,-0.2797364925 - C,0,-0.2444993834,-0.8217561235,1.1118864547 - C,0,-1.5341125792,-0.7781607597,1.4316205904 - H,0,0.8884277117,-1.6151627956,-0.5374321582 - H,0,-0.4878241171,-0.6076174793,-1.0198313352 - H,0,0.9879602146,0.131323947,-0.3733532353 - H,0,0.4892721571,-0.9384616437,1.9078569004 - H,0,1.9673204027,6.2475349279,-2.5149627187 - H,0,-2.3044572301,-0.6630161356,0.6745748562 - H,0,-1.868405786,-0.8557190802,2.4600431382 - Recover connectivity data from disk. - NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 12 12 12 1 1 1 1 1 1 1 - AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 0 1 1 1 1 1 1 1 - AtZEff= -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Sat Jun 26 11:11:43 2021, MaxMem= 3355443200 cpu: 0.8 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Initialization pass. - ---------------------------- - ! Initial Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.5004 calculate D2E/DX2 analytically ! - ! R2 R(1,4) 1.0957 calculate D2E/DX2 analytically ! - ! R3 R(1,5) 1.0925 calculate D2E/DX2 analytically ! - ! R4 R(1,6) 1.0957 calculate D2E/DX2 analytically ! - ! R5 R(2,3) 1.3294 calculate D2E/DX2 analytically ! - ! R6 R(2,7) 1.0889 calculate D2E/DX2 analytically ! - ! R7 R(3,9) 1.0862 calculate D2E/DX2 analytically ! - ! R8 R(3,10) 1.0842 calculate D2E/DX2 analytically ! - ! R9 R(6,8) 6.5539 calculate D2E/DX2 analytically ! - ! A1 A(2,1,4) 111.0557 calculate D2E/DX2 analytically ! - ! A2 A(2,1,5) 111.5511 calculate D2E/DX2 analytically ! - ! A3 A(2,1,6) 111.0554 calculate D2E/DX2 analytically ! - ! A4 A(4,1,5) 108.1957 calculate D2E/DX2 analytically ! - ! A5 A(4,1,6) 106.5947 calculate D2E/DX2 analytically ! - ! A6 A(5,1,6) 108.1952 calculate D2E/DX2 analytically ! - ! A7 A(1,2,3) 125.3007 calculate D2E/DX2 analytically ! - ! A8 A(1,2,7) 115.9204 calculate D2E/DX2 analytically ! - ! A9 A(3,2,7) 118.7789 calculate D2E/DX2 analytically ! - ! A10 A(2,3,9) 121.5908 calculate D2E/DX2 analytically ! - ! A11 A(2,3,10) 121.6629 calculate D2E/DX2 analytically ! - ! A12 A(9,3,10) 116.7462 calculate D2E/DX2 analytically ! - ! A13 A(1,6,8) 147.9816 calculate D2E/DX2 analytically ! - ! D1 D(4,1,2,3) -120.7906 calculate D2E/DX2 analytically ! - ! D2 D(4,1,2,7) 59.2102 calculate D2E/DX2 analytically ! - ! D3 D(5,1,2,3) -0.0067 calculate D2E/DX2 analytically ! - ! D4 D(5,1,2,7) 179.994 calculate D2E/DX2 analytically ! - ! D5 D(6,1,2,3) 120.7762 calculate D2E/DX2 analytically ! - ! D6 D(6,1,2,7) -59.2231 calculate D2E/DX2 analytically ! - ! D7 D(2,1,6,8) -103.4614 calculate D2E/DX2 analytically ! - ! D8 D(4,1,6,8) 135.4449 calculate D2E/DX2 analytically ! - ! D9 D(5,1,6,8) 19.2811 calculate D2E/DX2 analytically ! - ! D10 D(1,2,3,9) 0.0003 calculate D2E/DX2 analytically ! - ! D11 D(1,2,3,10) -179.9992 calculate D2E/DX2 analytically ! - ! D12 D(7,2,3,9) 179.9995 calculate D2E/DX2 analytically ! - ! D13 D(7,2,3,10) 0.0 calculate D2E/DX2 analytically ! - -------------------------------------------------------------------------------- - Trust Radius=5.00D-02 FncErr=1.00D-07 GrdErr=1.00D-07 - Number of steps in this run= 2 maximum allowed number of steps= 2. - Search for a saddle point of order 1. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:11:43 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.307615 -0.722486 -0.279736 - 2 6 0 -0.244499 -0.821756 1.111886 - 3 6 0 -1.534113 -0.778161 1.431621 - 4 1 0 0.888428 -1.615163 -0.537432 - 5 1 0 -0.487824 -0.607617 -1.019831 - 6 1 0 0.987960 0.131324 -0.373353 - 7 1 0 0.489272 -0.938462 1.907857 - 8 1 0 1.967320 6.247535 -2.514963 - 9 1 0 -2.304457 -0.663016 0.674575 - 10 1 0 -1.868406 -0.855719 2.460043 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500433 0.000000 - 3 C 2.514717 1.329373 0.000000 - 4 H 1.095729 2.152503 3.232096 0.000000 - 5 H 1.092547 2.156220 2.670847 1.772548 0.000000 - 6 H 1.095731 2.152500 3.232019 1.756999 1.772543 - 7 H 2.205722 1.088857 2.084846 2.568402 3.104116 - 8 H 7.505468 8.247488 8.786123 8.179037 7.433456 - 9 H 2.781576 2.111840 1.086189 3.545428 2.484801 - 10 H 3.501315 2.110865 1.084168 4.142674 3.751944 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568472 0.000000 - 8 H 6.553905 8.566476 0.000000 - 9 H 3.545299 3.066232 8.727941 0.000000 - 10 H 4.142610 2.422891 9.482600 1.848018 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.38D-15 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.600797 -0.907129 0.204213 - 2 6 0 0.474876 -0.079846 -0.435967 - 3 6 0 1.203702 0.844185 0.182265 - 4 1 0 -0.373752 -1.976276 0.126756 - 5 1 0 -0.721622 -0.659741 1.261501 - 6 1 0 -1.564196 -0.754824 -0.295077 - 7 1 0 0.655329 -0.269160 -1.492946 - 8 1 0 -7.492613 2.037728 -0.199188 - 9 1 0 1.062083 1.069983 1.235245 - 10 1 0 1.968084 1.409029 -0.339360 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.2153494 5.1097902 4.2289583 - Leave Link 202 at Sat Jun 26 11:11:43 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.2963876517 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:11:43 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.42D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 98 98 98 98 98 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:11:43 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:11:43 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Leave Link 401 at Sat Jun 26 11:11:44 2021, MaxMem= 3355443200 cpu: 0.3 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -118.446206542089 - DIIS: error= 9.69D-09 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.446206542089 IErMin= 1 ErrMin= 9.69D-09 - ErrMax= 9.69D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-14 BMatP= 3.30D-14 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.274 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=1.63D-09 MaxDP=2.36D-08 OVMax= 4.38D-08 - - SCF Done: E(UB3LYP) = -118.446206542 A.U. after 1 cycles - NFock= 1 Conv=0.16D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.178487982212D+02 PE=-4.184138785512D+02 EE= 1.098224861362D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:11:44 2021, MaxMem= 3355443200 cpu: 7.3 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:11:44 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l801.exe) - DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 - Range of M.O.s used for correlation: 1 96 - NBasis= 96 NAE= 13 NBE= 12 NFC= 0 NFV= 0 - NROrb= 96 NOA= 13 NOB= 12 NVA= 83 NVB= 84 - Leave Link 801 at Sat Jun 26 11:11:45 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l1101.exe) - Using compressed storage, NAtomX= 10. - Will process 11 centers per pass. - Leave Link 1101 at Sat Jun 26 11:11:45 2021, MaxMem= 3355443200 cpu: 3.6 - (Enter /Local/ce_dana/g09/l1102.exe) - Symmetrizing basis deriv contribution to polar: - IMax=3 JMax=2 DiffMx= 0.00D+00 - Leave Link 1102 at Sat Jun 26 11:11:45 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l1110.exe) - Forming Gx(P) for the SCF density, NAtomX= 10. - Integral derivatives from FoFJK, PRISM(SPDF). - Do as many integral derivatives as possible in FoFJK. - G2DrvN: MDV= 3355443016. - G2DrvN: will do 11 centers at a time, making 1 passes. - Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-12. - FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 3107 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - End of G2Drv F.D. properties file 721 does not exist. - End of G2Drv F.D. properties file 722 does not exist. - End of G2Drv F.D. properties file 788 does not exist. - Leave Link 1110 at Sat Jun 26 11:11:56 2021, MaxMem= 3355443200 cpu: 105.3 - (Enter /Local/ce_dana/g09/l1002.exe) - Minotr: UHF open shell wavefunction. - IDoAtm=1111111111 - Direct CPHF calculation. - Differentiating once with respect to electric field. - with respect to dipole field. - Differentiating once with respect to nuclear coordinates. - Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. - Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. - NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. - MDV= 3355442904 using IRadAn= 1. - Generate precomputed XC quadrature information. - Keep R1 and R2 ints in memory in canonical form, NReq=22605759. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Solving linear equations simultaneously, MaxMat= 0. - There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. - 30 vectors produced by pass 0 Test12= 6.32D-15 3.03D-09 XBig12= 4.98D+01 3.25D+00. - AX will form 30 AO Fock derivatives at one time. - 30 vectors produced by pass 1 Test12= 6.32D-15 3.03D-09 XBig12= 4.47D+00 4.65D-01. - 28 vectors produced by pass 2 Test12= 6.32D-15 3.03D-09 XBig12= 4.75D-02 4.08D-02. - 28 vectors produced by pass 3 Test12= 6.32D-15 3.03D-09 XBig12= 8.41D-05 1.47D-03. - 27 vectors produced by pass 4 Test12= 6.32D-15 3.03D-09 XBig12= 7.45D-08 4.49D-05. - 13 vectors produced by pass 5 Test12= 6.32D-15 3.03D-09 XBig12= 4.53D-11 1.30D-06. - 3 vectors produced by pass 6 Test12= 6.32D-15 3.03D-09 XBig12= 5.34D-13 2.16D-07. - 2 vectors produced by pass 7 Test12= 6.32D-15 3.03D-09 XBig12= 6.10D-15 1.15D-08. - InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 - Solved reduced A of dimension 161 with 33 vectors. - FullF1: Do perturbations 1 to 3. - Isotropic polarizability for W= 0.000000 35.30 Bohr**3. - End of Minotr F.D. properties file 721 does not exist. - End of Minotr F.D. properties file 722 does not exist. - End of Minotr F.D. properties file 788 does not exist. - Leave Link 1002 at Sat Jun 26 11:12:08 2021, MaxMem= 3355443200 cpu: 125.7 - (Enter /Local/ce_dana/g09/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -10.17342 -10.16663 -10.15773 -0.78779 -0.68725 - Alpha occ. eigenvalues -- -0.55532 -0.46891 -0.42403 -0.41485 -0.37485 - Alpha occ. eigenvalues -- -0.34771 -0.32181 -0.25988 - Alpha virt. eigenvalues -- 0.01451 0.05328 0.07748 0.08679 0.11744 - Alpha virt. eigenvalues -- 0.12702 0.14000 0.23339 0.24494 0.29518 - Alpha virt. eigenvalues -- 0.30987 0.32302 0.33614 0.38067 0.42400 - Alpha virt. eigenvalues -- 0.43781 0.47031 0.51817 0.55206 0.57630 - Alpha virt. eigenvalues -- 0.58558 0.59930 0.62191 0.66569 0.69418 - Alpha virt. eigenvalues -- 0.79161 0.84469 0.87286 0.96463 1.05909 - Alpha virt. eigenvalues -- 1.11415 1.19537 1.25308 1.25308 1.25309 - Alpha virt. eigenvalues -- 1.37055 1.38141 1.40798 1.45572 1.47999 - Alpha virt. eigenvalues -- 1.50774 1.52211 1.57165 1.58930 1.61421 - Alpha virt. eigenvalues -- 1.72208 1.73766 1.75055 1.83317 1.87100 - Alpha virt. eigenvalues -- 2.00717 2.01088 2.05116 2.11343 2.11890 - Alpha virt. eigenvalues -- 2.14444 2.17779 2.26056 2.33119 2.33546 - Alpha virt. eigenvalues -- 2.37420 2.43778 2.45748 2.48289 2.53691 - Alpha virt. eigenvalues -- 2.55719 2.61089 2.67012 2.68676 2.79414 - Alpha virt. eigenvalues -- 2.84601 2.88946 3.06116 3.14905 3.46306 - Alpha virt. eigenvalues -- 3.71595 3.77787 3.83214 3.96457 4.29830 - Alpha virt. eigenvalues -- 23.70771 23.91980 24.28092 - Beta occ. eigenvalues -- -10.17342 -10.16663 -10.15773 -0.78779 -0.68725 - Beta occ. eigenvalues -- -0.55532 -0.46891 -0.42403 -0.41485 -0.37485 - Beta occ. eigenvalues -- -0.34771 -0.25988 - Beta virt. eigenvalues -- -0.03115 0.01451 0.05327 0.07748 0.08679 - Beta virt. eigenvalues -- 0.11742 0.12702 0.14000 0.23339 0.29518 - Beta virt. eigenvalues -- 0.30986 0.32302 0.33614 0.38067 0.40169 - Beta virt. eigenvalues -- 0.42400 0.43781 0.47031 0.51817 0.55205 - Beta virt. eigenvalues -- 0.57630 0.58556 0.59930 0.62191 0.66569 - Beta virt. eigenvalues -- 0.69418 0.79161 0.84469 0.87286 0.96463 - Beta virt. eigenvalues -- 1.05909 1.11415 1.19537 1.37055 1.38141 - Beta virt. eigenvalues -- 1.40798 1.45572 1.47999 1.50774 1.52087 - Beta virt. eigenvalues -- 1.52121 1.52121 1.52211 1.57165 1.58930 - Beta virt. eigenvalues -- 1.61421 1.72208 1.73766 1.75055 1.83317 - Beta virt. eigenvalues -- 1.87100 2.00717 2.01088 2.05116 2.11343 - Beta virt. eigenvalues -- 2.11890 2.17779 2.26056 2.33119 2.33546 - Beta virt. eigenvalues -- 2.37420 2.43778 2.45748 2.46404 2.48289 - Beta virt. eigenvalues -- 2.53691 2.55719 2.61089 2.67012 2.68676 - Beta virt. eigenvalues -- 2.79414 2.84601 2.88946 3.06116 3.14904 - Beta virt. eigenvalues -- 3.46306 3.71595 3.77786 3.83214 3.96457 - Beta virt. eigenvalues -- 4.29830 23.70771 23.91980 24.28092 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 C 4.820370 0.370069 -0.065122 0.398419 0.407518 0.398419 - 2 C 0.370069 4.899777 0.658175 -0.035243 -0.038913 -0.035242 - 3 C -0.065122 0.658175 4.836562 0.000717 -0.005138 0.000713 - 4 H 0.398419 -0.035243 0.000717 0.584369 -0.027886 -0.033131 - 5 H 0.407518 -0.038913 -0.005138 -0.027886 0.572925 -0.027884 - 6 H 0.398419 -0.035242 0.000713 -0.033131 -0.027884 0.584358 - 7 H -0.047669 0.409261 -0.038790 -0.002738 0.007102 -0.002735 - 8 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 - 9 H -0.012335 -0.040327 0.409751 0.000212 0.005521 0.000212 - 10 H 0.007628 -0.033433 0.408592 -0.000413 0.000001 -0.000413 - 7 8 9 10 - 1 C -0.047669 -0.000000 -0.012335 0.007628 - 2 C 0.409261 -0.000000 -0.040327 -0.033433 - 3 C -0.038790 -0.000000 0.409751 0.408592 - 4 H -0.002738 -0.000000 0.000212 -0.000413 - 5 H 0.007102 -0.000000 0.005521 0.000001 - 6 H -0.002735 0.000000 0.000212 -0.000413 - 7 H 0.581351 -0.000000 0.008636 -0.012398 - 8 H -0.000000 1.000000 -0.000000 0.000000 - 9 H 0.008636 -0.000000 0.574654 -0.042900 - 10 H -0.012398 0.000000 -0.042900 0.569165 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 C 0.000008 -0.000001 -0.000000 -0.000001 -0.000000 0.000001 - 2 C -0.000001 -0.000001 0.000000 -0.000000 -0.000000 0.000002 - 3 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 - 4 H -0.000001 -0.000000 0.000000 -0.000001 -0.000000 0.000002 - 5 H -0.000000 -0.000000 0.000000 -0.000000 -0.000001 0.000001 - 6 H 0.000001 0.000002 -0.000000 0.000002 0.000001 -0.000013 - 7 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 - 8 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 - 9 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 - 10 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 - 7 8 9 10 - 1 C -0.000000 -0.000000 -0.000000 0.000000 - 2 C -0.000000 -0.000000 0.000000 -0.000000 - 3 C 0.000000 0.000000 -0.000000 0.000000 - 4 H -0.000000 -0.000000 0.000000 -0.000000 - 5 H -0.000000 -0.000000 0.000000 -0.000000 - 6 H 0.000000 0.000000 -0.000000 0.000000 - 7 H -0.000000 -0.000000 0.000000 -0.000000 - 8 H -0.000000 1.000000 -0.000000 0.000000 - 9 H 0.000000 -0.000000 0.000000 -0.000000 - 10 H -0.000000 0.000000 -0.000000 0.000000 - Mulliken charges and spin densities: - 1 2 - 1 C -0.277297 0.000007 - 2 C -0.154123 -0.000001 - 3 C -0.205460 0.000001 - 4 H 0.115694 -0.000000 - 5 H 0.106753 -0.000000 - 6 H 0.115703 -0.000006 - 7 H 0.097980 -0.000000 - 8 H 0.000000 1.000000 - 9 H 0.096578 -0.000000 - 10 H 0.104172 0.000000 - Sum of Mulliken charges = 0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 C 0.060853 1.000000 - 2 C -0.056143 -0.000001 - 3 C -0.004710 0.000001 - APT charges: - 1 - 1 C 0.053410 - 2 C 0.075053 - 3 C -0.125913 - 4 H -0.017450 - 5 H -0.015399 - 6 H -0.017475 - 7 H -0.001473 - 8 H -0.000004 - 9 H 0.022974 - 10 H 0.026278 - Sum of APT charges = -0.00000 - APT charges with hydrogens summed into heavy atoms: - 1 - 1 C 0.003082 - 2 C 0.073580 - 3 C -0.076662 - Electronic spatial extent (au): = 425.0394 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -0.2566 Y= -0.2730 Z= -0.0668 Tot= 0.3806 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -22.0364 YY= -21.8220 ZZ= -20.6131 - XY= 1.1139 XZ= -0.3740 YZ= 0.5586 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= -0.5459 YY= -0.3315 ZZ= 0.8774 - XY= 1.1139 XZ= -0.3740 YZ= 0.5586 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 10.4929 YYY= -5.4051 ZZZ= 0.4366 XYY= 5.1814 - XXY= 1.1456 XXZ= -1.3163 XZZ= 4.6510 YZZ= -0.7982 - YYZ= 0.2768 XYZ= -0.0828 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -597.7013 YYYY= -144.0061 ZZZZ= -53.5858 XXXY= 29.6576 - XXXZ= -3.9326 YYYX= 26.0361 YYYZ= 1.1106 ZZZX= -3.6352 - ZZZY= 2.4539 XXYY= -121.8898 XXZZ= -108.5787 YYZZ= -34.1646 - XXYZ= -0.4644 YYXZ= -1.1738 ZZXY= 9.0650 - N-N= 7.229638765171D+01 E-N=-4.184138782129D+02 KE= 1.178487982212D+02 - Exact polarizability: 35.333 11.643 36.573 0.920 4.456 33.983 - Approx polarizability: 46.885 15.838 50.909 4.446 9.432 46.967 - Isotropic Fermi Contact Couplings - Atom a.u. MegaHertz Gauss 10(-4) cm-1 - 1 C(13) -0.00000 -0.00000 -0.00000 -0.00000 - 2 C(13) -0.00000 -0.00002 -0.00001 -0.00001 - 3 C(13) 0.00000 0.00006 0.00002 0.00002 - 4 H(1) -0.00000 -0.00008 -0.00003 -0.00003 - 5 H(1) -0.00000 -0.00009 -0.00003 -0.00003 - 6 H(1) -0.00000 -0.00065 -0.00023 -0.00022 - 7 H(1) 0.00000 0.00001 0.00001 0.00000 - 8 H(1) 0.29705 1327.75551 473.77617 442.89157 - 9 H(1) -0.00000 -0.00002 -0.00001 -0.00001 - 10 H(1) -0.00000 -0.00000 -0.00000 -0.00000 - -------------------------------------------------------- - Center ---- Spin Dipole Couplings ---- - 3XX-RR 3YY-RR 3ZZ-RR - -------------------------------------------------------- - 1 Atom 0.000538 -0.000190 -0.000348 - 2 Atom 0.000475 -0.000212 -0.000263 - 3 Atom 0.000424 -0.000206 -0.000217 - 4 Atom 0.000345 -0.000075 -0.000270 - 5 Atom 0.000537 -0.000218 -0.000319 - 6 Atom 0.000766 -0.000240 -0.000526 - 7 Atom 0.000404 -0.000184 -0.000220 - 8 Atom 0.000000 0.000000 -0.000000 - 9 Atom 0.000419 -0.000215 -0.000205 - 10 Atom 0.000345 -0.000171 -0.000174 - -------------------------------------------------------- - XY XZ YZ - -------------------------------------------------------- - 1 Atom -0.000380 0.000054 -0.000023 - 2 Atom -0.000196 -0.000022 0.000006 - 3 Atom -0.000088 0.000028 -0.000004 - 4 Atom -0.000347 0.000028 -0.000016 - 5 Atom -0.000358 0.000194 -0.000077 - 6 Atom -0.000609 -0.000021 0.000010 - 7 Atom -0.000181 -0.000102 0.000029 - 8 Atom -0.000000 0.000000 -0.000000 - 9 Atom -0.000073 0.000108 -0.000012 - 10 Atom -0.000034 -0.000008 0.000000 - -------------------------------------------------------- - - - --------------------------------------------------------------------------------- - Anisotropic Spin Dipole Couplings in Principal Axis System - --------------------------------------------------------------------------------- - - Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes - - Baa -0.0004 -0.047 -0.017 -0.016 0.3851 0.8530 -0.3524 - 1 C(13) Bbb -0.0004 -0.047 -0.017 -0.016 0.0910 0.3449 0.9342 - Bcc 0.0007 0.094 0.034 0.031 0.9184 -0.3918 0.0552 - - Baa -0.0003 -0.035 -0.013 -0.012 -0.1585 -0.6779 0.7178 - 2 C(13) Bbb -0.0003 -0.035 -0.013 -0.012 0.2036 0.6889 0.6956 - Bcc 0.0005 0.071 0.025 0.024 0.9661 -0.2564 -0.0289 - - Baa -0.0002 -0.029 -0.010 -0.010 -0.0065 0.2609 0.9654 - 3 C(13) Bbb -0.0002 -0.029 -0.010 -0.010 0.1430 0.9557 -0.2573 - Bcc 0.0004 0.059 0.021 0.020 0.9897 -0.1364 0.0436 - - Baa -0.0003 -0.145 -0.052 -0.048 -0.2496 -0.3699 0.8949 - 4 H(1) Bbb -0.0003 -0.144 -0.052 -0.048 0.4245 0.7889 0.4445 - Bcc 0.0005 0.289 0.103 0.096 0.8704 -0.4908 0.0399 - - Baa -0.0004 -0.193 -0.069 -0.064 0.4006 0.8920 -0.2096 - 5 H(1) Bbb -0.0004 -0.192 -0.069 -0.064 -0.0992 0.2696 0.9578 - Bcc 0.0007 0.385 0.137 0.128 0.9109 -0.3629 0.1965 - - Baa -0.0005 -0.281 -0.100 -0.094 0.3251 0.7115 -0.6230 - 6 H(1) Bbb -0.0005 -0.281 -0.100 -0.094 0.2759 0.5588 0.7821 - Bcc 0.0011 0.562 0.200 0.187 0.9046 -0.4261 -0.0146 - - Baa -0.0002 -0.126 -0.045 -0.042 0.2647 0.4593 0.8479 - 7 H(1) Bbb -0.0002 -0.126 -0.045 -0.042 0.1590 0.8465 -0.5081 - Bcc 0.0005 0.252 0.090 0.084 0.9511 -0.2693 -0.1510 - - Baa -0.0000 -0.000 -0.000 -0.000 -0.1408 0.0160 0.9899 - 8 H(1) Bbb 0.0000 0.000 0.000 0.000 0.8649 0.4886 0.1151 - Bcc 0.0000 0.000 0.000 0.000 -0.4819 0.8723 -0.0827 - - Baa -0.0002 -0.119 -0.042 -0.040 0.1730 0.8832 -0.4358 - 9 H(1) Bbb -0.0002 -0.119 -0.042 -0.040 -0.0968 0.4556 0.8849 - Bcc 0.0004 0.238 0.085 0.079 0.9802 -0.1109 0.1643 - - Baa -0.0002 -0.093 -0.033 -0.031 0.0473 0.5224 0.8514 - 10 H(1) Bbb -0.0002 -0.093 -0.033 -0.031 0.0487 0.8501 -0.5243 - Bcc 0.0003 0.185 0.066 0.062 0.9977 -0.0663 -0.0148 - - - --------------------------------------------------------------------------------- - - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Sat Jun 26 11:12:09 2021, MaxMem= 3355443200 cpu: 2.3 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral second derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:12:09 2021, MaxMem= 3355443200 cpu: 4.5 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:12:09 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral second derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 100127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:12:19 2021, MaxMem= 3355443200 cpu: 99.3 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.00955412D-01-1.07421568D-01-2.62953301D-02 - Polarizability= 3.53334084D+01 1.16426851D+01 3.65732002D+01 - 9.20210162D-01 4.45550391D+00 3.39832709D+01 - Full mass-weighted force constant matrix: - Low frequencies --- -10.8499 -0.0010 -0.0007 -0.0007 0.2483 0.8911 - Low frequencies --- 4.2295 6.5868 7.3698 - ****** 1 imaginary frequencies (negative Signs) ****** - Diagonal vibrational polarizability: - 32.9953194 30.3760761 1.3277488 - Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering - activities (A**4/AMU), depolarization ratios for plane and unpolarized - incident light, reduced masses (AMU), force constants (mDyne/A), - and normal coordinates: - 1 2 3 - A A A - Frequencies -- -9.5157 3.9747 5.3270 - Red. masses -- 1.3533 1.0827 1.4381 - Frc consts -- 0.0001 0.0000 0.0000 - IR Inten -- 0.0300 0.0068 0.0421 - Atom AN X Y Z X Y Z X Y Z - 1 6 0.03 -0.01 0.06 0.01 -0.04 0.01 -0.10 0.12 -0.02 - 2 6 -0.10 0.09 -0.02 -0.03 0.01 -0.00 0.01 -0.01 0.00 - 3 6 0.07 -0.06 -0.01 -0.06 0.03 -0.00 0.09 -0.07 0.01 - 4 1 -0.02 -0.00 -0.21 0.05 -0.03 -0.01 -0.22 0.10 0.01 - 5 1 0.29 -0.22 0.14 0.02 -0.05 0.01 -0.12 0.16 -0.03 - 6 1 -0.09 0.11 0.32 -0.00 -0.07 0.02 -0.07 0.22 -0.06 - 7 1 -0.36 0.29 -0.11 -0.04 0.03 -0.01 0.03 -0.05 0.01 - 8 1 -0.04 -0.13 -0.47 0.98 0.01 -0.02 0.25 -0.82 0.11 - 9 1 0.32 -0.26 0.07 -0.05 0.01 0.00 0.07 -0.03 -0.00 - 10 1 -0.04 0.03 -0.08 -0.09 0.07 -0.01 0.17 -0.16 0.03 - 4 5 6 - A A A - Frequencies -- 204.7692 425.7997 590.7691 - Red. masses -- 1.1606 1.9514 1.1965 - Frc consts -- 0.0287 0.2084 0.2460 - IR Inten -- 0.4667 1.0086 12.9891 - Atom AN X Y Z X Y Z X Y Z - 1 6 0.01 -0.01 0.00 -0.09 -0.11 -0.05 0.00 -0.01 0.00 - 2 6 -0.07 0.07 -0.02 -0.03 0.03 0.19 -0.09 0.09 -0.03 - 3 6 0.05 -0.05 0.02 0.12 0.09 -0.06 0.02 -0.02 0.01 - 4 1 0.35 0.03 0.45 0.01 -0.07 -0.26 0.28 0.06 -0.13 - 5 1 -0.32 0.33 -0.11 -0.36 -0.36 -0.03 0.15 -0.16 0.05 - 6 1 0.09 -0.48 -0.29 0.02 -0.08 -0.26 -0.12 -0.23 0.18 - 7 1 -0.16 0.17 -0.06 -0.06 0.01 0.18 0.24 -0.25 0.09 - 8 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 - 9 1 0.16 -0.16 0.06 0.40 0.37 -0.08 -0.29 0.29 -0.10 - 10 1 0.03 -0.03 0.01 0.04 -0.10 -0.39 0.44 -0.45 0.16 - 7 8 9 - A A A - Frequencies -- 923.8480 940.6744 948.7841 - Red. masses -- 2.4752 1.3261 1.1504 - Frc consts -- 1.2447 0.6914 0.6101 - IR Inten -- 2.7375 45.6532 3.9470 - Atom AN X Y Z X Y Z X Y Z - 1 6 0.20 0.17 -0.07 0.01 -0.01 0.00 -0.02 -0.05 -0.07 - 2 6 -0.11 -0.06 0.11 0.03 -0.03 0.01 0.00 0.00 -0.01 - 3 6 -0.13 -0.12 0.03 -0.11 0.11 -0.04 -0.02 0.00 0.07 - 4 1 0.27 0.20 -0.26 -0.05 -0.02 0.01 -0.14 -0.10 0.29 - 5 1 0.06 0.03 -0.06 -0.02 0.02 -0.01 0.37 0.32 -0.11 - 6 1 0.30 0.18 -0.25 0.03 0.04 -0.02 -0.20 -0.04 0.27 - 7 1 -0.12 -0.07 0.12 0.02 -0.02 0.01 0.29 0.28 -0.01 - 8 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 - 9 1 0.18 0.18 -0.01 0.47 -0.49 0.17 0.31 0.32 0.04 - 10 1 -0.25 -0.39 -0.43 0.47 -0.48 0.17 -0.11 -0.21 -0.30 - 10 11 12 - A A A - Frequencies -- 1029.0561 1070.7568 1189.2272 - Red. masses -- 1.0519 1.5480 1.8093 - Frc consts -- 0.6563 1.0457 1.5076 - IR Inten -- 12.2987 1.7254 0.4374 - Atom AN X Y Z X Y Z X Y Z - 1 6 0.03 -0.03 0.01 -0.10 0.10 -0.04 -0.03 0.02 0.15 - 2 6 0.03 -0.03 0.01 0.11 -0.11 0.04 0.09 0.03 -0.17 - 3 6 -0.01 0.01 -0.00 -0.02 0.02 -0.01 -0.06 -0.04 0.07 - 4 1 -0.19 -0.08 0.08 0.52 0.23 -0.12 -0.01 0.04 -0.22 - 5 1 -0.05 0.05 -0.02 0.21 -0.22 0.08 -0.45 -0.37 0.19 - 6 1 0.12 0.16 -0.10 -0.30 -0.46 0.20 0.11 -0.08 -0.17 - 7 1 -0.48 0.49 -0.17 -0.28 0.29 -0.10 0.29 0.22 -0.17 - 8 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 - 9 1 -0.32 0.33 -0.11 -0.01 0.01 -0.00 0.25 0.26 0.04 - 10 1 0.28 -0.28 0.10 -0.01 0.01 -0.01 -0.15 -0.24 -0.29 - 13 14 15 - A A A - Frequencies -- 1327.6604 1408.9813 1448.7804 - Red. masses -- 1.2391 1.2122 1.2052 - Frc consts -- 1.2868 1.4179 1.4905 - IR Inten -- 0.0964 2.1401 0.7981 - Atom AN X Y Z X Y Z X Y Z - 1 6 -0.01 0.00 0.03 0.09 0.07 -0.06 -0.05 -0.05 -0.01 - 2 6 -0.01 0.02 0.08 0.01 0.02 0.02 0.08 0.08 0.00 - 3 6 -0.01 -0.05 -0.10 0.00 0.00 -0.00 0.01 0.02 0.03 - 4 1 0.05 0.02 -0.03 -0.49 -0.10 0.26 0.28 0.02 0.15 - 5 1 -0.03 -0.02 0.03 -0.36 -0.35 0.00 0.01 0.01 -0.01 - 6 1 0.04 0.04 -0.03 -0.21 -0.38 0.36 -0.01 0.32 0.05 - 7 1 0.61 0.62 0.09 -0.05 -0.04 0.03 -0.20 -0.19 0.00 - 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 9 1 -0.30 -0.32 -0.09 -0.15 -0.15 0.00 -0.39 -0.36 0.04 - 10 1 -0.01 -0.02 -0.05 -0.04 -0.10 -0.16 -0.15 -0.33 -0.54 - 16 17 18 - A A A - Frequencies -- 1481.1027 1495.0485 1713.0688 - Red. masses -- 1.0444 1.0570 4.4852 - Frc consts -- 1.3498 1.3920 7.7550 - IR Inten -- 8.1236 14.8484 13.3238 - Atom AN X Y Z X Y Z X Y Z - 1 6 -0.04 0.04 -0.01 -0.01 0.01 0.05 -0.04 -0.04 -0.00 - 2 6 -0.01 0.01 -0.00 0.01 0.01 0.01 0.26 0.30 0.14 - 3 6 0.00 -0.00 0.00 0.02 0.03 0.02 -0.21 -0.26 -0.16 - 4 1 -0.13 -0.04 0.47 -0.38 -0.05 -0.44 -0.17 -0.06 -0.02 - 5 1 0.48 -0.50 0.17 0.32 0.31 -0.00 0.14 0.13 -0.02 - 6 1 0.20 -0.04 -0.45 0.07 -0.50 -0.28 -0.07 -0.17 0.01 - 7 1 0.03 -0.03 0.01 -0.06 -0.05 0.01 -0.30 -0.23 0.18 - 8 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 - 9 1 0.01 -0.01 0.00 -0.17 -0.16 0.03 0.33 0.24 -0.24 - 10 1 -0.00 0.00 -0.00 -0.04 -0.11 -0.21 -0.10 0.04 0.41 - 19 20 21 - A A A - Frequencies -- 3012.2037 3055.8213 3091.0325 - Red. masses -- 1.0367 1.0992 1.0983 - Frc consts -- 5.5420 6.0476 6.1828 - IR Inten -- 26.0333 25.5048 10.9167 - Atom AN X Y Z X Y Z X Y Z - 1 6 -0.04 -0.03 0.01 0.06 -0.06 0.02 -0.01 -0.03 -0.08 - 2 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 - 3 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 - 4 1 -0.15 0.62 0.05 -0.14 0.69 0.06 -0.07 0.27 0.00 - 5 1 0.04 -0.11 -0.42 0.01 -0.01 0.00 -0.09 0.20 0.83 - 6 1 0.55 -0.10 0.29 -0.62 0.09 -0.33 0.25 -0.05 0.12 - 7 1 0.00 -0.01 -0.02 -0.00 0.00 -0.00 0.05 -0.06 -0.30 - 8 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 - 9 1 -0.00 0.00 0.01 0.00 -0.00 0.00 0.01 -0.00 -0.03 - 10 1 0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.03 -0.02 0.03 - 22 23 24 - A A A - Frequencies -- 3119.2597 3126.4310 3206.9880 - Red. masses -- 1.0708 1.0807 1.1149 - Frc consts -- 6.1385 6.2237 6.7556 - IR Inten -- 35.2411 5.0037 22.3839 - Atom AN X Y Z X Y Z X Y Z - 1 6 0.00 0.01 0.02 -0.00 -0.01 -0.01 0.00 0.00 0.00 - 2 6 -0.01 0.01 0.06 0.00 -0.02 -0.05 -0.00 0.00 0.01 - 3 6 0.02 0.03 0.02 0.02 0.03 0.04 -0.05 -0.03 0.08 - 4 1 0.02 -0.08 -0.00 -0.01 0.06 0.00 0.00 -0.01 -0.00 - 5 1 0.03 -0.05 -0.23 -0.01 0.03 0.13 0.00 -0.00 -0.02 - 6 1 -0.07 0.01 -0.03 0.06 -0.01 0.03 -0.01 0.00 -0.00 - 7 1 0.12 -0.12 -0.69 -0.10 0.11 0.59 0.02 -0.02 -0.13 - 8 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 - 9 1 0.06 -0.09 -0.44 0.09 -0.13 -0.65 0.07 -0.13 -0.57 - 10 1 -0.33 -0.24 0.23 -0.28 -0.20 0.20 0.56 0.42 -0.38 - - ------------------- - - Thermochemistry - - ------------------- - Temperature 298.150 Kelvin. Pressure 1.00000 Atm. - Atom 1 has atomic number 6 and mass 12.00000 - Atom 2 has atomic number 6 and mass 12.00000 - Atom 3 has atomic number 6 and mass 12.00000 - Atom 4 has atomic number 1 and mass 1.00783 - Atom 5 has atomic number 1 and mass 1.00783 - Atom 6 has atomic number 1 and mass 1.00783 - Atom 7 has atomic number 1 and mass 1.00783 - Atom 8 has atomic number 1 and mass 1.00783 - Atom 9 has atomic number 1 and mass 1.00783 - Atom 10 has atomic number 1 and mass 1.00783 - Molecular mass: 43.05478 amu. - Principal axes and moments of inertia in atomic units: - 1 2 3 - Eigenvalues -- 136.56402 353.19282 426.75786 - X 0.98814 -0.15334 0.00814 - Y 0.15338 0.98816 -0.00406 - Z -0.00743 0.00526 0.99996 - This molecule is an asymmetric top. - Rotational symmetry number 1. - Rotational temperatures (Kelvin) 0.63424 0.24523 0.20296 - Rotational constants (GHZ): 13.21535 5.10979 4.22896 - 1 imaginary frequencies ignored. - Zero-point vibrational energy 208266.0 (Joules/Mol) - 49.77678 (Kcal/Mol) - Warning -- explicit consideration of 5 degrees of freedom as - vibrations may cause significant error - Vibrational temperatures: 5.72 7.66 294.62 612.63 849.98 - (Kelvin) 1329.21 1353.42 1365.09 1480.58 1540.58 - 1711.03 1910.20 2027.21 2084.47 2130.97 - 2151.04 2464.72 4333.88 4396.64 4447.30 - 4487.91 4498.23 4614.13 - - Zero-point correction= 0.079324 (Hartree/Particle) - Thermal correction to Energy= 0.085282 - Thermal correction to Enthalpy= 0.086226 - Thermal correction to Gibbs Free Energy= 0.045224 - Sum of electronic and zero-point Energies= -118.366882 - Sum of electronic and thermal Energies= -118.360924 - Sum of electronic and thermal Enthalpies= -118.359980 - Sum of electronic and thermal Free Energies= -118.400983 - - E (Thermal) CV S - KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin - Total 53.515 16.970 86.297 - Electronic 0.000 0.000 1.377 - Translational 0.889 2.981 37.206 - Rotational 0.889 2.981 24.535 - Vibrational 51.738 11.008 23.178 - Vibration 1 0.593 1.987 9.844 - Vibration 2 0.593 1.987 9.262 - Vibration 3 0.640 1.833 2.090 - Vibration 4 0.788 1.414 0.872 - Vibration 5 0.948 1.051 0.466 - Q Log10(Q) Ln(Q) - Total Bot 0.157940D-20 -20.801507 -47.897239 - Total V=0 0.484265D+16 15.685083 36.116239 - Vib (Bot) 0.138473D-32 -32.858635 -75.659803 - Vib (Bot) 1 0.521353D+02 1.717132 3.953842 - Vib (Bot) 2 0.389001D+02 1.589950 3.660996 - Vib (Bot) 3 0.971963D+00 -0.012350 -0.028438 - Vib (Bot) 4 0.410541D+00 -0.386644 -0.890280 - Vib (Bot) 5 0.255151D+00 -0.593202 -1.365898 - Vib (V=0) 0.424575D+04 3.627955 8.353675 - Vib (V=0) 1 0.526377D+02 1.721297 3.963433 - Vib (V=0) 2 0.394033D+02 1.595532 3.673849 - Vib (V=0) 3 0.159303D+01 0.202224 0.465637 - Vib (V=0) 4 0.114695D+01 0.059544 0.137106 - Vib (V=0) 5 0.106134D+01 0.025854 0.059532 - Electronic 0.200000D+01 0.301030 0.693147 - Translational 0.111042D+08 7.045487 16.222834 - Rotational 0.513584D+05 4.710611 10.846583 - - TS0 - IR Spectrum - - 3 3333 3 1 111 1 1 1 1 1 - 2 1100 0 7 444 4 3 1 0 0 999 5 4 2 - 0 2195 1 1 984 0 2 8 7 2 442 9 2 0 - 7 6916 2 3 519 9 8 9 1 9 914 1 6 5 54 - - X XXXX X X XXX X X X X X XXX X X X - X XXXX X X XX X XX X - X XXX X X XX X X X - X XXX X X XX X X X - X XXX X X X X X X - X X X X X X X X - X X X X X X - X X X X X - X X X X X - X X X X X - X X X X - X X - X X - X X - X X - X - X - X - X - X - - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000000122 0.000000058 0.000000056 - 2 6 -0.000000036 0.000000031 0.000000122 - 3 6 -0.000000172 -0.000000027 -0.000000124 - 4 1 0.000000183 0.000000052 0.000000221 - 5 1 0.000000261 -0.000000102 0.000000032 - 6 1 0.000000005 -0.000000064 0.000000148 - 7 1 -0.000000242 0.000000119 0.000000035 - 8 1 0.000000007 0.000000048 -0.000000013 - 9 1 0.000000073 -0.000000119 -0.000000169 - 10 1 -0.000000201 0.000000003 -0.000000307 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000000307 RMS 0.000000133 - Force constants in Cartesian coordinates: - 1 2 3 4 5 - 1 0.554034D+00 - 2 -0.513698D-02 0.524127D+00 - 3 0.363004D-01 0.144050D-03 0.500298D+00 - 4 -0.101678D+00 -0.234353D-02 0.428680D-01 0.845957D+00 - 5 -0.169876D-02 -0.730537D-01 0.100665D-01 -0.366616D-01 0.155332D+00 - 6 0.359947D-01 0.104581D-01 -0.205355D+00 -0.329590D-01 -0.374493D-01 - 7 -0.129494D-01 0.276034D-03 0.962279D-02 -0.532327D+00 0.180978D-01 - 8 -0.206039D-02 0.775447D-02 0.991809D-03 0.180617D-01 -0.518025D-01 - 9 0.344868D-01 -0.427395D-03 -0.867148D-02 0.100580D+00 0.211476D-02 - 10 -0.114679D+00 0.111655D+00 0.264727D-01 -0.999134D-02 0.875836D-02 - 11 0.111258D+00 -0.215652D+00 -0.462513D-01 -0.227715D-02 0.513262D-02 - 12 0.282055D-01 -0.479787D-01 -0.595330D-01 0.193756D-01 -0.260493D-01 - 13 -0.190246D+00 0.203266D-01 -0.129703D+00 0.993846D-02 -0.142105D-02 - 14 0.200638D-01 -0.502763D-01 0.182897D-01 0.169599D-02 -0.109542D-02 - 15 -0.126923D+00 0.181312D-01 -0.163423D+00 -0.245849D-01 0.346454D-02 - 16 -0.141582D+00 -0.124185D+00 0.771941D-02 -0.108100D-01 -0.803925D-02 - 17 -0.124134D+00 -0.200416D+00 0.149587D-01 -0.123869D-03 0.108886D-02 - 18 0.968105D-02 0.164763D-01 -0.478598D-01 0.225152D-01 0.251303D-01 - 19 0.926831D-02 -0.130842D-02 0.979984D-02 -0.174867D+00 0.196478D-01 - 20 0.148207D-02 0.225825D-02 0.142796D-02 0.200465D-01 -0.445893D-01 - 21 -0.198887D-01 0.312255D-02 -0.186711D-01 -0.132217D+00 0.223377D-01 - 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 25 0.149198D-02 -0.371604D-03 -0.199439D-02 -0.195723D-01 0.375974D-02 - 26 -0.697420D-03 -0.816851D-02 -0.812152D-03 0.923938D-03 0.572572D-02 - 27 0.149109D-02 -0.101173D-02 0.157584D-02 0.564258D-02 -0.386466D-03 - 28 -0.366007D-02 0.108728D-02 -0.108622D-02 -0.664926D-02 -0.244306D-02 - 29 0.923512D-03 0.134273D-01 0.118477D-02 0.678008D-03 0.326205D-02 - 30 0.651922D-03 0.108574D-02 0.163971D-02 -0.122088D-02 0.771378D-03 - 6 7 8 9 10 - 6 0.568271D+00 - 7 0.100183D+00 0.830216D+00 - 8 0.213639D-02 -0.359606D-01 0.111448D+00 - 9 -0.134216D+00 -0.580663D-01 -0.472931D-01 0.643454D+00 - 10 0.513089D-02 0.120679D-02 -0.131465D-03 0.205361D-02 0.124279D+00 - 11 0.372676D-03 -0.100848D-02 0.118479D-05 0.182095D-03 -0.122005D+00 - 12 -0.715229D-02 -0.522984D-03 0.695395D-03 -0.353264D-02 -0.352623D-01 - 13 0.859466D-02 0.157340D-02 -0.232379D-03 0.120500D-02 -0.120568D-01 - 14 0.157547D-02 0.191407D-04 -0.471451D-03 -0.318657D-03 0.191787D-01 - 15 -0.228361D-01 -0.145742D-02 -0.165097D-03 0.215147D-02 0.604928D-02 - 16 0.358654D-02 0.130320D-02 -0.397377D-03 0.203394D-02 0.110055D-01 - 17 0.599144D-03 0.950504D-03 -0.389978D-04 0.252919D-03 -0.167936D-01 - 18 -0.228673D-02 -0.377004D-03 0.269803D-04 -0.358854D-02 -0.496133D-02 - 19 -0.127973D+00 -0.206308D-01 0.393698D-02 -0.253715D-01 0.407890D-03 - 20 0.220958D-01 0.916147D-03 0.638181D-02 0.135637D-02 -0.359326D-03 - 21 -0.198744D+00 0.677795D-02 -0.479319D-03 0.753866D-02 0.171047D-03 - 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 25 -0.245246D-01 -0.188854D+00 0.211984D-01 -0.131983D+00 0.276895D-03 - 26 0.133714D-02 0.216102D-01 -0.381976D-01 0.223982D-01 0.107945D-02 - 27 0.659158D-02 -0.136365D+00 0.226471D-01 -0.192960D+00 0.892863D-04 - 28 0.319670D-01 -0.795371D-01 -0.441487D-02 0.750616D-01 -0.449347D-03 - 29 -0.112533D-02 -0.490077D-02 -0.350749D-01 0.217347D-01 -0.138285D-02 - 30 -0.427218D-02 0.802053D-01 0.214398D-01 -0.310177D+00 0.256779D-03 - 11 12 13 14 15 - 11 0.235131D+00 - 12 0.514513D-01 0.640928D-01 - 13 0.402831D-03 -0.102129D-01 0.204583D+00 - 14 -0.198057D-02 0.185242D-01 -0.222333D-01 0.483852D-01 - 15 0.232100D-03 0.535653D-02 0.139950D+00 -0.206789D-01 0.180417D+00 - 16 0.135675D-01 -0.171989D-02 -0.140518D-01 -0.183850D-01 0.240690D-02 - 17 -0.225276D-01 0.145093D-02 0.327510D-02 0.360789D-02 -0.121863D-02 - 18 -0.537470D-02 0.103984D-03 -0.120411D-01 -0.177620D-01 0.176055D-02 - 19 0.237641D-03 -0.809799D-03 -0.163643D-03 -0.168931D-03 0.302196D-02 - 20 0.253059D-03 0.649171D-03 -0.161207D-03 0.182453D-02 0.419586D-03 - 21 -0.699455D-03 0.651206D-03 0.293942D-02 0.424741D-03 -0.444688D-02 - 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 25 -0.855644D-04 0.534365D-04 0.209663D-03 -0.133007D-03 0.138955D-02 - 26 0.557196D-04 -0.868847D-03 0.565215D-04 0.196606D-03 -0.102200D-03 - 27 0.309849D-04 -0.418689D-04 -0.619633D-03 0.136500D-04 0.424777D-03 - 28 -0.899429D-04 0.893379D-03 0.213813D-03 -0.374111D-04 0.147529D-03 - 29 -0.413049D-03 0.212588D-02 -0.130755D-04 -0.190405D-03 -0.826631D-04 - 30 0.562710D-04 0.552489D-04 -0.112496D-03 -0.682716D-04 0.595002D-03 - 16 17 18 19 20 - 16 0.153842D+00 - 17 0.136922D+00 0.218177D+00 - 18 -0.147135D-01 -0.164869D-01 0.514773D-01 - 19 0.426157D-03 -0.957679D-04 -0.913757D-03 0.189031D+00 - 20 0.294351D-03 0.232586D-03 -0.627824D-03 -0.224566D-01 0.297113D-01 - 21 0.306213D-03 0.595610D-03 0.651953D-03 0.139945D+00 -0.253515D-01 - 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 25 0.159324D-03 0.449131D-04 0.163541D-03 -0.454878D-02 0.741571D-03 - 26 -0.109890D-02 0.167878D-04 0.854894D-03 0.752140D-03 0.116970D-01 - 27 -0.119051D-03 -0.293879D-04 0.115353D-03 0.194547D-02 0.904259D-03 - 28 -0.293115D-03 -0.448783D-04 0.646795D-03 0.107642D-02 -0.503512D-03 - 29 0.132211D-02 -0.139940D-03 -0.223721D-02 -0.544852D-03 -0.776930D-02 - 30 0.499277D-03 -0.122621D-03 -0.374001D-03 0.355412D-03 -0.873856D-03 - 21 22 23 24 25 - 21 0.210795D+00 - 22 0.000000D+00 0.000000D+00 - 23 0.000000D+00 0.000000D+00 0.000000D+00 - 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 25 0.205711D-02 0.000000D+00 0.000000D+00 0.000000D+00 0.202857D+00 - 26 0.897899D-03 0.000000D+00 0.000000D+00 0.000000D+00 -0.240945D-01 - 27 0.102068D-02 0.000000D+00 0.000000D+00 0.000000D+00 0.147301D+00 - 28 -0.915140D-04 0.000000D+00 0.000000D+00 0.000000D+00 0.798047D-02 - 29 -0.848277D-03 0.000000D+00 0.000000D+00 0.000000D+00 -0.105995D-02 - 30 0.120472D-02 0.000000D+00 0.000000D+00 0.000000D+00 0.753784D-02 - 26 27 28 29 30 - 26 0.270325D-01 - 27 -0.247903D-01 0.197574D+00 - 28 0.146852D-02 -0.193654D-01 0.813182D-01 - 29 0.164182D-02 0.262186D-02 0.497787D-02 0.252564D-01 - 30 0.108531D-02 -0.143010D-01 -0.881732D-01 -0.233737D-01 0.325629D+00 - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Force constants in internal coordinates: - 1 2 3 4 5 - 1 0.302996D+00 - 2 0.798650D-02 0.328406D+00 - 3 0.501942D-02 0.273282D-02 0.336161D+00 - 4 0.798602D-02 0.396158D-02 0.273255D-02 0.328404D+00 - 5 0.163827D-01 -0.931173D-03 0.876733D-03 -0.930981D-03 0.625331D+00 - 6 0.609907D-02 0.573298D-03 -0.643288D-03 0.573578D-03 0.766274D-02 - 7 0.389340D-03 -0.891781D-04 0.674492D-03 -0.888590D-04 0.727341D-02 - 8 -0.560098D-03 0.253142D-03 -0.234406D-03 0.253097D-03 0.587259D-02 - 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 10 0.103156D-01 0.202560D-02 -0.323242D-02 -0.586779D-02 0.158313D-02 - 11 0.107095D-01 -0.296101D-02 0.174486D-02 -0.529405D-02 -0.294614D-02 - 12 0.117468D-01 -0.579828D-02 -0.530348D-02 0.287307D-02 0.233934D-02 - 13 -0.788998D-02 0.356301D-02 0.380589D-02 -0.199510D-02 0.150776D-03 - 14 -0.148866D-01 0.534884D-02 -0.157447D-02 0.587091D-02 -0.124595D-02 - 15 -0.121019D-01 -0.168588D-02 0.481532D-02 0.504716D-02 0.122542D-03 - 16 0.194344D-01 0.299069D-02 -0.541126D-02 0.298949D-02 0.130731D-01 - 17 0.541037D-02 -0.129177D-02 0.481617D-02 -0.129062D-02 -0.244167D-01 - 18 -0.248447D-01 -0.169892D-02 0.595097D-03 -0.169887D-02 0.113436D-01 - 19 -0.429124D-02 -0.367838D-03 0.985185D-03 -0.367655D-03 0.995572D-02 - 20 0.452643D-02 0.448953D-03 -0.136070D-03 0.449061D-03 0.116440D-01 - 21 -0.235193D-03 -0.811142D-04 -0.849115D-03 -0.814066D-04 -0.215997D-01 - 22 -0.121955D-04 0.172858D-05 -0.495650D-05 -0.389051D-05 0.148523D-04 - 23 -0.291630D-02 0.165773D-04 -0.376786D-02 0.530207D-02 0.571120D-03 - 24 -0.291661D-02 -0.496861D-03 -0.376772D-02 0.581575D-02 0.571143D-03 - 25 0.145899D-02 0.392798D-02 0.458568D-04 -0.490084D-02 -0.159310D-03 - 26 0.145868D-02 0.341454D-02 0.459978D-04 -0.438716D-02 -0.159287D-03 - 27 0.145432D-02 -0.423853D-02 0.371848D-02 -0.109111D-03 -0.404615D-03 - 28 0.145401D-02 -0.475197D-02 0.371862D-02 0.404573D-03 -0.404592D-03 - 29 -0.914999D-03 0.366342D-02 -0.333907D-02 -0.131790D-03 0.153367D-02 - 30 -0.109322D-01 0.119326D-02 0.466754D-02 0.165686D-02 -0.968615D-03 - 31 0.118441D-01 -0.485895D-02 -0.132643D-02 -0.152406D-02 -0.565681D-03 - 32 -0.232319D-05 -0.911454D-03 -0.146018D-05 0.911021D-03 0.341296D-05 - 33 0.000000D+00 -0.105251D-02 0.000000D+00 0.105283D-02 0.000000D+00 - 34 -0.177959D-05 -0.384587D-03 -0.157698D-05 0.383909D-03 0.313896D-05 - 35 0.000000D+00 -0.525646D-03 0.000000D+00 0.525721D-03 0.000000D+00 - 6 7 8 9 10 - 6 0.343929D+00 - 7 -0.212218D-03 0.351227D+00 - 8 0.942816D-03 0.209253D-02 0.355835D+00 - 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 10 -0.390123D-03 -0.150188D-03 0.500171D-03 0.000000D+00 0.631588D-01 - 11 0.277656D-02 0.128745D-02 -0.782055D-03 0.000000D+00 -0.117543D-01 - 12 -0.786344D-03 -0.295862D-03 0.674684D-03 -0.124386D-05 -0.241598D-01 - 13 -0.740857D-03 -0.436653D-03 0.144757D-03 0.000000D+00 -0.189768D-01 - 14 0.133347D-04 0.108625D-03 -0.681766D-03 0.000000D+00 -0.263273D-01 - 15 -0.101798D-02 -0.583764D-03 0.132522D-03 0.000000D+00 0.165706D-01 - 16 -0.127958D-01 -0.531246D-02 0.489139D-02 0.000000D+00 0.645647D-02 - 17 0.594429D-02 -0.264895D-03 -0.162003D-02 0.000000D+00 -0.533643D-02 - 18 0.685152D-02 0.557736D-02 -0.327136D-02 0.000000D+00 -0.112001D-02 - 19 0.420973D-02 0.620098D-02 -0.117052D-01 0.000000D+00 -0.363065D-03 - 20 -0.318730D-02 -0.124172D-01 0.515234D-02 0.000000D+00 0.755377D-03 - 21 -0.102244D-02 0.621624D-02 0.655282D-02 0.000000D+00 -0.392297D-03 - 22 0.617347D-05 0.586805D-05 0.160189D-05 0.000000D+00 -0.162890D-04 - 23 -0.475709D-03 -0.123030D-03 -0.287921D-04 0.000000D+00 -0.504869D-02 - 24 -0.474578D-03 -0.123144D-03 -0.294738D-04 0.000000D+00 -0.747913D-02 - 25 0.209136D-03 0.970377D-04 -0.341837D-04 0.000000D+00 0.626264D-02 - 26 0.210267D-03 0.969237D-04 -0.348654D-04 0.000000D+00 0.383219D-02 - 27 0.267876D-03 0.292965D-04 0.650922D-04 0.000000D+00 0.269317D-02 - 28 0.269007D-03 0.291825D-04 0.644105D-04 0.000000D+00 0.262721D-03 - 29 -0.106736D-02 -0.437686D-03 0.342020D-03 0.000000D+00 0.217935D-01 - 30 -0.144145D-03 -0.151379D-03 -0.229867D-03 0.000000D+00 -0.245828D-01 - 31 0.121271D-02 0.588676D-03 -0.114072D-03 0.000000D+00 0.279730D-02 - 32 0.000000D+00 0.127302D-05 0.000000D+00 0.000000D+00 -0.272172D-02 - 33 0.000000D+00 0.000000D+00 -0.181956D-05 0.000000D+00 -0.452822D-02 - 34 0.000000D+00 0.134587D-05 0.000000D+00 0.000000D+00 -0.227755D-03 - 35 0.000000D+00 0.000000D+00 -0.110604D-05 0.000000D+00 -0.203425D-02 - 11 12 13 14 15 - 11 0.665847D-01 - 12 -0.286159D-01 0.970517D-01 - 13 -0.197504D-01 0.195152D-01 0.308741D-01 - 14 0.175572D-01 -0.330432D-01 -0.556231D-02 0.494856D-01 - 15 -0.266170D-01 -0.327584D-01 -0.478575D-02 0.347796D-03 0.499671D-01 - 16 -0.106306D-01 0.907088D-02 0.108968D-02 -0.697209D-02 0.888893D-03 - 17 0.124676D-01 -0.790325D-02 -0.206318D-02 0.505388D-02 -0.239982D-02 - 18 -0.183696D-02 -0.116765D-02 0.973493D-03 0.191821D-02 0.151094D-02 - 19 0.253153D-03 -0.466911D-03 0.459500D-04 0.456529D-03 0.103960D-03 - 20 -0.373512D-03 0.998047D-03 -0.241165D-03 -0.816061D-03 -0.394367D-03 - 21 0.120360D-03 -0.531153D-03 0.195211D-03 0.359532D-03 0.290413D-03 - 22 -0.179009D-04 0.583186D-04 0.169147D-04 -0.736698D-05 -0.345259D-04 - 23 -0.530066D-02 0.416359D-02 -0.675933D-02 0.122626D-01 0.132925D-02 - 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- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Red2BG is reusing G-inverse. - Internal Forces: Max 0.000000127 RMS 0.000000045 - Search for a saddle point. - Step number 1 out of a maximum of 2 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Second derivative matrix not updated -- analytic derivatives used. - ITU= 0 - Eigenvalues --- -0.00008 0.00000 0.00001 0.00231 0.01937 - Eigenvalues --- 0.03172 0.03900 0.04845 0.05310 0.08874 - Eigenvalues --- 0.10423 0.10947 0.11597 0.13282 0.14314 - Eigenvalues --- 0.17643 0.30974 0.32543 0.33277 0.34179 - Eigenvalues --- 0.34618 0.35242 0.35720 0.62990 - Eigenvectors required to have negative eigenvalues: - A13 D8 D9 D7 R9 - 1 -0.98587 -0.09669 -0.09669 -0.09643 0.00644 - D6 D5 D2 D4 D1 - 1 -0.00191 -0.00183 -0.00156 -0.00153 -0.00149 - Angle between quadratic step and forces= 79.22 degrees. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.680 - Iteration 1 RMS(Cart)= 0.00808516 RMS(Int)= 0.00000112 - Iteration 2 RMS(Cart)= 0.00000270 RMS(Int)= 0.00000000 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 3.96D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83541 -0.00000 0.00000 -0.00000 -0.00000 2.83541 - R2 2.07063 -0.00000 0.00000 -0.00000 -0.00000 2.07063 - R3 2.06461 -0.00000 0.00000 -0.00000 -0.00000 2.06461 - R4 2.07063 -0.00000 0.00000 -0.00000 -0.00000 2.07063 - R5 2.51215 -0.00000 0.00000 -0.00000 -0.00000 2.51215 - R6 2.05764 -0.00000 0.00000 -0.00000 -0.00000 2.05764 - R7 2.05260 -0.00000 0.00000 -0.00000 -0.00000 2.05260 - R8 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 - R9 12.38509 0.00000 0.00000 0.05000 0.05000 12.43509 - A1 1.93829 -0.00000 0.00000 -0.00000 -0.00000 1.93829 - A2 1.94693 0.00000 0.00000 -0.00000 -0.00000 1.94693 - A3 1.93828 0.00000 0.00000 0.00000 0.00000 1.93828 - A4 1.88837 -0.00000 0.00000 -0.00000 -0.00000 1.88837 - A5 1.86043 -0.00000 0.00000 -0.00000 -0.00000 1.86043 - A6 1.88836 0.00000 0.00000 -0.00000 -0.00000 1.88836 - A7 2.18691 -0.00000 0.00000 -0.00000 -0.00000 2.18691 - A8 2.02319 -0.00000 0.00000 0.00000 0.00000 2.02319 - A9 2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 - A10 2.12216 -0.00000 0.00000 0.00000 0.00000 2.12216 - A11 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 - A12 2.03761 0.00000 0.00000 -0.00000 -0.00000 2.03761 - A13 2.58277 0.00000 0.00000 0.00017 0.00017 2.58293 - D1 -2.10819 0.00000 0.00000 -0.00000 -0.00000 -2.10819 - D2 1.03341 -0.00000 0.00000 -0.00000 -0.00000 1.03341 - D3 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 - D4 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 - D5 2.10794 0.00000 0.00000 -0.00000 -0.00000 2.10794 - D6 -1.03364 0.00000 0.00000 -0.00000 -0.00000 -1.03364 - D7 -1.80574 -0.00000 0.00000 -0.00110 -0.00110 -1.80684 - D8 2.36396 0.00000 0.00000 -0.00110 -0.00110 2.36286 - D9 0.33652 0.00000 0.00000 -0.00110 -0.00110 0.33542 - D10 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 - D11 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 - D12 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 - D13 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 - Item Value Threshold Converged? - Maximum Force 0.000000 0.000015 YES - RMS Force 0.000000 0.000010 YES - Maximum Displacement 0.039632 0.000060 NO - RMS Displacement 0.008086 0.000040 NO - Predicted change in Energy=-1.632332D-09 - Optimization completed on the basis of negligible forces. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.5004 -DE/DX = 0.0 ! - ! R2 R(1,4) 1.0957 -DE/DX = 0.0 ! - ! R3 R(1,5) 1.0925 -DE/DX = 0.0 ! - ! R4 R(1,6) 1.0957 -DE/DX = 0.0 ! - ! R5 R(2,3) 1.3294 -DE/DX = 0.0 ! - ! R6 R(2,7) 1.0889 -DE/DX = 0.0 ! - ! R7 R(3,9) 1.0862 -DE/DX = 0.0 ! - ! R8 R(3,10) 1.0842 -DE/DX = 0.0 ! - ! R9 R(6,8) 6.5539 -DE/DX = 0.0 ! - ! A1 A(2,1,4) 111.0557 -DE/DX = 0.0 ! - ! A2 A(2,1,5) 111.5511 -DE/DX = 0.0 ! - ! A3 A(2,1,6) 111.0554 -DE/DX = 0.0 ! - ! A4 A(4,1,5) 108.1957 -DE/DX = 0.0 ! - ! A5 A(4,1,6) 106.5947 -DE/DX = 0.0 ! - ! A6 A(5,1,6) 108.1952 -DE/DX = 0.0 ! - ! A7 A(1,2,3) 125.3007 -DE/DX = 0.0 ! - ! A8 A(1,2,7) 115.9204 -DE/DX = 0.0 ! - ! A9 A(3,2,7) 118.7789 -DE/DX = 0.0 ! - ! A10 A(2,3,9) 121.5908 -DE/DX = 0.0 ! - ! A11 A(2,3,10) 121.6629 -DE/DX = 0.0 ! - ! A12 A(9,3,10) 116.7462 -DE/DX = 0.0 ! - ! A13 A(1,6,8) 147.9816 -DE/DX = 0.0 ! - ! D1 D(4,1,2,3) -120.7906 -DE/DX = 0.0 ! - ! D2 D(4,1,2,7) 59.2102 -DE/DX = 0.0 ! - ! D3 D(5,1,2,3) -0.0067 -DE/DX = 0.0 ! - ! D4 D(5,1,2,7) 179.994 -DE/DX = 0.0 ! - ! D5 D(6,1,2,3) 120.7762 -DE/DX = 0.0 ! - ! D6 D(6,1,2,7) -59.2231 -DE/DX = 0.0 ! - ! D7 D(2,1,6,8) -103.4614 -DE/DX = 0.0 ! - ! D8 D(4,1,6,8) 135.4449 -DE/DX = 0.0 ! - ! D9 D(5,1,6,8) 19.2811 -DE/DX = 0.0 ! - ! D10 D(1,2,3,9) 0.0003 -DE/DX = 0.0 ! - ! D11 D(1,2,3,10) -179.9992 -DE/DX = 0.0 ! - ! D12 D(7,2,3,9) 179.9995 -DE/DX = 0.0 ! - ! 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1,-0.00087386,0.00120472,0.,0.,0.,0.00753784,0.00108531,-0.01430104,-0 - .08817319,-0.02337375,0.32562913\\-0.00000012,-0.00000006,-0.00000006, - 0.00000004,-0.00000003,-0.00000012,0.00000017,0.00000003,0.00000012,-0 - .00000018,-0.00000005,-0.00000022,-0.00000026,0.00000010,-0.00000003,0 - .,0.00000006,-0.00000015,0.00000024,-0.00000012,-0.00000004,0.,-0.0000 - 0005,0.00000001,-0.00000007,0.00000012,0.00000017,0.00000020,0.,0.0000 - 0031\\\@ - - - In the beginning there was nothing, which exploded. - Leave Link 9999 at Sat Jun 26 11:12:20 2021, MaxMem= 3355443200 cpu: 0.1 - Job cpu time: 0 days 0 hours 5 minutes 51.8 seconds. - File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 4 Scr= 1 - Normal termination of Gaussian 09 at Sat Jun 26 11:12:20 2021. - (Enter /Local/ce_dana/g09/l1.exe) - Link1: Proceeding to internal job step number 3. - ---------------------------------------------------------------- - #P Geom=AllCheck Guess=TCheck SCRF=Check Test CCSD(T)/6-31+G(d') - ---------------------------------------------------------------- - 1/5=1,6=100,7=10,8=5,11=1,29=7,38=1,40=1/1; - 2/12=2,40=1/2; - 3/5=11,6=6,7=11,11=9,14=-4,16=1,25=1,30=1,70=2,75=-5,116=-2/1,2,3; - 4/5=101/1; - 5/5=2,8=3,13=1,32=2,87=12/2,8; - 8/6=4,9=120000,10=1,87=12/1,4; - 9/5=7,14=2,87=12/13; - 6/7=2,8=2,9=2,10=2/1; - 99/5=1,9=1/99; - Leave Link 1 at Sat Jun 26 11:12:20 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l101.exe) - Structure from the checkpoint file: "check.chk" - --- - TS0 - --- - Charge = 0 Multiplicity = 2 - Redundant internal coordinates found in file. - C,0,0.3076146098,-0.7224858573,-0.2797364925 - C,0,-0.2444993834,-0.8217561235,1.1118864547 - C,0,-1.5341125792,-0.7781607597,1.4316205904 - H,0,0.8884277117,-1.6151627956,-0.5374321582 - H,0,-0.4878241171,-0.6076174793,-1.0198313352 - H,0,0.9879602146,0.131323947,-0.3733532353 - H,0,0.4892721571,-0.9384616437,1.9078569004 - H,0,1.9673204027,6.2475349279,-2.5149627187 - H,0,-2.3044572301,-0.6630161356,0.6745748562 - H,0,-1.868405786,-0.8557190802,2.4600431382 - Recover connectivity data from disk. - NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 12 12 12 1 1 1 1 1 1 1 - AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 0 1 1 1 1 1 1 1 - AtZEff= -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Sat Jun 26 11:12:20 2021, MaxMem= 3355443200 cpu: 0.7 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.307615 -0.722486 -0.279736 - 2 6 0 -0.244499 -0.821756 1.111886 - 3 6 0 -1.534113 -0.778161 1.431621 - 4 1 0 0.888428 -1.615163 -0.537432 - 5 1 0 -0.487824 -0.607617 -1.019831 - 6 1 0 0.987960 0.131324 -0.373353 - 7 1 0 0.489272 -0.938462 1.907857 - 8 1 0 1.967320 6.247535 -2.514963 - 9 1 0 -2.304457 -0.663016 0.674575 - 10 1 0 -1.868406 -0.855719 2.460043 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500433 0.000000 - 3 C 2.514717 1.329373 0.000000 - 4 H 1.095729 2.152503 3.232096 0.000000 - 5 H 1.092547 2.156220 2.670847 1.772548 0.000000 - 6 H 1.095731 2.152500 3.232019 1.756999 1.772543 - 7 H 2.205722 1.088857 2.084846 2.568402 3.104116 - 8 H 7.505468 8.247488 8.786123 8.179037 7.433456 - 9 H 2.781576 2.111840 1.086189 3.545428 2.484801 - 10 H 3.501315 2.110865 1.084168 4.142674 3.751944 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568472 0.000000 - 8 H 6.553905 8.566476 0.000000 - 9 H 3.545299 3.066232 8.727941 0.000000 - 10 H 4.142610 2.422891 9.482600 1.848018 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.10D-15 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.600797 -0.907129 0.204213 - 2 6 0 0.474876 -0.079846 -0.435967 - 3 6 0 1.203702 0.844185 0.182265 - 4 1 0 -0.373752 -1.976276 0.126756 - 5 1 0 -0.721622 -0.659741 1.261501 - 6 1 0 -1.564196 -0.754824 -0.295077 - 7 1 0 0.655329 -0.269160 -1.492946 - 8 1 0 -7.492613 2.037728 -0.199188 - 9 1 0 1.062083 1.069983 1.235245 - 10 1 0 1.968084 1.409029 -0.339360 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.2153494 5.1097902 4.2289583 - Leave Link 202 at Sat Jun 26 11:12:21 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-31+(d') (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 71 symmetry adapted cartesian basis functions of A symmetry. - There are 71 symmetry adapted basis functions of A symmetry. - 71 basis functions, 124 primitive gaussians, 71 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.2963876517 Hartrees. - IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:12:21 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 71 RedAO= T EigKep= 1.38D-04 NBF= 71 - NBsUse= 71 1.00D-06 EigRej= -1.00D+00 NBFU= 71 - Leave Link 302 at Sat Jun 26 11:12:21 2021, MaxMem= 3355443200 cpu: 1.0 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:12:21 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Leave Link 401 at Sat Jun 26 11:12:21 2021, MaxMem= 3355443200 cpu: 0.3 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=7410935. - IVT= 22321 IEndB= 22321 NGot= 3355443200 MDV= 3348885188 - LenX= 3348885188 LenY= 3348879706 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 2556 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -117.558483935713 - DIIS: error= 1.05D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -117.558483935713 IErMin= 1 ErrMin= 1.05D-02 - ErrMax= 1.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.53D-02 BMatP= 7.53D-02 - IDIUse=3 WtCom= 8.95D-01 WtEn= 1.05D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.540 Goal= None Shift= 0.000 - Gap= 0.469 Goal= None Shift= 0.000 - GapD= 0.469 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. - RMSDP=5.59D-03 MaxDP=5.31D-02 OVMax= 4.30D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -117.570964038442 Delta-E= -0.012480102729 Rises=F Damp=F - DIIS: error= 2.52D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -117.570964038442 IErMin= 2 ErrMin= 2.52D-03 - ErrMax= 2.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-03 BMatP= 7.53D-02 - IDIUse=3 WtCom= 9.75D-01 WtEn= 2.52D-02 - Coeff-Com: -0.708D-01 0.107D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.690D-01 0.107D+01 - Gap= 0.453 Goal= None Shift= 0.000 - Gap= 0.453 Goal= None Shift= 0.000 - RMSDP=1.19D-03 MaxDP=1.26D-02 DE=-1.25D-02 OVMax= 9.78D-03 - - Cycle 3 Pass 1 IDiag 1: - E= -117.571762207379 Delta-E= -0.000798168937 Rises=F Damp=F - DIIS: error= 1.17D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -117.571762207379 IErMin= 3 ErrMin= 1.17D-03 - ErrMax= 1.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-04 BMatP= 2.53D-03 - IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02 - Coeff-Com: -0.361D-01 0.211D+00 0.825D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.357D-01 0.209D+00 0.827D+00 - Gap= 0.446 Goal= None Shift= 0.000 - Gap= 0.446 Goal= None Shift= 0.000 - RMSDP=1.77D-04 MaxDP=1.55D-03 DE=-7.98D-04 OVMax= 5.20D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -117.571868308423 Delta-E= -0.000106101044 Rises=F Damp=F - DIIS: error= 2.46D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -117.571868308423 IErMin= 4 ErrMin= 2.46D-04 - ErrMax= 2.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-05 BMatP= 2.85D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.46D-03 - Coeff-Com: 0.721D-02-0.917D-01-0.414D-01 0.113D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.719D-02-0.915D-01-0.413D-01 0.113D+01 - Gap= 0.446 Goal= None Shift= 0.000 - Gap= 0.446 Goal= None Shift= 0.000 - RMSDP=9.91D-05 MaxDP=1.04D-03 DE=-1.06D-04 OVMax= 2.22D-03 - - Cycle 5 Pass 1 IDiag 1: - E= -117.571880397253 Delta-E= -0.000012088830 Rises=F Damp=F - DIIS: error= 8.48D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -117.571880397253 IErMin= 5 ErrMin= 8.48D-05 - ErrMax= 8.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-06 BMatP= 2.00D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.349D-02-0.326D-01-0.469D-01 0.233D+00 0.843D+00 - Coeff: 0.349D-02-0.326D-01-0.469D-01 0.233D+00 0.843D+00 - Gap= 0.446 Goal= None Shift= 0.000 - Gap= 0.446 Goal= None Shift= 0.000 - RMSDP=1.84D-05 MaxDP=2.51D-04 DE=-1.21D-05 OVMax= 6.08D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -117.571881282917 Delta-E= -0.000000885664 Rises=F Damp=F - DIIS: error= 2.68D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -117.571881282917 IErMin= 6 ErrMin= 2.68D-05 - ErrMax= 2.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-07 BMatP= 1.81D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.893D-03 0.117D-01 0.985D-02-0.155D+00 0.266D-01 0.111D+01 - Coeff: -0.893D-03 0.117D-01 0.985D-02-0.155D+00 0.266D-01 0.111D+01 - Gap= 0.446 Goal= None Shift= 0.000 - Gap= 0.446 Goal= None Shift= 0.000 - RMSDP=8.59D-06 MaxDP=1.13D-04 DE=-8.86D-07 OVMax= 2.64D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -117.571881406372 Delta-E= -0.000000123454 Rises=F Damp=F - DIIS: error= 5.13D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -117.571881406372 IErMin= 7 ErrMin= 5.13D-06 - ErrMax= 5.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.91D-09 BMatP= 2.04D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.127D-03 0.107D-02 0.230D-02-0.505D-02-0.314D-01-0.129D+00 - Coeff-Com: 0.116D+01 - Coeff: -0.127D-03 0.107D-02 0.230D-02-0.505D-02-0.314D-01-0.129D+00 - Coeff: 0.116D+01 - Gap= 0.446 Goal= None Shift= 0.000 - Gap= 0.446 Goal= None Shift= 0.000 - RMSDP=1.79D-06 MaxDP=1.81D-05 DE=-1.23D-07 OVMax= 5.91D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -117.571881412107 Delta-E= -0.000000005735 Rises=F Damp=F - DIIS: error= 1.55D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -117.571881412107 IErMin= 8 ErrMin= 1.55D-06 - ErrMax= 1.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-10 BMatP= 6.91D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.609D-04-0.739D-03-0.801D-03 0.822D-02 0.131D-01-0.600D-01 - Coeff-Com: -0.143D+00 0.118D+01 - Coeff: 0.609D-04-0.739D-03-0.801D-03 0.822D-02 0.131D-01-0.600D-01 - Coeff: -0.143D+00 0.118D+01 - Gap= 0.446 Goal= None Shift= 0.000 - Gap= 0.446 Goal= None Shift= 0.000 - RMSDP=6.73D-07 MaxDP=7.08D-06 DE=-5.74D-09 OVMax= 1.32D-05 - - Cycle 9 Pass 1 IDiag 1: - E= -117.571881412565 Delta-E= -0.000000000458 Rises=F Damp=F - DIIS: error= 6.17D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -117.571881412565 IErMin= 9 ErrMin= 6.17D-07 - ErrMax= 6.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.69D-11 BMatP= 7.19D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.816D-05-0.650D-04-0.185D-03-0.226D-03 0.524D-02 0.704D-02 - Coeff-Com: -0.954D-01-0.437D-01 0.113D+01 - Coeff: 0.816D-05-0.650D-04-0.185D-03-0.226D-03 0.524D-02 0.704D-02 - Coeff: -0.954D-01-0.437D-01 0.113D+01 - Gap= 0.446 Goal= None Shift= 0.000 - Gap= 0.446 Goal= None Shift= 0.000 - RMSDP=2.09D-07 MaxDP=1.87D-06 DE=-4.58D-10 OVMax= 5.35D-06 - - Cycle 10 Pass 1 IDiag 1: - E= -117.571881412623 Delta-E= -0.000000000058 Rises=F Damp=F - DIIS: error= 1.82D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -117.571881412623 IErMin=10 ErrMin= 1.82D-07 - ErrMax= 1.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-11 BMatP= 8.69D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.867D-05 0.106D-03 0.121D-03-0.126D-02-0.829D-03 0.644D-02 - Coeff-Com: 0.253D-01-0.168D+00-0.157D-01 0.115D+01 - Coeff: -0.867D-05 0.106D-03 0.121D-03-0.126D-02-0.829D-03 0.644D-02 - Coeff: 0.253D-01-0.168D+00-0.157D-01 0.115D+01 - Gap= 0.446 Goal= None Shift= 0.000 - Gap= 0.446 Goal= None Shift= 0.000 - RMSDP=7.57D-08 MaxDP=6.97D-07 DE=-5.85D-11 OVMax= 2.03D-06 - - Cycle 11 Pass 1 IDiag 1: - E= -117.571881412631 Delta-E= -0.000000000008 Rises=F Damp=F - DIIS: error= 4.80D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -117.571881412631 IErMin=11 ErrMin= 4.80D-08 - ErrMax= 4.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-13 BMatP= 1.01D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.505D-06-0.842D-05-0.612D-06 0.153D-03-0.127D-03-0.195D-02 - Coeff-Com: 0.569D-02 0.236D-01-0.947D-01-0.154D+00 0.122D+01 - Coeff: 0.505D-06-0.842D-05-0.612D-06 0.153D-03-0.127D-03-0.195D-02 - Coeff: 0.569D-02 0.236D-01-0.947D-01-0.154D+00 0.122D+01 - Gap= 0.446 Goal= None Shift= 0.000 - Gap= 0.446 Goal= None Shift= 0.000 - RMSDP=2.75D-08 MaxDP=3.15D-07 DE=-7.99D-12 OVMax= 4.72D-07 - - Cycle 12 Pass 1 IDiag 1: - E= -117.571881412631 Delta-E= 0.000000000000 Rises=F Damp=F - DIIS: error= 5.41D-09 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=11 EnMin= -117.571881412631 IErMin=12 ErrMin= 5.41D-09 - ErrMax= 5.41D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.64D-15 BMatP= 5.17D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.161D-06-0.164D-05-0.355D-05 0.665D-05 0.724D-04 0.193D-03 - Coeff-Com: -0.197D-02-0.127D-03 0.226D-01-0.629D-02-0.250D+00 0.123D+01 - Coeff: 0.161D-06-0.164D-05-0.355D-05 0.665D-05 0.724D-04 0.193D-03 - Coeff: -0.197D-02-0.127D-03 0.226D-01-0.629D-02-0.250D+00 0.123D+01 - Gap= 0.446 Goal= None Shift= 0.000 - Gap= 0.446 Goal= None Shift= 0.000 - RMSDP=5.17D-09 MaxDP=6.47D-08 DE= 2.84D-13 OVMax= 3.87D-08 - - SCF Done: E(UHF) = -117.571881413 A.U. after 12 cycles - NFock= 12 Conv=0.52D-08 -V/T= 2.0023 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.173075610944D+02 PE=-4.173041628086D+02 EE= 1.101283326499D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:12:21 2021, MaxMem= 3355443200 cpu: 2.9 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:12:21 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l801.exe) - Windowed orbitals will be sorted by symmetry type. - ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 - ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - Largest valence mixing into a core orbital is 1.78D-04 - Largest core mixing into a valence orbital is 3.86D-05 - Largest valence mixing into a core orbital is 1.78D-04 - Largest core mixing into a valence orbital is 3.86D-05 - Range of M.O.s used for correlation: 4 71 - NBasis= 71 NAE= 13 NBE= 12 NFC= 3 NFV= 0 - NROrb= 68 NOA= 10 NOB= 9 NVA= 58 NVB= 59 - - **** Warning!!: The largest alpha MO coefficient is 0.39927664D+02 - - - **** Warning!!: The largest beta MO coefficient is 0.39927716D+02 - - Leave Link 801 at Sat Jun 26 11:12:22 2021, MaxMem= 3355443200 cpu: 0.9 - (Enter /Local/ce_dana/g09/l804.exe) - Open-shell transformation, MDV= 3355443200 ITran=4 ISComp=1. - Semi-Direct transformation. - ModeAB= 2 MOrb= 10 LenV= 3355073904 - LASXX= 1396660 LTotXX= 1396660 LenRXX= 1396660 - LTotAB= 1489710 MaxLAS= 1738080 LenRXY= 1738080 - NonZer= 2793320 LenScr= 4884992 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 8019732 - MaxDsk= -1 SrtSym= F ITran= 4 - DoSDTr: NPSUse= 10 - JobTyp=1 Pass 1: I= 1 to 10. - (rs|ai) integrals will be sorted in core. - Complete sort for first half transformation. - First half transformation complete. - Begin second half transformation for I= 10. - Begin second half transformation for I= 10. - Complete sort for second half transformation. - Second half transformation complete. - ModeAB= 2 MOrb= 9 LenV= 3355073904 - LASXX= 1271880 LTotXX= 1271880 LenRXX= 1564272 - LTotAB= 985536 MaxLAS= 1564272 LenRXY= 985536 - NonZer= 2543760 LenScr= 4577280 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 7127088 - MaxDsk= -1 SrtSym= F ITran= 4 - DoSDTr: NPSUse= 10 - JobTyp=2 Pass 1: I= 1 to 9. - (rs|ai) integrals will be sorted in core. - Complete sort for first half transformation. - First half transformation complete. - Complete sort for second half transformation. - Second half transformation complete. - SymMOI: orbitals are not symmetric. - Spin components of T(2) and E(2): - alpha-alpha T2 = 0.1677946504D-01 E2= -0.4608095149D-01 - alpha-beta T2 = 0.1084167022D+00 E2= -0.2994378802D+00 - beta-beta T2 = 0.1677946293D-01 E2= -0.4608094777D-01 - ANorm= 0.1068632598D+01 - E2 = -0.3915997794D+00 EUMP2 = -0.11796348119206D+03 - (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 - E(PUHF)= -0.11757188141D+03 E(PMP2)= -0.11796348119D+03 - Leave Link 804 at Sat Jun 26 11:12:23 2021, MaxMem= 3355443200 cpu: 8.8 - (Enter /Local/ce_dana/g09/l913.exe) - CIDS: MDV= 3355443200. - Frozen-core window: NFC= 3 NFV= 0. - IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 - Using original routines for 1st iteration, S=T. - Using DD4UQ or CC4UQ for 2nd and later iterations. - Keep R2 and R3 ints in memory in canonical form, NReq=7357041. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 2556 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - CCSD(T) - ======= - Iterations= 50 Convergence= 0.100D-06 - Iteration Nr. 1 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - E(PMP3)= -0.11799429235D+03 - MP4(R+Q)= 0.76935517D-02 - Maximum subspace dimension= 5 - Norm of the A-vectors is 6.3019267D-01 conv= 1.00D-05. - RLE energy= -0.4159754533 - E3= -0.30811157D-01 EUMP3= -0.11799429235D+03 - E4(DQ)= -0.30479810D-02 UMP4(DQ)= -0.11799734033D+03 - E4(SDQ)= -0.65513971D-02 UMP4(SDQ)= -0.11800084375D+03 - VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: - DE(Corr)= -0.41454715 E(Corr)= -117.98642856 - NORM(A)= 0.10797026D+01 - Iteration Nr. 2 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 2.0598198D-01 conv= 1.00D-05. - RLE energy= -0.4292944667 - DE(Corr)= -0.42637421 E(CORR)= -117.99825562 Delta=-1.18D-02 - NORM(A)= 0.10870542D+01 - Iteration Nr. 3 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 6.2378036D-02 conv= 1.00D-05. - RLE energy= -0.4299782149 - DE(Corr)= -0.42913123 E(CORR)= -118.00101264 Delta=-2.76D-03 - NORM(A)= 0.10886217D+01 - Iteration Nr. 4 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 1.8463137D-02 conv= 1.00D-05. - RLE energy= -0.4301941533 - DE(Corr)= -0.43008575 E(CORR)= -118.00196716 Delta=-9.55D-04 - NORM(A)= 0.10890507D+01 - Iteration Nr. 5 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 5.9278904D-03 conv= 1.00D-05. - RLE energy= -0.4302094195 - DE(Corr)= -0.43018921 E(CORR)= -118.00207062 Delta=-1.03D-04 - NORM(A)= 0.10891261D+01 - Iteration Nr. 6 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 1.6063711D-03 conv= 1.00D-05. - RLE energy= -0.4301903543 - DE(Corr)= -0.43019935 E(CORR)= -118.00208077 Delta=-1.01D-05 - NORM(A)= 0.10891249D+01 - Iteration Nr. 7 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 5.2632496D-04 conv= 1.00D-05. - RLE energy= -0.4301979346 - DE(Corr)= -0.43019797 E(CORR)= -118.00207939 Delta= 1.38D-06 - NORM(A)= 0.10891286D+01 - Iteration Nr. 8 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 1.5850765D-04 conv= 1.00D-05. - RLE energy= -0.4301974190 - DE(Corr)= -0.43019768 E(CORR)= -118.00207910 Delta= 2.91D-07 - NORM(A)= 0.10891287D+01 - Iteration Nr. 9 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 5.5763610D-05 conv= 1.00D-05. - RLE energy= -0.4301979894 - DE(Corr)= -0.43019796 E(CORR)= -118.00207937 Delta=-2.73D-07 - NORM(A)= 0.10891291D+01 - Iteration Nr. 10 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 2.0593356D-05 conv= 1.00D-05. - RLE energy= -0.4301981164 - DE(Corr)= -0.43019806 E(CORR)= -118.00207947 Delta=-1.03D-07 - NORM(A)= 0.10891293D+01 - Iteration Nr. 11 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 8.1669080D-06 conv= 1.00D-05. - RLE energy= -0.4301981841 - DE(Corr)= -0.43019816 E(CORR)= -118.00207957 Delta=-9.76D-08 - NORM(A)= 0.10891294D+01 - CI/CC converged in 11 iterations to DelEn=-9.76D-08 Conv= 1.00D-07 ErrA1= 8.17D-06 Conv= 1.00D-05 - Largest amplitude= 8.06D-02 - Time for triples= 68.76 seconds. - T4(CCSD)= -0.14587989D-01 - T5(CCSD)= 0.57197455D-03 - CCSD(T)= -0.11801609558D+03 - - S**2, projected HF & approx projected MPn energies after annihilation of - unwanted spin states (see manual for definitions): - - spins (S**2,0) (S**2,1) PUHF PMP2 PMP3 PMP4 - annihilated - s+1 0.75000 0.75000 -117.571881 -117.963481 -117.994292 - s+1,s+2 0.75000 0.75000 -117.571881 -117.963481 -117.994292 - s+1 to s+3 0.75000 0.75000 -117.571881 -117.963481 -117.994292 - s+1 to s+4 0.75000 0.75000 -117.571881 -117.963481 -117.994292 - s+1 to s+5 0.75000 0.75000 -117.571881 - s+1 to s+6 0.75000 0.75000 -117.571881 - - Discarding MO integrals. - Leave Link 913 at Sat Jun 26 11:13:19 2021, MaxMem= 3355443200 cpu: 174.3 - (Enter /Local/ce_dana/g09/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -11.24147 -11.22690 -11.22576 -1.06601 -0.93434 - Alpha occ. eigenvalues -- -0.75850 -0.64023 -0.58482 -0.56724 -0.52512 - Alpha occ. eigenvalues -- -0.49830 -0.49149 -0.35895 - Alpha virt. eigenvalues -- 0.08724 0.09303 0.10210 0.11204 0.12939 - Alpha virt. eigenvalues -- 0.13591 0.13844 0.16065 0.17667 0.18684 - Alpha virt. eigenvalues -- 0.21640 0.23044 0.23622 0.35169 0.36623 - Alpha virt. eigenvalues -- 0.36656 0.38308 0.43052 0.46001 0.51867 - Alpha virt. eigenvalues -- 0.57394 0.78749 0.83036 0.86989 0.90184 - Alpha virt. eigenvalues -- 0.91613 0.93680 0.98337 0.98544 1.01656 - Alpha virt. eigenvalues -- 1.07588 1.13262 1.15384 1.21372 1.22442 - Alpha virt. eigenvalues -- 1.25454 1.34901 1.37085 1.37794 1.44650 - Alpha virt. eigenvalues -- 1.45119 1.54198 1.63784 1.78127 2.00189 - Alpha virt. eigenvalues -- 2.01265 2.09285 2.21646 2.34992 2.37188 - Alpha virt. eigenvalues -- 2.41566 2.45181 2.52403 2.69138 2.88859 - Alpha virt. eigenvalues -- 3.54411 3.63589 3.79316 - Beta occ. eigenvalues -- -11.24147 -11.22690 -11.22576 -1.06601 -0.93434 - Beta occ. eigenvalues -- -0.75850 -0.64023 -0.58482 -0.56724 -0.52512 - Beta occ. eigenvalues -- -0.49149 -0.35895 - Beta virt. eigenvalues -- 0.08721 0.09290 0.09497 0.10213 0.11210 - Beta virt. eigenvalues -- 0.12939 0.13595 0.13844 0.16068 0.17667 - Beta virt. eigenvalues -- 0.18684 0.21640 0.23044 0.23622 0.35169 - Beta virt. eigenvalues -- 0.36623 0.36656 0.38308 0.43052 0.46001 - Beta virt. eigenvalues -- 0.51867 0.57394 0.78749 0.83036 0.86994 - Beta virt. eigenvalues -- 0.90185 0.93666 0.98337 0.98544 1.01656 - Beta virt. eigenvalues -- 1.07588 1.10801 1.13269 1.15384 1.21372 - Beta virt. eigenvalues -- 1.22442 1.25454 1.34901 1.37085 1.37794 - Beta virt. eigenvalues -- 1.44650 1.45119 1.54198 1.63784 1.78127 - Beta virt. eigenvalues -- 2.00189 2.01265 2.09285 2.21646 2.34992 - Beta virt. eigenvalues -- 2.37188 2.41566 2.45181 2.52403 2.69138 - Beta virt. eigenvalues -- 2.88859 3.54411 3.63589 3.79316 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 C 5.323504 0.242836 -0.035876 0.408614 0.415950 0.408609 - 2 C 0.242836 5.003001 0.632385 -0.033202 -0.096917 -0.033192 - 3 C -0.035876 0.632385 5.137758 -0.018485 0.039368 -0.018497 - 4 H 0.408614 -0.033202 -0.018485 0.491170 -0.022396 -0.033529 - 5 H 0.415950 -0.096917 0.039368 -0.022396 0.475705 -0.022395 - 6 H 0.408609 -0.033192 -0.018497 -0.033529 -0.022395 0.491171 - 7 H -0.009615 0.328139 0.001809 -0.001073 0.002512 -0.001072 - 8 H 0.000009 -0.000001 -0.000000 0.000000 -0.000000 -0.000000 - 9 H 0.012910 -0.045549 0.386335 0.000046 0.001629 0.000046 - 10 H 0.006920 -0.028322 0.384923 -0.000082 0.000068 -0.000082 - 7 8 9 10 - 1 C -0.009615 0.000009 0.012910 0.006920 - 2 C 0.328139 -0.000001 -0.045549 -0.028322 - 3 C 0.001809 -0.000000 0.386335 0.384923 - 4 H -0.001073 0.000000 0.000046 -0.000082 - 5 H 0.002512 -0.000000 0.001629 0.000068 - 6 H -0.001072 -0.000000 0.000046 -0.000082 - 7 H 0.467998 -0.000000 0.002608 -0.003016 - 8 H -0.000000 0.999983 0.000000 0.000000 - 9 H 0.002608 0.000000 0.457636 -0.021821 - 10 H -0.003016 0.000000 -0.021821 0.450885 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 C 0.000017 0.000001 -0.000007 0.000000 -0.000001 -0.000006 - 2 C 0.000001 0.000048 -0.000046 0.000000 -0.000002 -0.000002 - 3 C -0.000007 -0.000046 0.000048 -0.000000 0.000002 0.000004 - 4 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 - 5 H -0.000001 -0.000002 0.000002 -0.000000 0.000001 0.000001 - 6 H -0.000006 -0.000002 0.000004 -0.000000 0.000001 0.000003 - 7 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 - 8 H 0.000009 -0.000001 -0.000000 0.000000 -0.000000 -0.000000 - 9 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 - 10 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 - 7 8 9 10 - 1 C -0.000000 0.000009 0.000000 -0.000000 - 2 C -0.000000 -0.000001 0.000000 0.000000 - 3 C 0.000000 -0.000000 -0.000000 -0.000000 - 4 H -0.000000 0.000000 0.000000 0.000000 - 5 H 0.000000 -0.000000 -0.000000 -0.000000 - 6 H 0.000000 -0.000000 -0.000000 -0.000000 - 7 H 0.000000 -0.000000 -0.000000 -0.000000 - 8 H -0.000000 0.999983 0.000000 0.000000 - 9 H -0.000000 0.000000 -0.000000 0.000000 - 10 H -0.000000 0.000000 0.000000 -0.000000 - Mulliken charges and spin densities: - 1 2 - 1 C -0.773861 0.000012 - 2 C 0.030821 -0.000002 - 3 C -0.509720 -0.000000 - 4 H 0.208937 -0.000000 - 5 H 0.206475 -0.000000 - 6 H 0.208941 -0.000000 - 7 H 0.211710 0.000000 - 8 H 0.000010 0.999990 - 9 H 0.206159 -0.000000 - 10 H 0.210528 -0.000000 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 C -0.149498 1.000002 - 2 C 0.242531 -0.000002 - 3 C -0.093033 -0.000000 - Electronic spatial extent (au): = 425.5338 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -0.2641 Y= -0.2793 Z= -0.0642 Tot= 0.3897 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -22.4017 YY= -22.1462 ZZ= -20.5886 - XY= 1.3749 XZ= -0.4150 YZ= 0.7494 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= -0.6895 YY= -0.4340 ZZ= 1.1236 - XY= 1.3749 XZ= -0.4150 YZ= 0.7494 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 6.9528 YYY= -5.3001 ZZZ= 0.4974 XYY= 4.5143 - XXY= 1.9404 XXZ= -1.4307 XZZ= 3.7634 YZZ= -0.6892 - YYZ= 0.4679 XYZ= -0.0287 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -565.8554 YYYY= -143.5732 ZZZZ= -52.6687 XXXY= 26.2394 - XXXZ= -3.8970 YYYX= 21.7493 YYYZ= 1.5782 ZZZX= -3.3628 - ZZZY= 2.8921 XXYY= -115.6718 XXZZ= -102.8964 YYZZ= -33.8673 - XXYZ= -0.4368 YYXZ= -0.9890 ZZXY= 7.6887 - N-N= 7.229638765171D+01 E-N=-4.173041627739D+02 KE= 1.173075610944D+02 - Leave Link 601 at Sat Jun 26 11:13:19 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l9999.exe) - - Test job not archived. - 1\1\GINC-TECH-WN036\SP\UCCSD(T)-FC\6-31+(d')\C3H7(2)\ALONGD\26-Jun-202 - 1\0\\#P Geom=AllCheck Guess=TCheck SCRF=Check Test CCSD(T)/6-31+G(d')\ - \TS0\\0,2\C,0,0.3076146098,-0.7224858573,-0.2797364925\C,0,-0.24449938 - 34,-0.8217561235,1.1118864547\C,0,-1.5341125792,-0.7781607597,1.431620 - 5904\H,0,0.8884277117,-1.6151627956,-0.5374321582\H,0,-0.4878241171,-0 - .6076174793,-1.0198313352\H,0,0.9879602146,0.131323947,-0.3733532353\H - ,0,0.4892721571,-0.9384616437,1.9078569004\H,0,1.9673204027,6.24753492 - 79,-2.5149627187\H,0,-2.3044572301,-0.6630161356,0.6745748562\H,0,-1.8 - 68405786,-0.8557190802,2.4600431382\\Version=ES64L-G09RevD.01\State=2- - A\HF=-117.5718814\MP2=-117.9634812\MP3=-117.9942923\MP4D=-118.0050339\ - MP4DQ=-117.9973403\PUHF=-117.5718814\PMP2-0=-117.9634812\PMP3-0=-117.9 - 942923\MP4SDQ=-118.0008437\CCSD=-118.0020796\CCSD(T)=-118.0160956\S2=0 - .75\S2-1=0.75\S2A=0.75\RMSD=5.168e-09\PG=C01 [X(C3H7)]\\@ - - - ON INDUCTION, OR "WHY DO YOU BELIEVE THE SUN WILL RISE TOMORROW?": - - ... THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS - LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS - AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN. - - -- BERTRAND RUSSELL - Leave Link 9999 at Sat Jun 26 11:13:19 2021, MaxMem= 3355443200 cpu: 0.1 - Job cpu time: 0 days 0 hours 3 minutes 9.8 seconds. - File lengths (MBytes): RWF= 225 Int= 0 D2E= 0 Chk= 4 Scr= 1 - Normal termination of Gaussian 09 at Sat Jun 26 11:13:19 2021. - (Enter /Local/ce_dana/g09/l1.exe) - Link1: Proceeding to internal job step number 4. - ---------------------------------------------------------- - #P Geom=AllCheck Guess=TCheck SCRF=Check Test MP4SDQ/CBSB4 - ---------------------------------------------------------- - 1/5=1,6=100,7=10,8=5,11=1,29=7,38=1,40=1/1; - 2/12=2,40=1/2; - 3/5=13,11=9,14=-4,16=1,25=1,30=1,70=2,75=-5,116=-2/1,2,3; - 4/5=101/1; - 5/5=2,8=3,13=1,32=2,87=12/2,8; - 8/6=3,9=120000,10=1,87=12/1,4; - 9/5=4,87=12/13; - 6/7=2,8=2,9=2,10=2/1; - 99/5=1,9=1/99; - Leave Link 1 at Sat Jun 26 11:13:19 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l101.exe) - Structure from the checkpoint file: "check.chk" - --- - TS0 - --- - Charge = 0 Multiplicity = 2 - Redundant internal coordinates found in file. - C,0,0.3076146098,-0.7224858573,-0.2797364925 - C,0,-0.2444993834,-0.8217561235,1.1118864547 - C,0,-1.5341125792,-0.7781607597,1.4316205904 - H,0,0.8884277117,-1.6151627956,-0.5374321582 - H,0,-0.4878241171,-0.6076174793,-1.0198313352 - H,0,0.9879602146,0.131323947,-0.3733532353 - H,0,0.4892721571,-0.9384616437,1.9078569004 - H,0,1.9673204027,6.2475349279,-2.5149627187 - H,0,-2.3044572301,-0.6630161356,0.6745748562 - H,0,-1.868405786,-0.8557190802,2.4600431382 - Recover connectivity data from disk. - NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 12 12 12 1 1 1 1 1 1 1 - AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 0 1 1 1 1 1 1 1 - AtZEff= -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Sat Jun 26 11:13:20 2021, MaxMem= 3355443200 cpu: 0.7 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.307615 -0.722486 -0.279736 - 2 6 0 -0.244499 -0.821756 1.111886 - 3 6 0 -1.534113 -0.778161 1.431621 - 4 1 0 0.888428 -1.615163 -0.537432 - 5 1 0 -0.487824 -0.607617 -1.019831 - 6 1 0 0.987960 0.131324 -0.373353 - 7 1 0 0.489272 -0.938462 1.907857 - 8 1 0 1.967320 6.247535 -2.514963 - 9 1 0 -2.304457 -0.663016 0.674575 - 10 1 0 -1.868406 -0.855719 2.460043 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500433 0.000000 - 3 C 2.514717 1.329373 0.000000 - 4 H 1.095729 2.152503 3.232096 0.000000 - 5 H 1.092547 2.156220 2.670847 1.772548 0.000000 - 6 H 1.095731 2.152500 3.232019 1.756999 1.772543 - 7 H 2.205722 1.088857 2.084846 2.568402 3.104116 - 8 H 7.505468 8.247488 8.786123 8.179037 7.433456 - 9 H 2.781576 2.111840 1.086189 3.545428 2.484801 - 10 H 3.501315 2.110865 1.084168 4.142674 3.751944 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568472 0.000000 - 8 H 6.553905 8.566476 0.000000 - 9 H 3.545299 3.066232 8.727941 0.000000 - 10 H 4.142610 2.422891 9.482600 1.848018 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.82D-15 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.600797 -0.907129 0.204213 - 2 6 0 0.474876 -0.079846 -0.435967 - 3 6 0 1.203702 0.844185 0.182265 - 4 1 0 -0.373752 -1.976276 0.126756 - 5 1 0 -0.721622 -0.659741 1.261501 - 6 1 0 -1.564196 -0.754824 -0.295077 - 7 1 0 0.655329 -0.269160 -1.492946 - 8 1 0 -7.492613 2.037728 -0.199188 - 9 1 0 1.062083 1.069983 1.235245 - 10 1 0 1.968084 1.409029 -0.339360 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.2153494 5.1097902 4.2289583 - Leave Link 202 at Sat Jun 26 11:13:20 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: CBSB4 (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 92 symmetry adapted cartesian basis functions of A symmetry. - There are 92 symmetry adapted basis functions of A symmetry. - 92 basis functions, 145 primitive gaussians, 92 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.2963876517 Hartrees. - IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:13:20 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 92 RedAO= T EigKep= 1.34D-04 NBF= 92 - NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 - Leave Link 302 at Sat Jun 26 11:13:20 2021, MaxMem= 3355443200 cpu: 1.0 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:13:21 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Leave Link 401 at Sat Jun 26 11:13:21 2021, MaxMem= 3355443200 cpu: 0.3 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=19201517. - IVT= 32954 IEndB= 32954 NGot= 3355443200 MDV= 3337104685 - LenX= 3337104685 LenY= 3337095780 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -117.571881412631 - DIIS: error= 1.05D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -117.571881412631 IErMin= 1 ErrMin= 1.05D-02 - ErrMax= 1.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-02 BMatP= 5.03D-02 - IDIUse=3 WtCom= 8.95D-01 WtEn= 1.05D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.446 Goal= None Shift= 0.000 - Gap= 0.446 Goal= None Shift= 0.000 - GapD= 0.446 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. - RMSDP=3.31D-03 MaxDP=4.90D-02 OVMax= 1.58D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -117.580706729796 Delta-E= -0.008825317165 Rises=F Damp=F - DIIS: error= 9.90D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -117.580706729796 IErMin= 2 ErrMin= 9.90D-04 - ErrMax= 9.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.84D-04 BMatP= 5.03D-02 - IDIUse=3 WtCom= 9.90D-01 WtEn= 9.90D-03 - Coeff-Com: -0.126D+00 0.113D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.125D+00 0.112D+01 - Gap= 0.445 Goal= None Shift= 0.000 - Gap= 0.445 Goal= None Shift= 0.000 - RMSDP=3.56D-04 MaxDP=5.68D-03 DE=-8.83D-03 OVMax= 2.36D-03 - - Cycle 3 Pass 1 IDiag 1: - E= -117.580844664702 Delta-E= -0.000137934906 Rises=F Damp=F - DIIS: error= 7.15D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -117.580844664702 IErMin= 3 ErrMin= 7.15D-05 - ErrMax= 7.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-06 BMatP= 6.84D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.162D-01-0.160D+00 0.114D+01 - Coeff: 0.162D-01-0.160D+00 0.114D+01 - Gap= 0.445 Goal= None Shift= 0.000 - Gap= 0.445 Goal= None Shift= 0.000 - RMSDP=3.83D-05 MaxDP=6.36D-04 DE=-1.38D-04 OVMax= 4.36D-04 - - Cycle 4 Pass 1 IDiag 1: - E= -117.580845557447 Delta-E= -0.000000892745 Rises=F Damp=F - DIIS: error= 1.91D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -117.580845557447 IErMin= 4 ErrMin= 1.91D-05 - ErrMax= 1.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-07 BMatP= 1.96D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.612D-02-0.587D-01 0.281D+00 0.772D+00 - Coeff: 0.612D-02-0.587D-01 0.281D+00 0.772D+00 - Gap= 0.445 Goal= None Shift= 0.000 - Gap= 0.445 Goal= None Shift= 0.000 - RMSDP=5.42D-06 MaxDP=6.42D-05 DE=-8.93D-07 OVMax= 5.88D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -117.580845626455 Delta-E= -0.000000069008 Rises=F Damp=F - DIIS: error= 9.28D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -117.580845626455 IErMin= 5 ErrMin= 9.28D-06 - ErrMax= 9.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-08 BMatP= 2.42D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.200D-02 0.193D-01-0.123D+00-0.119D+00 0.122D+01 - Coeff: -0.200D-02 0.193D-01-0.123D+00-0.119D+00 0.122D+01 - Gap= 0.445 Goal= None Shift= 0.000 - Gap= 0.445 Goal= None Shift= 0.000 - RMSDP=3.14D-06 MaxDP=3.38D-05 DE=-6.90D-08 OVMax= 8.93D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -117.580845639653 Delta-E= -0.000000013199 Rises=F Damp=F - DIIS: error= 2.62D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -117.580845639653 IErMin= 6 ErrMin= 2.62D-06 - ErrMax= 2.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-09 BMatP= 1.47D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.697D-03 0.674D-02-0.376D-01-0.100D+00 0.271D+00 0.860D+00 - Coeff: -0.697D-03 0.674D-02-0.376D-01-0.100D+00 0.271D+00 0.860D+00 - Gap= 0.445 Goal= None Shift= 0.000 - Gap= 0.445 Goal= None Shift= 0.000 - RMSDP=6.96D-07 MaxDP=8.10D-06 DE=-1.32D-08 OVMax= 1.54D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -117.580845641032 Delta-E= -0.000000001378 Rises=F Damp=F - DIIS: error= 9.24D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -117.580845641032 IErMin= 7 ErrMin= 9.24D-07 - ErrMax= 9.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-10 BMatP= 3.18D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.344D-03-0.334D-02 0.224D-01 0.576D-02-0.169D+00-0.134D+00 - Coeff-Com: 0.128D+01 - Coeff: 0.344D-03-0.334D-02 0.224D-01 0.576D-02-0.169D+00-0.134D+00 - Coeff: 0.128D+01 - Gap= 0.445 Goal= None Shift= 0.000 - Gap= 0.445 Goal= None Shift= 0.000 - RMSDP=4.43D-07 MaxDP=6.23D-06 DE=-1.38D-09 OVMax= 1.50D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -117.580845641351 Delta-E= -0.000000000319 Rises=F Damp=F - DIIS: error= 2.98D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -117.580845641351 IErMin= 8 ErrMin= 2.98D-07 - ErrMax= 2.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-11 BMatP= 3.44D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.270D-04-0.261D-03 0.124D-02 0.562D-02 0.442D-02-0.117D+00 - Coeff-Com: -0.896D-01 0.120D+01 - Coeff: 0.270D-04-0.261D-03 0.124D-02 0.562D-02 0.442D-02-0.117D+00 - Coeff: -0.896D-01 0.120D+01 - Gap= 0.445 Goal= None Shift= 0.000 - Gap= 0.445 Goal= None Shift= 0.000 - RMSDP=1.18D-07 MaxDP=1.39D-06 DE=-3.19D-10 OVMax= 3.82D-06 - - Cycle 9 Pass 1 IDiag 1: - E= -117.580845641376 Delta-E= -0.000000000026 Rises=F Damp=F - DIIS: error= 6.57D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -117.580845641376 IErMin= 9 ErrMin= 6.57D-08 - ErrMax= 6.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-12 BMatP= 3.55D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.253D-04 0.246D-03-0.162D-02-0.159D-02 0.131D-01 0.150D-01 - Coeff-Com: -0.591D-01-0.154D+00 0.119D+01 - Coeff: -0.253D-04 0.246D-03-0.162D-02-0.159D-02 0.131D-01 0.150D-01 - Coeff: -0.591D-01-0.154D+00 0.119D+01 - Gap= 0.445 Goal= None Shift= 0.000 - Gap= 0.445 Goal= None Shift= 0.000 - RMSDP=4.15D-08 MaxDP=6.49D-07 DE=-2.58D-11 OVMax= 6.60D-07 - - Cycle 10 Pass 1 IDiag 1: - E= -117.580845641377 Delta-E= -0.000000000001 Rises=F Damp=F - DIIS: error= 1.01D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -117.580845641377 IErMin=10 ErrMin= 1.01D-08 - ErrMax= 1.01D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.51D-14 BMatP= 1.28D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.517D-06 0.437D-05 0.104D-04-0.230D-03-0.704D-03 0.398D-02 - Coeff-Com: 0.920D-02-0.562D-01-0.776D-01 0.112D+01 - Coeff: -0.517D-06 0.437D-05 0.104D-04-0.230D-03-0.704D-03 0.398D-02 - Coeff: 0.920D-02-0.562D-01-0.776D-01 0.112D+01 - Gap= 0.445 Goal= None Shift= 0.000 - Gap= 0.445 Goal= None Shift= 0.000 - RMSDP=7.67D-09 MaxDP=8.78D-08 DE=-9.95D-13 OVMax= 1.12D-07 - - SCF Done: E(UHF) = -117.580845641 A.U. after 10 cycles - NFock= 10 Conv=0.77D-08 -V/T= 2.0022 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.173212284584D+02 PE=-4.173486500125D+02 EE= 1.101501882611D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:13:21 2021, MaxMem= 3355443200 cpu: 3.5 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:13:21 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l801.exe) - Windowed orbitals will be sorted by symmetry type. - ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 - ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - Largest valence mixing into a core orbital is 1.79D-04 - Largest core mixing into a valence orbital is 3.89D-05 - Largest valence mixing into a core orbital is 1.79D-04 - Largest core mixing into a valence orbital is 3.89D-05 - Range of M.O.s used for correlation: 4 92 - NBasis= 92 NAE= 13 NBE= 12 NFC= 3 NFV= 0 - NROrb= 89 NOA= 10 NOB= 9 NVA= 79 NVB= 80 - - **** Warning!!: The largest alpha MO coefficient is 0.39843754D+02 - - - **** Warning!!: The largest beta MO coefficient is 0.39843805D+02 - - Leave Link 801 at Sat Jun 26 11:13:22 2021, MaxMem= 3355443200 cpu: 0.9 - (Enter /Local/ce_dana/g09/l804.exe) - Open-shell transformation, MDV= 3355443200 ITran=3 ISComp=1. - Semi-Direct transformation. - ModeAB= 4 MOrb= 10 LenV= 3354986172 - LASXX= 799330 LTotXX= 799330 LenRXX= 1623955 - LTotAB= 824625 MaxLAS= 3674810 LenRXY= 0 - NonZer= 2423285 LenScr= 4359168 LnRSAI= 3674810 - LnScr1= 6287360 LExtra= 0 Total= 15945293 - MaxDsk= -1 SrtSym= T ITran= 3 - DoSDTr: NPSUse= 10 - JobTyp=1 Pass 1: I= 1 to 10. - (rs|ai) integrals will be sorted in core. - Complete sort for first half transformation. - First half transformation complete. - Begin second half transformation for I= 10. - Complete sort for second half transformation. - Second half transformation complete. - ModeAB= 4 MOrb= 9 LenV= 3354986172 - LASXX= 658746 LTotXX= 658746 LenRXX= 800946 - LTotAB= 142200 MaxLAS= 3307329 LenRXY= 0 - NonZer= 1459692 LenScr= 2918400 LnRSAI= 3307329 - LnScr1= 5668864 LExtra= 0 Total= 12695539 - MaxDsk= -1 SrtSym= T ITran= 3 - DoSDTr: NPSUse= 10 - JobTyp=2 Pass 1: I= 1 to 9. - (rs|ai) integrals will be sorted in core. - Complete sort for first half transformation. - First half transformation complete. - Complete sort for second half transformation. - Second half transformation complete. - SymMOI: orbitals are not symmetric. - Spin components of T(2) and E(2): - alpha-alpha T2 = 0.1750195205D-01 E2= -0.4828166996D-01 - alpha-beta T2 = 0.1166462416D+00 E2= -0.3333788040D+00 - beta-beta T2 = 0.1750177570D-01 E2= -0.4828114828D-01 - ANorm= 0.1073149556D+01 - E2 = -0.4299416222D+00 EUMP2 = -0.11801078726363D+03 - (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 - E(PUHF)= -0.11758084564D+03 E(PMP2)= -0.11801078726D+03 - Leave Link 804 at Sat Jun 26 11:13:24 2021, MaxMem= 3355443200 cpu: 18.0 - (Enter /Local/ce_dana/g09/l913.exe) - CIDS: MDV= 3355443200. - Frozen-core window: NFC= 3 NFV= 0. - IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 - Using original routines for 1st iteration, S=T. - Using DD4UQ or CC4UQ for 2nd and later iterations. - Keep R2 and R3 ints in memory in canonical form, NReq=19126960. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - UMP4 with singles,doubles and quadruples - ======================================== - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - E(PMP3)= -0.11804547603D+03 - MP4(R+Q)= 0.92903167D-02 - E3= -0.34688770D-01 EUMP3= -0.11804547603D+03 - E4(DQ)= -0.20417394D-02 UMP4(DQ)= -0.11804751777D+03 - E4(SDQ)= -0.49684838D-02 UMP4(SDQ)= -0.11805044452D+03 - VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: - E(VAR1)= -0.11798429322D+03 E(CISD,4)= -0.11799453420D+03 - Largest amplitude= 5.57D-02 - - S**2, projected HF & approx projected MPn energies after annihilation of - unwanted spin states (see manual for definitions): - - spins (S**2,0) (S**2,1) PUHF PMP2 PMP3 PMP4 - annihilated - s+1 0.75000 0.75000 -117.580846 -118.010787 -118.045476 - s+1,s+2 0.75000 0.75000 -117.580846 -118.010787 -118.045476 - s+1 to s+3 0.75000 0.75000 -117.580846 -118.010787 -118.045476 - s+1 to s+4 0.75000 0.75000 -117.580846 -118.010787 -118.045476 - s+1 to s+5 0.75000 0.75000 -117.580846 - s+1 to s+6 0.75000 0.75000 -117.580846 - - Discarding MO integrals. - Leave Link 913 at Sat Jun 26 11:13:29 2021, MaxMem= 3355443200 cpu: 11.2 - (Enter /Local/ce_dana/g09/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -11.24142 -11.22750 -11.22512 -1.06588 -0.93437 - Alpha occ. eigenvalues -- -0.75792 -0.63908 -0.58375 -0.56635 -0.52398 - Alpha occ. eigenvalues -- -0.49833 -0.49005 -0.35893 - Alpha virt. eigenvalues -- 0.08600 0.09261 0.10166 0.11125 0.12866 - Alpha virt. eigenvalues -- 0.13541 0.13784 0.16026 0.17537 0.18642 - Alpha virt. eigenvalues -- 0.21570 0.23012 0.23517 0.35156 0.36419 - Alpha virt. eigenvalues -- 0.36485 0.38206 0.42995 0.45832 0.51660 - Alpha virt. eigenvalues -- 0.57368 0.77440 0.82167 0.85945 0.88390 - Alpha virt. eigenvalues -- 0.91604 0.92479 0.94240 0.97794 1.00474 - Alpha virt. eigenvalues -- 1.05536 1.06643 1.09192 1.13021 1.14931 - Alpha virt. eigenvalues -- 1.18271 1.20685 1.27536 1.31209 1.34828 - Alpha virt. eigenvalues -- 1.36370 1.38594 1.49259 1.49260 1.49261 - Alpha virt. eigenvalues -- 1.49356 1.58395 1.68418 1.72393 1.84150 - Alpha virt. eigenvalues -- 1.86683 1.92468 1.96786 2.02380 2.02992 - Alpha virt. eigenvalues -- 2.04381 2.07698 2.09390 2.16934 2.21221 - Alpha virt. eigenvalues -- 2.21392 2.32705 2.41461 2.44691 2.47960 - Alpha virt. eigenvalues -- 2.53814 2.64741 2.67610 2.68140 2.79259 - Alpha virt. eigenvalues -- 2.90651 2.95329 3.02370 3.07929 3.19373 - Alpha virt. eigenvalues -- 3.47577 3.59696 3.77105 4.05220 - Beta occ. eigenvalues -- -11.24142 -11.22750 -11.22512 -1.06588 -0.93437 - Beta occ. eigenvalues -- -0.75792 -0.63908 -0.58375 -0.56635 -0.52398 - Beta occ. eigenvalues -- -0.49005 -0.35893 - Beta virt. eigenvalues -- 0.08597 0.09249 0.09491 0.10169 0.11131 - Beta virt. eigenvalues -- 0.12866 0.13545 0.13784 0.16029 0.17537 - Beta virt. eigenvalues -- 0.18642 0.21570 0.23012 0.23517 0.35156 - Beta virt. eigenvalues -- 0.36420 0.36485 0.38206 0.42995 0.45832 - Beta virt. eigenvalues -- 0.51660 0.57368 0.77440 0.82167 0.85950 - Beta virt. eigenvalues -- 0.88390 0.92463 0.94239 0.97794 1.00474 - Beta virt. eigenvalues -- 1.05535 1.06634 1.09192 1.10810 1.13021 - Beta virt. eigenvalues -- 1.14931 1.18271 1.20685 1.27537 1.31209 - Beta virt. eigenvalues -- 1.34828 1.36370 1.38594 1.49355 1.58395 - Beta virt. eigenvalues -- 1.62347 1.62347 1.62348 1.68418 1.72393 - Beta virt. eigenvalues -- 1.84150 1.86683 1.92468 1.96786 2.02380 - Beta virt. eigenvalues -- 2.02992 2.04381 2.07698 2.09390 2.16934 - Beta virt. eigenvalues -- 2.21221 2.21392 2.32705 2.41461 2.44691 - Beta virt. eigenvalues -- 2.47960 2.53814 2.64741 2.67610 2.68140 - Beta virt. eigenvalues -- 2.79259 2.90651 2.95329 3.02370 3.07929 - Beta virt. eigenvalues -- 3.19373 3.47577 3.59696 3.77105 4.05220 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 C 4.718136 0.341329 -0.018390 0.402795 0.422161 0.402790 - 2 C 0.341329 4.843574 0.694920 -0.025339 -0.066840 -0.025338 - 3 C -0.018390 0.694920 4.797728 -0.000380 0.023184 -0.000382 - 4 H 0.402795 -0.025339 -0.000380 0.575533 -0.021681 -0.031143 - 5 H 0.422161 -0.066840 0.023184 -0.021681 0.559211 -0.021680 - 6 H 0.402790 -0.025338 -0.000382 -0.031143 -0.021680 0.575536 - 7 H -0.001719 0.337150 0.015721 -0.001739 0.002672 -0.001738 - 8 H 0.000009 -0.000001 -0.000000 0.000000 -0.000000 -0.000000 - 9 H 0.007398 -0.030348 0.402739 0.000041 0.000891 0.000041 - 10 H 0.004478 0.012192 0.369615 -0.000090 0.000099 -0.000090 - 7 8 9 10 - 1 C -0.001719 0.000009 0.007398 0.004478 - 2 C 0.337150 -0.000001 -0.030348 0.012192 - 3 C 0.015721 -0.000000 0.402739 0.369615 - 4 H -0.001739 0.000000 0.000041 -0.000090 - 5 H 0.002672 -0.000000 0.000891 0.000099 - 6 H -0.001738 -0.000000 0.000041 -0.000090 - 7 H 0.535521 -0.000000 0.002591 -0.004810 - 8 H -0.000000 0.999982 0.000000 0.000000 - 9 H 0.002591 0.000000 0.533339 -0.025065 - 10 H -0.004810 0.000000 -0.025065 0.529353 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 C 0.000022 0.000003 -0.000012 0.000000 -0.000002 -0.000008 - 2 C 0.000003 0.000049 -0.000050 0.000000 -0.000002 -0.000002 - 3 C -0.000012 -0.000050 0.000056 -0.000000 0.000002 0.000005 - 4 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 - 5 H -0.000002 -0.000002 0.000002 -0.000000 0.000001 0.000001 - 6 H -0.000008 -0.000002 0.000005 -0.000000 0.000001 0.000004 - 7 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 - 8 H 0.000009 -0.000001 -0.000000 0.000000 -0.000000 -0.000000 - 9 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 - 10 H 0.000000 0.000001 -0.000001 0.000000 -0.000000 -0.000000 - 7 8 9 10 - 1 C -0.000000 0.000009 0.000000 0.000000 - 2 C -0.000000 -0.000001 0.000000 0.000001 - 3 C 0.000000 -0.000000 -0.000000 -0.000001 - 4 H -0.000000 0.000000 0.000000 0.000000 - 5 H 0.000000 -0.000000 -0.000000 -0.000000 - 6 H 0.000000 -0.000000 -0.000000 -0.000000 - 7 H 0.000000 -0.000000 -0.000000 -0.000000 - 8 H -0.000000 0.999982 0.000000 0.000000 - 9 H -0.000000 0.000000 -0.000000 0.000000 - 10 H -0.000000 0.000000 0.000000 -0.000000 - Mulliken charges and spin densities: - 1 2 - 1 C -0.278987 0.000012 - 2 C -0.081299 -0.000002 - 3 C -0.284755 -0.000000 - 4 H 0.102002 -0.000000 - 5 H 0.101984 -0.000000 - 6 H 0.102005 -0.000000 - 7 H 0.116351 0.000000 - 8 H 0.000010 0.999990 - 9 H 0.108372 -0.000000 - 10 H 0.114317 -0.000000 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 C 0.027013 1.000002 - 2 C 0.035052 -0.000002 - 3 C -0.062065 -0.000000 - Electronic spatial extent (au): = 425.5015 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -0.2840 Y= -0.2961 Z= -0.0569 Tot= 0.4142 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -22.3723 YY= -22.1111 ZZ= -20.6096 - XY= 1.3469 XZ= -0.4149 YZ= 0.7168 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= -0.6746 YY= -0.4134 ZZ= 1.0881 - XY= 1.3469 XZ= -0.4149 YZ= 0.7168 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 6.9286 YYY= -5.3337 ZZZ= 0.4877 XYY= 4.4166 - XXY= 1.8205 XXZ= -1.3867 XZZ= 3.7417 YZZ= -0.7202 - YYZ= 0.4760 XYZ= -0.0322 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -565.9922 YYYY= -143.6581 ZZZZ= -52.8874 XXXY= 26.0707 - XXXZ= -3.8574 YYYX= 21.7234 YYYZ= 1.4960 ZZZX= -3.3859 - ZZZY= 2.8852 XXYY= -115.7103 XXZZ= -102.9911 YYZZ= -33.9461 - XXYZ= -0.4854 YYXZ= -1.0024 ZZXY= 7.6683 - N-N= 7.229638765171D+01 E-N=-4.173486493158D+02 KE= 1.173212284584D+02 - Leave Link 601 at Sat Jun 26 11:13:29 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l9999.exe) - - Test job not archived. - 1\1\GINC-TECH-WN036\SP\UMP4SDQ-FC\CBSB4\C3H7(2)\ALONGD\26-Jun-2021\0\\ - #P Geom=AllCheck Guess=TCheck SCRF=Check Test MP4SDQ/CBSB4\\TS0\\0,2\C - ,0,0.3076146098,-0.7224858573,-0.2797364925\C,0,-0.2444993834,-0.82175 - 61235,1.1118864547\C,0,-1.5341125792,-0.7781607597,1.4316205904\H,0,0. - 8884277117,-1.6151627956,-0.5374321582\H,0,-0.4878241171,-0.6076174793 - ,-1.0198313352\H,0,0.9879602146,0.131323947,-0.3733532353\H,0,0.489272 - 1571,-0.9384616437,1.9078569004\H,0,1.9673204027,6.2475349279,-2.51496 - 27187\H,0,-2.3044572301,-0.6630161356,0.6745748562\H,0,-1.868405786,-0 - .8557190802,2.4600431382\\Version=ES64L-G09RevD.01\State=2-A\HF=-117.5 - 808456\MP2=-118.0107873\MP3=-118.045476\MP4D=-118.0568081\MP4DQ=-118.0 - 475178\MP4SDQ=-118.0504445\PUHF=-117.5808456\PMP2-0=-118.0107873\PMP3- - 0=-118.045476\S2=0.75\S2-1=0.75\S2A=0.75\RMSD=7.665e-09\PG=C01 [X(C3H7 - )]\\@ - - - DEFINE YOUR TERMS, YOU WILL PERMIT ME AGAIN TO SAY, - OR WE SHALL NEVER UNDERSTAND ONE ANOTHER. - - -- VOLTAIRE - Leave Link 9999 at Sat Jun 26 11:13:29 2021, MaxMem= 3355443200 cpu: 0.1 - Job cpu time: 0 days 0 hours 0 minutes 36.6 seconds. - File lengths (MBytes): RWF= 225 Int= 0 D2E= 0 Chk= 4 Scr= 1 - Normal termination of Gaussian 09 at Sat Jun 26 11:13:29 2021. - (Enter /Local/ce_dana/g09/l1.exe) - Link1: Proceeding to internal job step number 5. - ---------------------------------------------------------------------- - #P Geom=AllCheck Guess=TCheck SCRF=Check Test MP2/CBSB3 CBSExtrap=(NMi - n=10,MinPop) - ---------------------------------------------------------------------- - 1/5=1,6=100,7=10,8=5,11=1,29=7,38=1,40=1/1; - 2/12=2,40=1/2; - 3/5=12,11=9,14=-4,16=1,25=1,30=1,70=2,75=-5,116=-2/1,2,3; - 4/5=101/1; - 5/5=2,8=3,13=1,32=2,87=12/2,8; - 8/10=1,87=12/1; - 9/16=-3,75=2,81=10,83=4,87=12/6,4; - 6/7=2,8=2,9=2,10=2/1; - 99/5=1,9=1/99; - Leave Link 1 at Sat Jun 26 11:13:29 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l101.exe) - Structure from the checkpoint file: "check.chk" - --- - TS0 - --- - Charge = 0 Multiplicity = 2 - Redundant internal coordinates found in file. - C,0,0.3076146098,-0.7224858573,-0.2797364925 - C,0,-0.2444993834,-0.8217561235,1.1118864547 - C,0,-1.5341125792,-0.7781607597,1.4316205904 - H,0,0.8884277117,-1.6151627956,-0.5374321582 - H,0,-0.4878241171,-0.6076174793,-1.0198313352 - H,0,0.9879602146,0.131323947,-0.3733532353 - H,0,0.4892721571,-0.9384616437,1.9078569004 - H,0,1.9673204027,6.2475349279,-2.5149627187 - H,0,-2.3044572301,-0.6630161356,0.6745748562 - H,0,-1.868405786,-0.8557190802,2.4600431382 - Recover connectivity data from disk. - NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 12 12 12 1 1 1 1 1 1 1 - AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 0 1 1 1 1 1 1 1 - AtZEff= -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Sat Jun 26 11:13:30 2021, MaxMem= 3355443200 cpu: 0.8 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.307615 -0.722486 -0.279736 - 2 6 0 -0.244499 -0.821756 1.111886 - 3 6 0 -1.534113 -0.778161 1.431621 - 4 1 0 0.888428 -1.615163 -0.537432 - 5 1 0 -0.487824 -0.607617 -1.019831 - 6 1 0 0.987960 0.131324 -0.373353 - 7 1 0 0.489272 -0.938462 1.907857 - 8 1 0 1.967320 6.247535 -2.514963 - 9 1 0 -2.304457 -0.663016 0.674575 - 10 1 0 -1.868406 -0.855719 2.460043 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500433 0.000000 - 3 C 2.514717 1.329373 0.000000 - 4 H 1.095729 2.152503 3.232096 0.000000 - 5 H 1.092547 2.156220 2.670847 1.772548 0.000000 - 6 H 1.095731 2.152500 3.232019 1.756999 1.772543 - 7 H 2.205722 1.088857 2.084846 2.568402 3.104116 - 8 H 7.505468 8.247488 8.786123 8.179037 7.433456 - 9 H 2.781576 2.111840 1.086189 3.545428 2.484801 - 10 H 3.501315 2.110865 1.084168 4.142674 3.751944 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.568472 0.000000 - 8 H 6.553905 8.566476 0.000000 - 9 H 3.545299 3.066232 8.727941 0.000000 - 10 H 4.142610 2.422891 9.482600 1.848018 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.26D-15 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.600797 -0.907129 0.204213 - 2 6 0 0.474876 -0.079846 -0.435967 - 3 6 0 1.203702 0.844185 0.182265 - 4 1 0 -0.373752 -1.976276 0.126756 - 5 1 0 -0.721622 -0.659741 1.261501 - 6 1 0 -1.564196 -0.754824 -0.295077 - 7 1 0 0.655329 -0.269160 -1.492946 - 8 1 0 -7.492613 2.037728 -0.199188 - 9 1 0 1.062083 1.069983 1.235245 - 10 1 0 1.968084 1.409029 -0.339360 - --------------------------------------------------------------------- - Rotational constants (GHZ): 13.2153494 5.1097902 4.2289583 - Leave Link 202 at Sat Jun 26 11:13:30 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: CBSB3 (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 187 symmetry adapted cartesian basis functions of A symmetry. - There are 172 symmetry adapted basis functions of A symmetry. - 172 basis functions, 240 primitive gaussians, 187 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 72.2963876517 Hartrees. - IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:13:30 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 172 RedAO= T EigKep= 4.52D-05 NBF= 172 - NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 - Leave Link 302 at Sat Jun 26 11:13:30 2021, MaxMem= 3355443200 cpu: 1.4 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:13:30 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Leave Link 401 at Sat Jun 26 11:13:30 2021, MaxMem= 3355443200 cpu: 0.6 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=224806103. - IVT= 114099 IEndB= 114099 NGot= 3355443200 MDV= 3133959340 - LenX= 3133959340 LenY= 3133923930 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -117.605105429228 - DIIS: error= 1.24D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -117.605105429228 IErMin= 1 ErrMin= 1.24D-02 - ErrMax= 1.24D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.12D-02 BMatP= 9.12D-02 - IDIUse=3 WtCom= 8.76D-01 WtEn= 1.24D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.574 Goal= None Shift= 0.000 - Gap= 0.574 Goal= None Shift= 0.000 - GapD= 0.574 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. - RMSDP=2.57D-03 MaxDP=7.52D-02 OVMax= 2.78D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -117.613109507033 Delta-E= -0.008004077805 Rises=F Damp=F - DIIS: error= 1.53D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -117.613109507033 IErMin= 2 ErrMin= 1.53D-03 - ErrMax= 1.53D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-04 BMatP= 9.12D-02 - IDIUse=3 WtCom= 9.85D-01 WtEn= 1.53D-02 - Coeff-Com: -0.580D-01 0.106D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.571D-01 0.106D+01 - Gap= 0.400 Goal= None Shift= 0.000 - Gap= 0.379 Goal= None Shift= 0.000 - RMSDP=3.55D-04 MaxDP=1.00D-02 DE=-8.00D-03 OVMax= 8.43D-03 - - Cycle 3 Pass 1 IDiag 1: - E= -117.613258774708 Delta-E= -0.000149267675 Rises=F Damp=F - DIIS: error= 3.80D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -117.613258774708 IErMin= 3 ErrMin= 3.80D-04 - ErrMax= 3.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-05 BMatP= 5.54D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.80D-03 - Coeff-Com: -0.549D-02 0.329D-01 0.973D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.547D-02 0.328D-01 0.973D+00 - Gap= 0.402 Goal= None Shift= 0.000 - Gap= 0.380 Goal= None Shift= 0.000 - RMSDP=4.34D-05 MaxDP=1.78D-03 DE=-1.49D-04 OVMax= 2.10D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -117.613267122444 Delta-E= -0.000008347737 Rises=F Damp=F - DIIS: error= 1.62D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -117.613267122444 IErMin= 4 ErrMin= 1.62D-04 - ErrMax= 1.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-06 BMatP= 2.02D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.62D-03 - Coeff-Com: 0.334D-02-0.686D-01 0.170D+00 0.896D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.333D-02-0.685D-01 0.169D+00 0.896D+00 - Gap= 0.401 Goal= None Shift= 0.000 - Gap= 0.380 Goal= None Shift= 0.000 - RMSDP=1.14D-05 MaxDP=6.01D-04 DE=-8.35D-06 OVMax= 7.88D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -117.613268242379 Delta-E= -0.000001119935 Rises=F Damp=F - DIIS: error= 6.12D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -117.613268242379 IErMin= 5 ErrMin= 6.12D-05 - ErrMax= 6.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.09D-08 BMatP= 2.65D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.167D-03 0.613D-02-0.575D-01-0.995D-01 0.115D+01 - Coeff: -0.167D-03 0.613D-02-0.575D-01-0.995D-01 0.115D+01 - Gap= 0.401 Goal= None Shift= 0.000 - Gap= 0.380 Goal= None Shift= 0.000 - RMSDP=2.99D-06 MaxDP=1.55D-04 DE=-1.12D-06 OVMax= 2.72D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -117.613268307923 Delta-E= -0.000000065544 Rises=F Damp=F - DIIS: error= 1.53D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -117.613268307923 IErMin= 6 ErrMin= 1.53D-05 - ErrMax= 1.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-08 BMatP= 9.09D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.253D-03 0.587D-02-0.254D-01-0.780D-01 0.288D+00 0.810D+00 - Coeff: -0.253D-03 0.587D-02-0.254D-01-0.780D-01 0.288D+00 0.810D+00 - Gap= 0.401 Goal= None Shift= 0.000 - Gap= 0.380 Goal= None Shift= 0.000 - RMSDP=5.93D-07 MaxDP=4.03D-05 DE=-6.55D-08 OVMax= 4.91D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -117.613268312707 Delta-E= -0.000000004784 Rises=F Damp=F - DIIS: error= 5.10D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -117.613268312707 IErMin= 7 ErrMin= 5.10D-06 - ErrMax= 5.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.68D-10 BMatP= 1.19D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.336D-04-0.965D-03 0.699D-02 0.168D-01-0.136D+00-0.132D-01 - Coeff-Com: 0.113D+01 - Coeff: 0.336D-04-0.965D-03 0.699D-02 0.168D-01-0.136D+00-0.132D-01 - Coeff: 0.113D+01 - Gap= 0.401 Goal= None Shift= 0.000 - Gap= 0.380 Goal= None Shift= 0.000 - RMSDP=2.60D-07 MaxDP=2.03D-05 DE=-4.78D-09 OVMax= 1.85D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -117.613268313146 Delta-E= -0.000000000439 Rises=F Damp=F - DIIS: error= 6.21D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -117.613268313146 IErMin= 8 ErrMin= 6.21D-07 - ErrMax= 6.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-11 BMatP= 8.68D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.159D-04-0.390D-03 0.200D-02 0.580D-02-0.293D-01-0.274D-01 - Coeff-Com: 0.771D-01 0.972D+00 - Coeff: 0.159D-04-0.390D-03 0.200D-02 0.580D-02-0.293D-01-0.274D-01 - Coeff: 0.771D-01 0.972D+00 - Gap= 0.401 Goal= None Shift= 0.000 - Gap= 0.380 Goal= None Shift= 0.000 - RMSDP=3.45D-08 MaxDP=3.11D-06 DE=-4.39D-10 OVMax= 2.58D-06 - - Cycle 9 Pass 1 IDiag 1: - E= -117.613268313166 Delta-E= -0.000000000021 Rises=F Damp=F - DIIS: error= 1.09D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -117.613268313166 IErMin= 9 ErrMin= 1.09D-07 - ErrMax= 1.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-12 BMatP= 3.33D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.279D-05 0.778D-04-0.518D-03-0.131D-02 0.863D-02 0.125D-01 - Coeff-Com: -0.956D-01-0.361D-01 0.111D+01 - Coeff: -0.279D-05 0.778D-04-0.518D-03-0.131D-02 0.863D-02 0.125D-01 - Coeff: -0.956D-01-0.361D-01 0.111D+01 - Gap= 0.401 Goal= None Shift= 0.000 - Gap= 0.380 Goal= None Shift= 0.000 - RMSDP=1.72D-08 MaxDP=3.84D-07 DE=-2.05D-11 OVMax= 1.16D-06 - - Cycle 10 Pass 1 IDiag 1: - E= -117.613268313171 Delta-E= -0.000000000004 Rises=F Damp=F - DIIS: error= 5.17D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -117.613268313171 IErMin=10 ErrMin= 5.17D-08 - ErrMax= 5.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-12 BMatP= 6.18D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.235D-05 0.557D-04-0.268D-03-0.784D-03 0.321D-02 0.810D-02 - Coeff-Com: -0.106D-01-0.148D+00-0.132D+00 0.128D+01 - Coeff: -0.235D-05 0.557D-04-0.268D-03-0.784D-03 0.321D-02 0.810D-02 - Coeff: -0.106D-01-0.148D+00-0.132D+00 0.128D+01 - Gap= 0.401 Goal= None Shift= 0.000 - Gap= 0.380 Goal= None Shift= 0.000 - RMSDP=8.46D-09 MaxDP=1.69D-07 DE=-4.38D-12 OVMax= 7.13D-07 - - SCF Done: E(UHF) = -117.613268313 A.U. after 10 cycles - NFock= 10 Conv=0.85D-08 -V/T= 2.0012 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.00000000000 - KE= 1.174702926495D+02 PE=-4.176106305261D+02 EE= 1.102306819117D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Sat Jun 26 11:13:36 2021, MaxMem= 3355443200 cpu: 21.1 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:13:36 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l801.exe) - ExpMin= 3.60D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 - ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - Largest valence mixing into a core orbital is 1.24D-04 - Largest core mixing into a valence orbital is 3.55D-05 - Largest valence mixing into a core orbital is 1.24D-04 - Largest core mixing into a valence orbital is 3.55D-05 - Range of M.O.s used for correlation: 4 172 - NBasis= 172 NAE= 13 NBE= 12 NFC= 3 NFV= 0 - NROrb= 169 NOA= 10 NOB= 9 NVA= 159 NVB= 160 - - **** Warning!!: The largest alpha MO coefficient is 0.55430627D+02 - - - **** Warning!!: The largest beta MO coefficient is 0.55130429D+02 - - Leave Link 801 at Sat Jun 26 11:13:36 2021, MaxMem= 3355443200 cpu: 1.1 - (Enter /Local/ce_dana/g09/l906.exe) - FulOut=F Deriv=F AODrv=F NAtomX= 10 - MMem= 0 MDisk= 10 MDiskD= 10 - W3Min= 598400 MinDsk= 603330 NBas6D= 187 - NBas2D= 17917 NTT= 17578 LW2= 2000000 - MDV= 3355217298 MDiskM= 89658 NBas2p= 16790 - Disk-based method using OVN memory for 10 occupieds at a time. - Permanent disk used for amplitudes and integrals= 6625530 words. - Estimated scratch disk usage= 89737600 words. - IMap= 1 2 3 4 5 6 7 8 9 10 - Actual scratch disk usage= 67510692 words. - JobTyp=2 Pass 1: I= 1 to 10 NPSUse= 10 ParTrn=T ParDer=T DoDerP=F. - (rs|ai) integrals will be sorted in core. - IMap= 1 2 3 4 5 6 7 8 9 - Actual scratch disk usage= 67920768 words. - JobTyp=3 Pass 1: I= 1 to 9 NPSUse= 10 ParTrn=T ParDer=T DoDerP=F. - (rs|ai) integrals will be sorted in core. - Spin components of T(2) and E(2): - alpha-alpha T2 = 0.1926099796D-01 E2= -0.5483034502D-01 - alpha-beta T2 = 0.1272084013D+00 E2= -0.3897892643D+00 - beta-beta T2 = 0.1926034345D-01 E2= -0.5482896368D-01 - The integrals were generated 2 times. - (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 - E(PUHF)= -0.11761326831D+03 E(PMP2)= -0.11811271689D+03 - ANorm= 0.1079689651D+01 - E2 = -0.4994485730D+00 EUMP2 = -0.11811271688614D+03 - Leave Link 906 at Sat Jun 26 11:13:43 2021, MaxMem= 3355443200 cpu: 38.0 - (Enter /Local/ce_dana/g09/l904.exe) - - Complete Basis Set (CBS) Extrapolation: - M. R. Nyden and G. A. Petersson, JCP 75, 1843 (1981) - G. A. Petersson and M. A. Al-Laham, JCP 94, 6081 (1991) - G. A. Petersson, T. Tensfeldt, and J. A. Montgomery, JCP 94, 6091 (1991) - J. A. Montgomery, J. W. Ochterski, and G. A. Petersson, JCP 101, 5900 (1994) - - Available Memory in CBS = 3355443200 - Minimum Number of PNO for Extrapolation = 10 - Absolute Overlaps: IRadAn = 5 - LocTrn: ILocal=3 LocCor=F DoCore=F. - LocMO: Using population method - Initial Trace= 0.90000000D+01 Initial TraceA= 0.26277732D+01 - RMSG= 0.24179119D-08 - LocMO: Using population method - Initial Trace= 0.90000000D+01 Initial TraceA= 0.26277732D+01 - RMSG= 0.28800299D-08 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 S2Cor= 0.0000 - There are a total of 232698 grid points. - ElSum from orbitals= 25.0000012855 - E2(CBS)= -0.547634 CBS-Int= 0.017629 OIii= 4.560353 - Leave Link 904 at Sat Jun 26 11:13:49 2021, MaxMem= 3355443200 cpu: 22.2 - (Enter /Local/ce_dana/g09/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -11.23325 -11.22119 -11.21674 -1.06441 -0.93309 - Alpha occ. eigenvalues -- -0.75723 -0.63892 -0.58380 -0.56648 -0.52407 - Alpha occ. eigenvalues -- -0.49992 -0.49017 -0.36018 - Alpha virt. eigenvalues -- 0.04127 0.05828 0.06079 0.06820 0.07949 - Alpha virt. eigenvalues -- 0.09236 0.09525 0.11474 0.14014 0.15146 - Alpha virt. eigenvalues -- 0.16522 0.17357 0.17825 0.18803 0.20402 - Alpha virt. eigenvalues -- 0.20937 0.21664 0.23000 0.23213 0.24160 - Alpha virt. eigenvalues -- 0.30256 0.30454 0.31242 0.33171 0.38713 - Alpha virt. eigenvalues -- 0.40298 0.47366 0.50064 0.51711 0.56534 - Alpha virt. eigenvalues -- 0.57490 0.60041 0.62599 0.68031 0.68268 - Alpha virt. eigenvalues -- 0.70744 0.71186 0.71638 0.71700 0.71702 - Alpha virt. eigenvalues -- 0.72570 0.74036 0.74814 0.78716 0.79913 - Alpha virt. eigenvalues -- 0.82693 0.82717 0.86235 0.86769 0.88168 - Alpha virt. eigenvalues -- 0.93070 0.94666 0.96348 1.00703 1.05110 - Alpha virt. eigenvalues -- 1.10668 1.12567 1.13051 1.20315 1.21017 - Alpha virt. eigenvalues -- 1.28704 1.30784 1.32851 1.36229 1.36421 - Alpha virt. eigenvalues -- 1.41014 1.43742 1.45845 1.49657 1.55931 - Alpha virt. eigenvalues -- 1.56671 1.62080 1.65803 1.66797 1.68673 - Alpha virt. eigenvalues -- 1.71489 1.74859 1.76197 1.77774 1.81186 - Alpha virt. eigenvalues -- 1.87278 1.96632 2.13440 2.62354 2.69166 - Alpha virt. eigenvalues -- 2.70255 2.81071 2.86130 2.92490 2.99430 - Alpha virt. eigenvalues -- 3.00556 3.07645 3.10302 3.12393 3.17755 - Alpha virt. eigenvalues -- 3.17989 3.19058 3.19459 3.27609 3.34991 - Alpha virt. eigenvalues -- 3.35843 3.43267 3.44972 3.47414 3.47886 - Alpha virt. eigenvalues -- 3.50469 3.52279 3.56357 3.57547 3.60806 - Alpha virt. eigenvalues -- 3.63590 3.65625 3.74866 3.76379 3.76667 - Alpha virt. eigenvalues -- 3.79644 3.85456 3.95483 3.98086 3.98086 - Alpha virt. eigenvalues -- 3.98158 3.99431 4.05018 4.05132 4.13940 - Alpha virt. eigenvalues -- 4.14827 4.19364 4.25124 4.29704 4.30407 - Alpha virt. eigenvalues -- 4.37399 4.41081 4.45519 4.50756 4.57070 - Alpha virt. eigenvalues -- 4.59037 4.59313 4.62601 4.70426 4.71831 - Alpha virt. eigenvalues -- 4.81480 4.85180 4.86143 4.92342 5.02747 - Alpha virt. eigenvalues -- 5.07664 5.14316 5.19527 5.54630 5.60556 - Alpha virt. eigenvalues -- 5.86888 5.95461 6.07385 6.07936 6.11020 - Alpha virt. eigenvalues -- 6.46169 25.16433 25.50682 25.96292 - Beta occ. eigenvalues -- -11.23325 -11.22119 -11.21674 -1.06441 -0.93309 - Beta occ. eigenvalues -- -0.75723 -0.63892 -0.58380 -0.56648 -0.52407 - Beta occ. eigenvalues -- -0.49017 -0.36018 - Beta virt. eigenvalues -- 0.01934 0.04321 0.05966 0.06101 0.07617 - Beta virt. eigenvalues -- 0.08037 0.09385 0.11474 0.13935 0.14694 - Beta virt. eigenvalues -- 0.15665 0.16670 0.17361 0.17830 0.18889 - Beta virt. eigenvalues -- 0.20423 0.20938 0.21667 0.23001 0.23225 - Beta virt. eigenvalues -- 0.24171 0.30258 0.30472 0.31243 0.33171 - Beta virt. eigenvalues -- 0.38714 0.40301 0.47382 0.51591 0.56502 - Beta virt. eigenvalues -- 0.57388 0.60041 0.61987 0.62671 0.68034 - Beta virt. eigenvalues -- 0.68278 0.70747 0.71191 0.72567 0.73864 - Beta virt. eigenvalues -- 0.74741 0.78671 0.79909 0.81435 0.81435 - Beta virt. eigenvalues -- 0.81610 0.82693 0.82722 0.86254 0.86770 - Beta virt. eigenvalues -- 0.88168 0.93071 0.94666 0.96349 1.00704 - Beta virt. eigenvalues -- 1.05111 1.10668 1.12567 1.13051 1.20315 - Beta virt. eigenvalues -- 1.21017 1.28704 1.30784 1.32851 1.36229 - Beta virt. eigenvalues -- 1.36421 1.41015 1.43742 1.45845 1.49658 - Beta virt. eigenvalues -- 1.55932 1.56671 1.62080 1.65803 1.66798 - Beta virt. eigenvalues -- 1.68673 1.71489 1.74859 1.76197 1.77774 - Beta virt. eigenvalues -- 1.81186 1.87278 1.96632 2.13441 2.69127 - Beta virt. eigenvalues -- 2.70218 2.74806 2.81073 2.86131 2.92490 - Beta virt. eigenvalues -- 2.99430 3.00556 3.07645 3.10302 3.12393 - Beta virt. eigenvalues -- 3.17755 3.17989 3.19058 3.19459 3.27609 - Beta virt. eigenvalues -- 3.34991 3.35843 3.43267 3.44972 3.47414 - Beta virt. eigenvalues -- 3.47886 3.50469 3.52279 3.56357 3.57547 - Beta virt. eigenvalues -- 3.60806 3.63590 3.65625 3.74866 3.76379 - Beta virt. eigenvalues -- 3.76668 3.79644 3.85456 3.95490 3.99416 - Beta virt. eigenvalues -- 4.05014 4.05130 4.06999 4.06999 4.07078 - Beta virt. eigenvalues -- 4.13940 4.14827 4.19364 4.25124 4.29705 - Beta virt. eigenvalues -- 4.30407 4.37399 4.41081 4.45519 4.50756 - Beta virt. eigenvalues -- 4.57070 4.59037 4.59313 4.62601 4.70426 - Beta virt. eigenvalues -- 4.71831 4.81480 4.85180 4.86143 4.92342 - Beta virt. eigenvalues -- 5.02747 5.07664 5.14316 5.19527 5.54630 - Beta virt. eigenvalues -- 5.60556 5.86888 5.95461 6.07385 6.07936 - Beta virt. eigenvalues -- 6.11020 6.46169 25.16433 25.50682 25.96292 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 C 4.651469 0.254989 0.047923 0.432442 0.428428 0.431800 - 2 C 0.254989 4.677284 0.644970 -0.032761 -0.054661 -0.032922 - 3 C 0.047923 0.644970 4.950177 -0.001279 -0.005671 -0.000821 - 4 H 0.432442 -0.032761 -0.001279 0.648211 -0.028038 -0.059309 - 5 H 0.428428 -0.054661 -0.005671 -0.028038 0.614889 -0.028056 - 6 H 0.431800 -0.032922 -0.000821 -0.059309 -0.028056 0.649424 - 7 H -0.045482 0.416556 -0.050399 -0.002770 0.003426 -0.002950 - 8 H -0.000013 0.000002 -0.000002 0.000000 -0.000001 0.000049 - 9 H -0.003619 -0.042495 0.418272 -0.000036 0.001080 -0.000053 - 10 H 0.004241 -0.009317 0.406081 -0.000573 0.000514 -0.000574 - 7 8 9 10 - 1 C -0.045482 -0.000013 -0.003619 0.004241 - 2 C 0.416556 0.000002 -0.042495 -0.009317 - 3 C -0.050399 -0.000002 0.418272 0.406081 - 4 H -0.002770 0.000000 -0.000036 -0.000573 - 5 H 0.003426 -0.000001 0.001080 0.000514 - 6 H -0.002950 0.000049 -0.000053 -0.000574 - 7 H 0.567836 -0.000000 0.004148 -0.005751 - 8 H -0.000000 0.999918 0.000000 -0.000000 - 9 H 0.004148 0.000000 0.564399 -0.028157 - 10 H -0.005751 -0.000000 -0.028157 0.557971 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 C 0.000018 0.000005 0.000000 -0.000002 0.000002 -0.000027 - 2 C 0.000005 0.000012 -0.000005 -0.000002 0.000002 -0.000017 - 3 C 0.000000 -0.000005 0.000005 -0.000000 -0.000001 0.000005 - 4 H -0.000002 -0.000002 -0.000000 0.000000 -0.000001 0.000005 - 5 H 0.000002 0.000002 -0.000001 -0.000001 0.000000 -0.000003 - 6 H -0.000027 -0.000017 0.000005 0.000005 -0.000003 0.000048 - 7 H 0.000002 0.000003 -0.000002 -0.000000 0.000000 -0.000006 - 8 H -0.000011 -0.000002 0.000000 0.000000 -0.000002 0.000056 - 9 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 - 10 H 0.000000 0.000002 -0.000001 -0.000000 0.000000 -0.000001 - 7 8 9 10 - 1 C 0.000002 -0.000011 0.000000 0.000000 - 2 C 0.000003 -0.000002 -0.000000 0.000002 - 3 C -0.000002 0.000000 0.000000 -0.000001 - 4 H -0.000000 0.000000 0.000000 -0.000000 - 5 H 0.000000 -0.000002 0.000000 0.000000 - 6 H -0.000006 0.000056 -0.000000 -0.000001 - 7 H 0.000002 -0.000001 0.000000 0.000001 - 8 H -0.000001 0.999918 -0.000000 -0.000000 - 9 H 0.000000 -0.000000 -0.000000 0.000000 - 10 H 0.000001 -0.000000 0.000000 0.000000 - Mulliken charges and spin densities: - 1 2 - 1 C -0.202178 -0.000012 - 2 C 0.178356 -0.000003 - 3 C -0.409252 0.000001 - 4 H 0.044113 -0.000000 - 5 H 0.068090 -0.000002 - 6 H 0.043412 0.000059 - 7 H 0.115387 -0.000001 - 8 H 0.000046 0.999958 - 9 H 0.086460 -0.000000 - 10 H 0.075564 -0.000000 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 C -0.046516 1.000003 - 2 C 0.293743 -0.000004 - 3 C -0.247227 0.000001 - Electronic spatial extent (au): = 425.4046 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -0.2842 Y= -0.2940 Z= -0.0522 Tot= 0.4122 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -22.3130 YY= -22.0425 ZZ= -20.6072 - XY= 1.3284 XZ= -0.3844 YZ= 0.7175 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= -0.6587 YY= -0.3883 ZZ= 1.0470 - XY= 1.3284 XZ= -0.3844 YZ= 0.7175 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 8.4720 YYY= -5.6418 ZZZ= 0.5438 XYY= 4.9336 - XXY= 1.7048 XXZ= -1.3151 XZZ= 4.1980 YZZ= -0.8520 - YYZ= 0.4855 XYZ= 0.0076 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -585.2439 YYYY= -144.1184 ZZZZ= -52.5893 XXXY= 28.7274 - XXXZ= -3.9449 YYYX= 24.6047 YYYZ= 1.4916 ZZZX= -3.6470 - ZZZY= 2.9622 XXYY= -119.1166 XXZZ= -106.3251 YYZZ= -34.0918 - XXYZ= -0.4704 YYXZ= -1.1247 ZZXY= 8.6213 - N-N= 7.229638765171D+01 E-N=-4.176106299378D+02 KE= 1.174702926495D+02 - Leave Link 601 at Sat Jun 26 11:13:49 2021, MaxMem= 3355443200 cpu: 0.2 - (Enter /Local/ce_dana/g09/l9999.exe) - - Test job not archived. - 1\1\GINC-TECH-WN036\SP\UMP2-FC\CBSB3\C3H7(2)\ALONGD\26-Jun-2021\0\\#P - Geom=AllCheck Guess=TCheck SCRF=Check Test MP2/CBSB3 CBSExtrap=(NMin=1 - 0,MinPop)\\TS0\\0,2\C,0,0.3076146098,-0.7224858573,-0.2797364925\C,0,- - 0.2444993834,-0.8217561235,1.1118864547\C,0,-1.5341125792,-0.778160759 - 7,1.4316205904\H,0,0.8884277117,-1.6151627956,-0.5374321582\H,0,-0.487 - 8241171,-0.6076174793,-1.0198313352\H,0,0.9879602146,0.131323947,-0.37 - 33532353\H,0,0.4892721571,-0.9384616437,1.9078569004\H,0,1.9673204027, - 6.2475349279,-2.5149627187\H,0,-2.3044572301,-0.6630161356,0.674574856 - 2\H,0,-1.868405786,-0.8557190802,2.4600431382\\Version=ES64L-G09RevD.0 - 1\State=2-A\HF=-117.6132683\MP2=-118.1127169\E2(CBS)=-0.5476342\CBS-In - t=-0.5300049\OIii=4.5603534\PUHF=-117.6132683\PMP2-0=-118.1127169\S2=0 - .75\S2-1=0.75\S2A=0.75\RMSD=8.463e-09\PG=C01 [X(C3H7)]\\@ - - - ON THE SURVIVAL OF THE FITTEST - - "STRONG REPRESENTATIVES FROM EACH PAST ERA THRIVE TODAY, - SUCH AS PROGRAMMING IN THE THIRTY YEAR OLD LANGUAGE KNOWN - AS FORTRAN, AND EVEN IN THE ANCIENT SCRIPT KNOWN AS DIRECT - MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING - FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES - MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE." - -- ALAN KAY, SCI.AM. SEPTEMBER 1984 - Diagonal vibrational polarizability: - 0.0000000 0.0000000 0.0000000 - 1 imaginary frequencies ignored. - - Complete Basis Set (CBS) Extrapolation: - M. R. Nyden and G. A. Petersson, JCP 75, 1843 (1981) - G. A. Petersson and M. A. Al-Laham, JCP 94, 6081 (1991) - G. A. Petersson, T. Tensfeldt, and J. A. Montgomery, JCP 94, 6091 (1991) - J. A. Montgomery, J. W. Ochterski, and G. A. Petersson, JCP 101, 5900 (1994) - - Temperature= 298.150000 Pressure= 1.000000 - E(ZPE)= 0.078531 E(Thermal)= 0.084510 - E(SCF)= -117.613268 DE(MP2)= -0.499449 - DE(CBS)= -0.048186 DE(MP34)= -0.039657 - DE(CCSD)= -0.015252 DE(Int)= 0.017629 - DE(Empirical)= -0.026404 - CBS-QB3 (0 K)= -118.146056 CBS-QB3 Energy= -118.140077 - CBS-QB3 Enthalpy= -118.139132 CBS-QB3 Free Energy= -118.180188 - - Test job not archived. - 1\1\GINC-TECH-WN036\Mixed\CBS-QB3\CBS-QB3\C3H7(2)\ALONGD\26-Jun-2021\0 - \\#P opt=(ts, calcfc, noeigentest, maxcycles=100, tight, maxstep=5) gu - ess=read cbs-qb3 scf=(tight, direct) integral=(grid=ultrafine, Acc2E=1 - 2) IOp(2/9=2000) scf=xqc\\TS0\\0,2\C,0,0.3076146098,-0.7224858573,-0.2 - 797364925\C,0,-0.2444993834,-0.8217561235,1.1118864547\C,0,-1.53411257 - 92,-0.7781607597,1.4316205904\H,0,0.8884277117,-1.6151627956,-0.537432 - 1582\H,0,-0.4878241171,-0.6076174793,-1.0198313352\H,0,0.9879602146,0. - 131323947,-0.3733532353\H,0,0.4892721571,-0.9384616437,1.9078569004\H, - 0,1.9673204027,6.2475349279,-2.5149627187\H,0,-2.3044572301,-0.6630161 - 356,0.6745748562\H,0,-1.868405786,-0.8557190802,2.4600431382\\Version= - ES64L-G09RevD.01\State=2-A\HF/CbsB3=-117.6132683\E2(CBS)/CbsB3=-0.5476 - 342\CBS-Int/CbsB3=0.0176292\OIii/CbsB3=4.5603534\MP2/CbsB4=-118.010787 - 3\MP4(SDQ)/CbsB4=-118.0504445\MP4(SDQ)/6-31+G(d')=-118.0008437\QCISD(T - )/6-31+G(d')=-118.0160956\CBSQB3=-118.1460557\FreqCoord=0.5813073671,- - 1.3653004052,-0.5286253602,-0.4620368743,-1.5528940214,2.1011608903,-2 - .8990526318,-1.4705107232,2.7053708421,1.6788850639,-3.0522153437,-1.0 - 155995941,-0.9218539823,-1.1482306295,-1.9272019253,1.8669742357,0.248 - 1662946,-0.7055353656,0.9245903814,-1.7734354927,3.6053270425,3.717696 - 7767,11.8061300193,-4.7525907727,-4.3547930497,-1.252918918,1.27476173 - 43,-3.5307752407,-1.6170747082,4.6488078063\PG=C01 [X(C3H7)]\NImag=1\\ - 0.55403398,-0.00513698,0.52412693,0.03630038,0.00014405,0.50029772,-0. - 10167846,-0.00234353,0.04286803,0.84595716,-0.00169876,-0.07305374,0.0 - 1006647,-0.03666163,0.15533175,0.03599468,0.01045806,-0.20535504,-0.03 - 295901,-0.03744932,0.56827076,-0.01294937,0.00027603,0.00962279,-0.532 - 32741,0.01809782,0.10018283,0.83021565,-0.00206039,0.00775447,0.000991 - 81,0.01806174,-0.05180254,0.00213639,-0.03596060,0.11144802,0.03448676 - ,-0.00042739,-0.00867148,0.10058025,0.00211476,-0.13421560,-0.05806625 - ,-0.04729308,0.64345446,-0.11467871,0.11165535,0.02647272,-0.00999134, - 0.00875836,0.00513089,0.00120679,-0.00013146,0.00205361,0.12427908,0.1 - 1125782,-0.21565244,-0.04625128,-0.00227715,0.00513262,0.00037268,-0.0 - 0100848,0.00000118,0.00018210,-0.12200461,0.23513116,0.02820545,-0.047 - 97874,-0.05953298,0.01937563,-0.02604933,-0.00715229,-0.00052298,0.000 - 69539,-0.00353264,-0.03526229,0.05145130,0.06409282,-0.19024610,0.0203 - 2659,-0.12970257,0.00993846,-0.00142105,0.00859466,0.00157340,-0.00023 - 238,0.00120500,-0.01205677,0.00040283,-0.01021294,0.20458298,0.0200638 - 3,-0.05027632,0.01828967,0.00169599,-0.00109542,0.00157547,0.00001914, - -0.00047145,-0.00031866,0.01917874,-0.00198057,0.01852423,-0.02223332, - 0.04838516,-0.12692257,0.01813123,-0.16342279,-0.02458485,0.00346454,- - 0.02283611,-0.00145742,-0.00016510,0.00215147,0.00604928,0.00023210,0. - 00535653,0.13994963,-0.02067886,0.18041746,-0.14158158,-0.12418474,0.0 - 0771941,-0.01080999,-0.00803925,0.00358654,0.00130320,-0.00039738,0.00 - 203394,0.01100552,0.01356747,-0.00171989,-0.01405181,-0.01838504,0.002 - 40690,0.15384237,-0.12413394,-0.20041618,0.01495871,-0.00012387,0.0010 - 8886,0.00059914,0.00095050,-0.00003900,0.00025292,-0.01679361,-0.02252 - 765,0.00145093,0.00327510,0.00360789,-0.00121863,0.13692169,0.21817740 - ,0.00968105,0.01647632,-0.04785984,0.02251520,0.02513025,-0.00228673,- - 0.00037700,0.00002698,-0.00358854,-0.00496133,-0.00537470,0.00010398,- - 0.01204107,-0.01776199,0.00176055,-0.01471346,-0.01648689,0.05147732,0 - .00926831,-0.00130842,0.00979984,-0.17486689,0.01964783,-0.12797304,-0 - .02063083,0.00393698,-0.02537149,0.00040789,0.00023764,-0.00080980,-0. - 00016364,-0.00016893,0.00302196,0.00042616,-0.00009577,-0.00091376,0.1 - 8903137,0.00148207,0.00225825,0.00142796,0.02004654,-0.04458926,0.0220 - 9579,0.00091615,0.00638181,0.00135637,-0.00035933,0.00025306,0.0006491 - 7,-0.00016121,0.00182453,0.00041959,0.00029435,0.00023259,-0.00062782, - -0.02245663,0.02971134,-0.01988868,0.00312255,-0.01867115,-0.13221695, - 0.02233770,-0.19874440,0.00677795,-0.00047932,0.00753866,0.00017105,-0 - .00069946,0.00065121,0.00293942,0.00042474,-0.00444688,0.00030621,0.00 - 059561,0.00065195,0.13994541,-0.02535145,0.21079522,0.00000005,0.00000 - 003,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,-0.00000008,-0.00000014,0.0 - 0000004,0.,0.,0.,0.00000005,0.00000027,0.00000025,-0.00000002,-0.00000 - 003,-0.00000004,-0.00000002,0.,0.,0.00000003,-0.00000004,-0.00000004,0 - .00000001,0.,-0.00000002,0.,-0.00000031,-0.00000076,0.00000016,0.,0.,0 - .,0.00000012,0.00000061,-0.00000009,-0.00000008,0.00000001,0.00000001, - 0.00000001,0.,0.,0.,0.,0.00000001,0.00000001,0.,0.,0.00000001,0.,0.000 - 00011,0.00000022,-0.00000006,0.,0.,0.,-0.00000005,-0.00000016,0.000000 - 06,0.00149198,-0.00037160,-0.00199439,-0.01957227,0.00375974,-0.024524 - 59,-0.18885428,0.02119836,-0.13198339,0.00027690,-0.00008556,0.0000534 - 4,0.00020966,-0.00013301,0.00138955,0.00015932,0.00004491,0.00016354,- - 0.00454878,0.00074157,0.00205711,0.,0.,0.,0.20285700,-0.00069742,-0.00 - 816851,-0.00081215,0.00092394,0.00572572,0.00133714,0.02161022,-0.0381 - 9759,0.02239825,0.00107945,0.00005572,-0.00086885,0.00005652,0.0001966 - 1,-0.00010220,-0.00109890,0.00001679,0.00085489,0.00075214,0.01169698, - 0.00089790,0.,0.,0.,-0.02409447,0.02703248,0.00149109,-0.00101173,0.00 - 157584,0.00564258,-0.00038647,0.00659158,-0.13636526,0.02264713,-0.192 - 95973,0.00008929,0.00003098,-0.00004187,-0.00061963,0.00001365,0.00042 - 478,-0.00011905,-0.00002939,0.00011535,0.00194547,0.00090426,0.0010206 - 8,0.,0.,0.,0.14730091,-0.02479030,0.19757440,-0.00366007,0.00108728,-0 - .00108622,-0.00664926,-0.00244306,0.03196705,-0.07953714,-0.00441487,0 - .07506157,-0.00044935,-0.00008994,0.00089338,0.00021381,-0.00003741,0. - 00014753,-0.00029311,-0.00004488,0.00064680,0.00107642,-0.00050351,-0. - 00009151,0.,0.,0.,0.00798047,0.00146852,-0.01936539,0.08131823,0.00092 - 351,0.01342729,0.00118477,0.00067801,0.00326205,-0.00112533,-0.0049007 - 7,-0.03507491,0.02173472,-0.00138285,-0.00041305,0.00212588,-0.0000130 - 8,-0.00019041,-0.00008266,0.00132211,-0.00013994,-0.00223721,-0.000544 - 85,-0.00776930,-0.00084828,0.,0.,0.,-0.00105995,0.00164182,0.00262186, - 0.00497787,0.02525644,0.00065192,0.00108574,0.00163971,-0.00122088,0.0 - 0077138,-0.00427218,0.08020534,0.02143979,-0.31017659,0.00025678,0.000 - 05627,0.00005525,-0.00011250,-0.00006827,0.00059500,0.00049928,-0.0001 - 2262,-0.00037400,0.00035541,-0.00087386,0.00120472,0.,0.,0.,0.00753784 - ,0.00108531,-0.01430104,-0.08817319,-0.02337375,0.32562913\\-0.0000001 - 2,-0.00000006,-0.00000006,0.00000004,-0.00000003,-0.00000012,0.0000001 - 7,0.00000003,0.00000012,-0.00000018,-0.00000005,-0.00000022,-0.0000002 - 6,0.00000010,-0.00000003,0.,0.00000006,-0.00000015,0.00000024,-0.00000 - 012,-0.00000004,0.,-0.00000005,0.00000001,-0.00000007,0.00000012,0.000 - 00017,0.00000020,0.,0.00000031\\\@ - Job cpu time: 0 days 0 hours 1 minutes 26.4 seconds. - File lengths (MBytes): RWF= 577 Int= 0 D2E= 0 Chk= 4 Scr= 1 - Normal termination of Gaussian 09 at Sat Jun 26 11:13:49 2021. diff --git a/arc/testing/composite/TS_C3_intraH_5.out b/arc/testing/composite/TS_C3_intraH_5.out deleted file mode 100644 index 7b63a61b4f..0000000000 --- a/arc/testing/composite/TS_C3_intraH_5.out +++ /dev/null @@ -1,6006 +0,0 @@ - Entering Gaussian System, Link 0=/Local/ce_dana/g09/g09 - Initial command: - /Local/ce_dana/g09/l1.exe "/storage/ce_dana/alongd/scratch/g09/Gau-5107.inp" -scrdir="/storage/ce_dana/alongd/scratch/g09/" - Entering Link 1 = /Local/ce_dana/g09/l1.exe PID= 5112. - - Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, - Gaussian, Inc. All Rights Reserved. - - This is part of the Gaussian(R) 09 program. It is based on - the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), - the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), - the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), - the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), - the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), - the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), - the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon - University), and the Gaussian 82(TM) system (copyright 1983, - Carnegie Mellon University). Gaussian is a federally registered - trademark of Gaussian, Inc. - - This software contains proprietary and confidential information, - including trade secrets, belonging to Gaussian, Inc. - - This software is provided under written license and may be - used, copied, transmitted, or stored only in accord with that - written license. - - The following legend is applicable only to US Government - contracts under FAR: - - RESTRICTED RIGHTS LEGEND - - Use, reproduction and disclosure by the US Government is - subject to restrictions as set forth in subparagraphs (a) - and (c) of the Commercial Computer Software - Restricted - Rights clause in FAR 52.227-19. - - Gaussian, Inc. - 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 - - - --------------------------------------------------------------- - Warning -- This program may not be used in any manner that - competes with the business of Gaussian, Inc. or will provide - assistance to any competitor of Gaussian, Inc. The licensee - of this program is prohibited from giving any competitor of - Gaussian, Inc. access to this program. By using this program, - the user acknowledges that Gaussian, Inc. is engaged in the - business of creating and licensing software in the field of - computational chemistry and represents and warrants to the - licensee that it is not a competitor of Gaussian, Inc. and that - it will not use this program in any manner prohibited above. - --------------------------------------------------------------- - - - Cite this work as: - Gaussian 09, Revision D.01, - M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, - M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, - G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, - A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, - M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, - Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., - J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, - K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, - K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, - M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, - V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, - O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, - R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, - P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, - O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, - and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. - - ****************************************** - Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 - 26-Jun-2021 - ****************************************** - %chk=check.chk - %mem=25600mb - %NProcShared=10 - Will use up to 10 processors via shared memory. - ---------------------------------------------------------------------- - #P opt=(ts, calcfc, noeigentest, maxcycles=100, tight, maxstep=5) gues - s=read cbs-qb3 scf=(tight, direct) integral=(grid=ultrafine, Acc2E=12) - IOp(2/9=2000) scf=xqc - ---------------------------------------------------------------------- - 1/5=1,6=100,7=10,8=5,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; - 2/9=2000,12=2,17=6,18=5,40=1/2; - 3/5=4,6=6,7=700,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,116=-2,140=1/1,2,3; - 4/5=1/1; - 5/5=2,8=3,13=1,32=2,38=6,87=12/2,8; - 8/6=4,10=90,11=11,87=12/1; - 11/6=1,8=1,9=11,15=111,16=1,87=12/1,2,10; - 10/6=1,13=1,87=12/2; - 6/7=2,8=2,9=2,10=2,28=1/1; - 7/10=1,18=20,25=1,87=12/1,2,3,16; - 1/5=1,6=100,7=10,8=5,10=4,11=1,14=-1,18=20,26=4/3(2); - 2/9=2000/2; - 99//99; - 2/9=2000/2; - 3/5=4,6=6,7=700,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; - 4/5=5,16=3,69=1/1; - 5/5=2,8=3,13=1,32=2,38=5,87=12/2,8; - 7/87=12/1,2,3,16; - 1/5=1,6=100,7=10,8=5,11=1,14=-1,18=20,26=4/3(-5); - 2/9=2000/2; - 6/7=2,8=2,9=2,10=2,19=2,28=1/1; - 99/9=1/99; - Leave Link 1 at Sat Jun 26 11:16:01 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l101.exe) - --- - TS0 - --- - Symbolic Z-matrix: - Charge = 0 Multiplicity = 2 - C 0.56715 -0.69494 -0.17772 - C -0.82327 -1.28438 0.04485 - C -1.44861 -0.35196 -0.9896 - H -0.90312 -2.35123 -0.20754 - H 1.30279 -1.30683 -0.7136 - H 0.98336 -0.05399 0.60882 - H -1.21033 -1.14664 1.06434 - H -0.13185 0.09087 -1.09099 - H -1.76069 -0.78568 -1.94735 - H -2.08009 0.46717 -0.62491 - - Add virtual bond connecting atoms H8 and C1 Dist= 2.63D+00. - Add virtual bond connecting atoms H8 and C3 Dist= 2.63D+00. - NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 12 12 12 1 1 1 1 1 1 1 - AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 0 1 1 1 1 1 1 1 - AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Sat Jun 26 11:16:02 2021, MaxMem= 3355443200 cpu: 0.6 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Initialization pass. - ---------------------------- - ! Initial Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.5265 calculate D2E/DX2 analytically ! - ! R2 R(1,5) 1.0967 calculate D2E/DX2 analytically ! - ! R3 R(1,6) 1.0967 calculate D2E/DX2 analytically ! - ! R4 R(1,8) 1.3929 calculate D2E/DX2 analytically ! - ! R5 R(2,3) 1.5266 calculate D2E/DX2 analytically ! - ! R6 R(2,4) 1.0992 calculate D2E/DX2 analytically ! - ! R7 R(2,7) 1.0992 calculate D2E/DX2 analytically ! - ! R8 R(3,8) 1.3929 calculate D2E/DX2 analytically ! - ! R9 R(3,9) 1.0967 calculate D2E/DX2 analytically ! - ! R10 R(3,10) 1.0967 calculate D2E/DX2 analytically ! - ! A1 A(2,1,5) 117.8252 calculate D2E/DX2 analytically ! - ! A2 A(2,1,6) 117.8266 calculate D2E/DX2 analytically ! - ! A3 A(2,1,8) 81.7409 calculate D2E/DX2 analytically ! - ! A4 A(5,1,6) 114.9578 calculate D2E/DX2 analytically ! - ! A5 A(5,1,8) 109.3302 calculate D2E/DX2 analytically ! - ! A6 A(6,1,8) 109.3287 calculate D2E/DX2 analytically ! - ! A7 A(1,2,3) 92.2043 calculate D2E/DX2 analytically ! - ! A8 A(1,2,4) 114.0456 calculate D2E/DX2 analytically ! - ! A9 A(1,2,7) 114.0538 calculate D2E/DX2 analytically ! - ! A10 A(3,2,4) 114.0451 calculate D2E/DX2 analytically ! - ! A11 A(3,2,7) 114.0613 calculate D2E/DX2 analytically ! - ! A12 A(4,2,7) 107.9997 calculate D2E/DX2 analytically ! - ! A13 A(2,3,8) 81.7361 calculate D2E/DX2 analytically ! - ! A14 A(2,3,9) 117.825 calculate D2E/DX2 analytically ! - ! A15 A(2,3,10) 117.8222 calculate D2E/DX2 analytically ! - ! A16 A(8,3,9) 109.339 calculate D2E/DX2 analytically ! - ! A17 A(8,3,10) 109.3334 calculate D2E/DX2 analytically ! - ! A18 A(9,3,10) 114.9565 calculate D2E/DX2 analytically ! - ! A19 A(1,8,3) 104.3187 calculate D2E/DX2 analytically ! - ! D1 D(5,1,2,3) -107.5515 calculate D2E/DX2 analytically ! - ! D2 D(5,1,2,4) 10.0733 calculate D2E/DX2 analytically ! - ! D3 D(5,1,2,7) 134.8032 calculate D2E/DX2 analytically ! - ! D4 D(6,1,2,3) 107.554 calculate D2E/DX2 analytically ! - ! D5 D(6,1,2,4) -134.8212 calculate D2E/DX2 analytically ! - ! D6 D(6,1,2,7) -10.0912 calculate D2E/DX2 analytically ! - ! D7 D(8,1,2,3) 0.0022 calculate D2E/DX2 analytically ! - ! D8 D(8,1,2,4) 117.6269 calculate D2E/DX2 analytically ! - ! D9 D(8,1,2,7) -117.6431 calculate D2E/DX2 analytically ! - ! D10 D(2,1,8,3) -0.0024 calculate D2E/DX2 analytically ! - ! D11 D(5,1,8,3) 116.6724 calculate D2E/DX2 analytically ! - ! D12 D(6,1,8,3) -116.6788 calculate D2E/DX2 analytically ! - ! D13 D(1,2,3,8) -0.0022 calculate D2E/DX2 analytically ! - ! D14 D(1,2,3,9) 107.559 calculate D2E/DX2 analytically ! - ! D15 D(1,2,3,10) -107.5569 calculate D2E/DX2 analytically ! - ! D16 D(4,2,3,8) -117.6274 calculate D2E/DX2 analytically ! - ! D17 D(4,2,3,9) -10.0662 calculate D2E/DX2 analytically ! - ! D18 D(4,2,3,10) 134.8179 calculate D2E/DX2 analytically ! - ! D19 D(7,2,3,8) 117.6368 calculate D2E/DX2 analytically ! - ! D20 D(7,2,3,9) -134.802 calculate D2E/DX2 analytically ! - ! D21 D(7,2,3,10) 10.0821 calculate D2E/DX2 analytically ! - ! D22 D(2,3,8,1) 0.0024 calculate D2E/DX2 analytically ! - ! D23 D(9,3,8,1) -116.6707 calculate D2E/DX2 analytically ! - ! D24 D(10,3,8,1) 116.6726 calculate D2E/DX2 analytically ! - -------------------------------------------------------------------------------- - Trust Radius=5.00D-02 FncErr=1.00D-07 GrdErr=1.00D-06 - Number of steps in this run= 100 maximum allowed number of steps= 100. - Search for a saddle point of order 1. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:16:03 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.567145 -0.694936 -0.177721 - 2 6 0 -0.823270 -1.284382 0.044851 - 3 6 0 -1.448612 -0.351963 -0.989600 - 4 1 0 -0.903121 -2.351232 -0.207537 - 5 1 0 1.302791 -1.306834 -0.713596 - 6 1 0 0.983363 -0.053992 0.608816 - 7 1 0 -1.210328 -1.146644 1.064337 - 8 1 0 -0.131851 0.090869 -1.090987 - 9 1 0 -1.760688 -0.785675 -1.947346 - 10 1 0 -2.080089 0.467174 -0.624910 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.526512 0.000000 - 3 C 2.200012 1.526613 0.000000 - 4 H 2.214924 1.099202 2.215008 0.000000 - 5 H 1.096702 2.257406 2.925436 2.492571 0.000000 - 6 H 1.096671 2.257396 2.925444 3.082623 1.849438 - 7 H 2.214985 1.099153 2.215165 1.778503 3.082608 - 8 H 1.392889 1.912983 1.392925 2.709096 2.038184 - 9 H 2.925511 2.257501 1.096711 2.492654 3.343449 - 10 H 2.925462 2.257459 1.096698 3.082672 3.820844 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.492723 0.000000 - 8 H 2.038141 2.709238 0.000000 - 9 H 3.820882 3.082763 2.038330 0.000000 - 10 H 3.343416 2.492879 2.038250 1.849455 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.099976 -0.333178 0.000001 - 2 6 0 0.000059 0.725322 -0.000027 - 3 6 0 -1.100036 -0.333138 -0.000004 - 4 1 0 0.000083 1.371287 0.889340 - 5 1 0 1.671642 -0.477374 0.924750 - 6 1 0 1.671672 -0.477404 -0.924688 - 7 1 0 0.000183 1.371523 -0.889162 - 8 1 0 -0.000023 -1.187661 -0.000033 - 9 1 0 -1.671806 -0.477188 0.924715 - 10 1 0 -1.671744 -0.477218 -0.924741 - --------------------------------------------------------------------- - Rotational constants (GHZ): 25.0856840 11.1445914 9.1205008 - Leave Link 202 at Sat Jun 26 11:16:03 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 77.3232653458 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:16:03 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.26D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:16:03 2021, MaxMem= 3355443200 cpu: 1.1 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:16:04 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= -0.376397 0.033904 -0.179832 0.908205 Ang= 224.22 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - Leave Link 401 at Sat Jun 26 11:16:04 2021, MaxMem= 3355443200 cpu: 0.3 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -117.104783529072 - DIIS: error= 6.09D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -117.104783529072 IErMin= 1 ErrMin= 6.09D-02 - ErrMax= 6.09D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D+00 BMatP= 1.79D+00 - IDIUse=3 WtCom= 3.91D-01 WtEn= 6.09D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 2.421 Goal= None Shift= 0.000 - Gap= 2.493 Goal= None Shift= 0.000 - GapD= 2.421 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. - RMSDP=1.70D-02 MaxDP=3.24D-01 OVMax= 9.13D-01 - - Cycle 2 Pass 1 IDiag 1: - E= -118.375226145565 Delta-E= -1.270442616493 Rises=F Damp=F - DIIS: error= 2.97D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.375226145565 IErMin= 2 ErrMin= 2.97D-02 - ErrMax= 2.97D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-01 BMatP= 1.79D+00 - IDIUse=3 WtCom= 7.03D-01 WtEn= 2.97D-01 - Coeff-Com: 0.554D-01 0.945D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.390D-01 0.961D+00 - Gap= 0.282 Goal= None Shift= 0.000 - Gap= 0.211 Goal= None Shift= 0.000 - RMSDP=3.98D-03 MaxDP=6.22D-02 DE=-1.27D+00 OVMax= 1.26D-01 - - Cycle 3 Pass 1 IDiag 1: - E= -118.399426296560 Delta-E= -0.024200150994 Rises=F Damp=F - DIIS: error= 3.09D-02 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.399426296560 IErMin= 2 ErrMin= 2.97D-02 - ErrMax= 3.09D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-01 BMatP= 1.70D-01 - IDIUse=3 WtCom= 6.91D-01 WtEn= 3.09D-01 - Coeff-Com: -0.255D-01 0.501D+00 0.524D+00 - Coeff-En: 0.000D+00 0.322D+00 0.678D+00 - Coeff: -0.176D-01 0.446D+00 0.572D+00 - Gap= 0.213 Goal= None Shift= 0.000 - Gap= 0.269 Goal= None Shift= 0.000 - RMSDP=1.89D-03 MaxDP=3.78D-02 DE=-2.42D-02 OVMax= 7.19D-02 - - Cycle 4 Pass 1 IDiag 1: - E= -118.437247538185 Delta-E= -0.037821241625 Rises=F Damp=F - DIIS: error= 6.21D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.437247538185 IErMin= 4 ErrMin= 6.21D-03 - ErrMax= 6.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-03 BMatP= 1.57D-01 - IDIUse=3 WtCom= 9.38D-01 WtEn= 6.21D-02 - Coeff-Com: -0.322D-02-0.270D-01 0.153D+00 0.878D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.302D-02-0.254D-01 0.143D+00 0.885D+00 - Gap= 0.220 Goal= None Shift= 0.000 - Gap= 0.258 Goal= None Shift= 0.000 - RMSDP=5.33D-04 MaxDP=1.22D-02 DE=-3.78D-02 OVMax= 2.53D-02 - - Cycle 5 Pass 1 IDiag 1: - E= -118.439918017200 Delta-E= -0.002670479015 Rises=F Damp=F - DIIS: error= 1.41D-03 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.439918017200 IErMin= 5 ErrMin= 1.41D-03 - ErrMax= 1.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.84D-04 BMatP= 8.46D-03 - IDIUse=3 WtCom= 9.86D-01 WtEn= 1.41D-02 - Coeff-Com: 0.268D-02-0.679D-01-0.392D-01 0.205D+00 0.900D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.264D-02-0.670D-01-0.387D-01 0.202D+00 0.901D+00 - Gap= 0.222 Goal= None Shift= 0.000 - Gap= 0.262 Goal= None Shift= 0.000 - RMSDP=2.29D-04 MaxDP=5.44D-03 DE=-2.67D-03 OVMax= 1.18D-02 - - Cycle 6 Pass 1 IDiag 1: - E= -118.440176840041 Delta-E= -0.000258822841 Rises=F Damp=F - DIIS: error= 9.71D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.440176840041 IErMin= 6 ErrMin= 9.71D-04 - ErrMax= 9.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-04 BMatP= 6.84D-04 - IDIUse=3 WtCom= 9.90D-01 WtEn= 9.71D-03 - Coeff-Com: 0.177D-02-0.329D-01-0.378D-01 0.348D-02 0.489D+00 0.576D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.176D-02-0.326D-01-0.374D-01 0.344D-02 0.484D+00 0.580D+00 - Gap= 0.222 Goal= None Shift= 0.000 - Gap= 0.263 Goal= None Shift= 0.000 - RMSDP=9.15D-05 MaxDP=1.96D-03 DE=-2.59D-04 OVMax= 5.15D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -118.440253742910 Delta-E= -0.000076902869 Rises=F Damp=F - DIIS: error= 2.79D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -118.440253742910 IErMin= 7 ErrMin= 2.79D-04 - ErrMax= 2.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-05 BMatP= 2.67D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.79D-03 - Coeff-Com: 0.316D-03-0.219D-02-0.895D-02-0.359D-01 0.433D-01 0.240D+00 - Coeff-Com: 0.764D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.100D+01 - Coeff: 0.315D-03-0.219D-02-0.893D-02-0.358D-01 0.432D-01 0.239D+00 - Coeff: 0.764D+00 - Gap= 0.222 Goal= None Shift= 0.000 - Gap= 0.263 Goal= None Shift= 0.000 - RMSDP=3.55D-05 MaxDP=7.15D-04 DE=-7.69D-05 OVMax= 1.79D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -118.440261856928 Delta-E= -0.000008114018 Rises=F Damp=F - DIIS: error= 7.56D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -118.440261856928 IErMin= 8 ErrMin= 7.56D-05 - ErrMax= 7.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-06 BMatP= 2.31D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.102D-03 0.300D-02 0.126D-02-0.122D-01-0.430D-01 0.124D-01 - Coeff-Com: 0.280D+00 0.759D+00 - Coeff: -0.102D-03 0.300D-02 0.126D-02-0.122D-01-0.430D-01 0.124D-01 - Coeff: 0.280D+00 0.759D+00 - Gap= 0.222 Goal= None Shift= 0.000 - Gap= 0.263 Goal= None Shift= 0.000 - RMSDP=1.33D-05 MaxDP=3.27D-04 DE=-8.11D-06 OVMax= 5.22D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -118.440262739124 Delta-E= -0.000000882196 Rises=F Damp=F - DIIS: error= 4.71D-05 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -118.440262739124 IErMin= 9 ErrMin= 4.71D-05 - ErrMax= 4.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-07 BMatP= 2.46D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.656D-04 0.158D-02 0.156D-02-0.103D-02-0.233D-01-0.251D-01 - Coeff-Com: 0.241D-01 0.317D+00 0.705D+00 - Coeff: -0.656D-04 0.158D-02 0.156D-02-0.103D-02-0.233D-01-0.251D-01 - Coeff: 0.241D-01 0.317D+00 0.705D+00 - Gap= 0.222 Goal= None Shift= 0.000 - Gap= 0.263 Goal= None Shift= 0.000 - RMSDP=4.26D-06 MaxDP=8.72D-05 DE=-8.82D-07 OVMax= 1.38D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -118.440262877389 Delta-E= -0.000000138265 Rises=F Damp=F - DIIS: error= 1.73D-05 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -118.440262877389 IErMin=10 ErrMin= 1.73D-05 - ErrMax= 1.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-08 BMatP= 4.19D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.736D-05-0.139D-03 0.275D-03 0.266D-02 0.218D-02-0.125D-01 - Coeff-Com: -0.609D-01-0.677D-01 0.249D+00 0.888D+00 - Coeff: -0.736D-05-0.139D-03 0.275D-03 0.266D-02 0.218D-02-0.125D-01 - Coeff: -0.609D-01-0.677D-01 0.249D+00 0.888D+00 - Gap= 0.222 Goal= None Shift= 0.000 - Gap= 0.263 Goal= None Shift= 0.000 - RMSDP=1.95D-06 MaxDP=3.71D-05 DE=-1.38D-07 OVMax= 7.68D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -118.440262900941 Delta-E= -0.000000023552 Rises=F Damp=F - DIIS: error= 2.30D-06 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -118.440262900941 IErMin=11 ErrMin= 2.30D-06 - ErrMax= 2.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-09 BMatP= 5.65D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.257D-05-0.105D-03-0.579D-04 0.362D-03 0.156D-02 0.253D-03 - Coeff-Com: -0.864D-02-0.244D-01-0.129D-01 0.100D+00 0.944D+00 - Coeff: 0.257D-05-0.105D-03-0.579D-04 0.362D-03 0.156D-02 0.253D-03 - Coeff: -0.864D-02-0.244D-01-0.129D-01 0.100D+00 0.944D+00 - Gap= 0.222 Goal= None Shift= 0.000 - Gap= 0.263 Goal= None Shift= 0.000 - RMSDP=3.05D-07 MaxDP=5.92D-06 DE=-2.36D-08 OVMax= 1.18D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -118.440262901553 Delta-E= -0.000000000612 Rises=F Damp=F - DIIS: error= 5.85D-07 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -118.440262901553 IErMin=12 ErrMin= 5.85D-07 - ErrMax= 5.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-11 BMatP= 1.18D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.256D-06 0.116D-04-0.969D-05-0.155D-03-0.182D-03 0.693D-03 - Coeff-Com: 0.360D-02 0.431D-02-0.127D-01-0.509D-01-0.340D-01 0.109D+01 - Coeff: 0.256D-06 0.116D-04-0.969D-05-0.155D-03-0.182D-03 0.693D-03 - Coeff: 0.360D-02 0.431D-02-0.127D-01-0.509D-01-0.340D-01 0.109D+01 - Gap= 0.222 Goal= None Shift= 0.000 - Gap= 0.263 Goal= None Shift= 0.000 - RMSDP=1.03D-07 MaxDP=2.15D-06 DE=-6.12D-10 OVMax= 5.29D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -118.440262901602 Delta-E= -0.000000000048 Rises=F Damp=F - DIIS: error= 2.08D-07 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -118.440262901602 IErMin=13 ErrMin= 2.08D-07 - ErrMax= 2.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.32D-12 BMatP= 6.55D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.160D-06 0.100D-04 0.416D-05-0.444D-04-0.160D-03 0.579D-04 - Coeff-Com: 0.114D-02 0.253D-02-0.246D-03-0.149D-01-0.822D-01 0.184D+00 - Coeff-Com: 0.910D+00 - Coeff: -0.160D-06 0.100D-04 0.416D-05-0.444D-04-0.160D-03 0.579D-04 - Coeff: 0.114D-02 0.253D-02-0.246D-03-0.149D-01-0.822D-01 0.184D+00 - Coeff: 0.910D+00 - Gap= 0.222 Goal= None Shift= 0.000 - Gap= 0.263 Goal= None Shift= 0.000 - RMSDP=2.54D-08 MaxDP=4.89D-07 DE=-4.83D-11 OVMax= 1.19D-06 - - Cycle 14 Pass 1 IDiag 1: - E= -118.440262901605 Delta-E= -0.000000000003 Rises=F Damp=F - DIIS: error= 5.99D-08 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -118.440262901605 IErMin=14 ErrMin= 5.99D-08 - ErrMax= 5.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-13 BMatP= 7.32D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.436D-07 0.998D-06 0.836D-06 0.552D-06-0.151D-04-0.224D-04 - Coeff-Com: 0.358D-05 0.201D-03 0.692D-03 0.119D-03-0.135D-01-0.412D-01 - Coeff-Com: 0.218D+00 0.836D+00 - Coeff: -0.436D-07 0.998D-06 0.836D-06 0.552D-06-0.151D-04-0.224D-04 - Coeff: 0.358D-05 0.201D-03 0.692D-03 0.119D-03-0.135D-01-0.412D-01 - Coeff: 0.218D+00 0.836D+00 - Gap= 0.222 Goal= None Shift= 0.000 - Gap= 0.263 Goal= None Shift= 0.000 - RMSDP=6.47D-09 MaxDP=1.07D-07 DE=-3.30D-12 OVMax= 2.68D-07 - - SCF Done: E(UB3LYP) = -118.440262902 A.U. after 14 cycles - NFock= 14 Conv=0.65D-08 -V/T= 2.0054 - = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 - = 0.00000000000 - KE= 1.178037145146D+02 PE=-4.284184617778D+02 EE= 1.148512190158D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7588, after 0.7500 - Leave Link 502 at Sat Jun 26 11:16:13 2021, MaxMem= 3355443200 cpu: 75.0 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:16:13 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l801.exe) - DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 - Range of M.O.s used for correlation: 1 96 - NBasis= 96 NAE= 13 NBE= 12 NFC= 0 NFV= 0 - NROrb= 96 NOA= 13 NOB= 12 NVA= 83 NVB= 84 - Leave Link 801 at Sat Jun 26 11:16:13 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l1101.exe) - Using compressed storage, NAtomX= 10. - Will process 11 centers per pass. - Leave Link 1101 at Sat Jun 26 11:16:14 2021, MaxMem= 3355443200 cpu: 3.4 - (Enter /Local/ce_dana/g09/l1102.exe) - Symmetrizing basis deriv contribution to polar: - IMax=3 JMax=2 DiffMx= 0.00D+00 - Leave Link 1102 at Sat Jun 26 11:16:14 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l1110.exe) - Forming Gx(P) for the SCF density, NAtomX= 10. - Integral derivatives from FoFJK, PRISM(SPDF). - Do as many integral derivatives as possible in FoFJK. - G2DrvN: MDV= 3355443016. - G2DrvN: will do 11 centers at a time, making 1 passes. - Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-12. - FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 3107 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - End of G2Drv F.D. properties file 721 does not exist. - End of G2Drv F.D. properties file 722 does not exist. - End of G2Drv F.D. properties file 788 does not exist. - Leave Link 1110 at Sat Jun 26 11:16:25 2021, MaxMem= 3355443200 cpu: 103.9 - (Enter /Local/ce_dana/g09/l1002.exe) - Minotr: UHF open shell wavefunction. - IDoAtm=1111111111 - Direct CPHF calculation. - Differentiating once with respect to nuclear coordinates. - Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. - Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. - NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. - MDV= 3355442904 using IRadAn= 1. - Generate precomputed XC quadrature information. - Keep R1 and R2 ints in memory in canonical form, NReq=22605689. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Solving linear equations simultaneously, MaxMat= 0. - There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. - 27 vectors produced by pass 0 Test12= 6.32D-15 3.03D-09 XBig12= 1.71D-01 2.30D-01. - AX will form 27 AO Fock derivatives at one time. - 27 vectors produced by pass 1 Test12= 6.32D-15 3.03D-09 XBig12= 9.13D-03 4.63D-02. - 27 vectors produced by pass 2 Test12= 6.32D-15 3.03D-09 XBig12= 1.97D-04 4.47D-03. - 27 vectors produced by pass 3 Test12= 6.32D-15 3.03D-09 XBig12= 1.94D-06 3.59D-04. - 27 vectors produced by pass 4 Test12= 6.32D-15 3.03D-09 XBig12= 1.29D-08 2.08D-05. - 27 vectors produced by pass 5 Test12= 6.32D-15 3.03D-09 XBig12= 6.11D-11 2.08D-06. - 16 vectors produced by pass 6 Test12= 6.32D-15 3.03D-09 XBig12= 2.32D-13 1.08D-07. - 3 vectors produced by pass 7 Test12= 6.32D-15 3.03D-09 XBig12= 8.00D-16 5.08D-09. - InvSVY: IOpt=1 It= 1 EMax= 2.78D-15 - Solved reduced A of dimension 181 with 27 vectors. - End of Minotr F.D. properties file 721 does not exist. - End of Minotr F.D. properties file 722 does not exist. - End of Minotr F.D. properties file 788 does not exist. - Leave Link 1002 at Sat Jun 26 11:16:41 2021, MaxMem= 3355443200 cpu: 149.5 - (Enter /Local/ce_dana/g09/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -10.17581 -10.17580 -10.17164 -0.80789 -0.65270 - Alpha occ. eigenvalues -- -0.59136 -0.47135 -0.46913 -0.40222 -0.35404 - Alpha occ. eigenvalues -- -0.34546 -0.33120 -0.17458 - Alpha virt. eigenvalues -- 0.04761 0.06985 0.08881 0.08947 0.11015 - Alpha virt. eigenvalues -- 0.12952 0.16612 0.19714 0.21183 0.25267 - Alpha virt. eigenvalues -- 0.28588 0.34759 0.35465 0.38983 0.42352 - Alpha virt. eigenvalues -- 0.43678 0.48623 0.51483 0.53210 0.55405 - Alpha virt. eigenvalues -- 0.59017 0.59937 0.60281 0.61326 0.61973 - Alpha virt. eigenvalues -- 0.73955 0.80056 0.93079 1.01774 1.01926 - Alpha virt. eigenvalues -- 1.19283 1.22437 1.32112 1.33666 1.39700 - Alpha virt. eigenvalues -- 1.41280 1.46728 1.47286 1.52129 1.56347 - Alpha virt. eigenvalues -- 1.56608 1.63448 1.63726 1.64252 1.70106 - Alpha virt. eigenvalues -- 1.70128 1.82443 1.85094 1.86511 1.89274 - Alpha virt. eigenvalues -- 1.98449 2.09232 2.12719 2.12946 2.13178 - Alpha virt. eigenvalues -- 2.22514 2.27813 2.29927 2.33257 2.35429 - Alpha virt. eigenvalues -- 2.42601 2.45108 2.47111 2.59471 2.60828 - Alpha virt. eigenvalues -- 2.61134 2.65051 2.65512 2.69310 2.90154 - Alpha virt. eigenvalues -- 2.90880 2.91848 3.10450 3.44466 3.47889 - Alpha virt. eigenvalues -- 3.57090 3.71034 3.90892 4.04841 4.47043 - Alpha virt. eigenvalues -- 23.79858 23.80967 23.85628 - Beta occ. eigenvalues -- -10.17227 -10.16565 -10.16564 -0.79166 -0.63149 - Beta occ. eigenvalues -- -0.58058 -0.46674 -0.45010 -0.39490 -0.34765 - Beta occ. eigenvalues -- -0.34280 -0.31312 - Beta virt. eigenvalues -- -0.04987 0.05057 0.07231 0.09181 0.09462 - Beta virt. eigenvalues -- 0.12339 0.13351 0.16730 0.20392 0.21559 - Beta virt. eigenvalues -- 0.25543 0.28886 0.35481 0.35684 0.41039 - Beta virt. eigenvalues -- 0.42581 0.44145 0.49883 0.53274 0.53714 - Beta virt. eigenvalues -- 0.56921 0.59346 0.60641 0.60786 0.62080 - Beta virt. eigenvalues -- 0.63192 0.74824 0.81582 0.94155 1.02790 - Beta virt. eigenvalues -- 1.03388 1.20149 1.22514 1.34019 1.34555 - Beta virt. eigenvalues -- 1.39846 1.41619 1.47480 1.47996 1.52502 - Beta virt. eigenvalues -- 1.56901 1.57904 1.63974 1.64274 1.64817 - Beta virt. eigenvalues -- 1.70373 1.70393 1.83123 1.86669 1.86728 - Beta virt. eigenvalues -- 1.90886 1.99783 2.09337 2.13236 2.13812 - Beta virt. eigenvalues -- 2.14523 2.23306 2.28521 2.30051 2.34940 - Beta virt. eigenvalues -- 2.36942 2.43840 2.45369 2.47230 2.59942 - Beta virt. eigenvalues -- 2.60849 2.61621 2.65500 2.66016 2.69369 - Beta virt. eigenvalues -- 2.90620 2.91556 2.91906 3.11681 3.46805 - Beta virt. eigenvalues -- 3.48763 3.57779 3.72217 3.91400 4.05799 - Beta virt. eigenvalues -- 4.47941 23.80996 23.81953 23.85741 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 C 5.390305 0.337157 -0.339581 -0.033052 0.376769 0.376767 - 2 C 0.337157 4.987762 0.337168 0.404335 -0.030797 -0.030797 - 3 C -0.339581 0.337168 5.390356 -0.033054 0.015892 0.015891 - 4 H -0.033052 0.404335 -0.033054 0.573565 -0.009962 0.004815 - 5 H 0.376769 -0.030797 0.015892 -0.009962 0.550506 -0.024088 - 6 H 0.376767 -0.030797 0.015891 0.004815 -0.024088 0.550499 - 7 H -0.033045 0.404337 -0.033028 -0.031894 0.004814 -0.009956 - 8 H 0.201259 -0.117687 0.201224 0.010703 -0.007639 -0.007638 - 9 H 0.015893 -0.030791 0.376754 -0.009957 -0.001159 -0.000740 - 10 H 0.015892 -0.030797 0.376750 0.004814 -0.000740 -0.001159 - 7 8 9 10 - 1 C -0.033045 0.201259 0.015893 0.015892 - 2 C 0.404337 -0.117687 -0.030791 -0.030797 - 3 C -0.033028 0.201224 0.376754 0.376750 - 4 H -0.031894 0.010703 -0.009957 0.004814 - 5 H 0.004814 -0.007639 -0.001159 -0.000740 - 6 H -0.009956 -0.007638 -0.000740 -0.001159 - 7 H 0.573514 0.010701 0.004811 -0.009953 - 8 H 0.010701 0.622715 -0.007632 -0.007632 - 9 H 0.004811 -0.007632 0.550508 -0.024088 - 10 H -0.009953 -0.007632 -0.024088 0.550512 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 C 0.945382 -0.009627 -0.329906 -0.000251 -0.031659 -0.031662 - 2 C -0.009627 -0.051051 -0.009618 0.002692 -0.000974 -0.000974 - 3 C -0.329906 -0.009618 0.945442 -0.000254 0.017255 0.017255 - 4 H -0.000251 0.002692 -0.000254 -0.000450 0.000317 -0.000163 - 5 H -0.031659 -0.000974 0.017255 0.000317 0.000577 0.008777 - 6 H -0.031662 -0.000974 0.017255 -0.000163 0.008777 0.000582 - 7 H -0.000252 0.002692 -0.000251 -0.000118 -0.000163 0.000318 - 8 H 0.006473 0.015818 0.006442 -0.001154 0.001312 0.001312 - 9 H 0.017256 -0.000974 -0.031670 0.000318 -0.001315 -0.000623 - 10 H 0.017256 -0.000974 -0.031670 -0.000162 -0.000623 -0.001315 - 7 8 9 10 - 1 C -0.000252 0.006473 0.017256 0.017256 - 2 C 0.002692 0.015818 -0.000974 -0.000974 - 3 C -0.000251 0.006442 -0.031670 -0.031670 - 4 H -0.000118 -0.001154 0.000318 -0.000162 - 5 H -0.000163 0.001312 -0.001315 -0.000623 - 6 H 0.000318 0.001312 -0.000623 -0.001315 - 7 H -0.000452 -0.001154 -0.000163 0.000317 - 8 H -0.001154 -0.120313 0.001312 0.001314 - 9 H -0.000163 0.001312 0.000595 0.008780 - 10 H 0.000317 0.001314 0.008780 0.000592 - Mulliken charges and spin densities: - 1 2 - 1 C -0.308363 0.583009 - 2 C -0.229890 -0.052989 - 3 C -0.308373 0.583025 - 4 H 0.119687 0.000775 - 5 H 0.126403 -0.006495 - 6 H 0.126406 -0.006492 - 7 H 0.119700 0.000773 - 8 H 0.101627 -0.088638 - 9 H 0.126402 -0.006484 - 10 H 0.126400 -0.006485 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 C 0.046073 0.481384 - 2 C 0.009498 -0.051441 - 3 C -0.055570 0.570057 - APT charges: - 1 - 1 C -0.804365 - 2 C -0.669439 - 3 C -0.804397 - 4 H 0.346838 - 5 H 0.375003 - 6 H 0.375003 - 7 H 0.346891 - 8 H 0.084446 - 9 H 0.375022 - 10 H 0.374997 - Sum of APT charges = -0.00000 - APT charges with hydrogens summed into heavy atoms: - 1 - 1 C 0.030087 - 2 C 0.024290 - 3 C -0.054378 - Electronic spatial extent (au): = 195.3738 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= 0.0001 Y= 0.3476 Z= -0.0000 Tot= 0.3476 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -21.7143 YY= -22.7362 ZZ= -20.0938 - XY= -0.0001 XZ= -0.0002 YZ= -0.0001 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= -0.1995 YY= -1.2214 ZZ= 1.4210 - XY= -0.0001 XZ= -0.0002 YZ= -0.0001 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= -0.0004 YYY= 3.2285 ZZZ= 0.0002 XYY= 0.0009 - XXY= -0.9795 XXZ= 0.0002 XZZ= 0.0002 YZZ= 0.5928 - YYZ= -0.0006 XYZ= -0.0001 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -158.2193 YYYY= -81.8364 ZZZZ= -43.5110 XXXY= -0.0006 - XXXZ= -0.0009 YYYX= -0.0003 YYYZ= -0.0014 ZZZX= -0.0001 - ZZZY= -0.0000 XXYY= -40.9890 XXZZ= -29.0280 YYZZ= -19.8156 - XXYZ= -0.0001 YYXZ= -0.0003 ZZXY= -0.0002 - N-N= 7.732326534577D+01 E-N=-4.284184615608D+02 KE= 1.178037145146D+02 - Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 - Approx polarizability: 66.531 0.001 45.415 -0.000 0.000 46.705 - Isotropic Fermi Contact Couplings - Atom a.u. MegaHertz Gauss 10(-4) cm-1 - 1 C(13) 0.25373 285.24215 101.78149 95.14654 - 2 C(13) -0.02144 -24.10463 -8.60113 -8.04044 - 3 C(13) 0.25385 285.37073 101.82737 95.18943 - 4 H(1) 0.00047 2.10270 0.75030 0.70139 - 5 H(1) -0.00222 -9.90501 -3.53435 -3.30396 - 6 H(1) -0.00221 -9.89976 -3.53248 -3.30220 - 7 H(1) 0.00047 2.10153 0.74988 0.70100 - 8 H(1) -0.03485 -155.77132 -55.58308 -51.95972 - 9 H(1) -0.00221 -9.88253 -3.52633 -3.29646 - 10 H(1) -0.00221 -9.88605 -3.52759 -3.29763 - -------------------------------------------------------- - Center ---- Spin Dipole Couplings ---- - 3XX-RR 3YY-RR 3ZZ-RR - -------------------------------------------------------- - 1 Atom 0.241702 0.093902 -0.335604 - 2 Atom -0.008855 0.024752 -0.015898 - 3 Atom 0.241628 0.093970 -0.335598 - 4 Atom -0.001213 0.008660 -0.007447 - 5 Atom 0.002131 -0.022774 0.020643 - 6 Atom 0.002134 -0.022773 0.020639 - 7 Atom -0.001213 0.008660 -0.007447 - 8 Atom 0.134981 -0.032110 -0.102871 - 9 Atom 0.002134 -0.022773 0.020640 - 10 Atom 0.002130 -0.022773 0.020643 - -------------------------------------------------------- - XY XZ YZ - -------------------------------------------------------- - 1 Atom 0.481051 -0.000001 -0.000002 - 2 Atom -0.000002 -0.000002 -0.000003 - 3 Atom -0.481042 0.000027 -0.000022 - 4 Atom 0.000000 0.000000 0.007719 - 5 Atom 0.012524 0.033819 -0.011778 - 6 Atom 0.012523 -0.033821 0.011782 - 7 Atom -0.000000 0.000000 -0.007716 - 8 Atom 0.000001 -0.000002 0.000004 - 9 Atom -0.012527 -0.033820 -0.011771 - 10 Atom -0.012527 0.033820 0.011772 - -------------------------------------------------------- - - - --------------------------------------------------------------------------------- - Anisotropic Spin Dipole Couplings in Principal Axis System - --------------------------------------------------------------------------------- - - Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes - - Baa -0.3356 -45.035 -16.070 -15.022 -0.0000 0.0000 1.0000 - 1 C(13) Bbb -0.3189 -42.792 -15.269 -14.274 -0.6512 0.7589 -0.0001 - Bcc 0.6545 87.827 31.339 29.296 0.7589 0.6512 -0.0000 - - Baa -0.0159 -2.133 -0.761 -0.712 0.0003 0.0001 1.0000 - 2 C(13) Bbb -0.0089 -1.188 -0.424 -0.396 1.0000 0.0001 -0.0003 - Bcc 0.0248 3.322 1.185 1.108 -0.0001 1.0000 -0.0001 - - Baa -0.3356 -45.034 -16.069 -15.022 -0.0001 -0.0000 1.0000 - 3 C(13) Bbb -0.3189 -42.790 -15.269 -14.273 0.6513 0.7588 0.0001 - Bcc 0.6545 87.824 31.338 29.295 0.7588 -0.6513 0.0000 - - Baa -0.0105 -5.629 -2.008 -1.877 0.0000 -0.3729 0.9279 - 4 H(1) Bbb -0.0012 -0.647 -0.231 -0.216 1.0000 -0.0000 -0.0000 - Bcc 0.0118 6.276 2.239 2.093 0.0000 0.9279 0.3729 - - Baa -0.0403 -21.529 -7.682 -7.181 -0.5605 0.6980 0.4456 - 5 H(1) Bbb -0.0061 -3.280 -1.170 -1.094 0.5696 0.7156 -0.4044 - Bcc 0.0465 24.809 8.852 8.275 0.6011 -0.0271 0.7987 - - Baa -0.0404 -21.530 -7.682 -7.182 -0.5605 0.6980 -0.4457 - 6 H(1) Bbb -0.0061 -3.279 -1.170 -1.094 0.5696 0.7156 0.4044 - Bcc 0.0465 24.810 8.853 8.276 -0.6012 0.0272 0.7987 - - Baa -0.0105 -5.627 -2.008 -1.877 -0.0000 0.3728 0.9279 - 7 H(1) Bbb -0.0012 -0.647 -0.231 -0.216 1.0000 0.0000 0.0000 - Bcc 0.0118 6.275 2.239 2.093 -0.0000 0.9279 -0.3728 - - Baa -0.1029 -54.887 -19.585 -18.308 0.0000 -0.0001 1.0000 - 8 H(1) Bbb -0.0321 -17.132 -6.113 -5.715 -0.0000 1.0000 0.0001 - Bcc 0.1350 72.019 25.698 24.023 1.0000 0.0000 -0.0000 - - Baa -0.0403 -21.527 -7.682 -7.181 0.5606 0.6980 0.4456 - 9 H(1) Bbb -0.0061 -3.281 -1.171 -1.094 -0.5695 0.7156 -0.4045 - Bcc 0.0465 24.809 8.852 8.275 -0.6012 -0.0270 0.7986 - - Baa -0.0403 -21.528 -7.682 -7.181 0.5606 0.6980 -0.4456 - 10 H(1) Bbb -0.0061 -3.281 -1.171 -1.094 -0.5695 0.7156 0.4045 - Bcc 0.0465 24.809 8.852 8.275 0.6012 0.0270 0.7987 - - - --------------------------------------------------------------------------------- - - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Sat Jun 26 11:16:41 2021, MaxMem= 3355443200 cpu: 2.2 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral second derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:16:42 2021, MaxMem= 3355443200 cpu: 4.8 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:16:42 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral second derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 100147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 100147 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:16:52 2021, MaxMem= 3355443200 cpu: 93.9 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole = 5.26165938D-05 1.36772475D-01-5.46262622D-06 - Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 - 0.00000000D+00 0.00000000D+00 0.00000000D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.009553796 -0.000739885 0.002993774 - 2 6 -0.003475876 -0.006923094 0.005649447 - 3 6 -0.008727791 0.002350030 -0.004318510 - 4 1 0.000371965 0.004892472 0.001140157 - 5 1 -0.003891632 0.003554385 0.002689652 - 6 1 -0.002156446 -0.003212687 -0.004449269 - 7 1 0.001761584 -0.000595105 -0.004654393 - 8 1 0.001149883 0.002286373 -0.001895469 - 9 1 0.001846266 0.002579904 0.005001204 - 10 1 0.003568250 -0.004192393 -0.002156594 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.009553796 RMS 0.004055914 - Force constants in Cartesian coordinates: - 1 2 3 4 5 - 1 0.493568D+00 - 2 0.349494D-01 0.323538D+00 - 3 -0.522375D-01 0.244757D+00 0.328493D+00 - 4 -0.172854D+00 -0.383636D-01 0.144077D-01 0.385814D+00 - 5 -0.558135D-01 -0.835354D-01 -0.120666D-01 0.245607D-01 0.561492D+00 - 6 0.309398D-01 -0.785159D-02 -0.671362D-01 -0.711933D-01 0.272539D-01 - 7 -0.944373D-01 0.784137D-01 -0.100791D+00 -0.742713D-01 0.512458D-01 - 8 -0.825797D-02 0.419638D-01 -0.272524D-01 0.338016D-01 -0.116844D+00 - 9 -0.186928D-01 -0.631316D-02 0.167676D-01 -0.301399D-01 0.453477D-01 - 10 -0.278988D-02 -0.280885D-01 -0.102463D-01 -0.476590D-01 -0.153559D-01 - 11 -0.597455D-03 -0.647969D-02 -0.203447D-02 -0.160646D-01 -0.280003D+00 - 12 0.710750D-03 0.265091D-02 -0.734740D-03 -0.259588D-02 -0.607251D-01 - 13 -0.162094D+00 0.956289D-01 0.935936D-01 -0.126000D-01 0.135479D-01 - 14 0.959008D-01 -0.127464D+00 -0.932992D-01 -0.127374D-01 0.960845D-02 - 15 0.871517D-01 -0.795456D-01 -0.971550D-01 0.152630D-02 -0.480563D-02 - 16 -0.821087D-01 -0.629346D-01 -0.669456D-01 -0.759204D-02 -0.130977D-01 - 17 -0.600854D-01 -0.124451D+00 -0.116924D+00 -0.119714D-02 -0.815870D-02 - 18 -0.634603D-01 -0.131432D+00 -0.180198D+00 0.575032D-02 0.764728D-02 - 19 -0.113522D-01 0.711880D-02 0.260134D-01 -0.764288D-01 0.117142D-01 - 20 -0.402776D-02 0.672079D-03 0.907097D-02 0.124189D-01 -0.555963D-01 - 21 -0.423194D-03 0.437751D-03 0.682434D-03 0.809032D-01 -0.331586D-01 - 22 0.329222D-01 -0.819034D-01 0.922190D-01 0.106176D-01 -0.166616D-01 - 23 -0.780794D-03 -0.199199D-01 -0.750254D-02 -0.166642D-01 -0.232799D-01 - 24 0.153715D-01 -0.271019D-01 0.174615D-02 0.170980D-01 0.229474D-01 - 25 -0.729532D-03 -0.206614D-03 0.455267D-02 -0.250256D-02 -0.211895D-02 - 26 -0.181607D-02 -0.156678D-02 0.233449D-02 0.643701D-02 0.871941D-02 - 27 -0.920936D-03 0.283980D-02 -0.152544D-02 -0.230292D-02 -0.977241D-02 - 28 -0.124253D-03 -0.461408D-02 -0.565660D-03 -0.252353D-02 0.197891D-02 - 29 0.528738D-03 -0.275747D-02 0.291675D-02 0.780871D-02 -0.124028D-01 - 30 0.156101D-02 0.155823D-02 -0.939182D-03 -0.134535D-01 0.173321D-01 - 6 7 8 9 10 - 6 0.541147D+00 - 7 -0.466685D-01 0.248121D+00 - 8 0.411305D-01 -0.188263D+00 0.406530D+00 - 9 -0.132288D+00 0.998884D-01 0.112174D+00 0.490769D+00 - 10 -0.229711D-02 -0.108479D-02 0.158251D-01 0.593611D-02 0.517661D-01 - 11 -0.589741D-01 0.250745D-03 -0.141419D-01 -0.432835D-02 0.178474D-01 - 12 -0.651771D-01 0.130524D-04 0.205693D-01 0.522351D-02 0.384062D-02 - 13 0.108410D-01 -0.991317D-04 -0.210783D-02 -0.167461D-02 0.172297D-02 - 14 0.924194D-02 -0.122905D-02 -0.136231D-02 0.367458D-02 0.153959D-02 - 15 -0.468001D-02 0.349450D-02 0.136733D-02 -0.235886D-02 -0.905297D-03 - 16 -0.171942D-01 -0.325894D-03 0.120841D-02 0.205026D-02 -0.315710D-02 - 17 -0.987578D-02 -0.320945D-02 -0.310709D-02 0.952950D-03 -0.311089D-02 - 18 0.808192D-02 0.233433D-03 0.411550D-02 -0.387992D-03 0.228939D-02 - 19 0.806007D-01 0.444485D-02 -0.453281D-02 -0.164999D-01 0.938351D-03 - 20 -0.349071D-01 -0.529947D-02 0.241314D-02 0.168698D-01 0.111733D-01 - 21 -0.260897D+00 0.490031D-02 -0.407739D-02 -0.168464D-01 0.226433D-02 - 22 0.170978D-01 0.864754D-01 0.479213D-01 -0.178260D-01 -0.401295D-03 - 23 0.229489D-01 -0.331938D-01 -0.380426D-01 0.183708D-02 -0.876152D-03 - 24 -0.124197D-01 0.590156D-01 0.214342D-01 -0.336860D-01 0.937208D-03 - 25 -0.412707D-02 -0.503571D-01 -0.256516D-01 -0.764258D-01 0.723407D-03 - 26 0.202008D-01 -0.172864D-01 -0.908198D-01 -0.102298D+00 -0.132751D-02 - 27 -0.138866D-01 -0.663331D-01 -0.946149D-01 -0.245528D+00 0.604796D-03 - 28 0.200099D-02 -0.118465D+00 0.130056D+00 0.533843D-01 -0.586906D-04 - 29 -0.916726D-02 0.118570D+00 -0.186589D+00 -0.679160D-01 0.237353D-02 - 30 0.725576D-02 0.462475D-01 -0.748456D-01 -0.816649D-01 -0.242371D-02 - 11 12 13 14 15 - 11 0.303514D+00 - 12 0.626622D-01 0.672094D-01 - 13 -0.123686D-03 0.109644D-03 0.170480D+00 - 14 0.130247D-02 0.462931D-03 -0.999059D-01 0.129521D+00 - 15 0.591364D-04 0.123263D-02 -0.969517D-01 0.889632D-01 0.104055D+00 - 16 -0.306584D-03 -0.444518D-03 0.952083D-02 0.104669D-01 0.158545D-01 - 17 -0.282846D-03 0.102314D-03 -0.842602D-02 -0.623707D-02 -0.116910D-01 - 18 0.124645D-02 0.373087D-03 -0.596662D-02 -0.432175D-02 -0.616908D-02 - 19 0.128371D-03 -0.240139D-02 -0.302950D-02 -0.343772D-02 0.203799D-02 - 20 -0.324952D-02 -0.290969D-01 -0.443505D-03 -0.416044D-03 0.734791D-03 - 21 -0.167114D-02 -0.637876D-02 -0.721509D-03 0.478265D-03 0.379161D-03 - 22 -0.652086D-03 0.103151D-02 -0.322796D-02 0.829479D-02 -0.110846D-01 - 23 -0.118152D-02 0.162363D-02 0.152517D-02 -0.608716D-02 0.607645D-02 - 24 0.106706D-02 -0.175174D-02 0.108177D-02 -0.485026D-02 0.423920D-02 - 25 0.272677D-03 -0.436704D-03 -0.100453D-02 0.109648D-02 -0.112609D-02 - 26 0.175125D-02 -0.667637D-03 -0.765020D-05 0.861392D-03 -0.555030D-03 - 27 -0.106440D-03 0.178244D-02 -0.317954D-03 -0.247847D-03 0.235057D-03 - 28 -0.754803D-03 0.172928D-03 0.331335D-03 0.115498D-04 0.263250D-05 - 29 -0.122912D-02 0.241822D-02 0.312617D-03 0.273642D-03 -0.603696D-03 - 30 0.207961D-02 -0.177877D-02 0.637447D-05 -0.101865D-03 0.222267D-03 - 16 17 18 19 20 - 16 0.854711D-01 - 17 0.662844D-01 0.133818D+00 - 18 0.692978D-01 0.129492D+00 0.184810D+00 - 19 0.182750D-02 0.104813D-02 -0.139716D-02 0.833783D-01 - 20 -0.712157D-04 0.142567D-02 0.835753D-04 -0.126804D-01 0.568863D-01 - 21 0.225785D-03 0.352800D-03 0.100431D-02 -0.875973D-01 0.342959D-01 - 22 -0.302078D-02 0.756862D-02 -0.543329D-02 -0.250439D-03 -0.102309D-02 - 23 -0.167287D-02 0.611982D-02 -0.622213D-02 -0.798542D-03 -0.236553D-02 - 24 -0.243124D-02 0.857247D-02 -0.817512D-02 0.594099D-03 0.148939D-02 - 25 0.354069D-03 0.175802D-03 0.489228D-04 -0.134293D-03 -0.343179D-03 - 26 0.551336D-04 0.288924D-03 -0.900070D-04 0.232710D-02 -0.149760D-02 - 27 -0.125447D-03 -0.635399D-03 0.184049D-03 -0.245844D-02 0.173839D-02 - 28 -0.968979D-03 0.951969D-03 -0.136245D-02 0.606366D-03 0.296430D-03 - 29 0.681186D-04 0.583733D-03 -0.519815D-03 -0.887177D-03 0.172774D-02 - 30 -0.287365D-03 -0.346771D-03 0.477146D-03 0.110799D-02 -0.278803D-03 - 21 22 23 24 25 - 21 0.282288D+00 - 22 0.498849D-03 -0.106505D+00 - 23 0.930855D-03 0.460325D-01 0.812133D-01 - 24 -0.720681D-03 -0.815845D-01 -0.178106D-01 0.478397D-01 - 25 0.438174D-03 -0.677475D-02 -0.367710D-02 -0.125701D-01 0.521258D-01 - 26 0.279992D-02 -0.261169D-02 -0.324250D-02 -0.716255D-02 0.224322D-01 - 27 -0.143369D-02 0.290089D-02 0.135860D-02 0.494959D-02 0.735984D-01 - 28 -0.488723D-03 -0.983521D-02 0.101058D-01 0.248765D-02 0.829950D-02 - 29 -0.388370D-03 -0.696533D-02 0.678600D-02 0.141477D-02 0.802031D-02 - 30 0.192242D-02 0.218047D-02 -0.324022D-02 -0.202127D-02 0.160476D-01 - 26 27 28 29 30 - 26 0.913294D-01 - 27 0.101106D+00 0.260583D+00 - 28 -0.820213D-02 -0.464530D-02 0.122739D+00 - 29 -0.582366D-02 -0.166540D-02 -0.129830D+00 0.199431D+00 - 30 -0.156674D-01 -0.536065D-02 -0.509864D-01 0.735108D-01 0.818872D-01 - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Leave Link 716 at Sat Jun 26 11:16:52 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Red2BG is reusing G-inverse. - Internal Forces: Max 0.005913129 RMS 0.002018519 - Search for a saddle point. - Step number 1 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Second derivative matrix not updated -- analytic derivatives used. - ITU= 0 - Eigenvalues --- -0.11466 0.00091 0.00718 0.02448 0.02448 - Eigenvalues --- 0.02580 0.03194 0.04200 0.04918 0.05727 - Eigenvalues --- 0.06994 0.07022 0.07376 0.08619 0.09228 - Eigenvalues --- 0.16610 0.23374 0.26380 0.31692 0.32559 - Eigenvalues --- 0.32819 0.32908 0.32932 0.33060 - Eigenvectors required to have negative eigenvalues: - R8 R4 A3 A13 R5 - 1 0.66655 -0.66652 0.17081 -0.17080 -0.07766 - R1 D5 D3 D18 D20 - 1 0.07764 0.05370 -0.05369 0.05368 -0.05367 - RFO step: Lambda0=7.168624722D-11 Lambda=-7.70389415D-04. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.842 - Iteration 1 RMS(Cart)= 0.00471415 RMS(Int)= 0.00002961 - Iteration 2 RMS(Cart)= 0.00002236 RMS(Int)= 0.00001318 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001318 - ITry= 1 IFail=0 DXMaxC= 1.08D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.88469 0.00270 0.00000 0.00810 0.00809 2.89278 - R2 2.07247 -0.00591 0.00000 -0.01553 -0.01553 2.05694 - R3 2.07241 -0.00589 0.00000 -0.01547 -0.01547 2.05693 - R4 2.63218 0.00236 0.00000 0.01876 0.01877 2.65095 - R5 2.88488 0.00265 0.00000 0.00794 0.00793 2.89281 - R6 2.07719 -0.00504 0.00000 -0.01335 -0.01335 2.06384 - R7 2.07710 -0.00501 0.00000 -0.01327 -0.01327 2.06383 - R8 2.63225 0.00236 0.00000 0.01870 0.01872 2.65096 - R9 2.07248 -0.00591 0.00000 -0.01554 -0.01554 2.05694 - R10 2.07246 -0.00590 0.00000 -0.01552 -0.01552 2.05694 - A1 2.05644 0.00015 0.00000 0.00132 0.00130 2.05774 - A2 2.05646 0.00015 0.00000 0.00130 0.00128 2.05774 - A3 1.42665 0.00011 0.00000 0.00162 0.00162 1.42827 - A4 2.00639 -0.00012 0.00000 0.00484 0.00480 2.01119 - A5 1.90817 -0.00016 0.00000 -0.00699 -0.00700 1.90117 - A6 1.90815 -0.00016 0.00000 -0.00699 -0.00699 1.90116 - A7 1.60927 -0.00014 0.00000 0.00351 0.00349 1.61276 - A8 1.99047 0.00004 0.00000 -0.00188 -0.00187 1.98860 - A9 1.99061 0.00004 0.00000 -0.00199 -0.00198 1.98863 - A10 1.99046 0.00004 0.00000 -0.00188 -0.00187 1.98860 - A11 1.99074 0.00003 0.00000 -0.00210 -0.00209 1.98865 - A12 1.88495 -0.00001 0.00000 0.00374 0.00374 1.88869 - A13 1.42656 0.00012 0.00000 0.00169 0.00169 1.42825 - A14 2.05643 0.00014 0.00000 0.00132 0.00131 2.05774 - A15 2.05639 0.00015 0.00000 0.00136 0.00134 2.05773 - A16 1.90833 -0.00017 0.00000 -0.00712 -0.00712 1.90120 - A17 1.90823 -0.00017 0.00000 -0.00705 -0.00706 1.90117 - A18 2.00637 -0.00012 0.00000 0.00486 0.00482 2.01119 - A19 1.82070 -0.00009 0.00000 -0.00682 -0.00680 1.81391 - D1 -1.87713 0.00012 0.00000 0.00702 0.00703 -1.87010 - D2 0.17581 0.00011 0.00000 0.00622 0.00622 0.18204 - D3 2.35276 0.00015 0.00000 0.00811 0.00812 2.36088 - D4 1.87717 -0.00013 0.00000 -0.00710 -0.00711 1.87006 - D5 -2.35307 -0.00015 0.00000 -0.00791 -0.00792 -2.36099 - D6 -0.17613 -0.00010 0.00000 -0.00602 -0.00602 -0.18214 - D7 0.00004 -0.00000 0.00000 -0.00004 -0.00005 -0.00001 - D8 2.05298 -0.00002 0.00000 -0.00085 -0.00085 2.05213 - D9 -2.05326 0.00003 0.00000 0.00104 0.00105 -2.05221 - D10 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00001 - D11 2.03632 0.00019 0.00000 0.00187 0.00185 2.03817 - D12 -2.03643 -0.00019 0.00000 -0.00174 -0.00172 -2.03815 - D13 -0.00004 0.00000 0.00000 0.00004 0.00005 0.00001 - D14 1.87726 -0.00012 0.00000 -0.00713 -0.00714 1.87012 - D15 -1.87722 0.00013 0.00000 0.00714 0.00715 -1.87007 - D16 -2.05298 0.00002 0.00000 0.00085 0.00086 -2.05213 - D17 -0.17569 -0.00011 0.00000 -0.00632 -0.00633 -0.18201 - D18 2.35302 0.00014 0.00000 0.00795 0.00796 2.36098 - D19 2.05315 -0.00002 0.00000 -0.00095 -0.00095 2.05220 - D20 -2.35274 -0.00015 0.00000 -0.00813 -0.00814 -2.36087 - D21 0.17597 0.00011 0.00000 0.00615 0.00615 0.18212 - D22 0.00004 -0.00000 0.00000 -0.00005 -0.00005 -0.00001 - D23 -2.03629 -0.00019 0.00000 -0.00189 -0.00187 -2.03816 - D24 2.03632 0.00019 0.00000 0.00183 0.00181 2.03813 - Item Value Threshold Converged? - Maximum Force 0.005913 0.000015 NO - RMS Force 0.002019 0.000010 NO - Maximum Displacement 0.010756 0.000060 NO - RMS Displacement 0.004727 0.000040 NO - Predicted change in Energy=-3.767296D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:16:52 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.570470 -0.698061 -0.173984 - 2 6 0 -0.824829 -1.287523 0.047367 - 3 6 0 -1.454304 -0.353595 -0.989415 - 4 1 0 -0.903400 -2.347156 -0.205153 - 5 1 0 1.299380 -1.302370 -0.710924 - 6 1 0 0.981812 -0.057034 0.603626 - 7 1 0 -1.209059 -1.148566 1.060188 - 8 1 0 -0.129517 0.095564 -1.094902 - 9 1 0 -1.758852 -0.782101 -1.942535 - 10 1 0 -2.076363 0.463225 -0.627961 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.530791 0.000000 - 3 C 2.209818 1.530809 0.000000 - 4 H 2.211963 1.092136 2.211978 0.000000 - 5 H 1.088486 2.255546 2.925834 2.489904 0.000000 - 6 H 1.088483 2.255544 2.925814 3.074541 1.838409 - 7 H 2.211982 1.092131 2.212012 1.769501 3.074534 - 8 H 1.402823 1.923841 1.402830 2.712458 2.035535 - 9 H 2.925846 2.255562 1.088487 2.489918 3.337713 - 10 H 2.925817 2.255554 1.088486 3.074549 3.810492 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.489942 0.000000 - 8 H 2.035519 2.712506 0.000000 - 9 H 3.810498 3.074559 2.035561 0.000000 - 10 H 3.337651 2.489967 2.035538 1.838411 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 9.12D-05 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.104904 -0.332043 0.000003 - 2 6 0 0.000011 0.727453 -0.000009 - 3 6 0 -1.104914 -0.332037 0.000002 - 4 1 0 0.000014 1.367723 0.884760 - 5 1 0 1.668842 -0.479829 0.919206 - 6 1 0 1.668819 -0.479873 -0.919204 - 7 1 0 0.000031 1.367765 -0.884741 - 8 1 0 -0.000004 -1.196388 0.000021 - 9 1 0 -1.668871 -0.479796 0.919199 - 10 1 0 -1.668832 -0.479840 -0.919211 - --------------------------------------------------------------------- - Rotational constants (GHZ): 25.1202109 11.1045286 9.0795134 - Leave Link 202 at Sat Jun 26 11:16:52 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 77.3206980372 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:16:53 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.27D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:16:53 2021, MaxMem= 3355443200 cpu: 1.4 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:16:53 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 1.000000 0.000013 -0.000005 -0.000020 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7589 S= 0.5045 - Leave Link 401 at Sat Jun 26 11:16:53 2021, MaxMem= 3355443200 cpu: 0.2 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -118.440541123533 - DIIS: error= 1.05D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.440541123533 IErMin= 1 ErrMin= 1.05D-03 - ErrMax= 1.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-04 BMatP= 3.34D-04 - IDIUse=3 WtCom= 9.89D-01 WtEn= 1.05D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.566 Goal= None Shift= 0.000 - Gap= 0.731 Goal= None Shift= 0.000 - GapD= 0.566 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=1.17D-04 MaxDP=3.12D-03 OVMax= 3.96D-03 - - Cycle 2 Pass 1 IDiag 1: - E= -118.440629747974 Delta-E= -0.000088624441 Rises=F Damp=F - DIIS: error= 2.70D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.440629747974 IErMin= 2 ErrMin= 2.70D-04 - ErrMax= 2.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-05 BMatP= 3.34D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.70D-03 - Coeff-Com: 0.114D+00 0.886D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.114D+00 0.886D+00 - Gap= 0.223 Goal= None Shift= 0.000 - Gap= 0.262 Goal= None Shift= 0.000 - RMSDP=4.14D-05 MaxDP=9.43D-04 DE=-8.86D-05 OVMax= 1.67D-03 - - Cycle 3 Pass 1 IDiag 1: - E= -118.440633448505 Delta-E= -0.000003700531 Rises=F Damp=F - DIIS: error= 2.51D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.440633448505 IErMin= 3 ErrMin= 2.51D-04 - ErrMax= 2.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-05 BMatP= 2.58D-05 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.51D-03 - Coeff-Com: 0.278D-02 0.412D+00 0.586D+00 - Coeff-En: 0.000D+00 0.297D+00 0.703D+00 - Coeff: 0.278D-02 0.411D+00 0.586D+00 - Gap= 0.223 Goal= None Shift= 0.000 - Gap= 0.262 Goal= None Shift= 0.000 - RMSDP=2.32D-05 MaxDP=6.74D-04 DE=-3.70D-06 OVMax= 6.36D-04 - - Cycle 4 Pass 1 IDiag 1: - E= -118.440636886806 Delta-E= -0.000003438301 Rises=F Damp=F - DIIS: error= 6.59D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.440636886806 IErMin= 4 ErrMin= 6.59D-05 - ErrMax= 6.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-07 BMatP= 1.33D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.665D-02 0.116D+00 0.242D+00 0.649D+00 - Coeff: -0.665D-02 0.116D+00 0.242D+00 0.649D+00 - Gap= 0.223 Goal= None Shift= 0.000 - Gap= 0.262 Goal= None Shift= 0.000 - RMSDP=4.35D-06 MaxDP=7.43D-05 DE=-3.44D-06 OVMax= 1.23D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -118.440637049484 Delta-E= -0.000000162678 Rises=F Damp=F - DIIS: error= 1.21D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.440637049484 IErMin= 5 ErrMin= 1.21D-05 - ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-08 BMatP= 6.57D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.188D-02 0.530D-02 0.285D-01 0.190D+00 0.778D+00 - Coeff: -0.188D-02 0.530D-02 0.285D-01 0.190D+00 0.778D+00 - Gap= 0.223 Goal= None Shift= 0.000 - Gap= 0.262 Goal= None Shift= 0.000 - RMSDP=1.16D-06 MaxDP=2.30D-05 DE=-1.63D-07 OVMax= 5.52D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -118.440637058378 Delta-E= -0.000000008894 Rises=F Damp=F - DIIS: error= 4.42D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.440637058378 IErMin= 6 ErrMin= 4.42D-06 - ErrMax= 4.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-09 BMatP= 2.73D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.933D-04-0.102D-01-0.159D-01-0.155D-01 0.228D+00 0.814D+00 - Coeff: 0.933D-04-0.102D-01-0.159D-01-0.155D-01 0.228D+00 0.814D+00 - Gap= 0.223 Goal= None Shift= 0.000 - Gap= 0.262 Goal= None Shift= 0.000 - RMSDP=5.25D-07 MaxDP=1.50D-05 DE=-8.89D-09 OVMax= 1.89D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -118.440637059465 Delta-E= -0.000000001086 Rises=F Damp=F - DIIS: error= 2.27D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -118.440637059465 IErMin= 7 ErrMin= 2.27D-06 - ErrMax= 2.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-10 BMatP= 3.12D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.303D-03-0.469D-02-0.979D-02-0.347D-01-0.112D-01 0.331D+00 - Coeff-Com: 0.729D+00 - Coeff: 0.303D-03-0.469D-02-0.979D-02-0.347D-01-0.112D-01 0.331D+00 - Coeff: 0.729D+00 - Gap= 0.223 Goal= None Shift= 0.000 - Gap= 0.262 Goal= None Shift= 0.000 - RMSDP=1.80D-07 MaxDP=3.42D-06 DE=-1.09D-09 OVMax= 6.69D-06 - - Cycle 8 Pass 1 IDiag 1: - E= -118.440637059696 Delta-E= -0.000000000231 Rises=F Damp=F - DIIS: error= 7.85D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -118.440637059696 IErMin= 8 ErrMin= 7.85D-07 - ErrMax= 7.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.66D-11 BMatP= 7.06D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.917D-04 0.359D-03-0.176D-03-0.874D-02-0.432D-01-0.539D-01 - Coeff-Com: 0.232D+00 0.873D+00 - Coeff: 0.917D-04 0.359D-03-0.176D-03-0.874D-02-0.432D-01-0.539D-01 - Coeff: 0.232D+00 0.873D+00 - Gap= 0.223 Goal= None Shift= 0.000 - Gap= 0.262 Goal= None Shift= 0.000 - RMSDP=7.53D-08 MaxDP=1.60D-06 DE=-2.31D-10 OVMax= 3.31D-06 - - Cycle 9 Pass 1 IDiag 1: - E= -118.440637059728 Delta-E= -0.000000000032 Rises=F Damp=F - DIIS: error= 1.17D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -118.440637059728 IErMin= 9 ErrMin= 1.17D-07 - ErrMax= 1.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-12 BMatP= 7.66D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.656D-05 0.355D-03 0.523D-03 0.945D-03-0.631D-02-0.287D-01 - Coeff-Com: -0.671D-02 0.140D+00 0.900D+00 - Coeff: -0.656D-05 0.355D-03 0.523D-03 0.945D-03-0.631D-02-0.287D-01 - Coeff: -0.671D-02 0.140D+00 0.900D+00 - Gap= 0.223 Goal= None Shift= 0.000 - Gap= 0.262 Goal= None Shift= 0.000 - RMSDP=2.07D-08 MaxDP=5.61D-07 DE=-3.22D-11 OVMax= 9.38D-07 - - Cycle 10 Pass 1 IDiag 1: - E= -118.440637059730 Delta-E= -0.000000000002 Rises=F Damp=F - DIIS: error= 1.40D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -118.440637059730 IErMin= 9 ErrMin= 1.17D-07 - ErrMax= 1.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-12 BMatP= 4.94D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.277D-04 0.150D-03 0.392D-03 0.286D-02 0.645D-02-0.548D-02 - Coeff-Com: -0.621D-01-0.127D+00 0.605D+00 0.579D+00 - Coeff: -0.277D-04 0.150D-03 0.392D-03 0.286D-02 0.645D-02-0.548D-02 - Coeff: -0.621D-01-0.127D+00 0.605D+00 0.579D+00 - Gap= 0.223 Goal= None Shift= 0.000 - Gap= 0.262 Goal= None Shift= 0.000 - RMSDP=1.07D-08 MaxDP=2.63D-07 DE=-1.82D-12 OVMax= 5.04D-07 - - Cycle 11 Pass 1 IDiag 1: - E= -118.440637059731 Delta-E= -0.000000000002 Rises=F Damp=F - DIIS: error= 1.23D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -118.440637059731 IErMin=11 ErrMin= 1.23D-08 - ErrMax= 1.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-14 BMatP= 4.57D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.241D-05-0.383D-04-0.521D-04-0.231D-03 0.819D-04 0.277D-02 - Coeff-Com: 0.454D-02-0.739D-02-0.975D-01-0.237D-01 0.112D+01 - Coeff: 0.241D-05-0.383D-04-0.521D-04-0.231D-03 0.819D-04 0.277D-02 - Coeff: 0.454D-02-0.739D-02-0.975D-01-0.237D-01 0.112D+01 - Gap= 0.223 Goal= None Shift= 0.000 - Gap= 0.262 Goal= None Shift= 0.000 - RMSDP=1.94D-09 MaxDP=3.53D-08 DE=-1.51D-12 OVMax= 9.59D-08 - - SCF Done: E(UB3LYP) = -118.440637060 A.U. after 11 cycles - NFock= 11 Conv=0.19D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7591 S= 0.5046 - = 0.00000000000 - KE= 1.178397938617D+02 PE=-4.284423844483D+02 EE= 1.148412554897D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7591, after 0.7500 - Leave Link 502 at Sat Jun 26 11:17:00 2021, MaxMem= 3355443200 cpu: 61.2 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:17:00 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:17:00 2021, MaxMem= 3355443200 cpu: 2.5 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:17:00 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:17:01 2021, MaxMem= 3355443200 cpu: 12.5 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole = 8.68797563D-06 1.36655310D-01-2.96081906D-06 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.001459969 -0.000165562 0.000508260 - 2 6 -0.000530992 -0.001055982 0.000861790 - 3 6 -0.001382441 0.000313855 -0.000628072 - 4 1 0.000054579 0.000698446 0.000159053 - 5 1 -0.000544368 0.000503230 0.000360283 - 6 1 -0.000304310 -0.000433791 -0.000628051 - 7 1 0.000252147 -0.000080573 -0.000664762 - 8 1 0.000215338 0.000428255 -0.000354929 - 9 1 0.000270918 0.000364697 0.000688522 - 10 1 0.000509159 -0.000572575 -0.000302095 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001459969 RMS 0.000607134 - Leave Link 716 at Sat Jun 26 11:17:01 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000822266 RMS 0.000292740 - Search for a saddle point. - Step number 2 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 - ITU= 0 0 - Eigenvalues --- -0.11466 0.00091 0.00718 0.02383 0.02447 - Eigenvalues --- 0.02580 0.03194 0.04198 0.04918 0.05727 - Eigenvalues --- 0.06974 0.07022 0.07376 0.08545 0.09228 - Eigenvalues --- 0.16603 0.23374 0.26343 0.31692 0.32587 - Eigenvalues --- 0.32819 0.32908 0.32932 0.33678 - Eigenvectors required to have negative eigenvalues: - R8 R4 A3 A13 R5 - 1 -0.66652 0.66649 -0.17094 0.17093 0.07769 - R1 D5 D3 D18 D20 - 1 -0.07767 -0.05382 0.05381 -0.05380 0.05379 - RFO step: Lambda0=2.391399578D-12 Lambda=-1.75740887D-05. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00087142 RMS(Int)= 0.00000132 - Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000075 - ITry= 1 IFail=0 DXMaxC= 2.39D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.89278 0.00046 0.00000 0.00158 0.00158 2.89436 - R2 2.05694 -0.00082 0.00000 -0.00253 -0.00253 2.05441 - R3 2.05693 -0.00082 0.00000 -0.00253 -0.00253 2.05441 - R4 2.65095 0.00043 0.00000 0.00433 0.00433 2.65528 - R5 2.89281 0.00045 0.00000 0.00155 0.00155 2.89436 - R6 2.06384 -0.00072 0.00000 -0.00223 -0.00223 2.06161 - R7 2.06383 -0.00072 0.00000 -0.00221 -0.00221 2.06161 - R8 2.65096 0.00044 0.00000 0.00432 0.00432 2.65529 - R9 2.05694 -0.00082 0.00000 -0.00254 -0.00254 2.05441 - R10 2.05694 -0.00082 0.00000 -0.00253 -0.00253 2.05441 - A1 2.05774 0.00002 0.00000 0.00032 0.00032 2.05806 - A2 2.05774 0.00002 0.00000 0.00032 0.00032 2.05806 - A3 1.42827 0.00002 0.00000 0.00039 0.00039 1.42866 - A4 2.01119 -0.00001 0.00000 0.00108 0.00108 2.01227 - A5 1.90117 -0.00003 0.00000 -0.00166 -0.00166 1.89951 - A6 1.90116 -0.00003 0.00000 -0.00164 -0.00164 1.89952 - A7 1.61276 -0.00001 0.00000 0.00090 0.00090 1.61365 - A8 1.98860 0.00000 0.00000 -0.00041 -0.00041 1.98819 - A9 1.98863 0.00000 0.00000 -0.00044 -0.00044 1.98819 - A10 1.98860 0.00000 0.00000 -0.00041 -0.00040 1.98819 - A11 1.98865 0.00000 0.00000 -0.00046 -0.00046 1.98819 - A12 1.88869 0.00000 0.00000 0.00072 0.00072 1.88941 - A13 1.42825 0.00002 0.00000 0.00040 0.00040 1.42866 - A14 2.05774 0.00002 0.00000 0.00032 0.00032 2.05806 - A15 2.05773 0.00002 0.00000 0.00034 0.00034 2.05806 - A16 1.90120 -0.00003 0.00000 -0.00169 -0.00169 1.89951 - A17 1.90117 -0.00003 0.00000 -0.00165 -0.00165 1.89952 - A18 2.01119 -0.00001 0.00000 0.00108 0.00108 2.01227 - A19 1.81391 -0.00003 0.00000 -0.00169 -0.00169 1.81222 - D1 -1.87010 0.00003 0.00000 0.00169 0.00169 -1.86841 - D2 0.18204 0.00002 0.00000 0.00159 0.00159 0.18362 - D3 2.36088 0.00003 0.00000 0.00187 0.00187 2.36275 - D4 1.87006 -0.00003 0.00000 -0.00164 -0.00164 1.86842 - D5 -2.36099 -0.00003 0.00000 -0.00174 -0.00174 -2.36273 - D6 -0.18214 -0.00002 0.00000 -0.00146 -0.00146 -0.18361 - D7 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 - D8 2.05213 -0.00000 0.00000 -0.00009 -0.00009 2.05204 - D9 -2.05221 0.00000 0.00000 0.00019 0.00019 -2.05202 - D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 - D11 2.03817 0.00003 0.00000 0.00043 0.00043 2.03860 - D12 -2.03815 -0.00003 0.00000 -0.00046 -0.00045 -2.03861 - D13 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 - D14 1.87012 -0.00003 0.00000 -0.00171 -0.00171 1.86841 - D15 -1.87007 0.00003 0.00000 0.00165 0.00165 -1.86842 - D16 -2.05213 0.00000 0.00000 0.00009 0.00009 -2.05204 - D17 -0.18201 -0.00002 0.00000 -0.00161 -0.00161 -0.18362 - D18 2.36098 0.00003 0.00000 0.00175 0.00175 2.36273 - D19 2.05220 -0.00000 0.00000 -0.00017 -0.00017 2.05203 - D20 -2.36087 -0.00003 0.00000 -0.00187 -0.00187 -2.36275 - D21 0.18212 0.00002 0.00000 0.00149 0.00149 0.18361 - D22 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 - D23 -2.03816 -0.00003 0.00000 -0.00044 -0.00044 -2.03860 - D24 2.03813 0.00003 0.00000 0.00047 0.00047 2.03861 - Item Value Threshold Converged? - Maximum Force 0.000822 0.000015 NO - RMS Force 0.000293 0.000010 NO - Maximum Displacement 0.002393 0.000060 NO - RMS Displacement 0.000872 0.000040 NO - Predicted change in Energy=-8.787053D-06 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:17:01 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.571175 -0.698789 -0.173131 - 2 6 0 -0.825140 -1.288147 0.047871 - 3 6 0 -1.455570 -0.353997 -0.989339 - 4 1 0 -0.903486 -2.346570 -0.204699 - 5 1 0 1.298897 -1.301636 -0.710606 - 6 1 0 0.981631 -0.057445 0.602813 - 7 1 0 -1.208887 -1.148917 1.059575 - 8 1 0 -0.128963 0.096701 -1.095820 - 9 1 0 -1.758518 -0.781505 -1.941884 - 10 1 0 -2.075800 0.462688 -0.628472 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.531627 0.000000 - 3 C 2.211961 1.531627 0.000000 - 4 H 2.211516 1.090958 2.211516 0.000000 - 5 H 1.087145 2.255439 2.926227 2.489643 0.000000 - 6 H 1.087145 2.255440 2.926233 3.073408 1.836773 - 7 H 2.211515 1.090959 2.211515 1.768059 3.073409 - 8 H 1.405116 1.926264 1.405116 2.713587 2.035318 - 9 H 2.926226 2.255439 1.087145 2.489643 3.336820 - 10 H 2.926233 2.255440 1.087145 3.073408 3.808959 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.489641 0.000000 - 8 H 2.035321 2.713581 0.000000 - 9 H 3.808958 3.073409 2.035318 0.000000 - 10 H 3.336838 2.489641 2.035321 1.836773 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.78D-05 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.105980 -0.331742 -0.000001 - 2 6 0 0.000000 0.727828 0.000001 - 3 6 0 -1.105981 -0.331742 -0.000001 - 4 1 0 0.000000 1.367111 0.884031 - 5 1 0 1.668410 -0.480468 0.918388 - 6 1 0 1.668419 -0.480458 -0.918386 - 7 1 0 0.000000 1.367111 -0.884028 - 8 1 0 -0.000000 -1.198436 -0.000007 - 9 1 0 -1.668410 -0.480468 0.918388 - 10 1 0 -1.668419 -0.480457 -0.918385 - --------------------------------------------------------------------- - Rotational constants (GHZ): 25.1240272 11.0941688 9.0702725 - Leave Link 202 at Sat Jun 26 11:17:01 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 77.3122622897 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:17:01 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.27D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:17:02 2021, MaxMem= 3355443200 cpu: 1.0 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:17:02 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 1.000000 -0.000004 -0.000001 -0.000004 Ang= -0.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 - Leave Link 401 at Sat Jun 26 11:17:02 2021, MaxMem= 3355443200 cpu: 0.2 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -118.440642338437 - DIIS: error= 1.83D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.440642338437 IErMin= 1 ErrMin= 1.83D-04 - ErrMax= 1.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-05 BMatP= 1.15D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.83D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.564 Goal= None Shift= 0.000 - Gap= 0.730 Goal= None Shift= 0.000 - RMSDP=2.20D-05 MaxDP=5.86D-04 OVMax= 7.70D-04 - - Cycle 2 Pass 1 IDiag 1: - E= -118.440645564523 Delta-E= -0.000003226086 Rises=F Damp=F - DIIS: error= 5.16D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.440645564523 IErMin= 2 ErrMin= 5.16D-05 - ErrMax= 5.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-07 BMatP= 1.15D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.847D-01 0.915D+00 - Coeff: 0.847D-01 0.915D+00 - Gap= 0.223 Goal= None Shift= 0.000 - Gap= 0.262 Goal= None Shift= 0.000 - RMSDP=6.24D-06 MaxDP=1.18D-04 DE=-3.23D-06 OVMax= 3.02D-04 - - Cycle 3 Pass 1 IDiag 1: - E= -118.440645674711 Delta-E= -0.000000110187 Rises=F Damp=F - DIIS: error= 3.68D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.440645674711 IErMin= 3 ErrMin= 3.68D-05 - ErrMax= 3.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-07 BMatP= 6.71D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.476D-02 0.394D+00 0.611D+00 - Coeff: -0.476D-02 0.394D+00 0.611D+00 - Gap= 0.223 Goal= None Shift= 0.000 - Gap= 0.262 Goal= None Shift= 0.000 - RMSDP=3.72D-06 MaxDP=1.12D-04 DE=-1.10D-07 OVMax= 1.04D-04 - - Cycle 4 Pass 1 IDiag 1: - E= -118.440645754141 Delta-E= -0.000000079430 Rises=F Damp=F - DIIS: error= 1.12D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.440645754141 IErMin= 4 ErrMin= 1.12D-05 - ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-08 BMatP= 3.06D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.779D-02 0.118D+00 0.266D+00 0.624D+00 - Coeff: -0.779D-02 0.118D+00 0.266D+00 0.624D+00 - Gap= 0.223 Goal= None Shift= 0.000 - Gap= 0.262 Goal= None Shift= 0.000 - RMSDP=7.70D-07 MaxDP=1.31D-05 DE=-7.94D-08 OVMax= 2.05D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.440645759306 Delta-E= -0.000000005165 Rises=F Damp=F - DIIS: error= 2.32D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.440645759306 IErMin= 5 ErrMin= 2.32D-06 - ErrMax= 2.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-10 BMatP= 2.07D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.157D-02-0.144D-02 0.214D-01 0.180D+00 0.801D+00 - Coeff: -0.157D-02-0.144D-02 0.214D-01 0.180D+00 0.801D+00 - Gap= 0.223 Goal= None Shift= 0.000 - Gap= 0.262 Goal= None Shift= 0.000 - RMSDP=2.45D-07 MaxDP=5.40D-06 DE=-5.16D-09 OVMax= 1.10D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -118.440645759651 Delta-E= -0.000000000345 Rises=F Damp=F - DIIS: error= 8.55D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.440645759651 IErMin= 6 ErrMin= 8.55D-07 - ErrMax= 8.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-10 BMatP= 9.82D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.434D-03-0.132D-01-0.236D-01-0.313D-01 0.209D+00 0.858D+00 - Coeff: 0.434D-03-0.132D-01-0.236D-01-0.313D-01 0.209D+00 0.858D+00 - Gap= 0.223 Goal= None Shift= 0.000 - Gap= 0.262 Goal= None Shift= 0.000 - RMSDP=1.07D-07 MaxDP=3.09D-06 DE=-3.45D-10 OVMax= 4.06D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -118.440645759695 Delta-E= -0.000000000044 Rises=F Damp=F - DIIS: error= 3.82D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -118.440645759695 IErMin= 7 ErrMin= 3.82D-07 - ErrMax= 3.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-11 BMatP= 1.08D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.353D-03-0.465D-02-0.110D-01-0.355D-01-0.930D-02 0.317D+00 - Coeff-Com: 0.743D+00 - Coeff: 0.353D-03-0.465D-02-0.110D-01-0.355D-01-0.930D-02 0.317D+00 - Coeff: 0.743D+00 - Gap= 0.223 Goal= None Shift= 0.000 - Gap= 0.262 Goal= None Shift= 0.000 - RMSDP=3.06D-08 MaxDP=6.83D-07 DE=-4.43D-11 OVMax= 1.26D-06 - - Cycle 8 Pass 1 IDiag 1: - E= -118.440645759703 Delta-E= -0.000000000008 Rises=F Damp=F - DIIS: error= 1.77D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -118.440645759703 IErMin= 8 ErrMin= 1.77D-07 - ErrMax= 1.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-12 BMatP= 2.09D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.653D-04 0.686D-03 0.201D-03-0.821D-02-0.424D-01-0.519D-01 - Coeff-Com: 0.306D+00 0.796D+00 - Coeff: 0.653D-04 0.686D-03 0.201D-03-0.821D-02-0.424D-01-0.519D-01 - Coeff: 0.306D+00 0.796D+00 - Gap= 0.223 Goal= None Shift= 0.000 - Gap= 0.262 Goal= None Shift= 0.000 - RMSDP=1.44D-08 MaxDP=3.06D-07 DE=-7.50D-12 OVMax= 6.13D-07 - - Cycle 9 Pass 1 IDiag 1: - E= -118.440645759703 Delta-E= -0.000000000000 Rises=F Damp=F - DIIS: error= 2.39D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -118.440645759703 IErMin= 9 ErrMin= 2.39D-08 - ErrMax= 2.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-13 BMatP= 3.73D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.198D-04 0.481D-03 0.834D-03 0.169D-02-0.674D-02-0.322D-01 - Coeff-Com: -0.507D-02 0.129D+00 0.912D+00 - Coeff: -0.198D-04 0.481D-03 0.834D-03 0.169D-02-0.674D-02-0.322D-01 - Coeff: -0.507D-02 0.129D+00 0.912D+00 - Gap= 0.223 Goal= None Shift= 0.000 - Gap= 0.262 Goal= None Shift= 0.000 - RMSDP=4.27D-09 MaxDP=1.16D-07 DE=-3.41D-13 OVMax= 1.92D-07 - - SCF Done: E(UB3LYP) = -118.440645760 A.U. after 9 cycles - NFock= 9 Conv=0.43D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 - = 0.00000000000 - KE= 1.178447348653D+02 PE=-4.284295021732D+02 EE= 1.148318592585D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7592, after 0.7500 - Leave Link 502 at Sat Jun 26 11:17:07 2021, MaxMem= 3355443200 cpu: 50.1 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:17:07 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:17:08 2021, MaxMem= 3355443200 cpu: 3.3 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:17:08 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:17:09 2021, MaxMem= 3355443200 cpu: 12.5 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole = 6.94644223D-07 1.36577510D-01 9.72533390D-07 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000012494 -0.000005632 0.000002393 - 2 6 0.000004279 0.000009052 -0.000007181 - 3 6 0.000005428 -0.000008837 0.000009622 - 4 1 -0.000001314 -0.000016695 -0.000003790 - 5 1 0.000015675 -0.000012933 -0.000010760 - 6 1 0.000008986 0.000012978 0.000016552 - 7 1 -0.000006015 0.000001896 0.000015781 - 8 1 0.000006227 0.000012354 -0.000010167 - 9 1 -0.000007099 -0.000009101 -0.000019971 - 10 1 -0.000013672 0.000016919 0.000007521 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000019971 RMS 0.000010859 - Leave Link 716 at Sat Jun 26 11:17:09 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000023055 RMS 0.000007683 - Search for a saddle point. - Step number 3 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 - ITU= 0 0 0 - Eigenvalues --- -0.11466 0.00091 0.00718 0.02331 0.02447 - Eigenvalues --- 0.02580 0.03194 0.04201 0.04918 0.05727 - Eigenvalues --- 0.06934 0.07022 0.07376 0.08433 0.09228 - Eigenvalues --- 0.16590 0.23374 0.26293 0.31692 0.32595 - Eigenvalues --- 0.32819 0.32908 0.32932 0.34118 - Eigenvectors required to have negative eigenvalues: - R8 R4 A3 A13 R5 - 1 0.66651 -0.66647 0.17098 -0.17098 -0.07771 - R1 D5 D3 D18 D20 - 1 0.07768 0.05385 -0.05384 0.05383 -0.05382 - RFO step: Lambda0=9.013623181D-15 Lambda=-1.18418649D-08. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00003819 RMS(Int)= 0.00000000 - Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 1.03D-04 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.89436 0.00001 0.00000 0.00001 0.00001 2.89437 - R2 2.05441 0.00002 0.00000 0.00007 0.00007 2.05447 - R3 2.05441 0.00002 0.00000 0.00007 0.00007 2.05447 - R4 2.65528 0.00001 0.00000 0.00013 0.00013 2.65542 - R5 2.89436 0.00001 0.00000 0.00001 0.00001 2.89437 - R6 2.06161 0.00002 0.00000 0.00005 0.00005 2.06166 - R7 2.06161 0.00002 0.00000 0.00005 0.00005 2.06166 - R8 2.65529 0.00001 0.00000 0.00013 0.00013 2.65542 - R9 2.05441 0.00002 0.00000 0.00007 0.00007 2.05447 - R10 2.05441 0.00002 0.00000 0.00007 0.00007 2.05447 - A1 2.05806 0.00000 0.00000 0.00000 0.00000 2.05807 - A2 2.05806 -0.00000 0.00000 0.00000 0.00000 2.05807 - A3 1.42866 0.00000 0.00000 0.00002 0.00002 1.42868 - A4 2.01227 -0.00000 0.00000 -0.00001 -0.00001 2.01226 - A5 1.89951 0.00000 0.00000 -0.00000 -0.00000 1.89951 - A6 1.89952 0.00000 0.00000 -0.00001 -0.00001 1.89951 - A7 1.61365 0.00000 0.00000 0.00004 0.00004 1.61369 - A8 1.98819 -0.00000 0.00000 -0.00001 -0.00001 1.98818 - A9 1.98819 -0.00000 0.00000 -0.00001 -0.00001 1.98818 - A10 1.98819 -0.00000 0.00000 -0.00001 -0.00001 1.98818 - A11 1.98819 -0.00000 0.00000 -0.00000 -0.00000 1.98818 - A12 1.88941 0.00000 0.00000 -0.00001 -0.00001 1.88940 - A13 1.42866 0.00000 0.00000 0.00002 0.00002 1.42868 - A14 2.05806 -0.00000 0.00000 0.00000 0.00000 2.05807 - A15 2.05806 -0.00000 0.00000 0.00000 0.00000 2.05807 - A16 1.89951 0.00000 0.00000 -0.00000 -0.00000 1.89951 - A17 1.89952 0.00000 0.00000 -0.00001 -0.00001 1.89951 - A18 2.01227 -0.00000 0.00000 -0.00001 -0.00001 2.01226 - A19 1.81222 -0.00000 0.00000 -0.00007 -0.00007 1.81215 - D1 -1.86841 -0.00000 0.00000 -0.00001 -0.00001 -1.86842 - D2 0.18362 0.00000 0.00000 0.00000 0.00000 0.18363 - D3 2.36275 -0.00000 0.00000 -0.00002 -0.00002 2.36273 - D4 1.86842 0.00000 0.00000 0.00000 0.00000 1.86842 - D5 -2.36273 0.00000 0.00000 0.00001 0.00001 -2.36272 - D6 -0.18361 -0.00000 0.00000 -0.00001 -0.00001 -0.18362 - D7 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 - D8 2.05204 0.00000 0.00000 0.00001 0.00001 2.05205 - D9 -2.05202 -0.00000 0.00000 -0.00001 -0.00001 -2.05204 - D10 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 - D11 2.03860 0.00000 0.00000 0.00001 0.00001 2.03861 - D12 -2.03861 -0.00000 0.00000 -0.00001 -0.00001 -2.03861 - D13 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 - D14 1.86841 0.00000 0.00000 0.00001 0.00001 1.86842 - D15 -1.86842 -0.00000 0.00000 -0.00000 -0.00000 -1.86842 - D16 -2.05204 -0.00000 0.00000 -0.00001 -0.00001 -2.05205 - D17 -0.18362 -0.00000 0.00000 -0.00000 -0.00000 -0.18363 - D18 2.36273 -0.00000 0.00000 -0.00001 -0.00001 2.36272 - D19 2.05203 0.00000 0.00000 0.00001 0.00001 2.05204 - D20 -2.36275 0.00000 0.00000 0.00002 0.00002 -2.36273 - D21 0.18361 0.00000 0.00000 0.00001 0.00001 0.18362 - D22 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 - D23 -2.03860 -0.00000 0.00000 -0.00001 -0.00001 -2.03861 - D24 2.03861 0.00000 0.00000 0.00001 0.00001 2.03861 - Item Value Threshold Converged? - Maximum Force 0.000023 0.000015 NO - RMS Force 0.000008 0.000010 YES - Maximum Displacement 0.000103 0.000060 NO - RMS Displacement 0.000038 0.000040 YES - Predicted change in Energy=-5.920928D-09 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:17:09 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.571194 -0.698797 -0.173118 - 2 6 0 -0.825137 -1.288140 0.047866 - 3 6 0 -1.455594 -0.353998 -0.989344 - 4 1 0 -0.903486 -2.346591 -0.204707 - 5 1 0 1.298944 -1.301671 -0.710598 - 6 1 0 0.981666 -0.057442 0.602857 - 7 1 0 -1.208894 -1.148913 1.059595 - 8 1 0 -0.128935 0.096755 -1.095866 - 9 1 0 -1.758565 -0.781525 -1.941914 - 10 1 0 -2.075853 0.462706 -0.628463 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.531633 0.000000 - 3 C 2.212009 1.531633 0.000000 - 4 H 2.211539 1.090986 2.211539 0.000000 - 5 H 1.087180 2.255476 2.926305 2.489675 0.000000 - 6 H 1.087180 2.255476 2.926310 3.073461 1.836828 - 7 H 2.211538 1.090986 2.211538 1.768097 3.073462 - 8 H 1.405187 1.926332 1.405187 2.713675 2.035403 - 9 H 2.926305 2.255476 1.087181 2.489675 3.336923 - 10 H 2.926310 2.255476 1.087181 3.073461 3.809072 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.489673 0.000000 - 8 H 2.035405 2.713671 0.000000 - 9 H 3.809072 3.073462 2.035403 0.000000 - 10 H 3.336934 2.489673 2.035405 1.836828 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.27D-06 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.106004 -0.331736 -0.000000 - 2 6 0 0.000000 0.727818 0.000001 - 3 6 0 -1.106004 -0.331736 -0.000000 - 4 1 0 0.000000 1.367121 0.884049 - 5 1 0 1.668461 -0.480455 0.918415 - 6 1 0 1.668467 -0.480448 -0.918413 - 7 1 0 0.000000 1.367121 -0.884048 - 8 1 0 -0.000000 -1.198514 -0.000005 - 9 1 0 -1.668461 -0.480455 0.918415 - 10 1 0 -1.668467 -0.480448 -0.918413 - --------------------------------------------------------------------- - Rotational constants (GHZ): 25.1237778 11.0936334 9.0699699 - Leave Link 202 at Sat Jun 26 11:17:09 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 77.3107795135 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:17:09 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.27D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:17:10 2021, MaxMem= 3355443200 cpu: 1.2 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:17:10 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 - Leave Link 401 at Sat Jun 26 11:17:10 2021, MaxMem= 3355443200 cpu: 0.2 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -118.440645763583 - DIIS: error= 4.57D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.440645763583 IErMin= 1 ErrMin= 4.57D-06 - ErrMax= 4.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.01D-09 BMatP= 7.01D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.564 Goal= None Shift= 0.000 - Gap= 0.729 Goal= None Shift= 0.000 - RMSDP=4.66D-07 MaxDP=7.46D-06 OVMax= 1.85D-05 - - Cycle 2 Pass 1 IDiag 1: - E= -118.440645765174 Delta-E= -0.000000001591 Rises=F Damp=F - DIIS: error= 2.75D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.440645765174 IErMin= 2 ErrMin= 2.75D-06 - ErrMax= 2.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-09 BMatP= 7.01D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.224D+00 0.776D+00 - Coeff: 0.224D+00 0.776D+00 - Gap= 0.223 Goal= None Shift= 0.000 - Gap= 0.262 Goal= None Shift= 0.000 - RMSDP=3.57D-07 MaxDP=8.74D-06 DE=-1.59D-09 OVMax= 1.02D-05 - - Cycle 3 Pass 1 IDiag 1: - E= -118.440645765366 Delta-E= -0.000000000192 Rises=F Damp=F - DIIS: error= 2.00D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.440645765366 IErMin= 3 ErrMin= 2.00D-06 - ErrMax= 2.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-10 BMatP= 1.35D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.395D-02 0.422D+00 0.574D+00 - Coeff: 0.395D-02 0.422D+00 0.574D+00 - Gap= 0.223 Goal= None Shift= 0.000 - Gap= 0.262 Goal= None Shift= 0.000 - RMSDP=1.29D-07 MaxDP=2.70D-06 DE=-1.92D-10 OVMax= 3.76D-06 - - Cycle 4 Pass 1 IDiag 1: - E= -118.440645765556 Delta-E= -0.000000000191 Rises=F Damp=F - DIIS: error= 1.36D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.440645765556 IErMin= 4 ErrMin= 1.36D-07 - ErrMax= 1.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-12 BMatP= 7.35D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.486D-02 0.696D-01 0.105D+00 0.830D+00 - Coeff: -0.486D-02 0.696D-01 0.105D+00 0.830D+00 - Gap= 0.223 Goal= None Shift= 0.000 - Gap= 0.262 Goal= None Shift= 0.000 - RMSDP=1.14D-08 MaxDP=1.68D-07 DE=-1.91D-10 OVMax= 9.69D-07 - - Cycle 5 Pass 1 IDiag 1: - E= -118.440645765557 Delta-E= -0.000000000001 Rises=F Damp=F - DIIS: error= 6.70D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.440645765557 IErMin= 5 ErrMin= 6.70D-08 - ErrMax= 6.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.50D-13 BMatP= 3.05D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.226D-02-0.933D-03 0.118D-02 0.324D+00 0.678D+00 - Coeff: -0.226D-02-0.933D-03 0.118D-02 0.324D+00 0.678D+00 - Gap= 0.223 Goal= None Shift= 0.000 - Gap= 0.262 Goal= None Shift= 0.000 - RMSDP=5.87D-09 MaxDP=1.34D-07 DE=-9.95D-13 OVMax= 2.92D-07 - - SCF Done: E(UB3LYP) = -118.440645766 A.U. after 5 cycles - NFock= 5 Conv=0.59D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 - = 0.00000000000 - KE= 1.178443778787D+02 PE=-4.284262813844D+02 EE= 1.148304782267D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7592, after 0.7500 - Leave Link 502 at Sat Jun 26 11:17:13 2021, MaxMem= 3355443200 cpu: 27.8 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:17:13 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:17:13 2021, MaxMem= 3355443200 cpu: 2.7 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:17:13 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:17:15 2021, MaxMem= 3355443200 cpu: 12.1 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.91733715D-07 1.36607549D-01 5.52466752D-07 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000000403 0.000000777 -0.000000652 - 2 6 -0.000000229 -0.000000320 0.000000272 - 3 6 0.000000408 0.000000791 -0.000000665 - 4 1 -0.000000023 0.000000264 0.000000188 - 5 1 -0.000000203 0.000000117 0.000000784 - 6 1 0.000000028 -0.000000780 -0.000000183 - 7 1 0.000000079 -0.000000196 -0.000000253 - 8 1 -0.000000024 -0.000000012 -0.000000004 - 9 1 -0.000000349 0.000000159 0.000000768 - 10 1 -0.000000090 -0.000000800 -0.000000255 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000000800 RMS 0.000000433 - Leave Link 716 at Sat Jun 26 11:17:15 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000000639 RMS 0.000000229 - Search for a saddle point. - Step number 4 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 4 - ITU= 0 0 0 0 - Eigenvalues --- -0.11466 0.00089 0.00718 0.02359 0.02447 - Eigenvalues --- 0.02580 0.03194 0.04136 0.04918 0.05727 - Eigenvalues --- 0.06851 0.07022 0.07376 0.08288 0.09228 - Eigenvalues --- 0.16552 0.23374 0.26271 0.31692 0.32589 - Eigenvalues --- 0.32819 0.32908 0.32932 0.34584 - Eigenvectors required to have negative eigenvalues: - R4 R8 A13 A3 R5 - 1 0.66663 -0.66634 0.17101 -0.17096 0.07771 - R1 D20 D18 D5 D3 - 1 -0.07769 0.05386 -0.05386 -0.05382 0.05380 - RFO step: Lambda0=2.185751580D-15 Lambda= 0.00000000D+00. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00000528 RMS(Int)= 0.00000000 - Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 2.16D-05 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.89437 0.00000 0.00000 0.00000 0.00000 2.89437 - R2 2.05447 -0.00000 0.00000 -0.00000 -0.00000 2.05447 - R3 2.05447 -0.00000 0.00000 -0.00000 -0.00000 2.05447 - R4 2.65542 0.00000 0.00000 0.00000 0.00000 2.65542 - R5 2.89437 0.00000 0.00000 0.00000 0.00000 2.89437 - R6 2.06166 -0.00000 0.00000 -0.00000 -0.00000 2.06166 - R7 2.06166 -0.00000 0.00000 -0.00000 -0.00000 2.06166 - R8 2.65542 0.00000 0.00000 0.00000 0.00000 2.65542 - R9 2.05447 -0.00000 0.00000 -0.00000 -0.00000 2.05447 - R10 2.05447 -0.00000 0.00000 -0.00000 -0.00000 2.05447 - A1 2.05807 -0.00000 0.00000 -0.00000 -0.00000 2.05807 - A2 2.05807 -0.00000 0.00000 -0.00000 -0.00000 2.05806 - A3 1.42868 -0.00000 0.00000 0.00000 0.00000 1.42868 - A4 2.01226 -0.00000 0.00000 -0.00001 -0.00001 2.01225 - A5 1.89951 0.00000 0.00000 0.00001 0.00001 1.89952 - A6 1.89951 0.00000 0.00000 0.00001 0.00001 1.89952 - A7 1.61369 0.00000 0.00000 -0.00000 -0.00000 1.61369 - A8 1.98818 -0.00000 0.00000 -0.00000 -0.00000 1.98818 - A9 1.98818 -0.00000 0.00000 0.00000 0.00000 1.98819 - A10 1.98818 -0.00000 0.00000 -0.00000 -0.00000 1.98818 - A11 1.98818 0.00000 0.00000 0.00000 0.00000 1.98819 - A12 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 - A13 1.42868 -0.00000 0.00000 0.00000 0.00000 1.42868 - A14 2.05807 -0.00000 0.00000 -0.00000 -0.00000 2.05807 - A15 2.05807 -0.00000 0.00000 -0.00000 -0.00000 2.05806 - A16 1.89951 0.00000 0.00000 0.00001 0.00001 1.89952 - A17 1.89951 0.00000 0.00000 0.00001 0.00001 1.89952 - A18 2.01226 -0.00000 0.00000 -0.00001 -0.00001 2.01225 - A19 1.81215 0.00000 0.00000 -0.00000 -0.00000 1.81214 - D1 -1.86842 -0.00000 0.00000 -0.00002 -0.00002 -1.86843 - D2 0.18363 -0.00000 0.00000 -0.00002 -0.00002 0.18361 - D3 2.36273 -0.00000 0.00000 -0.00002 -0.00002 2.36271 - D4 1.86842 0.00000 0.00000 0.00000 0.00000 1.86843 - D5 -2.36272 0.00000 0.00000 0.00000 0.00000 -2.36271 - D6 -0.18362 0.00000 0.00000 0.00000 0.00000 -0.18361 - D7 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 - D8 2.05205 0.00000 0.00000 -0.00000 -0.00000 2.05204 - D9 -2.05204 -0.00000 0.00000 -0.00001 -0.00001 -2.05204 - D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D11 2.03861 -0.00000 0.00000 0.00000 0.00000 2.03861 - D12 -2.03861 0.00000 0.00000 0.00001 0.00001 -2.03861 - D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D14 1.86842 0.00000 0.00000 0.00002 0.00002 1.86843 - D15 -1.86842 -0.00000 0.00000 -0.00000 -0.00000 -1.86843 - D16 -2.05205 -0.00000 0.00000 0.00000 0.00000 -2.05204 - D17 -0.18363 0.00000 0.00000 0.00002 0.00002 -0.18361 - D18 2.36272 -0.00000 0.00000 -0.00000 -0.00000 2.36271 - D19 2.05204 0.00000 0.00000 0.00001 0.00001 2.05204 - D20 -2.36273 0.00000 0.00000 0.00002 0.00002 -2.36271 - D21 0.18362 -0.00000 0.00000 -0.00000 -0.00000 0.18361 - D22 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 - D23 -2.03861 0.00000 0.00000 -0.00000 -0.00000 -2.03861 - D24 2.03861 -0.00000 0.00000 -0.00001 -0.00001 2.03861 - Item Value Threshold Converged? - Maximum Force 0.000001 0.000015 YES - RMS Force 0.000000 0.000010 YES - Maximum Displacement 0.000022 0.000060 YES - RMS Displacement 0.000005 0.000040 YES - Predicted change in Energy=-2.256958D-11 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.5316 -DE/DX = 0.0 ! - ! R2 R(1,5) 1.0872 -DE/DX = 0.0 ! - ! R3 R(1,6) 1.0872 -DE/DX = 0.0 ! - ! R4 R(1,8) 1.4052 -DE/DX = 0.0 ! - ! R5 R(2,3) 1.5316 -DE/DX = 0.0 ! - ! R6 R(2,4) 1.091 -DE/DX = 0.0 ! - ! R7 R(2,7) 1.091 -DE/DX = 0.0 ! - ! R8 R(3,8) 1.4052 -DE/DX = 0.0 ! - ! R9 R(3,9) 1.0872 -DE/DX = 0.0 ! - ! R10 R(3,10) 1.0872 -DE/DX = 0.0 ! - ! A1 A(2,1,5) 117.9185 -DE/DX = 0.0 ! - ! A2 A(2,1,6) 117.9186 -DE/DX = 0.0 ! - ! A3 A(2,1,8) 81.8571 -DE/DX = 0.0 ! - ! A4 A(5,1,6) 115.2939 -DE/DX = 0.0 ! - ! A5 A(5,1,8) 108.8339 -DE/DX = 0.0 ! - ! A6 A(6,1,8) 108.834 -DE/DX = 0.0 ! - ! A7 A(1,2,3) 92.4576 -DE/DX = 0.0 ! - ! A8 A(1,2,4) 113.9146 -DE/DX = 0.0 ! - ! A9 A(1,2,7) 113.9145 -DE/DX = 0.0 ! - ! A10 A(3,2,4) 113.9146 -DE/DX = 0.0 ! - ! A11 A(3,2,7) 113.9145 -DE/DX = 0.0 ! - ! A12 A(4,2,7) 108.2546 -DE/DX = 0.0 ! - ! A13 A(2,3,8) 81.8571 -DE/DX = 0.0 ! - ! A14 A(2,3,9) 117.9185 -DE/DX = 0.0 ! - ! A15 A(2,3,10) 117.9186 -DE/DX = 0.0 ! - ! A16 A(8,3,9) 108.8339 -DE/DX = 0.0 ! - ! A17 A(8,3,10) 108.834 -DE/DX = 0.0 ! - ! A18 A(9,3,10) 115.2939 -DE/DX = 0.0 ! - ! A19 A(1,8,3) 103.8283 -DE/DX = 0.0 ! - ! D1 D(5,1,2,3) -107.0524 -DE/DX = 0.0 ! - ! D2 D(5,1,2,4) 10.521 -DE/DX = 0.0 ! - ! D3 D(5,1,2,7) 135.3743 -DE/DX = 0.0 ! - ! D4 D(6,1,2,3) 107.0529 -DE/DX = 0.0 ! - ! D5 D(6,1,2,4) -135.3738 -DE/DX = 0.0 ! - ! D6 D(6,1,2,7) -10.5204 -DE/DX = 0.0 ! - ! D7 D(8,1,2,3) 0.0001 -DE/DX = 0.0 ! - ! D8 D(8,1,2,4) 117.5735 -DE/DX = 0.0 ! - ! D9 D(8,1,2,7) -117.5731 -DE/DX = 0.0 ! - ! D10 D(2,1,8,3) -0.0002 -DE/DX = 0.0 ! - ! D11 D(5,1,8,3) 116.8036 -DE/DX = 0.0 ! - ! D12 D(6,1,8,3) -116.804 -DE/DX = 0.0 ! - ! D13 D(1,2,3,8) -0.0001 -DE/DX = 0.0 ! - ! D14 D(1,2,3,9) 107.0524 -DE/DX = 0.0 ! - ! D15 D(1,2,3,10) -107.0529 -DE/DX = 0.0 ! - ! D16 D(4,2,3,8) -117.5735 -DE/DX = 0.0 ! - ! D17 D(4,2,3,9) -10.521 -DE/DX = 0.0 ! - ! D18 D(4,2,3,10) 135.3738 -DE/DX = 0.0 ! - ! D19 D(7,2,3,8) 117.5731 -DE/DX = 0.0 ! - ! D20 D(7,2,3,9) -135.3743 -DE/DX = 0.0 ! - ! D21 D(7,2,3,10) 10.5204 -DE/DX = 0.0 ! - ! D22 D(2,3,8,1) 0.0002 -DE/DX = 0.0 ! - ! D23 D(9,3,8,1) -116.8036 -DE/DX = 0.0 ! - ! D24 D(10,3,8,1) 116.804 -DE/DX = 0.0 ! - -------------------------------------------------------------------------------- - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Largest change from initial coordinates is atom 8 0.008 Angstoms. - Leave Link 103 at Sat Jun 26 11:17:15 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.571194 -0.698797 -0.173118 - 2 6 0 -0.825137 -1.288140 0.047866 - 3 6 0 -1.455594 -0.353998 -0.989344 - 4 1 0 -0.903486 -2.346591 -0.204707 - 5 1 0 1.298944 -1.301671 -0.710598 - 6 1 0 0.981666 -0.057442 0.602857 - 7 1 0 -1.208894 -1.148913 1.059595 - 8 1 0 -0.128935 0.096755 -1.095866 - 9 1 0 -1.758565 -0.781525 -1.941914 - 10 1 0 -2.075853 0.462706 -0.628463 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.531633 0.000000 - 3 C 2.212009 1.531633 0.000000 - 4 H 2.211539 1.090986 2.211539 0.000000 - 5 H 1.087180 2.255476 2.926305 2.489675 0.000000 - 6 H 1.087180 2.255476 2.926310 3.073461 1.836828 - 7 H 2.211538 1.090986 2.211538 1.768097 3.073462 - 8 H 1.405187 1.926332 1.405187 2.713675 2.035403 - 9 H 2.926305 2.255476 1.087181 2.489675 3.336923 - 10 H 2.926310 2.255476 1.087181 3.073461 3.809072 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.489673 0.000000 - 8 H 2.035405 2.713671 0.000000 - 9 H 3.809072 3.073462 2.035403 0.000000 - 10 H 3.336934 2.489673 2.035405 1.836828 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 4.81D-10 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.106004 -0.331736 -0.000000 - 2 6 0 0.000000 0.727818 0.000001 - 3 6 0 -1.106004 -0.331736 -0.000000 - 4 1 0 0.000000 1.367121 0.884049 - 5 1 0 1.668461 -0.480455 0.918415 - 6 1 0 1.668467 -0.480448 -0.918413 - 7 1 0 0.000000 1.367121 -0.884048 - 8 1 0 -0.000000 -1.198514 -0.000005 - 9 1 0 -1.668461 -0.480455 0.918415 - 10 1 0 -1.668467 -0.480448 -0.918413 - --------------------------------------------------------------------- - Rotational constants (GHZ): 25.1237778 11.0936334 9.0699699 - Leave Link 202 at Sat Jun 26 11:17:15 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -10.17439 -10.17439 -10.17061 -0.80565 -0.65454 - Alpha occ. eigenvalues -- -0.59332 -0.47262 -0.46773 -0.40475 -0.35395 - Alpha occ. eigenvalues -- -0.34807 -0.32965 -0.17430 - Alpha virt. eigenvalues -- 0.04871 0.07245 0.08965 0.09020 0.10642 - Alpha virt. eigenvalues -- 0.13090 0.16648 0.19646 0.21294 0.25461 - Alpha virt. eigenvalues -- 0.28603 0.34816 0.35367 0.39070 0.42805 - Alpha virt. eigenvalues -- 0.43924 0.48862 0.51573 0.53444 0.55595 - Alpha virt. eigenvalues -- 0.59412 0.60174 0.60571 0.61435 0.61888 - Alpha virt. eigenvalues -- 0.74022 0.79889 0.92913 1.01693 1.02202 - Alpha virt. eigenvalues -- 1.19044 1.22428 1.32006 1.34393 1.39770 - Alpha virt. eigenvalues -- 1.41043 1.46522 1.47476 1.51825 1.56021 - Alpha virt. eigenvalues -- 1.57498 1.63670 1.63934 1.64648 1.70346 - Alpha virt. eigenvalues -- 1.70418 1.82619 1.86064 1.86328 1.89580 - Alpha virt. eigenvalues -- 1.97860 2.09707 2.12961 2.13114 2.13118 - Alpha virt. eigenvalues -- 2.22924 2.28316 2.29741 2.33031 2.36400 - Alpha virt. eigenvalues -- 2.44163 2.46063 2.48087 2.59840 2.61188 - Alpha virt. eigenvalues -- 2.61934 2.65724 2.65725 2.69237 2.90573 - Alpha virt. eigenvalues -- 2.90911 2.91324 3.09963 3.42456 3.47628 - Alpha virt. eigenvalues -- 3.59322 3.72681 3.92187 4.04942 4.47550 - Alpha virt. eigenvalues -- 23.81409 23.82408 23.85972 - Beta occ. eigenvalues -- -10.17125 -10.16426 -10.16425 -0.78963 -0.63320 - Beta occ. eigenvalues -- -0.58269 -0.46803 -0.44860 -0.39744 -0.34757 - Beta occ. eigenvalues -- -0.34543 -0.31162 - Beta virt. eigenvalues -- -0.04956 0.05166 0.07478 0.09259 0.09533 - Beta virt. eigenvalues -- 0.11988 0.13472 0.16758 0.20322 0.21663 - Beta virt. eigenvalues -- 0.25734 0.28902 0.35557 0.35593 0.41136 - Beta virt. eigenvalues -- 0.43034 0.44366 0.50217 0.53349 0.54010 - Beta virt. eigenvalues -- 0.57017 0.59673 0.60898 0.61143 0.62202 - Beta virt. eigenvalues -- 0.63048 0.74900 0.81425 0.93991 1.02699 - Beta virt. eigenvalues -- 1.03693 1.19924 1.22502 1.34437 1.34731 - Beta virt. eigenvalues -- 1.39903 1.41386 1.47258 1.48184 1.52211 - Beta virt. eigenvalues -- 1.57633 1.57750 1.64169 1.64677 1.64977 - Beta virt. eigenvalues -- 1.70602 1.70738 1.83321 1.86557 1.87634 - Beta virt. eigenvalues -- 1.91208 1.99184 2.09775 2.13454 2.13983 - Beta virt. eigenvalues -- 2.14501 2.23716 2.29188 2.29849 2.34716 - Beta virt. eigenvalues -- 2.37677 2.45353 2.46320 2.48195 2.60208 - Beta virt. eigenvalues -- 2.61211 2.62452 2.66233 2.66261 2.69296 - Beta virt. eigenvalues -- 2.91251 2.91375 2.91413 3.11153 3.44814 - Beta virt. eigenvalues -- 3.48512 3.60012 3.73870 3.92699 4.05906 - Beta virt. eigenvalues -- 4.48455 23.82543 23.83541 23.85933 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 C 5.381639 0.338113 -0.332898 -0.032901 0.379178 0.379178 - 2 C 0.338113 4.982174 0.338113 0.405360 -0.030503 -0.030503 - 3 C -0.332898 0.338113 5.381639 -0.032901 0.015367 0.015367 - 4 H -0.032901 0.405360 -0.032901 0.570711 -0.009671 0.004763 - 5 H 0.379178 -0.030503 0.015367 -0.009671 0.547219 -0.024219 - 6 H 0.379178 -0.030503 0.015367 0.004763 -0.024219 0.547219 - 7 H -0.032901 0.405361 -0.032901 -0.031636 0.004763 -0.009671 - 8 H 0.199638 -0.116803 0.199639 0.010556 -0.007751 -0.007751 - 9 H 0.015367 -0.030503 0.379178 -0.009671 -0.001082 -0.000719 - 10 H 0.015367 -0.030503 0.379178 0.004763 -0.000719 -0.001082 - 7 8 9 10 - 1 C -0.032901 0.199638 0.015367 0.015367 - 2 C 0.405361 -0.116803 -0.030503 -0.030503 - 3 C -0.032901 0.199639 0.379178 0.379178 - 4 H -0.031636 0.010556 -0.009671 0.004763 - 5 H 0.004763 -0.007751 -0.001082 -0.000719 - 6 H -0.009671 -0.007751 -0.000719 -0.001082 - 7 H 0.570711 0.010555 0.004763 -0.009671 - 8 H 0.010555 0.628475 -0.007751 -0.007751 - 9 H 0.004763 -0.007751 0.547219 -0.024219 - 10 H -0.009671 -0.007751 -0.024219 0.547219 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 C 0.942471 -0.009733 -0.323969 -0.000256 -0.030609 -0.030609 - 2 C -0.009733 -0.051183 -0.009733 0.002636 -0.000977 -0.000977 - 3 C -0.323969 -0.009733 0.942471 -0.000256 0.016779 0.016779 - 4 H -0.000256 0.002636 -0.000256 -0.000376 0.000328 -0.000165 - 5 H -0.030609 -0.000977 0.016779 0.000328 -0.001018 0.008489 - 6 H -0.030609 -0.000977 0.016779 -0.000165 0.008489 -0.001018 - 7 H -0.000256 0.002636 -0.000256 -0.000088 -0.000165 0.000328 - 8 H 0.006354 0.015673 0.006354 -0.001138 0.001398 0.001398 - 9 H 0.016779 -0.000977 -0.030609 0.000328 -0.001265 -0.000602 - 10 H 0.016779 -0.000977 -0.030609 -0.000165 -0.000602 -0.001265 - 7 8 9 10 - 1 C -0.000256 0.006354 0.016779 0.016779 - 2 C 0.002636 0.015673 -0.000977 -0.000977 - 3 C -0.000256 0.006354 -0.030609 -0.030609 - 4 H -0.000088 -0.001138 0.000328 -0.000165 - 5 H -0.000165 0.001398 -0.001265 -0.000602 - 6 H 0.000328 0.001398 -0.000602 -0.001265 - 7 H -0.000376 -0.001138 -0.000165 0.000328 - 8 H -0.001138 -0.123128 0.001398 0.001398 - 9 H -0.000165 0.001398 -0.001018 0.008489 - 10 H 0.000328 0.001398 0.008489 -0.001018 - Mulliken charges and spin densities: - 1 2 - 1 C -0.309782 0.586953 - 2 C -0.230308 -0.053612 - 3 C -0.309782 0.586952 - 4 H 0.120627 0.000849 - 5 H 0.127419 -0.007640 - 6 H 0.127419 -0.007640 - 7 H 0.120627 0.000849 - 8 H 0.098943 -0.091432 - 9 H 0.127419 -0.007640 - 10 H 0.127419 -0.007640 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 C -0.054944 0.571673 - 2 C 0.010946 -0.051914 - 3 C 0.043999 0.480241 - Electronic spatial extent (au): = 195.5606 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -0.0000 Y= 0.3472 Z= 0.0000 Tot= 0.3472 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -21.6803 YY= -22.6900 ZZ= -20.0636 - XY= -0.0000 XZ= 0.0000 YZ= -0.0000 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= -0.2024 YY= -1.2120 ZZ= 1.4144 - XY= -0.0000 XZ= 0.0000 YZ= -0.0000 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 0.0000 YYY= 3.2776 ZZZ= 0.0000 XYY= 0.0000 - XXY= -1.0248 XXZ= -0.0000 XZZ= 0.0000 YZZ= 0.5915 - YYZ= 0.0000 XYZ= 0.0000 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -158.4170 YYYY= -81.8478 ZZZZ= -42.9605 XXXY= -0.0000 - XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 - ZZZY= -0.0000 XXYY= -40.9444 XXZZ= -29.0158 YYZZ= -19.7204 - XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 - N-N= 7.731077951349D+01 E-N=-4.284262793512D+02 KE= 1.178443778787D+02 - Isotropic Fermi Contact Couplings - Atom a.u. MegaHertz Gauss 10(-4) cm-1 - 1 C(13) 0.24471 275.10396 98.16393 91.76480 - 2 C(13) -0.02138 -24.03433 -8.57605 -8.01699 - 3 C(13) 0.24471 275.10395 98.16393 91.76480 - 4 H(1) 0.00049 2.19634 0.78371 0.73262 - 5 H(1) -0.00260 -11.63059 -4.15008 -3.87955 - 6 H(1) -0.00260 -11.63027 -4.14997 -3.87944 - 7 H(1) 0.00049 2.19633 0.78371 0.73262 - 8 H(1) -0.03546 -158.52145 -56.56439 -52.87706 - 9 H(1) -0.00260 -11.63058 -4.15008 -3.87954 - 10 H(1) -0.00260 -11.63026 -4.14997 -3.87944 - -------------------------------------------------------- - Center ---- Spin Dipole Couplings ---- - 3XX-RR 3YY-RR 3ZZ-RR - -------------------------------------------------------- - 1 Atom 0.246849 0.091257 -0.338106 - 2 Atom -0.008519 0.024006 -0.015487 - 3 Atom 0.246849 0.091257 -0.338106 - 4 Atom -0.001101 0.008672 -0.007571 - 5 Atom 0.001976 -0.023090 0.021114 - 6 Atom 0.001976 -0.023090 0.021114 - 7 Atom -0.001101 0.008672 -0.007571 - 8 Atom 0.130057 -0.029540 -0.100517 - 9 Atom 0.001976 -0.023090 0.021114 - 10 Atom 0.001976 -0.023090 0.021114 - -------------------------------------------------------- - XY XZ YZ - -------------------------------------------------------- - 1 Atom 0.483735 0.000003 0.000003 - 2 Atom -0.000000 0.000000 0.000000 - 3 Atom -0.483735 -0.000003 0.000003 - 4 Atom -0.000000 -0.000000 0.007704 - 5 Atom 0.012845 0.034266 -0.012481 - 6 Atom 0.012845 -0.034266 0.012481 - 7 Atom -0.000000 0.000000 -0.007704 - 8 Atom -0.000000 0.000000 0.000000 - 9 Atom -0.012845 -0.034266 -0.012481 - 10 Atom -0.012845 0.034266 0.012481 - -------------------------------------------------------- - - - --------------------------------------------------------------------------------- - Anisotropic Spin Dipole Couplings in Principal Axis System - --------------------------------------------------------------------------------- - - Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes - - Baa -0.3381 -45.371 -16.189 -15.134 -0.0000 -0.0000 1.0000 - 1 C(13) Bbb -0.3209 -43.061 -15.365 -14.364 -0.6485 0.7612 0.0000 - Bcc 0.6590 88.432 31.555 29.498 0.7612 0.6485 0.0000 - - Baa -0.0155 -2.078 -0.742 -0.693 -0.0000 -0.0000 1.0000 - 2 C(13) Bbb -0.0085 -1.143 -0.408 -0.381 1.0000 0.0000 0.0000 - Bcc 0.0240 3.221 1.149 1.075 -0.0000 1.0000 0.0000 - - Baa -0.3381 -45.371 -16.189 -15.134 0.0000 -0.0000 1.0000 - 3 C(13) Bbb -0.3209 -43.061 -15.365 -14.364 0.6485 0.7612 -0.0000 - Bcc 0.6590 88.432 31.555 29.498 0.7612 -0.6485 -0.0000 - - Baa -0.0106 -5.679 -2.026 -1.894 -0.0000 -0.3705 0.9288 - 4 H(1) Bbb -0.0011 -0.587 -0.210 -0.196 1.0000 0.0000 0.0000 - Bcc 0.0117 6.267 2.236 2.090 -0.0000 0.9288 0.3705 - - Baa -0.0414 -22.073 -7.876 -7.363 -0.5598 0.6981 0.4464 - 5 H(1) Bbb -0.0058 -3.107 -1.109 -1.036 0.5740 0.7152 -0.3987 - Bcc 0.0472 25.180 8.985 8.399 0.5977 -0.0330 0.8011 - - Baa -0.0414 -22.073 -7.876 -7.363 -0.5598 0.6981 -0.4464 - 6 H(1) Bbb -0.0058 -3.107 -1.109 -1.036 0.5740 0.7152 0.3988 - Bcc 0.0472 25.180 8.985 8.399 -0.5977 0.0330 0.8011 - - Baa -0.0106 -5.679 -2.026 -1.894 0.0000 0.3705 0.9288 - 7 H(1) Bbb -0.0011 -0.587 -0.210 -0.196 1.0000 0.0000 -0.0000 - Bcc 0.0117 6.267 2.236 2.090 -0.0000 0.9288 -0.3705 - - Baa -0.1005 -53.631 -19.137 -17.889 -0.0000 -0.0000 1.0000 - 8 H(1) Bbb -0.0295 -15.761 -5.624 -5.257 0.0000 1.0000 0.0000 - Bcc 0.1301 69.392 24.761 23.147 1.0000 -0.0000 0.0000 - - Baa -0.0414 -22.073 -7.876 -7.363 0.5598 0.6981 0.4464 - 9 H(1) Bbb -0.0058 -3.107 -1.109 -1.036 -0.5740 0.7152 -0.3987 - Bcc 0.0472 25.180 8.985 8.399 -0.5977 -0.0330 0.8011 - - Baa -0.0414 -22.073 -7.876 -7.363 0.5598 0.6981 -0.4464 - 10 H(1) Bbb -0.0058 -3.107 -1.109 -1.036 -0.5740 0.7152 0.3988 - Bcc 0.0472 25.180 8.985 8.399 0.5977 0.0330 0.8011 - - - --------------------------------------------------------------------------------- - - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Sat Jun 26 11:17:15 2021, MaxMem= 3355443200 cpu: 2.4 - (Enter /Local/ce_dana/g09/l9999.exe) - - Test job not archived. - 1\1\GINC-TECH-WN176\FTS\UB3LYP\6-311G(2d,d,p)\C3H7(2)\ALONGD\26-Jun-20 - 21\0\\#P opt=(ts, calcfc, noeigentest, maxcycles=100, tight, maxstep=5 - ) guess=read cbs-qb3 scf=(tight, direct) integral=(grid=ultrafine, Acc - 2E=12) IOp(2/9=2000) scf=xqc\\TS0\\0,2\C,0.5711942958,-0.6987971634,-0 - .1731178841\C,-0.8251370582,-1.288140051,0.0478655089\C,-1.4555941933, - -0.3539980187,-0.9893435972\H,-0.9034859008,-2.3465909378,-0.204707499 - 2\H,1.2989439906,-1.3016709724,-0.7105979939\H,0.9816662384,-0.0574417 - 079,0.6028571548\H,-1.2088940985,-1.1489129723,1.0595948548\H,-0.12893 - 53434,0.0967551885,-1.0958661747\H,-1.7585651594,-0.7815246798,-1.9419 - 143263\H,-2.0758527684,0.4627063143,-0.6284630421\\Version=ES64L-G09Re - vD.01\State=2-A\HF=-118.4406458\S2=0.759214\S2-1=0.\S2A=0.750034\RMSD= - 5.867e-09\RMSF=4.333e-07\Dipole=-0.0493719,-0.0982112,0.0811086\Quadru - pole=-0.2126352,0.0130963,0.1995389,-0.3356904,0.0126128,0.9026467\PG= - C01 [X(C3H7)]\\@ - - - TERENCE, THIS IS STUPID STUFF: - YOU EAT YOUR VICTUALS FAST ENOUGH; - THERE CAN'T BE MUCH AMISS, 'TIS CLEAR - TO SEE THE RATE YOU DRINK YOUR BEER. - BUT OH, GOOD LORD, THE VERSE YOU MAKE, - IT GIVES A CHAP THE BELLY-ACHE. - THE COW, THE OLD COW, SHE IS DEAD; - IT SLEEPS WELL, THE HORNED HEAD: - WE POOR LADS, 'TIS OUR TURN NOW - TO HEAR SUCH TUNES AS KILLED THE COW. - PRETTY FRIENDSHIP 'TIS TO RHYME - YOUR FRIENDS TO DEATH BEFORE THEIR TIME. - MOPING, MELANCHOLY MAD: - COME PIPE A TUNE TO DANCE TO, LAD. - - -- A. E. HOUSMAN - Leave Link 9999 at Sat Jun 26 11:17:15 2021, MaxMem= 3355443200 cpu: 0.1 - Job cpu time: 0 days 0 hours 10 minutes 29.2 seconds. - File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 4 Scr= 1 - Normal termination of Gaussian 09 at Sat Jun 26 11:17:15 2021. - (Enter /Local/ce_dana/g09/l1.exe) - Link1: Proceeding to internal job step number 2. - -------------------------------------------------------------- - #P Geom=AllCheck Guess=TCheck SCRF=Check Test B3LYP/CBSB7 Freq - -------------------------------------------------------------- - 1/5=1,6=100,7=10,8=5,10=4,11=1,29=7,30=1,38=1,40=1/1,3; - 2/12=2,40=1/2; - 3/5=4,6=6,7=700,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=-2,140=1/1,2,3; - 4/5=101/1; - 5/5=2,8=3,13=1,32=2,87=12,98=1/2,8; - 8/6=4,10=90,11=11,87=12/1; - 11/6=1,8=1,9=11,15=111,16=1,87=12/1,2,10; - 10/6=1,87=12/2; - 6/7=2,8=2,9=2,10=2,18=1,28=1/1; - 7/8=1,10=1,25=1,87=12/1,2,3,16; - 1/5=1,6=100,7=10,8=5,10=4,11=1,30=1/3; - 99//99; - Leave Link 1 at Sat Jun 26 11:17:15 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l101.exe) - Structure from the checkpoint file: "check.chk" - --- - TS0 - --- - Charge = 0 Multiplicity = 2 - Redundant internal coordinates found in file. - C,0,0.5711942958,-0.6987971634,-0.1731178841 - C,0,-0.8251370582,-1.288140051,0.0478655089 - C,0,-1.4555941933,-0.3539980187,-0.9893435972 - H,0,-0.9034859008,-2.3465909378,-0.2047074992 - H,0,1.2989439906,-1.3016709724,-0.7105979939 - H,0,0.9816662384,-0.0574417079,0.6028571548 - H,0,-1.2088940985,-1.1489129723,1.0595948548 - H,0,-0.1289353434,0.0967551885,-1.0958661747 - H,0,-1.7585651594,-0.7815246798,-1.9419143263 - H,0,-2.0758527684,0.4627063143,-0.6284630421 - Recover connectivity data from disk. - NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 12 12 12 1 1 1 1 1 1 1 - AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 0 1 1 1 1 1 1 1 - AtZEff= -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Sat Jun 26 11:17:16 2021, MaxMem= 3355443200 cpu: 0.6 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Initialization pass. - ---------------------------- - ! Initial Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.5316 calculate D2E/DX2 analytically ! - ! R2 R(1,5) 1.0872 calculate D2E/DX2 analytically ! - ! R3 R(1,6) 1.0872 calculate D2E/DX2 analytically ! - ! R4 R(1,8) 1.4052 calculate D2E/DX2 analytically ! - ! R5 R(2,3) 1.5316 calculate D2E/DX2 analytically ! - ! R6 R(2,4) 1.091 calculate D2E/DX2 analytically ! - ! R7 R(2,7) 1.091 calculate D2E/DX2 analytically ! - ! R8 R(3,8) 1.4052 calculate D2E/DX2 analytically ! - ! R9 R(3,9) 1.0872 calculate D2E/DX2 analytically ! - ! R10 R(3,10) 1.0872 calculate D2E/DX2 analytically ! - ! A1 A(2,1,5) 117.9185 calculate D2E/DX2 analytically ! - ! A2 A(2,1,6) 117.9186 calculate D2E/DX2 analytically ! - ! A3 A(2,1,8) 81.8571 calculate D2E/DX2 analytically ! - ! A4 A(5,1,6) 115.2939 calculate D2E/DX2 analytically ! - ! A5 A(5,1,8) 108.8339 calculate D2E/DX2 analytically ! - ! A6 A(6,1,8) 108.834 calculate D2E/DX2 analytically ! - ! A7 A(1,2,3) 92.4576 calculate D2E/DX2 analytically ! - ! A8 A(1,2,4) 113.9146 calculate D2E/DX2 analytically ! - ! A9 A(1,2,7) 113.9145 calculate D2E/DX2 analytically ! - ! A10 A(3,2,4) 113.9146 calculate D2E/DX2 analytically ! - ! A11 A(3,2,7) 113.9145 calculate D2E/DX2 analytically ! - ! A12 A(4,2,7) 108.2546 calculate D2E/DX2 analytically ! - ! A13 A(2,3,8) 81.8571 calculate D2E/DX2 analytically ! - ! A14 A(2,3,9) 117.9185 calculate D2E/DX2 analytically ! - ! A15 A(2,3,10) 117.9186 calculate D2E/DX2 analytically ! - ! A16 A(8,3,9) 108.8339 calculate D2E/DX2 analytically ! - ! A17 A(8,3,10) 108.834 calculate D2E/DX2 analytically ! - ! A18 A(9,3,10) 115.2939 calculate D2E/DX2 analytically ! - ! A19 A(1,8,3) 103.8283 calculate D2E/DX2 analytically ! - ! D1 D(5,1,2,3) -107.0524 calculate D2E/DX2 analytically ! - ! D2 D(5,1,2,4) 10.521 calculate D2E/DX2 analytically ! - ! D3 D(5,1,2,7) 135.3743 calculate D2E/DX2 analytically ! - ! D4 D(6,1,2,3) 107.0529 calculate D2E/DX2 analytically ! - ! D5 D(6,1,2,4) -135.3738 calculate D2E/DX2 analytically ! - ! D6 D(6,1,2,7) -10.5204 calculate D2E/DX2 analytically ! - ! D7 D(8,1,2,3) 0.0001 calculate D2E/DX2 analytically ! - ! D8 D(8,1,2,4) 117.5735 calculate D2E/DX2 analytically ! - ! D9 D(8,1,2,7) -117.5731 calculate D2E/DX2 analytically ! - ! D10 D(2,1,8,3) -0.0002 calculate D2E/DX2 analytically ! - ! D11 D(5,1,8,3) 116.8036 calculate D2E/DX2 analytically ! - ! D12 D(6,1,8,3) -116.804 calculate D2E/DX2 analytically ! - ! D13 D(1,2,3,8) -0.0001 calculate D2E/DX2 analytically ! - ! D14 D(1,2,3,9) 107.0524 calculate D2E/DX2 analytically ! - ! D15 D(1,2,3,10) -107.0529 calculate D2E/DX2 analytically ! - ! D16 D(4,2,3,8) -117.5735 calculate D2E/DX2 analytically ! - ! D17 D(4,2,3,9) -10.521 calculate D2E/DX2 analytically ! - ! D18 D(4,2,3,10) 135.3738 calculate D2E/DX2 analytically ! - ! D19 D(7,2,3,8) 117.5731 calculate D2E/DX2 analytically ! - ! D20 D(7,2,3,9) -135.3743 calculate D2E/DX2 analytically ! - ! D21 D(7,2,3,10) 10.5204 calculate D2E/DX2 analytically ! - ! D22 D(2,3,8,1) 0.0002 calculate D2E/DX2 analytically ! - ! D23 D(9,3,8,1) -116.8036 calculate D2E/DX2 analytically ! - ! D24 D(10,3,8,1) 116.804 calculate D2E/DX2 analytically ! - -------------------------------------------------------------------------------- - Trust Radius=5.00D-02 FncErr=1.00D-07 GrdErr=1.00D-07 - Number of steps in this run= 2 maximum allowed number of steps= 2. - Search for a saddle point of order 1. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:17:16 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.571194 -0.698797 -0.173118 - 2 6 0 -0.825137 -1.288140 0.047866 - 3 6 0 -1.455594 -0.353998 -0.989344 - 4 1 0 -0.903486 -2.346591 -0.204707 - 5 1 0 1.298944 -1.301671 -0.710598 - 6 1 0 0.981666 -0.057442 0.602857 - 7 1 0 -1.208894 -1.148913 1.059595 - 8 1 0 -0.128935 0.096755 -1.095866 - 9 1 0 -1.758565 -0.781525 -1.941914 - 10 1 0 -2.075853 0.462706 -0.628463 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.531633 0.000000 - 3 C 2.212009 1.531633 0.000000 - 4 H 2.211539 1.090986 2.211539 0.000000 - 5 H 1.087180 2.255476 2.926305 2.489675 0.000000 - 6 H 1.087180 2.255476 2.926310 3.073461 1.836828 - 7 H 2.211538 1.090986 2.211538 1.768097 3.073462 - 8 H 1.405187 1.926332 1.405187 2.713675 2.035403 - 9 H 2.926305 2.255476 1.087181 2.489675 3.336923 - 10 H 2.926310 2.255476 1.087181 3.073461 3.809072 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.489673 0.000000 - 8 H 2.035405 2.713671 0.000000 - 9 H 3.809072 3.073462 2.035403 0.000000 - 10 H 3.336934 2.489673 2.035405 1.836828 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 5.78D-11 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.106004 -0.331736 -0.000000 - 2 6 0 0.000000 0.727818 0.000001 - 3 6 0 -1.106004 -0.331736 -0.000000 - 4 1 0 0.000000 1.367121 0.884049 - 5 1 0 1.668461 -0.480455 0.918415 - 6 1 0 1.668467 -0.480448 -0.918413 - 7 1 0 0.000000 1.367121 -0.884048 - 8 1 0 -0.000000 -1.198514 -0.000005 - 9 1 0 -1.668461 -0.480455 0.918415 - 10 1 0 -1.668467 -0.480448 -0.918413 - --------------------------------------------------------------------- - Rotational constants (GHZ): 25.1237778 11.0936334 9.0699699 - Leave Link 202 at Sat Jun 26 11:17:16 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 77.3107795135 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:17:16 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.27D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:17:16 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:17:16 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 - Leave Link 401 at Sat Jun 26 11:17:17 2021, MaxMem= 3355443200 cpu: 0.3 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -118.440645765558 - DIIS: error= 3.19D-08 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.440645765558 IErMin= 1 ErrMin= 3.19D-08 - ErrMax= 3.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-13 BMatP= 1.70D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.223 Goal= None Shift= 0.000 - Gap= 0.262 Goal= None Shift= 0.000 - RMSDP=3.37D-09 MaxDP=9.05D-08 OVMax= 2.20D-07 - - SCF Done: E(UB3LYP) = -118.440645766 A.U. after 1 cycles - NFock= 1 Conv=0.34D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 - = 0.00000000000 - KE= 1.178443784393D+02 PE=-4.284262799117D+02 EE= 1.148304761934D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7592, after 0.7500 - Leave Link 502 at Sat Jun 26 11:17:17 2021, MaxMem= 3355443200 cpu: 6.9 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:17:17 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l801.exe) - DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 - Range of M.O.s used for correlation: 1 96 - NBasis= 96 NAE= 13 NBE= 12 NFC= 0 NFV= 0 - NROrb= 96 NOA= 13 NOB= 12 NVA= 83 NVB= 84 - Leave Link 801 at Sat Jun 26 11:17:17 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l1101.exe) - Using compressed storage, NAtomX= 10. - Will process 11 centers per pass. - Leave Link 1101 at Sat Jun 26 11:17:18 2021, MaxMem= 3355443200 cpu: 3.8 - (Enter /Local/ce_dana/g09/l1102.exe) - Symmetrizing basis deriv contribution to polar: - IMax=3 JMax=2 DiffMx= 0.00D+00 - Leave Link 1102 at Sat Jun 26 11:17:18 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l1110.exe) - Forming Gx(P) for the SCF density, NAtomX= 10. - Integral derivatives from FoFJK, PRISM(SPDF). - Do as many integral derivatives as possible in FoFJK. - G2DrvN: MDV= 3355443016. - G2DrvN: will do 11 centers at a time, making 1 passes. - Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-12. - FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 3107 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - End of G2Drv F.D. properties file 721 does not exist. - End of G2Drv F.D. properties file 722 does not exist. - End of G2Drv F.D. properties file 788 does not exist. - Leave Link 1110 at Sat Jun 26 11:17:29 2021, MaxMem= 3355443200 cpu: 107.5 - (Enter /Local/ce_dana/g09/l1002.exe) - Minotr: UHF open shell wavefunction. - IDoAtm=1111111111 - Direct CPHF calculation. - Differentiating once with respect to electric field. - with respect to dipole field. - Differentiating once with respect to nuclear coordinates. - Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. - Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. - NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. - MDV= 3355442904 using IRadAn= 1. - Generate precomputed XC quadrature information. - Keep R1 and R2 ints in memory in canonical form, NReq=22605689. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Solving linear equations simultaneously, MaxMat= 0. - There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. - 30 vectors produced by pass 0 Test12= 6.32D-15 3.03D-09 XBig12= 8.10D+01 4.09D+00. - AX will form 30 AO Fock derivatives at one time. - 30 vectors produced by pass 1 Test12= 6.32D-15 3.03D-09 XBig12= 6.38D+00 6.84D-01. - 30 vectors produced by pass 2 Test12= 6.32D-15 3.03D-09 XBig12= 1.42D-01 1.19D-01. - 30 vectors produced by pass 3 Test12= 6.32D-15 3.03D-09 XBig12= 1.16D-03 8.39D-03. - 30 vectors produced by pass 4 Test12= 6.32D-15 3.03D-09 XBig12= 3.68D-06 4.54D-04. - 30 vectors produced by pass 5 Test12= 6.32D-15 3.03D-09 XBig12= 1.61D-08 3.32D-05. - 11 vectors produced by pass 6 Test12= 6.32D-15 3.03D-09 XBig12= 5.40D-11 1.63D-06. - 3 vectors produced by pass 7 Test12= 6.32D-15 3.03D-09 XBig12= 1.34D-13 6.56D-08. - InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 - Solved reduced A of dimension 194 with 33 vectors. - FullF1: Do perturbations 1 to 3. - Isotropic polarizability for W= 0.000000 39.05 Bohr**3. - End of Minotr F.D. properties file 721 does not exist. - End of Minotr F.D. properties file 722 does not exist. - End of Minotr F.D. properties file 788 does not exist. - Leave Link 1002 at Sat Jun 26 11:17:44 2021, MaxMem= 3355443200 cpu: 144.8 - (Enter /Local/ce_dana/g09/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -10.17439 -10.17439 -10.17061 -0.80565 -0.65454 - Alpha occ. eigenvalues -- -0.59332 -0.47262 -0.46773 -0.40475 -0.35395 - Alpha occ. eigenvalues -- -0.34807 -0.32965 -0.17430 - Alpha virt. eigenvalues -- 0.04871 0.07245 0.08965 0.09020 0.10642 - Alpha virt. eigenvalues -- 0.13090 0.16648 0.19646 0.21294 0.25461 - Alpha virt. eigenvalues -- 0.28603 0.34816 0.35367 0.39070 0.42805 - Alpha virt. eigenvalues -- 0.43924 0.48862 0.51573 0.53444 0.55595 - Alpha virt. eigenvalues -- 0.59412 0.60174 0.60570 0.61435 0.61888 - Alpha virt. eigenvalues -- 0.74022 0.79889 0.92913 1.01693 1.02202 - Alpha virt. eigenvalues -- 1.19044 1.22428 1.32006 1.34393 1.39770 - Alpha virt. eigenvalues -- 1.41043 1.46522 1.47476 1.51825 1.56021 - Alpha virt. eigenvalues -- 1.57498 1.63670 1.63934 1.64648 1.70346 - Alpha virt. eigenvalues -- 1.70418 1.82619 1.86064 1.86328 1.89580 - Alpha virt. eigenvalues -- 1.97860 2.09707 2.12961 2.13114 2.13118 - Alpha virt. eigenvalues -- 2.22924 2.28316 2.29741 2.33031 2.36400 - Alpha virt. eigenvalues -- 2.44163 2.46063 2.48087 2.59840 2.61188 - Alpha virt. eigenvalues -- 2.61934 2.65724 2.65725 2.69237 2.90573 - Alpha virt. eigenvalues -- 2.90911 2.91324 3.09963 3.42456 3.47628 - Alpha virt. eigenvalues -- 3.59322 3.72681 3.92187 4.04942 4.47550 - Alpha virt. eigenvalues -- 23.81409 23.82408 23.85972 - Beta occ. eigenvalues -- -10.17125 -10.16426 -10.16425 -0.78963 -0.63320 - Beta occ. eigenvalues -- -0.58269 -0.46803 -0.44860 -0.39744 -0.34757 - Beta occ. eigenvalues -- -0.34543 -0.31162 - Beta virt. eigenvalues -- -0.04956 0.05166 0.07478 0.09259 0.09533 - Beta virt. eigenvalues -- 0.11988 0.13472 0.16758 0.20322 0.21663 - Beta virt. eigenvalues -- 0.25734 0.28902 0.35557 0.35593 0.41136 - Beta virt. eigenvalues -- 0.43034 0.44366 0.50217 0.53349 0.54010 - Beta virt. eigenvalues -- 0.57017 0.59673 0.60898 0.61143 0.62202 - Beta virt. eigenvalues -- 0.63048 0.74900 0.81425 0.93991 1.02699 - Beta virt. eigenvalues -- 1.03693 1.19924 1.22502 1.34437 1.34731 - Beta virt. eigenvalues -- 1.39903 1.41386 1.47258 1.48184 1.52211 - Beta virt. eigenvalues -- 1.57633 1.57750 1.64169 1.64677 1.64977 - Beta virt. eigenvalues -- 1.70602 1.70738 1.83321 1.86557 1.87634 - Beta virt. eigenvalues -- 1.91208 1.99184 2.09775 2.13454 2.13983 - Beta virt. eigenvalues -- 2.14501 2.23716 2.29188 2.29849 2.34716 - Beta virt. eigenvalues -- 2.37677 2.45353 2.46320 2.48195 2.60208 - Beta virt. eigenvalues -- 2.61211 2.62452 2.66233 2.66261 2.69296 - Beta virt. eigenvalues -- 2.91251 2.91375 2.91413 3.11153 3.44814 - Beta virt. eigenvalues -- 3.48512 3.60012 3.73870 3.92699 4.05906 - Beta virt. eigenvalues -- 4.48455 23.82543 23.83541 23.85933 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 C 5.381639 0.338113 -0.332898 -0.032901 0.379178 0.379178 - 2 C 0.338113 4.982175 0.338113 0.405360 -0.030503 -0.030503 - 3 C -0.332898 0.338113 5.381639 -0.032901 0.015367 0.015367 - 4 H -0.032901 0.405360 -0.032901 0.570710 -0.009671 0.004763 - 5 H 0.379178 -0.030503 0.015367 -0.009671 0.547219 -0.024219 - 6 H 0.379178 -0.030503 0.015367 0.004763 -0.024219 0.547219 - 7 H -0.032901 0.405361 -0.032901 -0.031636 0.004763 -0.009671 - 8 H 0.199638 -0.116803 0.199639 0.010556 -0.007751 -0.007751 - 9 H 0.015367 -0.030503 0.379178 -0.009671 -0.001082 -0.000719 - 10 H 0.015367 -0.030503 0.379178 0.004763 -0.000719 -0.001082 - 7 8 9 10 - 1 C -0.032901 0.199638 0.015367 0.015367 - 2 C 0.405361 -0.116803 -0.030503 -0.030503 - 3 C -0.032901 0.199639 0.379178 0.379178 - 4 H -0.031636 0.010556 -0.009671 0.004763 - 5 H 0.004763 -0.007751 -0.001082 -0.000719 - 6 H -0.009671 -0.007751 -0.000719 -0.001082 - 7 H 0.570711 0.010555 0.004763 -0.009671 - 8 H 0.010555 0.628475 -0.007751 -0.007751 - 9 H 0.004763 -0.007751 0.547219 -0.024219 - 10 H -0.009671 -0.007751 -0.024219 0.547219 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 C 0.942471 -0.009733 -0.323969 -0.000256 -0.030609 -0.030609 - 2 C -0.009733 -0.051183 -0.009733 0.002636 -0.000977 -0.000977 - 3 C -0.323969 -0.009733 0.942471 -0.000256 0.016779 0.016779 - 4 H -0.000256 0.002636 -0.000256 -0.000376 0.000328 -0.000165 - 5 H -0.030609 -0.000977 0.016779 0.000328 -0.001018 0.008489 - 6 H -0.030609 -0.000977 0.016779 -0.000165 0.008489 -0.001018 - 7 H -0.000256 0.002636 -0.000256 -0.000088 -0.000165 0.000328 - 8 H 0.006354 0.015673 0.006354 -0.001138 0.001398 0.001398 - 9 H 0.016779 -0.000977 -0.030609 0.000328 -0.001265 -0.000602 - 10 H 0.016779 -0.000977 -0.030609 -0.000165 -0.000602 -0.001265 - 7 8 9 10 - 1 C -0.000256 0.006354 0.016779 0.016779 - 2 C 0.002636 0.015673 -0.000977 -0.000977 - 3 C -0.000256 0.006354 -0.030609 -0.030609 - 4 H -0.000088 -0.001138 0.000328 -0.000165 - 5 H -0.000165 0.001398 -0.001265 -0.000602 - 6 H 0.000328 0.001398 -0.000602 -0.001265 - 7 H -0.000376 -0.001138 -0.000165 0.000328 - 8 H -0.001138 -0.123129 0.001398 0.001398 - 9 H -0.000165 0.001398 -0.001018 0.008489 - 10 H 0.000328 0.001398 0.008489 -0.001018 - Mulliken charges and spin densities: - 1 2 - 1 C -0.309781 0.586953 - 2 C -0.230309 -0.053612 - 3 C -0.309782 0.586953 - 4 H 0.120627 0.000849 - 5 H 0.127419 -0.007640 - 6 H 0.127419 -0.007640 - 7 H 0.120627 0.000849 - 8 H 0.098943 -0.091432 - 9 H 0.127419 -0.007640 - 10 H 0.127419 -0.007640 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 C -0.054944 0.571673 - 2 C 0.010945 -0.051914 - 3 C 0.043999 0.480241 - APT charges: - 1 - 1 C -0.002738 - 2 C 0.065358 - 3 C -0.002738 - 4 H -0.030455 - 5 H -0.006523 - 6 H -0.006523 - 7 H -0.030455 - 8 H 0.027119 - 9 H -0.006523 - 10 H -0.006523 - Sum of APT charges = 0.00000 - APT charges with hydrogens summed into heavy atoms: - 1 - 1 C -0.015783 - 2 C 0.004448 - 3 C 0.011335 - Electronic spatial extent (au): = 195.5606 - Charge= 0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= 0.0000 Y= 0.3472 Z= 0.0000 Tot= 0.3472 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -21.6803 YY= -22.6900 ZZ= -20.0636 - XY= -0.0000 XZ= 0.0000 YZ= -0.0000 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= -0.2024 YY= -1.2120 ZZ= 1.4144 - XY= -0.0000 XZ= 0.0000 YZ= -0.0000 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 0.0000 YYY= 3.2776 ZZZ= 0.0000 XYY= 0.0000 - XXY= -1.0248 XXZ= -0.0000 XZZ= -0.0000 YZZ= 0.5915 - YYZ= 0.0000 XYZ= 0.0000 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -158.4170 YYYY= -81.8478 ZZZZ= -42.9605 XXXY= 0.0000 - XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 - ZZZY= -0.0000 XXYY= -40.9444 XXZZ= -29.0158 YYZZ= -19.7204 - XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 - N-N= 7.731077951349D+01 E-N=-4.284262810087D+02 KE= 1.178443784393D+02 - Exact polarizability: 49.481 -0.000 34.068 0.000 -0.000 33.594 - Approx polarizability: 66.635 -0.000 45.477 0.000 -0.000 45.875 - Isotropic Fermi Contact Couplings - Atom a.u. MegaHertz Gauss 10(-4) cm-1 - 1 C(13) 0.24471 275.10398 98.16394 91.76481 - 2 C(13) -0.02138 -24.03441 -8.57607 -8.01702 - 3 C(13) 0.24471 275.10402 98.16395 91.76482 - 4 H(1) 0.00049 2.19637 0.78372 0.73263 - 5 H(1) -0.00260 -11.63064 -4.15010 -3.87956 - 6 H(1) -0.00260 -11.63032 -4.14999 -3.87946 - 7 H(1) 0.00049 2.19636 0.78372 0.73263 - 8 H(1) -0.03546 -158.52193 -56.56456 -52.87722 - 9 H(1) -0.00260 -11.63064 -4.15010 -3.87956 - 10 H(1) -0.00260 -11.63032 -4.14999 -3.87946 - -------------------------------------------------------- - Center ---- Spin Dipole Couplings ---- - 3XX-RR 3YY-RR 3ZZ-RR - -------------------------------------------------------- - 1 Atom 0.246849 0.091258 -0.338106 - 2 Atom -0.008519 0.024006 -0.015487 - 3 Atom 0.246849 0.091258 -0.338106 - 4 Atom -0.001101 0.008672 -0.007571 - 5 Atom 0.001976 -0.023090 0.021114 - 6 Atom 0.001976 -0.023090 0.021114 - 7 Atom -0.001101 0.008672 -0.007571 - 8 Atom 0.130057 -0.029540 -0.100517 - 9 Atom 0.001976 -0.023090 0.021114 - 10 Atom 0.001976 -0.023090 0.021114 - -------------------------------------------------------- - XY XZ YZ - -------------------------------------------------------- - 1 Atom 0.483735 0.000003 0.000003 - 2 Atom -0.000000 0.000000 0.000000 - 3 Atom -0.483735 -0.000003 0.000003 - 4 Atom -0.000000 -0.000000 0.007704 - 5 Atom 0.012845 0.034266 -0.012481 - 6 Atom 0.012845 -0.034266 0.012481 - 7 Atom -0.000000 0.000000 -0.007704 - 8 Atom -0.000000 0.000000 0.000000 - 9 Atom -0.012845 -0.034266 -0.012481 - 10 Atom -0.012845 0.034266 0.012481 - -------------------------------------------------------- - - - --------------------------------------------------------------------------------- - Anisotropic Spin Dipole Couplings in Principal Axis System - --------------------------------------------------------------------------------- - - Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes - - Baa -0.3381 -45.371 -16.189 -15.134 -0.0000 -0.0000 1.0000 - 1 C(13) Bbb -0.3209 -43.061 -15.365 -14.364 -0.6485 0.7612 -0.0000 - Bcc 0.6590 88.432 31.555 29.498 0.7612 0.6485 0.0000 - - Baa -0.0155 -2.078 -0.742 -0.693 -0.0000 -0.0000 1.0000 - 2 C(13) Bbb -0.0085 -1.143 -0.408 -0.381 1.0000 0.0000 0.0000 - Bcc 0.0240 3.221 1.149 1.075 -0.0000 1.0000 0.0000 - - Baa -0.3381 -45.371 -16.189 -15.134 0.0000 -0.0000 1.0000 - 3 C(13) Bbb -0.3209 -43.061 -15.365 -14.364 0.6485 0.7612 -0.0000 - Bcc 0.6590 88.432 31.555 29.498 0.7612 -0.6485 -0.0000 - - Baa -0.0106 -5.679 -2.026 -1.894 -0.0000 -0.3705 0.9288 - 4 H(1) Bbb -0.0011 -0.587 -0.210 -0.196 1.0000 0.0000 0.0000 - Bcc 0.0117 6.267 2.236 2.090 -0.0000 0.9288 0.3705 - - Baa -0.0414 -22.073 -7.876 -7.363 -0.5598 0.6981 0.4464 - 5 H(1) Bbb -0.0058 -3.107 -1.109 -1.036 0.5740 0.7152 -0.3987 - Bcc 0.0472 25.180 8.985 8.399 0.5977 -0.0330 0.8011 - - Baa -0.0414 -22.073 -7.876 -7.363 -0.5598 0.6981 -0.4464 - 6 H(1) Bbb -0.0058 -3.107 -1.109 -1.036 0.5740 0.7152 0.3988 - Bcc 0.0472 25.180 8.985 8.399 -0.5977 0.0330 0.8011 - - Baa -0.0106 -5.679 -2.026 -1.894 0.0000 0.3705 0.9288 - 7 H(1) Bbb -0.0011 -0.587 -0.210 -0.196 1.0000 0.0000 -0.0000 - Bcc 0.0117 6.267 2.236 2.090 -0.0000 0.9288 -0.3705 - - Baa -0.1005 -53.631 -19.137 -17.889 -0.0000 -0.0000 1.0000 - 8 H(1) Bbb -0.0295 -15.761 -5.624 -5.257 0.0000 1.0000 0.0000 - Bcc 0.1301 69.392 24.761 23.147 1.0000 -0.0000 0.0000 - - Baa -0.0414 -22.073 -7.876 -7.363 0.5598 0.6981 0.4464 - 9 H(1) Bbb -0.0058 -3.107 -1.109 -1.036 -0.5740 0.7152 -0.3987 - Bcc 0.0472 25.180 8.985 8.399 -0.5977 -0.0330 0.8011 - - Baa -0.0414 -22.073 -7.876 -7.363 0.5598 0.6981 -0.4464 - 10 H(1) Bbb -0.0058 -3.107 -1.109 -1.036 -0.5740 0.7152 0.3988 - Bcc 0.0472 25.180 8.985 8.399 0.5977 0.0330 0.8011 - - - --------------------------------------------------------------------------------- - - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Sat Jun 26 11:17:44 2021, MaxMem= 3355443200 cpu: 2.1 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral second derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:17:44 2021, MaxMem= 3355443200 cpu: 4.4 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:17:44 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral second derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 100127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:17:54 2021, MaxMem= 3355443200 cpu: 93.5 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole = 3.43833844D-07 1.36607166D-01 5.48990137D-07 - Polarizability= 4.94811555D+01-1.92824582D-07 3.40682176D+01 - 1.68593559D-07-7.70695723D-06 3.35941792D+01 - Full mass-weighted force constant matrix: - Low frequencies ----2093.6528 -9.3006 -7.1730 -4.5836 -0.0006 0.0006 - Low frequencies --- 0.0006 190.8749 514.2194 - ****** 1 imaginary frequencies (negative Signs) ****** - Diagonal vibrational polarizability: - 0.3873291 1.8111835 0.6934382 - Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering - activities (A**4/AMU), depolarization ratios for plane and unpolarized - incident light, reduced masses (AMU), force constants (mDyne/A), - and normal coordinates: - 1 2 3 - A A A - Frequencies -- -2093.6528 190.8733 514.2194 - Red. masses -- 1.1020 1.0240 1.1546 - Frc consts -- 2.8460 0.0220 0.1799 - IR Inten -- 4.2538 0.5493 0.0000 - Atom AN X Y Z X Y Z X Y Z - 1 6 -0.04 -0.05 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.08 - 2 6 -0.01 0.00 -0.00 -0.00 0.00 -0.03 -0.00 0.00 -0.00 - 3 6 -0.04 0.05 0.00 0.00 -0.00 0.01 0.00 0.00 -0.08 - 4 1 0.00 0.00 -0.00 0.00 0.13 -0.13 -0.07 0.00 -0.00 - 5 1 0.03 0.05 -0.02 -0.33 -0.24 0.18 0.40 0.26 -0.12 - 6 1 0.03 0.05 0.02 0.33 0.24 0.18 -0.40 -0.26 -0.12 - 7 1 0.00 0.00 0.00 -0.00 -0.13 -0.13 0.07 -0.00 -0.00 - 8 1 0.99 -0.00 0.00 -0.00 0.00 -0.38 0.00 -0.00 -0.00 - 9 1 0.03 -0.05 0.02 0.33 -0.24 0.18 0.40 -0.26 0.12 - 10 1 0.03 -0.05 -0.02 -0.33 0.24 0.18 -0.40 0.26 0.12 - 4 5 6 - A A A - Frequencies -- 650.6188 762.0785 881.3668 - Red. masses -- 3.5524 1.0639 1.0242 - Frc consts -- 0.8860 0.3640 0.4687 - IR Inten -- 9.2686 1.3793 0.0000 - Atom AN X Y Z X Y Z X Y Z - 1 6 0.28 0.09 0.00 -0.00 -0.00 0.02 -0.00 0.00 -0.03 - 2 6 -0.00 -0.23 0.00 0.00 0.00 0.07 0.00 0.00 0.00 - 3 6 -0.28 0.09 0.00 0.00 -0.00 0.02 -0.00 -0.00 0.03 - 4 1 -0.00 -0.19 -0.03 -0.00 0.46 -0.27 0.36 0.00 -0.00 - 5 1 0.34 0.24 -0.01 0.21 -0.20 -0.15 -0.14 0.38 0.13 - 6 1 0.34 0.24 0.01 -0.21 0.20 -0.15 0.14 -0.38 0.13 - 7 1 -0.00 -0.19 0.03 0.00 -0.46 -0.27 -0.36 -0.00 -0.00 - 8 1 0.00 -0.03 -0.00 -0.00 0.00 -0.09 -0.00 0.00 -0.00 - 9 1 -0.34 0.24 -0.01 -0.21 -0.20 -0.15 -0.14 -0.38 -0.13 - 10 1 -0.34 0.24 0.01 0.21 0.20 -0.15 0.14 0.38 -0.13 - 7 8 9 - A A A - Frequencies -- 918.5558 954.9864 973.6121 - Red. masses -- 1.3776 1.2220 3.1707 - Frc consts -- 0.6849 0.6566 1.7708 - IR Inten -- 26.8446 1.5834 7.1414 - Atom AN X Y Z X Y Z X Y Z - 1 6 -0.11 -0.02 -0.00 0.07 0.05 0.00 -0.14 0.21 0.00 - 2 6 -0.00 -0.08 0.00 -0.07 -0.00 0.00 0.26 0.00 0.00 - 3 6 0.11 -0.02 -0.00 0.07 -0.05 -0.00 -0.14 -0.21 -0.00 - 4 1 -0.00 -0.10 0.01 -0.16 -0.00 -0.00 0.49 0.00 0.00 - 5 1 0.08 0.47 -0.03 -0.15 -0.44 0.04 -0.25 -0.09 0.01 - 6 1 0.08 0.47 0.03 -0.15 -0.44 -0.04 -0.25 -0.09 -0.01 - 7 1 -0.00 -0.10 -0.01 -0.16 -0.00 0.00 0.49 0.00 -0.00 - 8 1 -0.00 -0.17 0.00 0.23 -0.00 0.00 0.20 -0.00 0.00 - 9 1 -0.08 0.47 -0.03 -0.15 0.44 -0.04 -0.25 0.09 -0.01 - 10 1 -0.08 0.47 0.03 -0.15 0.44 0.04 -0.25 0.09 0.01 - 10 11 12 - A A A - Frequencies -- 1033.8657 1181.9160 1240.6212 - Red. masses -- 2.9582 1.6326 1.0994 - Frc consts -- 1.8630 1.3437 0.9970 - IR Inten -- 8.9726 0.2733 0.0000 - Atom AN X Y Z X Y Z X Y Z - 1 6 -0.10 0.20 0.00 -0.00 0.00 -0.11 0.00 -0.00 0.06 - 2 6 0.00 -0.28 -0.00 -0.00 -0.00 0.18 -0.00 -0.00 -0.00 - 3 6 0.10 0.20 0.00 0.00 0.00 -0.11 0.00 0.00 -0.06 - 4 1 0.00 -0.28 -0.02 0.00 0.37 -0.09 0.62 -0.00 0.00 - 5 1 -0.36 -0.18 0.07 -0.23 0.29 0.08 0.11 -0.21 -0.03 - 6 1 -0.36 -0.18 -0.07 0.23 -0.29 0.08 -0.11 0.21 -0.03 - 7 1 0.00 -0.28 0.02 -0.00 -0.37 -0.09 -0.62 0.00 0.00 - 8 1 -0.00 -0.02 -0.00 -0.00 -0.00 0.26 0.00 -0.00 -0.00 - 9 1 0.36 -0.18 0.07 0.23 0.29 0.08 0.11 0.21 0.03 - 10 1 0.36 -0.18 -0.07 -0.23 -0.29 0.08 -0.11 -0.21 0.03 - 13 14 15 - A A A - Frequencies -- 1254.1193 1334.4963 1412.7235 - Red. masses -- 1.4061 1.0249 1.1023 - Frc consts -- 1.3030 1.0754 1.2962 - IR Inten -- 1.7202 4.7432 1.0196 - Atom AN X Y Z X Y Z X Y Z - 1 6 -0.03 -0.00 0.00 -0.00 0.00 -0.02 0.06 -0.03 -0.00 - 2 6 0.18 -0.00 -0.00 -0.00 0.00 -0.02 0.02 -0.00 0.00 - 3 6 -0.03 0.00 -0.00 0.00 0.00 -0.02 0.06 0.03 0.00 - 4 1 -0.69 -0.00 0.00 0.00 -0.03 0.00 -0.03 -0.00 0.00 - 5 1 0.00 0.00 -0.02 -0.08 -0.25 -0.01 -0.37 0.18 0.28 - 6 1 0.00 0.00 0.02 0.08 0.25 -0.01 -0.37 0.18 -0.28 - 7 1 -0.69 -0.00 -0.00 -0.00 0.03 0.00 -0.03 -0.00 -0.00 - 8 1 -0.01 0.00 0.00 -0.00 -0.00 0.85 0.04 -0.00 -0.00 - 9 1 0.00 -0.00 0.02 0.08 -0.25 -0.01 -0.37 -0.18 -0.28 - 10 1 0.00 -0.00 -0.02 -0.08 0.25 -0.01 -0.37 -0.18 0.28 - 16 17 18 - A A A - Frequencies -- 1432.9631 1497.9833 1765.2200 - Red. masses -- 1.1579 1.1021 1.0426 - Frc consts -- 1.4008 1.4571 1.9140 - IR Inten -- 0.5167 0.9223 0.3804 - Atom AN X Y Z X Y Z X Y Z - 1 6 -0.07 0.04 0.00 0.02 -0.00 -0.00 0.01 0.02 0.00 - 2 6 -0.00 -0.01 -0.00 -0.00 0.09 0.00 0.00 0.04 0.00 - 3 6 0.07 0.04 0.00 -0.02 -0.00 -0.00 -0.01 0.02 0.00 - 4 1 0.00 -0.11 0.07 0.00 -0.55 0.43 -0.00 0.04 0.01 - 5 1 0.35 -0.19 -0.28 -0.05 0.02 0.05 -0.02 -0.03 0.01 - 6 1 0.35 -0.19 0.28 -0.05 0.02 -0.05 -0.02 -0.03 -0.01 - 7 1 0.00 -0.11 -0.07 0.00 -0.55 -0.43 -0.00 0.04 -0.01 - 8 1 -0.00 -0.03 -0.00 0.00 0.02 0.00 -0.00 -0.99 -0.00 - 9 1 -0.35 -0.19 -0.28 0.05 0.02 0.05 0.02 -0.03 0.01 - 10 1 -0.35 -0.19 0.28 0.05 0.02 -0.05 0.02 -0.03 -0.01 - 19 20 21 - A A A - Frequencies -- 3060.3148 3084.8894 3090.4448 - Red. masses -- 1.0573 1.0498 1.0530 - Frc consts -- 5.8341 5.8861 5.9253 - IR Inten -- 40.0399 24.2472 1.2995 - Atom AN X Y Z X Y Z X Y Z - 1 6 0.01 -0.00 -0.00 0.04 -0.01 0.00 -0.04 0.01 -0.00 - 2 6 0.00 -0.07 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 - 3 6 -0.01 -0.00 -0.00 0.04 0.01 -0.00 0.04 0.01 -0.00 - 4 1 -0.00 0.39 0.58 0.00 0.00 0.00 -0.00 0.06 0.10 - 5 1 -0.04 0.01 -0.07 -0.24 0.07 -0.43 0.24 -0.07 0.42 - 6 1 -0.04 0.01 0.07 -0.24 0.07 0.43 0.24 -0.07 -0.42 - 7 1 -0.00 0.39 -0.58 0.00 0.00 -0.00 -0.00 0.06 -0.10 - 8 1 -0.00 0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 - 9 1 0.04 0.01 -0.07 -0.24 -0.07 0.43 -0.24 -0.07 0.42 - 10 1 0.04 0.01 0.07 -0.24 -0.07 -0.43 -0.24 -0.07 -0.42 - 22 23 24 - A A A - Frequencies -- 3101.8844 3190.6912 3192.0307 - Red. masses -- 1.1090 1.1189 1.1171 - Frc consts -- 6.2870 6.7115 6.7059 - IR Inten -- 16.0401 0.0000 38.6040 - Atom AN X Y Z X Y Z X Y Z - 1 6 -0.00 -0.00 0.01 0.00 0.00 -0.07 -0.00 -0.00 0.07 - 2 6 -0.00 0.00 -0.09 -0.00 0.00 0.00 0.00 -0.00 0.02 - 3 6 0.00 -0.00 0.01 0.00 -0.00 0.07 0.00 -0.00 0.07 - 4 1 -0.00 0.41 0.56 -0.00 -0.00 -0.00 0.00 -0.07 -0.09 - 5 1 -0.04 0.01 -0.07 0.26 -0.07 0.42 -0.25 0.07 -0.41 - 6 1 0.04 -0.01 -0.07 -0.26 0.07 0.42 0.25 -0.07 -0.41 - 7 1 0.00 -0.41 0.56 0.00 0.00 -0.00 -0.00 0.07 -0.09 - 8 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 - 9 1 0.04 0.01 -0.07 0.26 0.07 -0.42 0.25 0.07 -0.41 - 10 1 -0.04 -0.01 -0.07 -0.26 -0.07 -0.42 -0.25 -0.07 -0.41 - - ------------------- - - Thermochemistry - - ------------------- - Temperature 298.150 Kelvin. Pressure 1.00000 Atm. - Atom 1 has atomic number 6 and mass 12.00000 - Atom 2 has atomic number 6 and mass 12.00000 - Atom 3 has atomic number 6 and mass 12.00000 - Atom 4 has atomic number 1 and mass 1.00783 - Atom 5 has atomic number 1 and mass 1.00783 - Atom 6 has atomic number 1 and mass 1.00783 - Atom 7 has atomic number 1 and mass 1.00783 - Atom 8 has atomic number 1 and mass 1.00783 - Atom 9 has atomic number 1 and mass 1.00783 - Atom 10 has atomic number 1 and mass 1.00783 - Molecular mass: 43.05478 amu. - Principal axes and moments of inertia in atomic units: - 1 2 3 - Eigenvalues -- 71.83399 162.68261 198.97984 - X 1.00000 0.00000 0.00000 - Y -0.00000 1.00000 -0.00000 - Z -0.00000 0.00000 1.00000 - This molecule is an asymmetric top. - Rotational symmetry number 1. - Rotational temperatures (Kelvin) 1.20575 0.53241 0.43529 - Rotational constants (GHZ): 25.12378 11.09363 9.06997 - 1 imaginary frequencies ignored. - Zero-point vibrational energy 219637.2 (Joules/Mol) - 52.49455 (Kcal/Mol) - Warning -- explicit consideration of 2 degrees of freedom as - vibrations may cause significant error - Vibrational temperatures: 274.62 739.85 936.09 1096.46 1268.09 - (Kelvin) 1321.60 1374.01 1400.81 1487.50 1700.51 - 1784.97 1804.40 1920.04 2032.59 2061.71 - 2155.26 2539.75 4403.10 4438.46 4446.46 - 4462.91 4590.69 4592.61 - - Zero-point correction= 0.083655 (Hartree/Particle) - Thermal correction to Energy= 0.087802 - Thermal correction to Enthalpy= 0.088746 - Thermal correction to Gibbs Free Energy= 0.057783 - Sum of electronic and zero-point Energies= -118.356990 - Sum of electronic and thermal Energies= -118.352844 - Sum of electronic and thermal Enthalpies= -118.351900 - Sum of electronic and thermal Free Energies= -118.382863 - - E (Thermal) CV S - KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin - Total 55.097 13.855 65.168 - Electronic 0.000 0.000 1.377 - Translational 0.889 2.981 37.206 - Rotational 0.889 2.981 22.368 - Vibrational 53.319 7.894 4.216 - Vibration 1 0.634 1.852 2.219 - Vibration 2 0.869 1.218 0.624 - Q Log10(Q) Ln(Q) - Total Bot 0.264170D-26 -26.578117 -61.198377 - Total V=0 0.795448D+12 11.900612 27.402172 - Vib (Bot) 0.689095D-38 -38.161721 -87.870610 - Vib (Bot) 1 0.104822D+01 0.020451 0.047091 - Vib (Bot) 2 0.315561D+00 -0.500916 -1.153402 - Vib (V=0) 0.207495D+01 0.317008 0.729939 - Vib (V=0) 1 0.166136D+01 0.220464 0.507637 - Vib (V=0) 2 0.109125D+01 0.037925 0.087326 - Electronic 0.200000D+01 0.301030 0.693147 - Translational 0.111042D+08 7.045487 16.222834 - Rotational 0.172618D+05 4.237087 9.756252 - - TS0 - IR Spectrum - - 33 3333 1 1 11 1 11 1 1 - 11 1000 7 4 44 3 22 1 0 9998 7 6 5 1 - 99 0986 6 9 31 3 54 8 3 7518 6 5 1 9 - 21 2050 5 8 33 4 41 2 4 4591 2 1 4 1 - - X XXXX X X XX X X X X XXX X X X - X X XX X X X X X - X X XX X X X X - X X XX X X X X - X X XX X X - X X XX X - X X XX X - X X XX X - X XX X - X XX X - X XX X - X XX X - X X X - X X - X X - X X - X X - X X - X X - X - - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000000428 0.000000786 -0.000000655 - 2 6 -0.000000180 -0.000000283 0.000000249 - 3 6 0.000000389 0.000000806 -0.000000684 - 4 1 -0.000000030 0.000000230 0.000000180 - 5 1 -0.000000220 0.000000120 0.000000798 - 6 1 0.000000016 -0.000000796 -0.000000190 - 7 1 0.000000063 -0.000000193 -0.000000222 - 8 1 -0.000000014 -0.000000019 0.000000005 - 9 1 -0.000000355 0.000000149 0.000000766 - 10 1 -0.000000098 -0.000000800 -0.000000247 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000000806 RMS 0.000000435 - Force constants in Cartesian coordinates: - 1 2 3 4 5 - 1 0.494721D+00 - 2 0.317285D-01 0.331364D+00 - 3 -0.560652D-01 0.264409D+00 0.338377D+00 - 4 -0.167304D+00 -0.354122D-01 0.132453D-01 0.377850D+00 - 5 -0.531935D-01 -0.831834D-01 -0.129270D-01 0.235727D-01 0.572398D+00 - 6 0.300896D-01 -0.863170D-02 -0.678200D-01 -0.777073D-01 0.385628D-01 - 7 -0.930393D-01 0.779240D-01 -0.998921D-01 -0.737003D-01 0.497246D-01 - 8 -0.816530D-02 0.418237D-01 -0.274739D-01 0.319433D-01 -0.114859D+00 - 9 -0.183401D-01 -0.667787D-02 0.167990D-01 -0.279493D-01 0.419409D-01 - 10 -0.287848D-02 -0.283483D-01 -0.103947D-01 -0.458242D-01 -0.165228D-01 - 11 -0.578491D-03 -0.633629D-02 -0.204361D-02 -0.170748D-01 -0.294955D+00 - 12 0.687436D-03 0.271690D-02 -0.673094D-03 -0.263698D-02 -0.649908D-01 - 13 -0.169021D+00 0.102583D+00 0.101575D+00 -0.125245D-01 0.134992D-01 - 14 0.102569D+00 -0.130699D+00 -0.999448D-01 -0.128739D-01 0.974333D-02 - 15 0.949750D-01 -0.865650D-01 -0.101284D+00 0.138637D-02 -0.463575D-02 - 16 -0.827714D-01 -0.680559D-01 -0.717054D-01 -0.754866D-02 -0.132248D-01 - 17 -0.649682D-01 -0.130925D+00 -0.127058D+00 -0.111413D-02 -0.809488D-02 - 18 -0.680180D-01 -0.141180D+00 -0.187307D+00 0.582686D-02 0.780206D-02 - 19 -0.115146D-01 0.720708D-02 0.261855D-01 -0.766290D-01 0.126882D-01 - 20 -0.407613D-02 0.757565D-03 0.918287D-02 0.132402D-01 -0.546519D-01 - 21 -0.514536D-03 0.439785D-03 0.869096D-03 0.866614D-01 -0.360140D-01 - 22 0.323731D-01 -0.826019D-01 0.927756D-01 0.106043D-01 -0.163342D-01 - 23 -0.208974D-02 -0.183515D-01 -0.942223D-02 -0.163342D-01 -0.229186D-01 - 24 0.165068D-01 -0.288711D-01 0.357180D-02 0.168643D-01 0.223560D-01 - 25 -0.573846D-03 -0.382933D-03 0.461742D-02 -0.247273D-02 -0.216676D-02 - 26 -0.175325D-02 -0.163040D-02 0.235857D-02 0.643451D-02 0.883277D-02 - 27 -0.861924D-03 0.280055D-02 -0.157031D-02 -0.215463D-02 -0.965365D-02 - 28 0.796536D-05 -0.464126D-02 -0.341091D-03 -0.245142D-02 0.195739D-02 - 29 0.526615D-03 -0.282006D-02 0.291917D-02 0.761846D-02 -0.123108D-01 - 30 0.154091D-02 0.155984D-02 -0.962550D-03 -0.135360D-01 0.175594D-01 - 6 7 8 9 10 - 6 0.551793D+00 - 7 -0.447935D-01 0.243961D+00 - 8 0.376456D-01 -0.196351D+00 0.416224D+00 - 9 -0.129747D+00 0.994177D-01 0.128926D+00 0.504277D+00 - 10 -0.240381D-02 -0.112860D-02 0.160212D-01 0.594232D-02 0.500992D-01 - 11 -0.636202D-01 0.307508D-03 -0.140859D-01 -0.434618D-02 0.188098D-01 - 12 -0.648875D-01 -0.469150D-04 0.208302D-01 0.532659D-02 0.406226D-02 - 13 0.109244D-01 0.266980D-04 -0.202370D-02 -0.157928D-02 0.176847D-02 - 14 0.940254D-02 -0.135800D-02 -0.143589D-02 0.361308D-02 0.161949D-02 - 15 -0.459927D-02 0.360240D-02 0.142145D-02 -0.236536D-02 -0.881309D-03 - 16 -0.172218D-01 -0.182585D-03 0.116999D-02 0.200405D-02 -0.322040D-02 - 17 -0.968143D-02 -0.329327D-02 -0.315331D-02 0.968823D-03 -0.309926D-02 - 18 0.826318D-02 0.419704D-03 0.407782D-02 -0.438743D-03 0.234813D-02 - 19 0.864282D-01 0.447122D-02 -0.454451D-02 -0.167664D-01 0.951738D-03 - 20 -0.373846D-01 -0.531746D-02 0.250528D-02 0.170852D-01 0.113982D-01 - 21 -0.274386D+00 0.484070D-02 -0.410864D-02 -0.168644D-01 0.226051D-02 - 22 0.168642D-01 0.890723D-01 0.494810D-01 -0.186494D-01 -0.442584D-03 - 23 0.223559D-01 -0.310312D-01 -0.375390D-01 0.176273D-02 -0.873203D-03 - 24 -0.122575D-01 0.576194D-01 0.212116D-01 -0.339399D-01 0.918644D-03 - 25 -0.418529D-02 -0.484364D-01 -0.266360D-01 -0.807047D-01 0.726798D-03 - 26 0.204375D-01 -0.183379D-01 -0.916367D-01 -0.109366D+00 -0.137334D-02 - 27 -0.137404D-01 -0.706056D-01 -0.102174D+00 -0.260930D+00 0.614310D-03 - 28 0.200535D-02 -0.121044D+00 0.139105D+00 0.566252D-01 -0.520099D-04 - 29 -0.908638D-02 0.127733D+00 -0.197842D+00 -0.739072D-01 0.236833D-02 - 30 0.738185D-02 0.494382D-01 -0.803564D-01 -0.821168D-01 -0.246637D-02 - 11 12 13 14 15 - 11 0.318120D+00 - 12 0.671741D-01 0.668246D-01 - 13 -0.125909D-03 0.951409D-04 0.177081D+00 - 14 0.127382D-02 0.432450D-03 -0.106777D+00 0.132899D+00 - 15 0.634693D-04 0.121124D-02 -0.104729D+00 0.955405D-01 0.108358D+00 - 16 -0.308474D-03 -0.415219D-03 0.972602D-02 0.107856D-01 0.160778D-01 - 17 -0.267751D-03 0.108720D-03 -0.858853D-02 -0.628274D-02 -0.115987D-01 - 18 0.123497D-02 0.362764D-03 -0.619878D-02 -0.444367D-02 -0.623871D-02 - 19 0.798082D-04 -0.252071D-02 -0.306327D-02 -0.349817D-02 0.200811D-02 - 20 -0.314194D-02 -0.295977D-01 -0.479776D-03 -0.448698D-03 0.726123D-03 - 21 -0.149291D-02 -0.632075D-02 -0.731546D-03 0.449096D-03 0.386560D-03 - 22 -0.626078D-03 0.102304D-02 -0.335816D-02 0.846584D-02 -0.113263D-01 - 23 -0.113933D-02 0.165491D-02 0.160054D-02 -0.617471D-02 0.618893D-02 - 24 0.104127D-02 -0.176532D-02 0.952201D-03 -0.468621D-02 0.406857D-02 - 25 0.258579D-03 -0.410074D-03 -0.967913D-03 0.105484D-02 -0.110398D-02 - 26 0.174770D-02 -0.758237D-03 0.100506D-04 0.841624D-03 -0.542026D-03 - 27 -0.107492D-03 0.177903D-02 -0.306528D-03 -0.256933D-03 0.239966D-03 - 28 -0.741923D-03 0.162026D-03 0.332859D-03 0.115428D-04 -0.899531D-05 - 29 -0.121586D-02 0.242949D-02 0.301935D-03 0.282911D-03 -0.599034D-03 - 30 0.209653D-02 -0.185752D-02 0.000000D+00 -0.106043D-03 0.222939D-03 - 16 17 18 19 20 - 16 0.858673D-01 - 17 0.711146D-01 0.140420D+00 - 18 0.739636D-01 0.139151D+00 0.192050D+00 - 19 0.188208D-02 0.104500D-02 -0.144653D-02 0.837290D-01 - 20 -0.315970D-04 0.140963D-02 0.451508D-04 -0.136825D-01 0.557818D-01 - 21 0.250279D-03 0.357854D-03 0.961824D-03 -0.931701D-01 0.370365D-01 - 22 -0.316702D-02 0.778565D-02 -0.563437D-02 -0.284471D-03 -0.102593D-02 - 23 -0.157801D-02 0.601836D-02 -0.607639D-02 -0.778824D-03 -0.237265D-02 - 24 -0.253930D-02 0.871904D-02 -0.831551D-02 0.565899D-03 0.151316D-02 - 25 0.349316D-03 0.184556D-03 0.475634D-04 -0.141675D-03 -0.316369D-03 - 26 0.615873D-04 0.293890D-03 -0.930222D-04 0.238254D-02 -0.156148D-02 - 27 -0.119053D-03 -0.626454D-03 0.195504D-03 -0.245648D-02 0.175161D-02 - 28 -0.934620D-03 0.933585D-03 -0.130813D-02 0.599009D-03 0.291432D-03 - 29 0.669721D-04 0.581884D-03 -0.517643D-03 -0.898632D-03 0.172246D-02 - 30 -0.294926D-03 -0.341009D-03 0.466415D-03 0.117257D-02 -0.358227D-03 - 21 22 23 24 25 - 21 0.295533D+00 - 22 0.461513D-03 -0.107359D+00 - 23 0.899564D-03 0.447594D-01 0.789407D-01 - 24 -0.690070D-03 -0.806939D-01 -0.155000D-01 0.463548D-01 - 25 0.418132D-03 -0.719885D-02 -0.370869D-02 -0.126121D-01 0.503864D-01 - 26 0.282194D-02 -0.276315D-02 -0.325005D-02 -0.716388D-02 0.236979D-01 - 27 -0.142225D-02 0.296594D-02 0.135626D-02 0.498462D-02 0.776227D-01 - 28 -0.476308D-03 -0.102396D-01 0.100339D-01 0.241816D-02 0.832887D-02 - 29 -0.389180D-03 -0.714053D-02 0.678687D-02 0.138007D-02 0.801480D-02 - 30 0.193206D-02 0.221370D-02 -0.321971D-02 -0.201144D-02 0.163104D-01 - 26 27 28 29 30 - 26 0.921726D-01 - 27 0.108383D+00 0.275778D+00 - 28 -0.835900D-02 -0.469871D-02 0.125453D+00 - 29 -0.580998D-02 -0.147342D-02 -0.138591D+00 0.210625D+00 - 30 -0.160786D-01 -0.531432D-02 -0.543775D-01 0.792441D-01 0.822593D-01 - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Leave Link 716 at Sat Jun 26 11:17:54 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Red2BG is reusing G-inverse. - Internal Forces: Max 0.000000631 RMS 0.000000230 - Search for a saddle point. - Step number 1 out of a maximum of 2 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Second derivative matrix not updated -- analytic derivatives used. - ITU= 0 - Eigenvalues --- -0.11642 0.00094 0.00739 0.02397 0.02425 - Eigenvalues --- 0.02577 0.03184 0.04203 0.04911 0.05700 - Eigenvalues --- 0.06894 0.07020 0.07398 0.08290 0.09188 - Eigenvalues --- 0.16495 0.22813 0.25807 0.33292 0.34097 - Eigenvalues --- 0.34726 0.34793 0.34827 0.34921 - Eigenvectors required to have negative eigenvalues: - R4 R8 A3 A13 R5 - 1 0.66624 -0.66624 -0.17060 0.17060 0.07864 - R1 D20 D3 D5 D18 - 1 -0.07864 0.05464 0.05464 -0.05464 -0.05464 - Angle between quadratic step and forces= 53.23 degrees. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00000452 RMS(Int)= 0.00000000 - Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 1.76D-05 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.89437 0.00000 0.00000 0.00000 0.00000 2.89437 - R2 2.05447 -0.00000 0.00000 -0.00000 -0.00000 2.05447 - R3 2.05447 -0.00000 0.00000 -0.00000 -0.00000 2.05447 - R4 2.65542 0.00000 0.00000 0.00000 0.00000 2.65542 - R5 2.89437 0.00000 0.00000 0.00000 0.00000 2.89437 - R6 2.06166 -0.00000 0.00000 -0.00000 -0.00000 2.06166 - R7 2.06166 -0.00000 0.00000 -0.00000 -0.00000 2.06166 - R8 2.65542 0.00000 0.00000 0.00000 0.00000 2.65542 - R9 2.05447 -0.00000 0.00000 -0.00000 -0.00000 2.05447 - R10 2.05447 -0.00000 0.00000 -0.00000 -0.00000 2.05447 - A1 2.05807 -0.00000 0.00000 -0.00000 -0.00000 2.05806 - A2 2.05807 -0.00000 0.00000 -0.00000 -0.00000 2.05806 - A3 1.42868 -0.00000 0.00000 0.00000 0.00000 1.42868 - A4 2.01226 -0.00000 0.00000 -0.00001 -0.00001 2.01225 - A5 1.89951 0.00000 0.00000 0.00001 0.00001 1.89952 - A6 1.89951 0.00000 0.00000 0.00001 0.00001 1.89952 - A7 1.61369 0.00000 0.00000 -0.00000 -0.00000 1.61369 - A8 1.98818 -0.00000 0.00000 -0.00000 -0.00000 1.98818 - A9 1.98818 -0.00000 0.00000 0.00000 0.00000 1.98818 - A10 1.98818 -0.00000 0.00000 -0.00000 -0.00000 1.98818 - A11 1.98818 0.00000 0.00000 0.00000 0.00000 1.98818 - A12 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 - A13 1.42868 -0.00000 0.00000 0.00000 0.00000 1.42868 - A14 2.05807 -0.00000 0.00000 -0.00000 -0.00000 2.05806 - A15 2.05807 -0.00000 0.00000 -0.00000 -0.00000 2.05806 - A16 1.89951 0.00000 0.00000 0.00001 0.00001 1.89952 - A17 1.89951 0.00000 0.00000 0.00001 0.00001 1.89952 - A18 2.01226 -0.00000 0.00000 -0.00001 -0.00001 2.01225 - A19 1.81215 0.00000 0.00000 -0.00000 -0.00000 1.81214 - D1 -1.86842 -0.00000 0.00000 -0.00001 -0.00001 -1.86843 - D2 0.18363 -0.00000 0.00000 -0.00001 -0.00001 0.18361 - D3 2.36273 -0.00000 0.00000 -0.00001 -0.00001 2.36271 - D4 1.86842 0.00000 0.00000 0.00001 0.00001 1.86843 - D5 -2.36272 0.00000 0.00000 0.00001 0.00001 -2.36271 - D6 -0.18362 0.00000 0.00000 0.00000 0.00000 -0.18361 - D7 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 - D8 2.05205 0.00000 0.00000 -0.00000 -0.00000 2.05204 - D9 -2.05204 -0.00000 0.00000 -0.00000 -0.00000 -2.05204 - D10 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 - D11 2.03861 -0.00000 0.00000 0.00000 0.00000 2.03861 - D12 -2.03861 0.00000 0.00000 0.00001 0.00001 -2.03861 - D13 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 - D14 1.86842 0.00000 0.00000 0.00001 0.00001 1.86843 - D15 -1.86842 -0.00000 0.00000 -0.00001 -0.00001 -1.86843 - D16 -2.05205 -0.00000 0.00000 0.00000 0.00000 -2.05204 - D17 -0.18363 0.00000 0.00000 0.00001 0.00001 -0.18361 - D18 2.36272 -0.00000 0.00000 -0.00001 -0.00001 2.36271 - D19 2.05204 0.00000 0.00000 0.00000 0.00000 2.05204 - D20 -2.36273 0.00000 0.00000 0.00002 0.00002 -2.36271 - D21 0.18362 -0.00000 0.00000 -0.00000 -0.00000 0.18361 - D22 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 - D23 -2.03861 0.00000 0.00000 -0.00000 -0.00000 -2.03861 - D24 2.03861 -0.00000 0.00000 -0.00001 -0.00001 2.03861 - Item Value Threshold Converged? - Maximum Force 0.000001 0.000015 YES - RMS Force 0.000000 0.000010 YES - Maximum Displacement 0.000018 0.000060 YES - RMS Displacement 0.000005 0.000040 YES - Predicted change in Energy=-2.195906D-11 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.5316 -DE/DX = 0.0 ! - ! R2 R(1,5) 1.0872 -DE/DX = 0.0 ! - ! R3 R(1,6) 1.0872 -DE/DX = 0.0 ! - ! R4 R(1,8) 1.4052 -DE/DX = 0.0 ! - ! R5 R(2,3) 1.5316 -DE/DX = 0.0 ! - ! R6 R(2,4) 1.091 -DE/DX = 0.0 ! - ! R7 R(2,7) 1.091 -DE/DX = 0.0 ! - ! R8 R(3,8) 1.4052 -DE/DX = 0.0 ! - ! R9 R(3,9) 1.0872 -DE/DX = 0.0 ! - ! R10 R(3,10) 1.0872 -DE/DX = 0.0 ! - ! A1 A(2,1,5) 117.9185 -DE/DX = 0.0 ! - ! A2 A(2,1,6) 117.9186 -DE/DX = 0.0 ! - ! A3 A(2,1,8) 81.8571 -DE/DX = 0.0 ! - ! A4 A(5,1,6) 115.2939 -DE/DX = 0.0 ! - ! A5 A(5,1,8) 108.8339 -DE/DX = 0.0 ! - ! A6 A(6,1,8) 108.834 -DE/DX = 0.0 ! - ! A7 A(1,2,3) 92.4576 -DE/DX = 0.0 ! - ! A8 A(1,2,4) 113.9146 -DE/DX = 0.0 ! - ! A9 A(1,2,7) 113.9145 -DE/DX = 0.0 ! - ! A10 A(3,2,4) 113.9146 -DE/DX = 0.0 ! - ! A11 A(3,2,7) 113.9145 -DE/DX = 0.0 ! - ! A12 A(4,2,7) 108.2546 -DE/DX = 0.0 ! - ! A13 A(2,3,8) 81.8571 -DE/DX = 0.0 ! - ! A14 A(2,3,9) 117.9185 -DE/DX = 0.0 ! - ! A15 A(2,3,10) 117.9186 -DE/DX = 0.0 ! - ! A16 A(8,3,9) 108.8339 -DE/DX = 0.0 ! - ! A17 A(8,3,10) 108.834 -DE/DX = 0.0 ! - ! A18 A(9,3,10) 115.2939 -DE/DX = 0.0 ! - ! A19 A(1,8,3) 103.8283 -DE/DX = 0.0 ! - ! D1 D(5,1,2,3) -107.0524 -DE/DX = 0.0 ! - ! D2 D(5,1,2,4) 10.521 -DE/DX = 0.0 ! - ! D3 D(5,1,2,7) 135.3743 -DE/DX = 0.0 ! - ! D4 D(6,1,2,3) 107.0529 -DE/DX = 0.0 ! - ! D5 D(6,1,2,4) -135.3738 -DE/DX = 0.0 ! - ! D6 D(6,1,2,7) -10.5204 -DE/DX = 0.0 ! - ! D7 D(8,1,2,3) 0.0001 -DE/DX = 0.0 ! - ! D8 D(8,1,2,4) 117.5735 -DE/DX = 0.0 ! - ! D9 D(8,1,2,7) -117.5731 -DE/DX = 0.0 ! - ! D10 D(2,1,8,3) -0.0002 -DE/DX = 0.0 ! - ! D11 D(5,1,8,3) 116.8036 -DE/DX = 0.0 ! - ! D12 D(6,1,8,3) -116.804 -DE/DX = 0.0 ! - ! D13 D(1,2,3,8) -0.0001 -DE/DX = 0.0 ! - ! D14 D(1,2,3,9) 107.0524 -DE/DX = 0.0 ! - ! D15 D(1,2,3,10) -107.0529 -DE/DX = 0.0 ! - ! D16 D(4,2,3,8) -117.5735 -DE/DX = 0.0 ! - ! D17 D(4,2,3,9) -10.521 -DE/DX = 0.0 ! - ! D18 D(4,2,3,10) 135.3738 -DE/DX = 0.0 ! - ! D19 D(7,2,3,8) 117.5731 -DE/DX = 0.0 ! - ! D20 D(7,2,3,9) -135.3743 -DE/DX = 0.0 ! - ! D21 D(7,2,3,10) 10.5204 -DE/DX = 0.0 ! - ! D22 D(2,3,8,1) 0.0002 -DE/DX = 0.0 ! - ! D23 D(9,3,8,1) -116.8036 -DE/DX = 0.0 ! - ! 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BUT A COMPLEX TASK TO MAKE THEM SIMPLE. - Leave Link 9999 at Sat Jun 26 11:17:54 2021, MaxMem= 3355443200 cpu: 0.1 - Job cpu time: 0 days 0 hours 6 minutes 6.4 seconds. - File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 4 Scr= 1 - Normal termination of Gaussian 09 at Sat Jun 26 11:17:54 2021. - (Enter /Local/ce_dana/g09/l1.exe) - Link1: Proceeding to internal job step number 3. - ---------------------------------------------------------------- - #P Geom=AllCheck Guess=TCheck SCRF=Check Test CCSD(T)/6-31+G(d') - ---------------------------------------------------------------- - 1/5=1,6=100,7=10,8=5,11=1,29=7,38=1,40=1/1; - 2/12=2,40=1/2; - 3/5=11,6=6,7=11,11=9,14=-4,16=1,25=1,30=1,70=2,75=-5,116=-2/1,2,3; - 4/5=101/1; - 5/5=2,8=3,13=1,32=2,87=12/2,8; - 8/6=4,9=120000,10=1,87=12/1,4; - 9/5=7,14=2,87=12/13; - 6/7=2,8=2,9=2,10=2/1; - 99/5=1,9=1/99; - Leave Link 1 at Sat Jun 26 11:17:54 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l101.exe) - Structure from the checkpoint file: "check.chk" - --- - TS0 - --- - Charge = 0 Multiplicity = 2 - Redundant internal coordinates found in file. - C,0,0.5711942958,-0.6987971634,-0.1731178841 - C,0,-0.8251370582,-1.288140051,0.0478655089 - C,0,-1.4555941933,-0.3539980187,-0.9893435972 - H,0,-0.9034859008,-2.3465909378,-0.2047074992 - H,0,1.2989439906,-1.3016709724,-0.7105979939 - H,0,0.9816662384,-0.0574417079,0.6028571548 - H,0,-1.2088940984,-1.1489129723,1.0595948549 - H,0,-0.1289353434,0.0967551885,-1.0958661747 - H,0,-1.7585651594,-0.7815246798,-1.9419143263 - H,0,-2.0758527684,0.4627063143,-0.6284630421 - Recover connectivity data from disk. - NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 12 12 12 1 1 1 1 1 1 1 - AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 0 1 1 1 1 1 1 1 - AtZEff= -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Sat Jun 26 11:17:55 2021, MaxMem= 3355443200 cpu: 0.6 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.571194 -0.698797 -0.173118 - 2 6 0 -0.825137 -1.288140 0.047866 - 3 6 0 -1.455594 -0.353998 -0.989344 - 4 1 0 -0.903486 -2.346591 -0.204707 - 5 1 0 1.298944 -1.301671 -0.710598 - 6 1 0 0.981666 -0.057442 0.602857 - 7 1 0 -1.208894 -1.148913 1.059595 - 8 1 0 -0.128935 0.096755 -1.095866 - 9 1 0 -1.758565 -0.781525 -1.941914 - 10 1 0 -2.075853 0.462706 -0.628463 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.531633 0.000000 - 3 C 2.212009 1.531633 0.000000 - 4 H 2.211539 1.090986 2.211539 0.000000 - 5 H 1.087180 2.255476 2.926305 2.489675 0.000000 - 6 H 1.087180 2.255476 2.926310 3.073461 1.836828 - 7 H 2.211538 1.090986 2.211538 1.768097 3.073462 - 8 H 1.405187 1.926332 1.405187 2.713675 2.035403 - 9 H 2.926305 2.255476 1.087181 2.489675 3.336923 - 10 H 2.926310 2.255476 1.087181 3.073461 3.809072 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.489673 0.000000 - 8 H 2.035405 2.713671 0.000000 - 9 H 3.809072 3.073462 2.035403 0.000000 - 10 H 3.336934 2.489673 2.035405 1.836828 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 6.95D-12 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.106004 -0.331736 -0.000000 - 2 6 0 0.000000 0.727818 0.000001 - 3 6 0 -1.106004 -0.331736 -0.000000 - 4 1 0 0.000000 1.367121 0.884049 - 5 1 0 1.668461 -0.480455 0.918415 - 6 1 0 1.668467 -0.480448 -0.918413 - 7 1 0 0.000000 1.367121 -0.884048 - 8 1 0 -0.000000 -1.198514 -0.000005 - 9 1 0 -1.668461 -0.480455 0.918415 - 10 1 0 -1.668467 -0.480448 -0.918413 - --------------------------------------------------------------------- - Rotational constants (GHZ): 25.1237778 11.0936334 9.0699699 - Leave Link 202 at Sat Jun 26 11:17:55 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-31+(d') (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 71 symmetry adapted cartesian basis functions of A symmetry. - There are 71 symmetry adapted basis functions of A symmetry. - 71 basis functions, 124 primitive gaussians, 71 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 77.3107795135 Hartrees. - IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:17:55 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 71 RedAO= T EigKep= 2.08D-04 NBF= 71 - NBsUse= 71 1.00D-06 EigRej= -1.00D+00 NBFU= 71 - Leave Link 302 at Sat Jun 26 11:17:55 2021, MaxMem= 3355443200 cpu: 0.9 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:17:55 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 - Leave Link 401 at Sat Jun 26 11:17:55 2021, MaxMem= 3355443200 cpu: 0.2 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=7413163. - IVT= 22321 IEndB= 22321 NGot= 3355443200 MDV= 3348885188 - LenX= 3348885188 LenY= 3348879706 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 2556 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -117.526250346091 - DIIS: error= 1.52D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -117.526250346091 IErMin= 1 ErrMin= 1.52D-02 - ErrMax= 1.52D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.76D-02 BMatP= 7.76D-02 - IDIUse=3 WtCom= 8.48D-01 WtEn= 1.52D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.446 Goal= None Shift= 0.000 - Gap= 0.554 Goal= None Shift= 0.000 - GapD= 0.446 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. - RMSDP=8.07D-03 MaxDP=1.38D-01 OVMax= 3.71D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -117.539902423625 Delta-E= -0.013652077534 Rises=F Damp=F - DIIS: error= 4.17D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -117.539902423625 IErMin= 2 ErrMin= 4.17D-03 - ErrMax= 4.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-03 BMatP= 7.76D-02 - IDIUse=3 WtCom= 9.58D-01 WtEn= 4.17D-02 - Coeff-Com: -0.737D-01 0.107D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.707D-01 0.107D+01 - Gap= 0.394 Goal= None Shift= 0.000 - Gap= 0.505 Goal= None Shift= 0.000 - RMSDP=2.00D-03 MaxDP=3.48D-02 DE=-1.37D-02 OVMax= 1.64D-02 - - Cycle 3 Pass 1 IDiag 1: - E= -117.541506727027 Delta-E= -0.001604303402 Rises=F Damp=F - DIIS: error= 2.43D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -117.541506727027 IErMin= 3 ErrMin= 2.43D-03 - ErrMax= 2.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-04 BMatP= 3.60D-03 - IDIUse=3 WtCom= 9.76D-01 WtEn= 2.43D-02 - Coeff-Com: -0.438D-01 0.195D+00 0.849D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.427D-01 0.190D+00 0.853D+00 - Gap= 0.389 Goal= None Shift= 0.000 - Gap= 0.502 Goal= None Shift= 0.000 - RMSDP=5.01D-04 MaxDP=1.05D-02 DE=-1.60D-03 OVMax= 1.02D-02 - - Cycle 4 Pass 1 IDiag 1: - E= -117.541950655906 Delta-E= -0.000443928879 Rises=F Damp=F - DIIS: error= 1.46D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -117.541950655906 IErMin= 4 ErrMin= 1.46D-03 - ErrMax= 1.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-04 BMatP= 8.46D-04 - IDIUse=3 WtCom= 9.85D-01 WtEn= 1.46D-02 - Coeff-Com: 0.333D-01-0.303D+00-0.397D+00 0.167D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.328D-01-0.298D+00-0.391D+00 0.166D+01 - Gap= 0.393 Goal= None Shift= 0.000 - Gap= 0.506 Goal= None Shift= 0.000 - RMSDP=4.21D-04 MaxDP=1.39D-02 DE=-4.44D-04 OVMax= 1.34D-02 - - Cycle 5 Pass 1 IDiag 1: - E= -117.542246007220 Delta-E= -0.000295351314 Rises=F Damp=F - DIIS: error= 6.72D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -117.542246007220 IErMin= 5 ErrMin= 6.72D-04 - ErrMax= 6.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-05 BMatP= 2.44D-04 - IDIUse=3 WtCom= 9.93D-01 WtEn= 6.72D-03 - Coeff-Com: -0.554D-02 0.930D-01 0.298D-02-0.708D+00 0.162D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.551D-02 0.924D-01 0.296D-02-0.703D+00 0.161D+01 - Gap= 0.395 Goal= None Shift= 0.000 - Gap= 0.507 Goal= None Shift= 0.000 - RMSDP=3.80D-04 MaxDP=6.70D-03 DE=-2.95D-04 OVMax= 6.38D-03 - - Cycle 6 Pass 1 IDiag 1: - E= -117.542303581901 Delta-E= -0.000057574681 Rises=F Damp=F - DIIS: error= 2.36D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -117.542303581901 IErMin= 6 ErrMin= 2.36D-04 - ErrMax= 2.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-06 BMatP= 4.09D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.36D-03 - Coeff-Com: -0.464D-02 0.439D-01 0.544D-01-0.224D+00-0.571D-01 0.119D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.463D-02 0.438D-01 0.543D-01-0.224D+00-0.570D-01 0.119D+01 - Gap= 0.395 Goal= None Shift= 0.000 - Gap= 0.508 Goal= None Shift= 0.000 - RMSDP=1.10D-04 MaxDP=1.90D-03 DE=-5.76D-05 OVMax= 1.59D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -117.542309497416 Delta-E= -0.000005915515 Rises=F Damp=F - DIIS: error= 9.06D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -117.542309497416 IErMin= 7 ErrMin= 9.06D-05 - ErrMax= 9.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-06 BMatP= 5.46D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.163D-02-0.228D-01-0.117D-01 0.162D+00-0.269D+00-0.221D+00 - Coeff-Com: 0.136D+01 - Coeff: 0.163D-02-0.228D-01-0.117D-01 0.162D+00-0.269D+00-0.221D+00 - Coeff: 0.136D+01 - Gap= 0.395 Goal= None Shift= 0.000 - Gap= 0.508 Goal= None Shift= 0.000 - RMSDP=2.54D-05 MaxDP=3.34D-04 DE=-5.92D-06 OVMax= 5.28D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -117.542310631124 Delta-E= -0.000001133708 Rises=F Damp=F - DIIS: error= 4.22D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -117.542310631124 IErMin= 8 ErrMin= 4.22D-05 - ErrMax= 4.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-07 BMatP= 1.13D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.579D-03-0.437D-02-0.836D-02 0.134D-01 0.658D-01-0.210D+00 - Coeff-Com: -0.257D+00 0.140D+01 - Coeff: 0.579D-03-0.437D-02-0.836D-02 0.134D-01 0.658D-01-0.210D+00 - Coeff: -0.257D+00 0.140D+01 - Gap= 0.395 Goal= None Shift= 0.000 - Gap= 0.507 Goal= None Shift= 0.000 - RMSDP=1.89D-05 MaxDP=3.22D-04 DE=-1.13D-06 OVMax= 2.41D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -117.542310854655 Delta-E= -0.000000223531 Rises=F Damp=F - DIIS: error= 1.66D-05 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -117.542310854655 IErMin= 9 ErrMin= 1.66D-05 - ErrMax= 1.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-08 BMatP= 2.12D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.432D-03 0.494D-02 0.530D-02-0.298D-01 0.169D-01 0.116D+00 - Coeff-Com: -0.115D+00-0.545D+00 0.155D+01 - Coeff: -0.432D-03 0.494D-02 0.530D-02-0.298D-01 0.169D-01 0.116D+00 - Coeff: -0.115D+00-0.545D+00 0.155D+01 - Gap= 0.395 Goal= None Shift= 0.000 - Gap= 0.507 Goal= None Shift= 0.000 - RMSDP=6.06D-06 MaxDP=7.05D-05 DE=-2.24D-07 OVMax= 9.66D-05 - - Cycle 10 Pass 1 IDiag 1: - E= -117.542310886771 Delta-E= -0.000000032116 Rises=F Damp=F - DIIS: error= 4.34D-06 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -117.542310886771 IErMin=10 ErrMin= 4.34D-06 - ErrMax= 4.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-09 BMatP= 2.91D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.748D-04-0.109D-02-0.704D-03 0.801D-02-0.138D-01-0.114D-01 - Coeff-Com: 0.703D-01-0.838D-03-0.472D+00 0.142D+01 - Coeff: 0.748D-04-0.109D-02-0.704D-03 0.801D-02-0.138D-01-0.114D-01 - Coeff: 0.703D-01-0.838D-03-0.472D+00 0.142D+01 - Gap= 0.395 Goal= None Shift= 0.000 - Gap= 0.507 Goal= None Shift= 0.000 - RMSDP=2.62D-06 MaxDP=4.72D-05 DE=-3.21D-08 OVMax= 3.18D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -117.542310889772 Delta-E= -0.000000003001 Rises=F Damp=F - DIIS: error= 1.25D-06 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -117.542310889772 IErMin=11 ErrMin= 1.25D-06 - ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-10 BMatP= 2.81D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.107D-04-0.550D-04-0.258D-03-0.132D-03 0.361D-02-0.755D-02 - Coeff-Com: -0.154D-01 0.606D-01 0.449D-02-0.552D+00 0.151D+01 - Coeff: 0.107D-04-0.550D-04-0.258D-03-0.132D-03 0.361D-02-0.755D-02 - Coeff: -0.154D-01 0.606D-01 0.449D-02-0.552D+00 0.151D+01 - Gap= 0.395 Goal= None Shift= 0.000 - Gap= 0.507 Goal= None Shift= 0.000 - RMSDP=8.69D-07 MaxDP=1.32D-05 DE=-3.00D-09 OVMax= 1.23D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -117.542310890108 Delta-E= -0.000000000336 Rises=F Damp=F - DIIS: error= 4.66D-07 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -117.542310890108 IErMin=12 ErrMin= 4.66D-07 - ErrMax= 4.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-11 BMatP= 3.00D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.145D-04 0.150D-03 0.234D-03-0.769D-03-0.773D-03 0.602D-02 - Coeff-Com: 0.238D-02-0.381D-01 0.420D-01 0.212D+00-0.915D+00 0.169D+01 - Coeff: -0.145D-04 0.150D-03 0.234D-03-0.769D-03-0.773D-03 0.602D-02 - Coeff: 0.238D-02-0.381D-01 0.420D-01 0.212D+00-0.915D+00 0.169D+01 - Gap= 0.395 Goal= None Shift= 0.000 - Gap= 0.507 Goal= None Shift= 0.000 - RMSDP=3.04D-07 MaxDP=4.49D-06 DE=-3.36D-10 OVMax= 3.15D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -117.542310890139 Delta-E= -0.000000000030 Rises=F Damp=F - DIIS: error= 1.31D-07 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -117.542310890139 IErMin=13 ErrMin= 1.31D-07 - ErrMax= 1.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-12 BMatP= 2.83D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.720D-05-0.813D-04-0.104D-03 0.465D-03-0.151D-04-0.250D-02 - Coeff-Com: 0.533D-03 0.142D-01-0.236D-01-0.562D-01 0.342D+00-0.926D+00 - Coeff-Com: 0.165D+01 - Coeff: 0.720D-05-0.813D-04-0.104D-03 0.465D-03-0.151D-04-0.250D-02 - Coeff: 0.533D-03 0.142D-01-0.236D-01-0.562D-01 0.342D+00-0.926D+00 - Coeff: 0.165D+01 - Gap= 0.395 Goal= None Shift= 0.000 - Gap= 0.507 Goal= None Shift= 0.000 - RMSDP=5.07D-08 MaxDP=5.28D-07 DE=-3.05D-11 OVMax= 8.49D-07 - - Cycle 14 Pass 1 IDiag 1: - E= -117.542310890141 Delta-E= -0.000000000003 Rises=F Damp=F - DIIS: error= 3.38D-08 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -117.542310890141 IErMin=14 ErrMin= 3.38D-08 - ErrMax= 3.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-13 BMatP= 2.60D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.274D-05 0.321D-04 0.377D-04-0.191D-03 0.730D-04 0.844D-03 - Coeff-Com: -0.460D-03-0.469D-02 0.968D-02 0.130D-01-0.112D+00 0.366D+00 - Coeff-Com: -0.897D+00 0.163D+01 - Coeff: -0.274D-05 0.321D-04 0.377D-04-0.191D-03 0.730D-04 0.844D-03 - Coeff: -0.460D-03-0.469D-02 0.968D-02 0.130D-01-0.112D+00 0.366D+00 - Coeff: -0.897D+00 0.163D+01 - Gap= 0.395 Goal= None Shift= 0.000 - Gap= 0.507 Goal= None Shift= 0.000 - RMSDP=2.87D-08 MaxDP=4.86D-07 DE=-2.79D-12 OVMax= 3.18D-07 - - Cycle 15 Pass 1 IDiag 1: - E= -117.542310890142 Delta-E= -0.000000000000 Rises=F Damp=F - DIIS: error= 1.06D-08 at cycle 15 NSaved= 15. - NSaved=15 IEnMin=15 EnMin= -117.542310890142 IErMin=15 ErrMin= 1.06D-08 - ErrMax= 1.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-15 BMatP= 1.88D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.918D-06-0.110D-04-0.117D-04 0.664D-04-0.413D-04-0.254D-03 - Coeff-Com: 0.199D-03 0.141D-02-0.339D-02-0.219D-02 0.317D-01-0.118D+00 - Coeff-Com: 0.337D+00-0.802D+00 0.156D+01 - Coeff: 0.918D-06-0.110D-04-0.117D-04 0.664D-04-0.413D-04-0.254D-03 - Coeff: 0.199D-03 0.141D-02-0.339D-02-0.219D-02 0.317D-01-0.118D+00 - Coeff: 0.337D+00-0.802D+00 0.156D+01 - Gap= 0.395 Goal= None Shift= 0.000 - Gap= 0.507 Goal= None Shift= 0.000 - RMSDP=3.81D-09 MaxDP=4.00D-08 DE=-3.41D-13 OVMax= 1.00D-07 - - SCF Done: E(UHF) = -117.542310890 A.U. after 15 cycles - NFock= 15 Conv=0.38D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.5000 = 0.8115 S= 0.5303 - = 0.00000000000 - KE= 1.173496593640D+02 PE=-4.274221266862D+02 EE= 1.152193769185D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.8115, after 0.7512 - Leave Link 502 at Sat Jun 26 11:17:56 2021, MaxMem= 3355443200 cpu: 2.9 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:17:56 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l801.exe) - Windowed orbitals will be sorted by symmetry type. - ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 - ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - Largest valence mixing into a core orbital is 1.80D-04 - Largest core mixing into a valence orbital is 3.19D-05 - Largest valence mixing into a core orbital is 2.02D-04 - Largest core mixing into a valence orbital is 3.81D-05 - Range of M.O.s used for correlation: 4 71 - NBasis= 71 NAE= 13 NBE= 12 NFC= 3 NFV= 0 - NROrb= 68 NOA= 10 NOB= 9 NVA= 58 NVB= 59 - - **** Warning!!: The largest alpha MO coefficient is 0.37075842D+02 - - - **** Warning!!: The largest beta MO coefficient is 0.38481095D+02 - - Leave Link 801 at Sat Jun 26 11:17:56 2021, MaxMem= 3355443200 cpu: 0.8 - (Enter /Local/ce_dana/g09/l804.exe) - Open-shell transformation, MDV= 3355443200 ITran=4 ISComp=1. - Semi-Direct transformation. - ModeAB= 2 MOrb= 10 LenV= 3355071339 - LASXX= 1396660 LTotXX= 1396660 LenRXX= 1396660 - LTotAB= 1489710 MaxLAS= 1738080 LenRXY= 1738080 - NonZer= 2793320 LenScr= 4884992 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 8019732 - MaxDsk= -1 SrtSym= F ITran= 4 - DoSDTr: NPSUse= 10 - JobTyp=1 Pass 1: I= 1 to 10. - (rs|ai) integrals will be sorted in core. - Complete sort for first half transformation. - First half transformation complete. - Begin second half transformation for I= 10. - Begin second half transformation for I= 10. - Complete sort for second half transformation. - Second half transformation complete. - ModeAB= 2 MOrb= 9 LenV= 3355071339 - LASXX= 1271880 LTotXX= 1271880 LenRXX= 1564272 - LTotAB= 985536 MaxLAS= 1564272 LenRXY= 985536 - NonZer= 2543760 LenScr= 4577280 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 7127088 - MaxDsk= -1 SrtSym= F ITran= 4 - DoSDTr: NPSUse= 10 - JobTyp=2 Pass 1: I= 1 to 9. - (rs|ai) integrals will be sorted in core. - Complete sort for first half transformation. - First half transformation complete. - Complete sort for second half transformation. - Second half transformation complete. - SymMOI: orbitals are not symmetric. - Spin components of T(2) and E(2): - alpha-alpha T2 = 0.1948981388D-01 E2= -0.5352328166D-01 - alpha-beta T2 = 0.1057596589D+00 E2= -0.2990282491D+00 - beta-beta T2 = 0.1500322997D-01 E2= -0.4025139620D-01 - ANorm= 0.1067826158D+01 - E2 = -0.3928029269D+00 EUMP2 = -0.11793511381707D+03 - (S**2,0)= 0.81149D+00 (S**2,1)= 0.78038D+00 - E(PUHF)= -0.11755146644D+03 E(PMP2)= -0.11794197851D+03 - Leave Link 804 at Sat Jun 26 11:17:57 2021, MaxMem= 3355443200 cpu: 7.4 - (Enter /Local/ce_dana/g09/l913.exe) - CIDS: MDV= 3355443200. - Frozen-core window: NFC= 3 NFV= 0. - IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 - Using original routines for 1st iteration, S=T. - Using DD4UQ or CC4UQ for 2nd and later iterations. - Keep R2 and R3 ints in memory in canonical form, NReq=7357041. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 2556 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - CCSD(T) - ======= - Iterations= 50 Convergence= 0.100D-06 - Iteration Nr. 1 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - E(PMP3)= -0.11797456668D+03 - MP4(R+Q)= 0.70247540D-02 - Maximum subspace dimension= 5 - Norm of the A-vectors is 6.7341164D-01 conv= 1.00D-05. - RLE energy= -0.4229270030 - E3= -0.35052244D-01 EUMP3= -0.11797016606D+03 - E4(DQ)= -0.39615677D-02 UMP4(DQ)= -0.11797412763D+03 - E4(SDQ)= -0.81511032D-02 UMP4(SDQ)= -0.11797831716D+03 - VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: - DE(Corr)= -0.42078134 E(Corr)= -117.96309223 - NORM(A)= 0.10813137D+01 - Iteration Nr. 2 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 2.3685428D-01 conv= 1.00D-05. - RLE energy= -0.4374153936 - DE(Corr)= -0.43362428 E(CORR)= -117.97593517 Delta=-1.28D-02 - NORM(A)= 0.10899302D+01 - Iteration Nr. 3 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 6.9550353D-02 conv= 1.00D-05. - RLE energy= -0.4387061906 - DE(Corr)= -0.43733265 E(CORR)= -117.97964354 Delta=-3.71D-03 - NORM(A)= 0.10928380D+01 - Iteration Nr. 4 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 2.6894160D-02 conv= 1.00D-05. - RLE energy= -0.4391003471 - DE(Corr)= -0.43882615 E(CORR)= -117.98113704 Delta=-1.49D-03 - NORM(A)= 0.10938783D+01 - Iteration Nr. 5 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 1.0864897D-02 conv= 1.00D-05. - RLE energy= -0.4391166262 - DE(Corr)= -0.43907689 E(CORR)= -117.98138778 Delta=-2.51D-04 - NORM(A)= 0.10940816D+01 - Iteration Nr. 6 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 3.5733591D-03 conv= 1.00D-05. - RLE energy= -0.4390843902 - DE(Corr)= -0.43910215 E(CORR)= -117.98141304 Delta=-2.53D-05 - NORM(A)= 0.10940883D+01 - Iteration Nr. 7 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 1.1981151D-03 conv= 1.00D-05. - RLE energy= -0.4391048102 - DE(Corr)= -0.43910072 E(CORR)= -117.98141161 Delta= 1.42D-06 - NORM(A)= 0.10940995D+01 - Iteration Nr. 8 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 4.2507825D-04 conv= 1.00D-05. - RLE energy= -0.4391002695 - DE(Corr)= -0.43910106 E(CORR)= -117.98141195 Delta=-3.41D-07 - NORM(A)= 0.10940988D+01 - Iteration Nr. 9 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 1.7834028D-04 conv= 1.00D-05. - RLE energy= -0.4391020133 - DE(Corr)= -0.43910166 E(CORR)= -117.98141255 Delta=-6.00D-07 - NORM(A)= 0.10940999D+01 - Iteration Nr. 10 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 7.7145150D-05 conv= 1.00D-05. - RLE energy= -0.4391018975 - DE(Corr)= -0.43910175 E(CORR)= -117.98141264 Delta=-8.91D-08 - NORM(A)= 0.10941003D+01 - Iteration Nr. 11 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 4.0696457D-05 conv= 1.00D-05. - RLE energy= -0.4391019534 - DE(Corr)= -0.43910193 E(CORR)= -117.98141282 Delta=-1.78D-07 - NORM(A)= 0.10941005D+01 - Iteration Nr. 12 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 1.5703108D-05 conv= 1.00D-05. - RLE energy= -0.4391020219 - DE(Corr)= -0.43910198 E(CORR)= -117.98141287 Delta=-4.63D-08 - NORM(A)= 0.10941008D+01 - Iteration Nr. 13 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 8.0131970D-06 conv= 1.00D-05. - RLE energy= -0.4391020336 - DE(Corr)= -0.43910202 E(CORR)= -117.98141291 Delta=-4.47D-08 - NORM(A)= 0.10941009D+01 - CI/CC converged in 13 iterations to DelEn=-4.47D-08 Conv= 1.00D-07 ErrA1= 8.01D-06 Conv= 1.00D-05 - Largest amplitude= 4.46D-02 - Time for triples= 66.30 seconds. - T4(CCSD)= -0.14123286D-01 - T5(CCSD)= 0.62513970D-03 - CCSD(T)= -0.11799491106D+03 - - S**2, projected HF & approx projected MPn energies after annihilation of - unwanted spin states (see manual for definitions): - - spins (S**2,0) (S**2,1) PUHF PMP2 PMP3 PMP4 - annihilated - s+1 0.74931 0.75012 -117.551466 -117.941979 -117.974567 - s+1,s+2 0.75000 0.75000 -117.551367 -117.941891 -117.974491 - s+1 to s+3 0.75000 0.75000 -117.551367 -117.941891 -117.974491 - s+1 to s+4 0.75000 0.75000 -117.551367 -117.941891 -117.974491 - s+1 to s+5 0.75000 0.75000 -117.551367 - s+1 to s+6 0.75000 0.75000 -117.551367 - - Discarding MO integrals. - Leave Link 913 at Sat Jun 26 11:19:04 2021, MaxMem= 3355443200 cpu: 181.6 - (Enter /Local/ce_dana/g09/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -11.23763 -11.23761 -11.22859 -1.08874 -0.90480 - Alpha occ. eigenvalues -- -0.81380 -0.64154 -0.63831 -0.56153 -0.49152 - Alpha occ. eigenvalues -- -0.49120 -0.46441 -0.30476 - Alpha virt. eigenvalues -- 0.09067 0.09459 0.09559 0.11804 0.14299 - Alpha virt. eigenvalues -- 0.14653 0.14742 0.15061 0.16619 0.18287 - Alpha virt. eigenvalues -- 0.20439 0.23419 0.29522 0.30608 0.39738 - Alpha virt. eigenvalues -- 0.42747 0.43204 0.44768 0.45025 0.45784 - Alpha virt. eigenvalues -- 0.49965 0.81065 0.81715 0.83548 0.87084 - Alpha virt. eigenvalues -- 0.91284 0.94739 0.97260 0.98075 1.00068 - Alpha virt. eigenvalues -- 1.06930 1.15596 1.16366 1.19222 1.24230 - Alpha virt. eigenvalues -- 1.28926 1.29435 1.29919 1.33992 1.44334 - Alpha virt. eigenvalues -- 1.44624 1.77578 1.78050 1.83967 1.96310 - Alpha virt. eigenvalues -- 2.01041 2.12772 2.18543 2.22539 2.26584 - Alpha virt. eigenvalues -- 2.36853 2.38580 2.48891 2.57760 2.68168 - Alpha virt. eigenvalues -- 3.56348 3.60337 3.94693 - Beta occ. eigenvalues -- -11.23162 -11.21762 -11.21759 -1.05221 -0.84726 - Beta occ. eigenvalues -- -0.78997 -0.63370 -0.59582 -0.54939 -0.48792 - Beta occ. eigenvalues -- -0.47856 -0.42761 - Beta virt. eigenvalues -- 0.07984 0.09296 0.09771 0.11890 0.12333 - Beta virt. eigenvalues -- 0.14506 0.14630 0.15051 0.16799 0.17409 - Beta virt. eigenvalues -- 0.20833 0.21792 0.24213 0.31213 0.31524 - Beta virt. eigenvalues -- 0.41062 0.43915 0.43950 0.45154 0.46349 - Beta virt. eigenvalues -- 0.46719 0.50996 0.81567 0.83329 0.83677 - Beta virt. eigenvalues -- 0.91800 0.95824 0.98095 0.98604 1.00537 - Beta virt. eigenvalues -- 1.00741 1.07961 1.15591 1.17971 1.20878 - Beta virt. eigenvalues -- 1.26522 1.30368 1.32052 1.32212 1.33700 - Beta virt. eigenvalues -- 1.45089 1.48671 1.78999 1.80215 1.88198 - Beta virt. eigenvalues -- 1.97206 2.05083 2.13420 2.18986 2.24292 - Beta virt. eigenvalues -- 2.29065 2.38578 2.40022 2.50004 2.58473 - Beta virt. eigenvalues -- 2.68876 3.57766 3.62618 3.95085 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 C 6.024433 0.188154 -0.536480 -0.029962 0.350587 0.350587 - 2 C 0.188154 5.429817 0.188154 0.397368 -0.020313 -0.020314 - 3 C -0.536480 0.188154 6.024433 -0.029962 0.021905 0.021905 - 4 H -0.029962 0.397368 -0.029962 0.472218 -0.003282 0.001502 - 5 H 0.350587 -0.020313 0.021905 -0.003282 0.454876 -0.015545 - 6 H 0.350587 -0.020314 0.021905 0.001502 -0.015545 0.454876 - 7 H -0.029962 0.397369 -0.029962 -0.020031 0.001502 -0.003282 - 8 H 0.227219 -0.212469 0.227219 0.005888 -0.008106 -0.008106 - 9 H 0.021905 -0.020313 0.350587 -0.003282 -0.000374 -0.000124 - 10 H 0.021905 -0.020314 0.350587 0.001502 -0.000124 -0.000374 - 7 8 9 10 - 1 C -0.029962 0.227219 0.021905 0.021905 - 2 C 0.397369 -0.212469 -0.020313 -0.020314 - 3 C -0.029962 0.227219 0.350587 0.350587 - 4 H -0.020031 0.005888 -0.003282 0.001502 - 5 H 0.001502 -0.008106 -0.000374 -0.000124 - 6 H -0.003282 -0.008106 -0.000124 -0.000374 - 7 H 0.472218 0.005888 0.001502 -0.003282 - 8 H 0.005888 0.586343 -0.008106 -0.008106 - 9 H 0.001502 -0.008106 0.454876 -0.015545 - 10 H -0.003282 -0.008106 -0.015545 0.454876 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 C 1.515374 -0.034009 -0.584270 -0.003561 -0.041194 -0.041194 - 2 C -0.034009 -0.185915 -0.034009 0.011731 -0.004372 -0.004372 - 3 C -0.584270 -0.034009 1.515374 -0.003561 0.021291 0.021291 - 4 H -0.003561 0.011731 -0.003561 0.005184 0.000228 -0.000058 - 5 H -0.041194 -0.004372 0.021291 0.000228 -0.027480 0.004133 - 6 H -0.041194 -0.004372 0.021291 -0.000058 0.004133 -0.027480 - 7 H -0.003561 0.011731 -0.003561 -0.000795 -0.000058 0.000228 - 8 H -0.040497 0.096790 -0.040497 -0.002053 0.004131 0.004131 - 9 H 0.021291 -0.004372 -0.041194 0.000228 -0.000292 -0.000119 - 10 H 0.021291 -0.004372 -0.041194 -0.000058 -0.000119 -0.000292 - 7 8 9 10 - 1 C -0.003561 -0.040497 0.021291 0.021291 - 2 C 0.011731 0.096790 -0.004372 -0.004372 - 3 C -0.003561 -0.040497 -0.041194 -0.041194 - 4 H -0.000795 -0.002053 0.000228 -0.000058 - 5 H -0.000058 0.004131 -0.000292 -0.000119 - 6 H 0.000228 0.004131 -0.000119 -0.000292 - 7 H 0.005184 -0.002053 -0.000058 0.000228 - 8 H -0.002053 -0.336021 0.004131 0.004131 - 9 H -0.000058 0.004131 -0.027480 0.004133 - 10 H 0.000228 0.004131 0.004133 -0.027480 - Mulliken charges and spin densities: - 1 2 - 1 C -0.588386 0.809670 - 2 C -0.307141 -0.151172 - 3 C -0.588386 0.809670 - 4 H 0.208041 0.007285 - 5 H 0.218874 -0.043732 - 6 H 0.218874 -0.043732 - 7 H 0.208041 0.007285 - 8 H 0.192334 -0.307809 - 9 H 0.218874 -0.043732 - 10 H 0.218874 -0.043732 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 C -0.150638 0.722206 - 2 C 0.108941 -0.136603 - 3 C 0.041696 0.414397 - Electronic spatial extent (au): = 196.0824 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= 0.0000 Y= 0.4345 Z= 0.0000 Tot= 0.4345 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -21.8837 YY= -23.1008 ZZ= -20.1512 - XY= -0.0000 XZ= 0.0000 YZ= -0.0000 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= -0.1718 YY= -1.3889 ZZ= 1.5607 - XY= -0.0000 XZ= 0.0000 YZ= -0.0000 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 0.0000 YYY= 3.9500 ZZZ= 0.0000 XYY= 0.0000 - XXY= -1.1923 XXZ= -0.0000 XZZ= 0.0000 YZZ= 0.6782 - YYZ= 0.0000 XYZ= 0.0000 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -160.7681 YYYY= -83.5970 ZZZZ= -42.1389 XXXY= -0.0000 - XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 - ZZZY= -0.0000 XXYY= -41.4267 XXZZ= -28.8251 YYZZ= -19.7759 - XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 - N-N= 7.731077951349D+01 E-N=-4.274221266965D+02 KE= 1.173496593640D+02 - Leave Link 601 at Sat Jun 26 11:19:04 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l9999.exe) - - Test job not archived. - 1\1\GINC-TECH-WN176\SP\UCCSD(T)-FC\6-31+(d')\C3H7(2)\ALONGD\26-Jun-202 - 1\0\\#P Geom=AllCheck Guess=TCheck SCRF=Check Test CCSD(T)/6-31+G(d')\ - \TS0\\0,2\C,0,0.5711942958,-0.6987971634,-0.1731178841\C,0,-0.82513705 - 82,-1.288140051,0.0478655089\C,0,-1.4555941933,-0.3539980187,-0.989343 - 5972\H,0,-0.9034859008,-2.3465909378,-0.2047074992\H,0,1.2989439906,-1 - .3016709724,-0.7105979939\H,0,0.9816662384,-0.0574417079,0.6028571548\ - H,0,-1.2088940984,-1.1489129723,1.0595948549\H,0,-0.1289353434,0.09675 - 51885,-1.0958661747\H,0,-1.7585651594,-0.7815246798,-1.9419143263\H,0, - -2.0758527684,0.4627063143,-0.6284630421\\Version=ES64L-G09RevD.01\Sta - te=2-A\HF=-117.5423109\MP2=-117.9351138\MP3=-117.9701661\MP4D=-117.981 - 1524\MP4DQ=-117.9741276\PUHF=-117.5514664\PMP2-0=-117.9419785\PMP3-0=- - 117.9745667\MP4SDQ=-117.9783172\CCSD=-117.9814129\CCSD(T)=-117.9949111 - \S2=0.811491\S2-1=0.780376\S2A=0.75115\RMSD=3.806e-09\PG=C01 [X(C3H7)] - \\@ - - - MOST BUREAUCRACIES FUNCTION LIKE A SEPTIC TANK. - THE LARGE CHUNKS RISE TO THE TOP. - Leave Link 9999 at Sat Jun 26 11:19:04 2021, MaxMem= 3355443200 cpu: 0.1 - Job cpu time: 0 days 0 hours 3 minutes 15.3 seconds. - File lengths (MBytes): RWF= 225 Int= 0 D2E= 0 Chk= 4 Scr= 1 - Normal termination of Gaussian 09 at Sat Jun 26 11:19:04 2021. - (Enter /Local/ce_dana/g09/l1.exe) - Link1: Proceeding to internal job step number 4. - ---------------------------------------------------------- - #P Geom=AllCheck Guess=TCheck SCRF=Check Test MP4SDQ/CBSB4 - ---------------------------------------------------------- - 1/5=1,6=100,7=10,8=5,11=1,29=7,38=1,40=1/1; - 2/12=2,40=1/2; - 3/5=13,11=9,14=-4,16=1,25=1,30=1,70=2,75=-5,116=-2/1,2,3; - 4/5=101/1; - 5/5=2,8=3,13=1,32=2,87=12/2,8; - 8/6=3,9=120000,10=1,87=12/1,4; - 9/5=4,87=12/13; - 6/7=2,8=2,9=2,10=2/1; - 99/5=1,9=1/99; - Leave Link 1 at Sat Jun 26 11:19:04 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l101.exe) - Structure from the checkpoint file: "check.chk" - --- - TS0 - --- - Charge = 0 Multiplicity = 2 - Redundant internal coordinates found in file. - C,0,0.5711942958,-0.6987971634,-0.1731178841 - C,0,-0.8251370582,-1.288140051,0.0478655089 - C,0,-1.4555941933,-0.3539980187,-0.9893435972 - H,0,-0.9034859008,-2.3465909378,-0.2047074992 - H,0,1.2989439906,-1.3016709724,-0.7105979939 - H,0,0.9816662384,-0.0574417079,0.6028571548 - H,0,-1.2088940984,-1.1489129723,1.0595948549 - H,0,-0.1289353434,0.0967551885,-1.0958661747 - H,0,-1.7585651594,-0.7815246798,-1.9419143263 - H,0,-2.0758527684,0.4627063143,-0.6284630421 - Recover connectivity data from disk. - NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 12 12 12 1 1 1 1 1 1 1 - AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 0 1 1 1 1 1 1 1 - AtZEff= -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Sat Jun 26 11:19:05 2021, MaxMem= 3355443200 cpu: 0.6 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.571194 -0.698797 -0.173118 - 2 6 0 -0.825137 -1.288140 0.047866 - 3 6 0 -1.455594 -0.353998 -0.989344 - 4 1 0 -0.903486 -2.346591 -0.204707 - 5 1 0 1.298944 -1.301671 -0.710598 - 6 1 0 0.981666 -0.057442 0.602857 - 7 1 0 -1.208894 -1.148913 1.059595 - 8 1 0 -0.128935 0.096755 -1.095866 - 9 1 0 -1.758565 -0.781525 -1.941914 - 10 1 0 -2.075853 0.462706 -0.628463 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.531633 0.000000 - 3 C 2.212009 1.531633 0.000000 - 4 H 2.211539 1.090986 2.211539 0.000000 - 5 H 1.087180 2.255476 2.926305 2.489675 0.000000 - 6 H 1.087180 2.255476 2.926310 3.073461 1.836828 - 7 H 2.211538 1.090986 2.211538 1.768097 3.073462 - 8 H 1.405187 1.926332 1.405187 2.713675 2.035403 - 9 H 2.926305 2.255476 1.087181 2.489675 3.336923 - 10 H 2.926310 2.255476 1.087181 3.073461 3.809072 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.489673 0.000000 - 8 H 2.035405 2.713671 0.000000 - 9 H 3.809072 3.073462 2.035403 0.000000 - 10 H 3.336934 2.489673 2.035405 1.836828 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 8.36D-13 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.106004 -0.331736 -0.000000 - 2 6 0 0.000000 0.727818 0.000001 - 3 6 0 -1.106004 -0.331736 -0.000000 - 4 1 0 0.000000 1.367121 0.884049 - 5 1 0 1.668461 -0.480455 0.918415 - 6 1 0 1.668467 -0.480448 -0.918413 - 7 1 0 0.000000 1.367121 -0.884048 - 8 1 0 -0.000000 -1.198514 -0.000005 - 9 1 0 -1.668461 -0.480455 0.918415 - 10 1 0 -1.668467 -0.480448 -0.918413 - --------------------------------------------------------------------- - Rotational constants (GHZ): 25.1237778 11.0936334 9.0699699 - Leave Link 202 at Sat Jun 26 11:19:05 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: CBSB4 (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 92 symmetry adapted cartesian basis functions of A symmetry. - There are 92 symmetry adapted basis functions of A symmetry. - 92 basis functions, 145 primitive gaussians, 92 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 77.3107795135 Hartrees. - IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:19:05 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 92 RedAO= T EigKep= 1.94D-04 NBF= 92 - NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 - Leave Link 302 at Sat Jun 26 11:19:05 2021, MaxMem= 3355443200 cpu: 1.0 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:19:06 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.8115 S= 0.5303 - Leave Link 401 at Sat Jun 26 11:19:06 2021, MaxMem= 3355443200 cpu: 0.2 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=19205269. - IVT= 32954 IEndB= 32954 NGot= 3355443200 MDV= 3337104685 - LenX= 3337104685 LenY= 3337095780 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -117.542310890140 - DIIS: error= 1.54D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -117.542310890140 IErMin= 1 ErrMin= 1.54D-02 - ErrMax= 1.54D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-02 BMatP= 6.52D-02 - IDIUse=3 WtCom= 8.46D-01 WtEn= 1.54D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.395 Goal= None Shift= 0.000 - Gap= 0.507 Goal= None Shift= 0.000 - GapD= 0.395 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. - Damping current iteration by 5.00D-01 - RMSDP=4.47D-03 MaxDP=7.98D-02 OVMax= 1.59D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -117.547787540172 Delta-E= -0.005476650032 Rises=F Damp=T - DIIS: error= 8.75D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -117.547787540172 IErMin= 2 ErrMin= 8.75D-03 - ErrMax= 8.75D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-02 BMatP= 6.52D-02 - IDIUse=3 WtCom= 9.12D-01 WtEn= 8.75D-02 - Coeff-Com: -0.126D+01 0.226D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.115D+01 0.215D+01 - Gap= 0.395 Goal= None Shift= 0.000 - Gap= 0.504 Goal= None Shift= 0.000 - RMSDP=2.70D-03 MaxDP=4.89D-02 DE=-5.48D-03 OVMax= 3.20D-03 - - Cycle 3 Pass 1 IDiag 1: - E= -117.554082112106 Delta-E= -0.006294571934 Rises=F Damp=F - DIIS: error= 2.32D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -117.554082112106 IErMin= 3 ErrMin= 2.32D-04 - ErrMax= 2.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-05 BMatP= 2.03D-02 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.32D-03 - Coeff-Com: 0.256D+00-0.476D+00 0.122D+01 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.256D+00-0.474D+00 0.122D+01 - Gap= 0.396 Goal= None Shift= 0.000 - Gap= 0.504 Goal= None Shift= 0.000 - RMSDP=6.59D-05 MaxDP=2.16D-03 DE=-6.29D-03 OVMax= 1.20D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -117.554088144386 Delta-E= -0.000006032280 Rises=F Damp=F - DIIS: error= 8.94D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -117.554088144386 IErMin= 4 ErrMin= 8.94D-05 - ErrMax= 8.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-06 BMatP= 1.31D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.823D-01-0.150D+00 0.114D+00 0.953D+00 - Coeff: 0.823D-01-0.150D+00 0.114D+00 0.953D+00 - Gap= 0.396 Goal= None Shift= 0.000 - Gap= 0.504 Goal= None Shift= 0.000 - RMSDP=2.30D-05 MaxDP=5.87D-04 DE=-6.03D-06 OVMax= 5.41D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -117.554089179700 Delta-E= -0.000001035314 Rises=F Damp=F - DIIS: error= 4.77D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -117.554089179700 IErMin= 5 ErrMin= 4.77D-05 - ErrMax= 4.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-07 BMatP= 1.61D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.706D-01 0.131D+00-0.300D+00-0.238D+00 0.148D+01 - Coeff: -0.706D-01 0.131D+00-0.300D+00-0.238D+00 0.148D+01 - Gap= 0.396 Goal= None Shift= 0.000 - Gap= 0.504 Goal= None Shift= 0.000 - RMSDP=1.72D-05 MaxDP=5.81D-04 DE=-1.04D-06 OVMax= 5.51D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -117.554089716593 Delta-E= -0.000000536893 Rises=F Damp=F - DIIS: error= 1.85D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -117.554089716593 IErMin= 6 ErrMin= 1.85D-05 - ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.94D-08 BMatP= 4.73D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.504D-02-0.977D-02 0.553D-01-0.800D-01-0.402D+00 0.143D+01 - Coeff: 0.504D-02-0.977D-02 0.553D-01-0.800D-01-0.402D+00 0.143D+01 - Gap= 0.396 Goal= None Shift= 0.000 - Gap= 0.504 Goal= None Shift= 0.000 - RMSDP=6.88D-06 MaxDP=2.17D-04 DE=-5.37D-07 OVMax= 2.25D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -117.554089819290 Delta-E= -0.000000102697 Rises=F Damp=F - DIIS: error= 9.96D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -117.554089819290 IErMin= 7 ErrMin= 9.96D-06 - ErrMax= 9.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-08 BMatP= 7.94D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.168D-01-0.309D-01 0.604D-01 0.822D-01-0.279D+00-0.292D+00 - Coeff-Com: 0.144D+01 - Coeff: 0.168D-01-0.309D-01 0.604D-01 0.822D-01-0.279D+00-0.292D+00 - Coeff: 0.144D+01 - Gap= 0.396 Goal= None Shift= 0.000 - Gap= 0.504 Goal= None Shift= 0.000 - RMSDP=3.06D-06 MaxDP=8.49D-05 DE=-1.03D-07 OVMax= 1.04D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -117.554089839454 Delta-E= -0.000000020164 Rises=F Damp=F - DIIS: error= 3.78D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -117.554089839454 IErMin= 8 ErrMin= 3.78D-06 - ErrMax= 3.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-09 BMatP= 1.63D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.256D-02 0.478D-02-0.144D-01 0.357D-02 0.914D-01-0.183D+00 - Coeff-Com: -0.158D+00 0.126D+01 - Coeff: -0.256D-02 0.478D-02-0.144D-01 0.357D-02 0.914D-01-0.183D+00 - Coeff: -0.158D+00 0.126D+01 - Gap= 0.396 Goal= None Shift= 0.000 - Gap= 0.504 Goal= None Shift= 0.000 - RMSDP=8.82D-07 MaxDP=1.63D-05 DE=-2.02D-08 OVMax= 2.44D-05 - - Cycle 9 Pass 1 IDiag 1: - E= -117.554089841616 Delta-E= -0.000000002162 Rises=F Damp=F - DIIS: error= 1.59D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -117.554089841616 IErMin= 9 ErrMin= 1.59D-06 - ErrMax= 1.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-10 BMatP= 2.22D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.328D-02 0.604D-02-0.117D-01-0.162D-01 0.527D-01 0.597D-01 - Coeff-Com: -0.266D+00-0.437D-01 0.122D+01 - Coeff: -0.328D-02 0.604D-02-0.117D-01-0.162D-01 0.527D-01 0.597D-01 - Coeff: -0.266D+00-0.437D-01 0.122D+01 - Gap= 0.396 Goal= None Shift= 0.000 - Gap= 0.504 Goal= None Shift= 0.000 - RMSDP=3.81D-07 MaxDP=5.67D-06 DE=-2.16D-09 OVMax= 9.84D-06 - - Cycle 10 Pass 1 IDiag 1: - E= -117.554089841997 Delta-E= -0.000000000381 Rises=F Damp=F - DIIS: error= 5.57D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -117.554089841997 IErMin=10 ErrMin= 5.57D-07 - ErrMax= 5.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.42D-11 BMatP= 4.03D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.244D-02-0.449D-02 0.954D-02 0.930D-02-0.475D-01-0.348D-02 - Coeff-Com: 0.183D+00-0.193D+00-0.713D+00 0.176D+01 - Coeff: 0.244D-02-0.449D-02 0.954D-02 0.930D-02-0.475D-01-0.348D-02 - Coeff: 0.183D+00-0.193D+00-0.713D+00 0.176D+01 - Gap= 0.396 Goal= None Shift= 0.000 - Gap= 0.504 Goal= None Shift= 0.000 - RMSDP=1.84D-07 MaxDP=2.67D-06 DE=-3.81D-10 OVMax= 6.36D-06 - - Cycle 11 Pass 1 IDiag 1: - E= -117.554089842085 Delta-E= -0.000000000088 Rises=F Damp=F - DIIS: error= 1.85D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -117.554089842085 IErMin=11 ErrMin= 1.85D-07 - ErrMax= 1.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-12 BMatP= 7.42D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.820D-03 0.151D-02-0.329D-02-0.303D-02 0.177D-01-0.549D-02 - Coeff-Com: -0.596D-01 0.103D+00 0.208D+00-0.891D+00 0.163D+01 - Coeff: -0.820D-03 0.151D-02-0.329D-02-0.303D-02 0.177D-01-0.549D-02 - Coeff: -0.596D-01 0.103D+00 0.208D+00-0.891D+00 0.163D+01 - Gap= 0.396 Goal= None Shift= 0.000 - Gap= 0.504 Goal= None Shift= 0.000 - RMSDP=7.66D-08 MaxDP=1.29D-06 DE=-8.78D-11 OVMax= 1.72D-06 - - Cycle 12 Pass 1 IDiag 1: - E= -117.554089842093 Delta-E= -0.000000000008 Rises=F Damp=F - DIIS: error= 4.66D-08 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -117.554089842093 IErMin=12 ErrMin= 4.66D-08 - ErrMax= 4.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-13 BMatP= 6.55D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.235D-03-0.434D-03 0.942D-03 0.951D-03-0.553D-02 0.302D-02 - Coeff-Com: 0.162D-01-0.355D-01-0.568D-01 0.318D+00-0.778D+00 0.154D+01 - Coeff: 0.235D-03-0.434D-03 0.942D-03 0.951D-03-0.553D-02 0.302D-02 - Coeff: 0.162D-01-0.355D-01-0.568D-01 0.318D+00-0.778D+00 0.154D+01 - Gap= 0.396 Goal= None Shift= 0.000 - Gap= 0.504 Goal= None Shift= 0.000 - RMSDP=1.51D-08 MaxDP=2.25D-07 DE=-8.38D-12 OVMax= 3.33D-07 - - Cycle 13 Pass 1 IDiag 1: - E= -117.554089842093 Delta-E= -0.000000000000 Rises=F Damp=F - DIIS: error= 2.09D-08 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -117.554089842093 IErMin=13 ErrMin= 2.09D-08 - ErrMax= 2.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-14 BMatP= 3.69D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.533D-04 0.985D-04-0.212D-03-0.254D-03 0.146D-02-0.147D-02 - Coeff-Com: -0.279D-02 0.101D-01 0.954D-02-0.903D-01 0.281D+00-0.840D+00 - Coeff-Com: 0.163D+01 - Coeff: -0.533D-04 0.985D-04-0.212D-03-0.254D-03 0.146D-02-0.147D-02 - Coeff: -0.279D-02 0.101D-01 0.954D-02-0.903D-01 0.281D+00-0.840D+00 - Coeff: 0.163D+01 - Gap= 0.396 Goal= None Shift= 0.000 - Gap= 0.504 Goal= None Shift= 0.000 - RMSDP=6.23D-09 MaxDP=1.23D-07 DE=-2.84D-13 OVMax= 1.15D-07 - - SCF Done: E(UHF) = -117.554089842 A.U. after 13 cycles - NFock= 13 Conv=0.62D-08 -V/T= 2.0017 - = 0.0000 = 0.0000 = 0.5000 = 0.8091 S= 0.5291 - = 0.00000000000 - KE= 1.173491926446D+02 PE=-4.274623824740D+02 EE= 1.152483204738D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.8091, after 0.7511 - Leave Link 502 at Sat Jun 26 11:19:07 2021, MaxMem= 3355443200 cpu: 3.7 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:19:07 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l801.exe) - Windowed orbitals will be sorted by symmetry type. - ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 - ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - Largest valence mixing into a core orbital is 1.81D-04 - Largest core mixing into a valence orbital is 3.23D-05 - Largest valence mixing into a core orbital is 2.03D-04 - Largest core mixing into a valence orbital is 3.85D-05 - Range of M.O.s used for correlation: 4 92 - NBasis= 92 NAE= 13 NBE= 12 NFC= 3 NFV= 0 - NROrb= 89 NOA= 10 NOB= 9 NVA= 79 NVB= 80 - - **** Warning!!: The largest alpha MO coefficient is 0.38039630D+02 - - - **** Warning!!: The largest beta MO coefficient is 0.39322225D+02 - - Leave Link 801 at Sat Jun 26 11:19:07 2021, MaxMem= 3355443200 cpu: 0.8 - (Enter /Local/ce_dana/g09/l804.exe) - Open-shell transformation, MDV= 3355443200 ITran=3 ISComp=1. - Semi-Direct transformation. - ModeAB= 2 MOrb= 10 LenV= 3354981587 - LASXX= 799330 LTotXX= 799330 LenRXX= 799330 - LTotAB= 824625 MaxLAS= 3807420 LenRXY= 3807420 - NonZer= 3914220 LenScr= 6603264 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 11210014 - MaxDsk= -1 SrtSym= F ITran= 3 - DoSDTr: NPSUse= 10 - JobTyp=1 Pass 1: I= 1 to 10. - (rs|ai) integrals will be sorted in core. - Complete sort for first half transformation. - First half transformation complete. - Begin second half transformation for I= 10. - Begin second half transformation for I= 10. - Complete sort for second half transformation. - Second half transformation complete. - ModeAB= 2 MOrb= 9 LenV= 3354981587 - LASXX= 658746 LTotXX= 658746 LenRXX= 3426678 - LTotAB= 142200 MaxLAS= 3426678 LenRXY= 142200 - NonZer= 3522798 LenScr= 6037504 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 9606382 - MaxDsk= -1 SrtSym= F ITran= 3 - DoSDTr: NPSUse= 10 - JobTyp=2 Pass 1: I= 1 to 9. - (rs|ai) integrals will be sorted in core. - Complete sort for first half transformation. - First half transformation complete. - Complete sort for second half transformation. - Second half transformation complete. - SymMOI: orbitals are not symmetric. - Spin components of T(2) and E(2): - alpha-alpha T2 = 0.2052150227D-01 E2= -0.5676037427D-01 - alpha-beta T2 = 0.1155246155D+00 E2= -0.3387677712D+00 - beta-beta T2 = 0.1586940778D-01 E2= -0.4276003059D-01 - ANorm= 0.1073273276D+01 - E2 = -0.4382881761D+00 EUMP2 = -0.11799237801818D+03 - (S**2,0)= 0.80913D+00 (S**2,1)= 0.77896D+00 - E(PUHF)= -0.11756297390D+03 E(PMP2)= -0.11799901951D+03 - Leave Link 804 at Sat Jun 26 11:19:09 2021, MaxMem= 3355443200 cpu: 20.0 - (Enter /Local/ce_dana/g09/l913.exe) - CIDS: MDV= 3355443200. - Frozen-core window: NFC= 3 NFV= 0. - IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 - Using original routines for 1st iteration, S=T. - Using DD4UQ or CC4UQ for 2nd and later iterations. - Keep R2 and R3 ints in memory in canonical form, NReq=19126960. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - UMP4 with singles,doubles and quadruples - ======================================== - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - E(PMP3)= -0.11803597236D+03 - MP4(R+Q)= 0.89324928D-02 - E3= -0.39406193D-01 EUMP3= -0.11803178421D+03 - E4(DQ)= -0.26757915D-02 UMP4(DQ)= -0.11803446000D+03 - E4(SDQ)= -0.62935746D-02 UMP4(SDQ)= -0.11803807779D+03 - VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: - E(VAR1)= -0.11796878550D+03 E(CISD,4)= -0.11798042750D+03 - Largest amplitude= 2.49D-02 - - S**2, projected HF & approx projected MPn energies after annihilation of - unwanted spin states (see manual for definitions): - - spins (S**2,0) (S**2,1) PUHF PMP2 PMP3 PMP4 - annihilated - s+1 0.74936 0.75012 -117.562974 -117.999020 -118.035972 - s+1,s+2 0.75000 0.75000 -117.562879 -117.998937 -118.035901 - s+1 to s+3 0.75000 0.75000 -117.562880 -117.998937 -118.035901 - s+1 to s+4 0.75000 0.75000 -117.562880 -117.998937 -118.035901 - s+1 to s+5 0.75000 0.75000 -117.562880 - s+1 to s+6 0.75000 0.75000 -117.562880 - - Discarding MO integrals. - Leave Link 913 at Sat Jun 26 11:19:15 2021, MaxMem= 3355443200 cpu: 9.9 - (Enter /Local/ce_dana/g09/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -11.23783 -11.23781 -11.22851 -1.08809 -0.90452 - Alpha occ. eigenvalues -- -0.81350 -0.64028 -0.63756 -0.56002 -0.49042 - Alpha occ. eigenvalues -- -0.49002 -0.46357 -0.30514 - Alpha virt. eigenvalues -- 0.09040 0.09375 0.09540 0.11788 0.14204 - Alpha virt. eigenvalues -- 0.14544 0.14708 0.15036 0.16529 0.18245 - Alpha virt. eigenvalues -- 0.20270 0.23313 0.29531 0.30586 0.39703 - Alpha virt. eigenvalues -- 0.42584 0.43134 0.44325 0.44951 0.45652 - Alpha virt. eigenvalues -- 0.49951 0.79845 0.80170 0.81951 0.85083 - Alpha virt. eigenvalues -- 0.88864 0.93453 0.93743 0.93998 0.95975 - Alpha virt. eigenvalues -- 1.01820 1.07650 1.11287 1.11451 1.18245 - Alpha virt. eigenvalues -- 1.20336 1.21163 1.26676 1.27014 1.27649 - Alpha virt. eigenvalues -- 1.36994 1.47576 1.48779 1.64819 1.66242 - Alpha virt. eigenvalues -- 1.72249 1.86232 1.90476 1.92009 1.92119 - Alpha virt. eigenvalues -- 1.96733 2.04037 2.04290 2.05452 2.09014 - Alpha virt. eigenvalues -- 2.12034 2.14175 2.21820 2.22799 2.25833 - Alpha virt. eigenvalues -- 2.33041 2.44449 2.45168 2.50941 2.51310 - Alpha virt. eigenvalues -- 2.57901 2.60808 2.67985 2.78582 2.79077 - Alpha virt. eigenvalues -- 2.94812 2.95507 2.97542 3.09341 3.09519 - Alpha virt. eigenvalues -- 3.29316 3.67940 3.74102 4.13232 - Beta occ. eigenvalues -- -11.23143 -11.21816 -11.21813 -1.05165 -0.84699 - Beta occ. eigenvalues -- -0.78950 -0.63245 -0.59421 -0.54773 -0.48634 - Beta occ. eigenvalues -- -0.47794 -0.42477 - Beta virt. eigenvalues -- 0.07906 0.09261 0.09682 0.11872 0.12270 - Beta virt. eigenvalues -- 0.14411 0.14523 0.15025 0.16694 0.17352 - Beta virt. eigenvalues -- 0.20617 0.21789 0.24139 0.31197 0.31509 - Beta virt. eigenvalues -- 0.40963 0.43708 0.43887 0.44696 0.46265 - Beta virt. eigenvalues -- 0.46554 0.51009 0.80302 0.81972 0.82086 - Beta virt. eigenvalues -- 0.89957 0.93670 0.94222 0.94323 0.95425 - Beta virt. eigenvalues -- 0.98655 1.03842 1.07729 1.12471 1.12783 - Beta virt. eigenvalues -- 1.20202 1.21902 1.22344 1.26877 1.29619 - Beta virt. eigenvalues -- 1.30302 1.37789 1.48484 1.48819 1.65842 - Beta virt. eigenvalues -- 1.67731 1.73285 1.88401 1.90231 1.91834 - Beta virt. eigenvalues -- 1.92351 1.97195 2.04853 2.05332 2.05791 - Beta virt. eigenvalues -- 2.09728 2.12618 2.14155 2.21892 2.24891 - Beta virt. eigenvalues -- 2.28459 2.35004 2.45440 2.45800 2.51270 - Beta virt. eigenvalues -- 2.51826 2.59161 2.61563 2.68344 2.79534 - Beta virt. eigenvalues -- 2.80325 2.95131 2.95868 2.98516 3.10123 - Beta virt. eigenvalues -- 3.10256 3.29812 3.69345 3.76353 4.13682 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 C 5.489935 0.315312 -0.481924 0.000318 0.366749 0.366749 - 2 C 0.315312 4.955610 0.315312 0.353585 -0.023434 -0.023434 - 3 C -0.481924 0.315312 5.489935 0.000318 0.034690 0.034691 - 4 H 0.000318 0.353585 0.000318 0.561617 -0.004298 0.001780 - 5 H 0.366749 -0.023434 0.034690 -0.004298 0.533017 -0.016157 - 6 H 0.366749 -0.023434 0.034691 0.001780 -0.016157 0.533017 - 7 H 0.000318 0.353586 0.000318 -0.016435 0.001780 -0.004298 - 8 H 0.223985 -0.161260 0.223985 0.005823 -0.008516 -0.008516 - 9 H 0.034690 -0.023434 0.366749 -0.004298 -0.000432 -0.000139 - 10 H 0.034691 -0.023434 0.366749 0.001780 -0.000139 -0.000432 - 7 8 9 10 - 1 C 0.000318 0.223985 0.034690 0.034691 - 2 C 0.353586 -0.161260 -0.023434 -0.023434 - 3 C 0.000318 0.223985 0.366749 0.366749 - 4 H -0.016435 0.005823 -0.004298 0.001780 - 5 H 0.001780 -0.008516 -0.000432 -0.000139 - 6 H -0.004298 -0.008516 -0.000139 -0.000432 - 7 H 0.561617 0.005823 0.001780 -0.004298 - 8 H 0.005823 0.662225 -0.008516 -0.008516 - 9 H 0.001780 -0.008516 0.533017 -0.016157 - 10 H -0.004298 -0.008516 -0.016157 0.533017 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 C 1.332905 -0.013381 -0.494268 -0.004869 -0.023465 -0.023465 - 2 C -0.013381 -0.202974 -0.013381 0.013848 -0.009912 -0.009912 - 3 C -0.494268 -0.013381 1.332905 -0.004869 0.018468 0.018468 - 4 H -0.004869 0.013848 -0.004869 0.004713 0.000297 -0.000047 - 5 H -0.023465 -0.009912 0.018468 0.000297 -0.030298 0.003097 - 6 H -0.023465 -0.009912 0.018468 -0.000047 0.003097 -0.030298 - 7 H -0.004869 0.013848 -0.004869 -0.000849 -0.000047 0.000297 - 8 H -0.013824 0.081831 -0.013824 -0.002035 0.003646 0.003646 - 9 H 0.018468 -0.009912 -0.023465 0.000297 -0.000242 -0.000112 - 10 H 0.018468 -0.009912 -0.023465 -0.000047 -0.000112 -0.000242 - 7 8 9 10 - 1 C -0.004869 -0.013824 0.018468 0.018468 - 2 C 0.013848 0.081831 -0.009912 -0.009912 - 3 C -0.004869 -0.013824 -0.023465 -0.023465 - 4 H -0.000849 -0.002035 0.000297 -0.000047 - 5 H -0.000047 0.003646 -0.000242 -0.000112 - 6 H 0.000297 0.003646 -0.000112 -0.000242 - 7 H 0.004713 -0.002035 -0.000047 0.000297 - 8 H -0.002035 -0.346835 0.003646 0.003646 - 9 H -0.000047 0.003646 -0.030298 0.003097 - 10 H 0.000297 0.003646 0.003097 -0.030298 - Mulliken charges and spin densities: - 1 2 - 1 C -0.350823 0.791698 - 2 C -0.038410 -0.159859 - 3 C -0.350823 0.791697 - 4 H 0.099809 0.006439 - 5 H 0.116739 -0.038569 - 6 H 0.116739 -0.038569 - 7 H 0.099809 0.006439 - 8 H 0.073481 -0.282139 - 9 H 0.116739 -0.038569 - 10 H 0.116739 -0.038569 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 C -0.117345 0.714560 - 2 C 0.161208 -0.146981 - 3 C -0.043863 0.432421 - Electronic spatial extent (au): = 196.0154 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= 0.0000 Y= 0.4288 Z= 0.0000 Tot= 0.4288 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -21.8734 YY= -23.0344 ZZ= -20.1377 - XY= -0.0000 XZ= 0.0000 YZ= -0.0000 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= -0.1916 YY= -1.3526 ZZ= 1.5441 - XY= -0.0000 XZ= 0.0000 YZ= -0.0000 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 0.0000 YYY= 3.8713 ZZZ= 0.0000 XYY= 0.0000 - XXY= -1.1637 XXZ= -0.0000 XZZ= 0.0000 YZZ= 0.6481 - YYZ= 0.0000 XYZ= 0.0000 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -161.6290 YYYY= -83.7400 ZZZZ= -42.3185 XXXY= -0.0000 - XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 - ZZZY= -0.0000 XXYY= -41.3879 XXZZ= -29.0439 YYZZ= -19.8356 - XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 - N-N= 7.731077951349D+01 E-N=-4.274623823988D+02 KE= 1.173491926446D+02 - Leave Link 601 at Sat Jun 26 11:19:15 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l9999.exe) - - Test job not archived. - 1\1\GINC-TECH-WN176\SP\UMP4SDQ-FC\CBSB4\C3H7(2)\ALONGD\26-Jun-2021\0\\ - #P Geom=AllCheck Guess=TCheck SCRF=Check Test MP4SDQ/CBSB4\\TS0\\0,2\C - ,0,0.5711942958,-0.6987971634,-0.1731178841\C,0,-0.8251370582,-1.28814 - 0051,0.0478655089\C,0,-1.4555941933,-0.3539980187,-0.9893435972\H,0,-0 - .9034859008,-2.3465909378,-0.2047074992\H,0,1.2989439906,-1.3016709724 - ,-0.7105979939\H,0,0.9816662384,-0.0574417079,0.6028571548\H,0,-1.2088 - 940984,-1.1489129723,1.0595948549\H,0,-0.1289353434,0.0967551885,-1.09 - 58661747\H,0,-1.7585651594,-0.7815246798,-1.9419143263\H,0,-2.07585276 - 84,0.4627063143,-0.6284630421\\Version=ES64L-G09RevD.01\State=2-A\HF=- - 117.5540898\MP2=-117.992378\MP3=-118.0317842\MP4D=-118.0433925\MP4DQ=- - 118.03446\MP4SDQ=-118.0380778\PUHF=-117.5629739\PMP2-0=-117.9990195\PM - P3-0=-118.0359724\S2=0.809133\S2-1=0.778957\S2A=0.751072\RMSD=6.229e-0 - 9\PG=C01 [X(C3H7)]\\@ - - - IT IS WELL TO REMEMBER THAT MAN IS A PART OF NATURE AND THAT HIS WORKS, - WHATEVER THEY MAY BE, ARE NO MORE "UNNATURAL" THAN - THE FLIGHT OF AN EAGLE OR THE PASSAGE OF A TORNADO. - - -- CHARLES MCCARRY IN "THE GREAT SOUTHWEST" - Leave Link 9999 at Sat Jun 26 11:19:15 2021, MaxMem= 3355443200 cpu: 0.0 - Job cpu time: 0 days 0 hours 0 minutes 36.9 seconds. - File lengths (MBytes): RWF= 225 Int= 0 D2E= 0 Chk= 4 Scr= 1 - Normal termination of Gaussian 09 at Sat Jun 26 11:19:15 2021. - (Enter /Local/ce_dana/g09/l1.exe) - Link1: Proceeding to internal job step number 5. - ---------------------------------------------------------------------- - #P Geom=AllCheck Guess=TCheck SCRF=Check Test MP2/CBSB3 CBSExtrap=(NMi - n=10,MinPop) - ---------------------------------------------------------------------- - 1/5=1,6=100,7=10,8=5,11=1,29=7,38=1,40=1/1; - 2/12=2,40=1/2; - 3/5=12,11=9,14=-4,16=1,25=1,30=1,70=2,75=-5,116=-2/1,2,3; - 4/5=101/1; - 5/5=2,8=3,13=1,32=2,87=12/2,8; - 8/10=1,87=12/1; - 9/16=-3,75=2,81=10,83=4,87=12/6,4; - 6/7=2,8=2,9=2,10=2/1; - 99/5=1,9=1/99; - Leave Link 1 at Sat Jun 26 11:19:15 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l101.exe) - Structure from the checkpoint file: "check.chk" - --- - TS0 - --- - Charge = 0 Multiplicity = 2 - Redundant internal coordinates found in file. - C,0,0.5711942958,-0.6987971634,-0.1731178841 - C,0,-0.8251370582,-1.288140051,0.0478655089 - C,0,-1.4555941933,-0.3539980187,-0.9893435972 - H,0,-0.9034859008,-2.3465909378,-0.2047074992 - H,0,1.2989439906,-1.3016709724,-0.7105979939 - H,0,0.9816662384,-0.0574417079,0.6028571548 - H,0,-1.2088940984,-1.1489129723,1.0595948549 - H,0,-0.1289353434,0.0967551885,-1.0958661747 - H,0,-1.7585651594,-0.7815246798,-1.9419143263 - H,0,-2.0758527684,0.4627063143,-0.6284630421 - Recover connectivity data from disk. - NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 12 12 12 1 1 1 1 1 1 1 - AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 0 1 1 1 1 1 1 1 - AtZEff= -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Sat Jun 26 11:19:15 2021, MaxMem= 3355443200 cpu: 0.6 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.571194 -0.698797 -0.173118 - 2 6 0 -0.825137 -1.288140 0.047866 - 3 6 0 -1.455594 -0.353998 -0.989344 - 4 1 0 -0.903486 -2.346591 -0.204707 - 5 1 0 1.298944 -1.301671 -0.710598 - 6 1 0 0.981666 -0.057442 0.602857 - 7 1 0 -1.208894 -1.148913 1.059595 - 8 1 0 -0.128935 0.096755 -1.095866 - 9 1 0 -1.758565 -0.781525 -1.941914 - 10 1 0 -2.075853 0.462706 -0.628463 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.531633 0.000000 - 3 C 2.212009 1.531633 0.000000 - 4 H 2.211539 1.090986 2.211539 0.000000 - 5 H 1.087180 2.255476 2.926305 2.489675 0.000000 - 6 H 1.087180 2.255476 2.926310 3.073461 1.836828 - 7 H 2.211538 1.090986 2.211538 1.768097 3.073462 - 8 H 1.405187 1.926332 1.405187 2.713675 2.035403 - 9 H 2.926305 2.255476 1.087181 2.489675 3.336923 - 10 H 2.926310 2.255476 1.087181 3.073461 3.809072 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.489673 0.000000 - 8 H 2.035405 2.713671 0.000000 - 9 H 3.809072 3.073462 2.035403 0.000000 - 10 H 3.336934 2.489673 2.035405 1.836828 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.01D-13 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.106004 -0.331736 -0.000000 - 2 6 0 0.000000 0.727818 0.000001 - 3 6 0 -1.106004 -0.331736 -0.000000 - 4 1 0 0.000000 1.367121 0.884049 - 5 1 0 1.668461 -0.480455 0.918415 - 6 1 0 1.668467 -0.480448 -0.918413 - 7 1 0 0.000000 1.367121 -0.884048 - 8 1 0 -0.000000 -1.198514 -0.000005 - 9 1 0 -1.668461 -0.480455 0.918415 - 10 1 0 -1.668467 -0.480448 -0.918413 - --------------------------------------------------------------------- - Rotational constants (GHZ): 25.1237778 11.0936334 9.0699699 - Leave Link 202 at Sat Jun 26 11:19:16 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: CBSB3 (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 187 symmetry adapted cartesian basis functions of A symmetry. - There are 172 symmetry adapted basis functions of A symmetry. - 172 basis functions, 240 primitive gaussians, 187 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 77.3107795135 Hartrees. - IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:19:16 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 172 RedAO= T EigKep= 5.79D-05 NBF= 172 - NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 - Leave Link 302 at Sat Jun 26 11:19:16 2021, MaxMem= 3355443200 cpu: 1.4 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:19:16 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.8093 S= 0.5292 - Leave Link 401 at Sat Jun 26 11:19:16 2021, MaxMem= 3355443200 cpu: 0.4 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=224806103. - IVT= 114099 IEndB= 114099 NGot= 3355443200 MDV= 3133959340 - LenX= 3133959340 LenY= 3133923930 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -117.577298490503 - DIIS: error= 1.86D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -117.577298490503 IErMin= 1 ErrMin= 1.86D-02 - ErrMax= 1.86D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.25D-02 BMatP= 7.25D-02 - IDIUse=3 WtCom= 8.14D-01 WtEn= 1.86D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.536 Goal= None Shift= 0.000 - Gap= 0.672 Goal= None Shift= 0.000 - GapD= 0.536 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. - RMSDP=3.65D-03 MaxDP=2.08D-01 OVMax= 1.25D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -117.583077888800 Delta-E= -0.005779398297 Rises=F Damp=F - DIIS: error= 9.18D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -117.583077888800 IErMin= 2 ErrMin= 9.18D-04 - ErrMax= 9.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-04 BMatP= 7.25D-02 - IDIUse=3 WtCom= 9.91D-01 WtEn= 9.18D-03 - Coeff-Com: -0.587D-01 0.106D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.582D-01 0.106D+01 - Gap= 0.351 Goal= None Shift= 0.000 - Gap= 0.471 Goal= None Shift= 0.000 - RMSDP=4.21D-04 MaxDP=1.34D-02 DE=-5.78D-03 OVMax= 3.05D-03 - - Cycle 3 Pass 1 IDiag 1: - E= -117.583163847675 Delta-E= -0.000085958875 Rises=F Damp=F - DIIS: error= 3.14D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -117.583163847675 IErMin= 3 ErrMin= 3.14D-04 - ErrMax= 3.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-05 BMatP= 4.16D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.14D-03 - Coeff-Com: -0.172D-02-0.219D-01 0.102D+01 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.172D-02-0.218D-01 0.102D+01 - Gap= 0.352 Goal= None Shift= 0.000 - Gap= 0.473 Goal= None Shift= 0.000 - RMSDP=4.62D-05 MaxDP=1.57D-03 DE=-8.60D-05 OVMax= 1.10D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -117.583169028614 Delta-E= -0.000005180939 Rises=F Damp=F - DIIS: error= 9.83D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -117.583169028614 IErMin= 4 ErrMin= 9.83D-05 - ErrMax= 9.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-06 BMatP= 1.47D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.379D-02-0.788D-01 0.212D+00 0.863D+00 - Coeff: 0.379D-02-0.788D-01 0.212D+00 0.863D+00 - Gap= 0.351 Goal= None Shift= 0.000 - Gap= 0.472 Goal= None Shift= 0.000 - RMSDP=1.81D-05 MaxDP=7.52D-04 DE=-5.18D-06 OVMax= 5.18D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -117.583170098881 Delta-E= -0.000001070267 Rises=F Damp=F - DIIS: error= 3.59D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -117.583170098881 IErMin= 5 ErrMin= 3.59D-05 - ErrMax= 3.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-07 BMatP= 2.68D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.118D-02 0.289D-01-0.164D+00-0.307D+00 0.144D+01 - Coeff: -0.118D-02 0.289D-01-0.164D+00-0.307D+00 0.144D+01 - Gap= 0.351 Goal= None Shift= 0.000 - Gap= 0.472 Goal= None Shift= 0.000 - RMSDP=1.17D-05 MaxDP=5.46D-04 DE=-1.07D-06 OVMax= 3.49D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -117.583170310373 Delta-E= -0.000000211492 Rises=F Damp=F - DIIS: error= 8.78D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -117.583170310373 IErMin= 6 ErrMin= 8.78D-06 - ErrMax= 8.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-08 BMatP= 2.41D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.467D-04 0.217D-03 0.147D-01 0.605D-03-0.266D+00 0.125D+01 - Coeff: -0.467D-04 0.217D-03 0.147D-01 0.605D-03-0.266D+00 0.125D+01 - Gap= 0.351 Goal= None Shift= 0.000 - Gap= 0.472 Goal= None Shift= 0.000 - RMSDP=2.18D-06 MaxDP=9.15D-05 DE=-2.11D-07 OVMax= 8.84D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -117.583170329372 Delta-E= -0.000000018999 Rises=F Damp=F - DIIS: error= 3.62D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -117.583170329372 IErMin= 7 ErrMin= 3.62D-06 - ErrMax= 3.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-09 BMatP= 2.24D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.204D-03-0.504D-02 0.301D-01 0.548D-01-0.281D+00 0.120D+00 - Coeff-Com: 0.108D+01 - Coeff: 0.204D-03-0.504D-02 0.301D-01 0.548D-01-0.281D+00 0.120D+00 - Coeff: 0.108D+01 - Gap= 0.351 Goal= None Shift= 0.000 - Gap= 0.472 Goal= None Shift= 0.000 - RMSDP=5.23D-07 MaxDP=1.42D-05 DE=-1.90D-08 OVMax= 2.88D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -117.583170333287 Delta-E= -0.000000003915 Rises=F Damp=F - DIIS: error= 1.77D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -117.583170333287 IErMin= 8 ErrMin= 1.77D-06 - ErrMax= 1.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-09 BMatP= 5.03D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.137D-03 0.358D-02-0.249D-01-0.395D-01 0.256D+00-0.319D+00 - Coeff-Com: -0.788D+00 0.191D+01 - Coeff: -0.137D-03 0.358D-02-0.249D-01-0.395D-01 0.256D+00-0.319D+00 - Coeff: -0.788D+00 0.191D+01 - Gap= 0.351 Goal= None Shift= 0.000 - Gap= 0.472 Goal= None Shift= 0.000 - RMSDP=3.83D-07 MaxDP=1.18D-05 DE=-3.92D-09 OVMax= 2.00D-05 - - Cycle 9 Pass 1 IDiag 1: - E= -117.583170334723 Delta-E= -0.000000001436 Rises=F Damp=F - DIIS: error= 8.07D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -117.583170334723 IErMin= 9 ErrMin= 8.07D-07 - ErrMax= 8.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-10 BMatP= 1.17D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.280D-04-0.783D-03 0.621D-02 0.911D-02-0.685D-01 0.124D+00 - Coeff-Com: 0.187D+00-0.938D+00 0.168D+01 - Coeff: 0.280D-04-0.783D-03 0.621D-02 0.911D-02-0.685D-01 0.124D+00 - Coeff: 0.187D+00-0.938D+00 0.168D+01 - Gap= 0.351 Goal= None Shift= 0.000 - Gap= 0.472 Goal= None Shift= 0.000 - RMSDP=1.38D-07 MaxDP=4.23D-06 DE=-1.44D-09 OVMax= 8.58D-06 - - Cycle 10 Pass 1 IDiag 1: - E= -117.583170334945 Delta-E= -0.000000000222 Rises=F Damp=F - DIIS: error= 2.80D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -117.583170334945 IErMin=10 ErrMin= 2.80D-07 - ErrMax= 2.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-11 BMatP= 1.58D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.573D-05-0.135D-03 0.770D-03 0.126D-02-0.705D-02-0.594D-04 - Coeff-Com: 0.286D-01 0.459D-01-0.454D+00 0.138D+01 - Coeff: 0.573D-05-0.135D-03 0.770D-03 0.126D-02-0.705D-02-0.594D-04 - Coeff: 0.286D-01 0.459D-01-0.454D+00 0.138D+01 - Gap= 0.351 Goal= None Shift= 0.000 - Gap= 0.472 Goal= None Shift= 0.000 - RMSDP=8.11D-08 MaxDP=3.42D-06 DE=-2.22D-10 OVMax= 2.60D-06 - - Cycle 11 Pass 1 IDiag 1: - E= -117.583170334959 Delta-E= -0.000000000014 Rises=F Damp=F - DIIS: error= 8.99D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -117.583170334959 IErMin=11 ErrMin= 8.99D-08 - ErrMax= 8.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-12 BMatP= 1.17D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.456D-05 0.118D-03-0.811D-03-0.123D-02 0.852D-02-0.109D-01 - Coeff-Com: -0.269D-01 0.649D-01 0.278D-01-0.552D+00 0.149D+01 - Coeff: -0.456D-05 0.118D-03-0.811D-03-0.123D-02 0.852D-02-0.109D-01 - Coeff: -0.269D-01 0.649D-01 0.278D-01-0.552D+00 0.149D+01 - Gap= 0.351 Goal= None Shift= 0.000 - Gap= 0.472 Goal= None Shift= 0.000 - RMSDP=2.04D-08 MaxDP=8.38D-07 DE=-1.41D-11 OVMax= 8.02D-07 - - Cycle 12 Pass 1 IDiag 1: - E= -117.583170334961 Delta-E= -0.000000000002 Rises=F Damp=F - DIIS: error= 2.37D-08 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -117.583170334961 IErMin=12 ErrMin= 2.37D-08 - ErrMax= 2.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-13 BMatP= 1.17D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.530D-06-0.151D-04 0.124D-03 0.189D-03-0.147D-02 0.294D-02 - Coeff-Com: 0.397D-02-0.238D-01 0.512D-01-0.359D-01-0.320D+00 0.132D+01 - Coeff: 0.530D-06-0.151D-04 0.124D-03 0.189D-03-0.147D-02 0.294D-02 - Coeff: 0.397D-02-0.238D-01 0.512D-01-0.359D-01-0.320D+00 0.132D+01 - Gap= 0.351 Goal= None Shift= 0.000 - Gap= 0.472 Goal= None Shift= 0.000 - RMSDP=3.78D-09 MaxDP=1.85D-07 DE=-1.73D-12 OVMax= 2.10D-07 - - SCF Done: E(UHF) = -117.583170335 A.U. after 12 cycles - NFock= 12 Conv=0.38D-08 -V/T= 2.0008 - = 0.0000 = 0.0000 = 0.5000 = 0.8099 S= 0.5295 - = 0.00000000000 - KE= 1.174919989929D+02 PE=-4.277021469509D+02 EE= 1.153161981096D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.8099, after 0.7511 - Leave Link 502 at Sat Jun 26 11:19:23 2021, MaxMem= 3355443200 cpu: 20.5 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:19:23 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l801.exe) - ExpMin= 3.60D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 - ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - Largest valence mixing into a core orbital is 1.28D-04 - Largest core mixing into a valence orbital is 3.07D-05 - Largest valence mixing into a core orbital is 1.48D-04 - Largest core mixing into a valence orbital is 3.87D-05 - Range of M.O.s used for correlation: 4 172 - NBasis= 172 NAE= 13 NBE= 12 NFC= 3 NFV= 0 - NROrb= 169 NOA= 10 NOB= 9 NVA= 159 NVB= 160 - - **** Warning!!: The largest alpha MO coefficient is 0.37390657D+02 - - - **** Warning!!: The largest beta MO coefficient is 0.41861781D+02 - - Leave Link 801 at Sat Jun 26 11:19:23 2021, MaxMem= 3355443200 cpu: 1.0 - (Enter /Local/ce_dana/g09/l906.exe) - FulOut=F Deriv=F AODrv=F NAtomX= 10 - MMem= 0 MDisk= 10 MDiskD= 10 - W3Min= 598400 MinDsk= 603330 NBas6D= 187 - NBas2D= 17917 NTT= 17578 LW2= 2000000 - MDV= 3355207082 MDiskM= 89657 NBas2p= 17899 - Disk-based method using OVN memory for 10 occupieds at a time. - Permanent disk used for amplitudes and integrals= 6625530 words. - Estimated scratch disk usage= 95787200 words. - IMap= 1 2 3 4 5 6 7 8 9 10 - Actual scratch disk usage= 71897490 words. - JobTyp=2 Pass 1: I= 1 to 10 NPSUse= 10 ParTrn=T ParDer=T DoDerP=F. - (rs|ai) integrals will be sorted in core. - IMap= 1 2 3 4 5 6 7 8 9 - Actual scratch disk usage= 72363200 words. - JobTyp=3 Pass 1: I= 1 to 9 NPSUse= 10 ParTrn=T ParDer=T DoDerP=F. - (rs|ai) integrals will be sorted in core. - Spin components of T(2) and E(2): - alpha-alpha T2 = 0.2279822653D-01 E2= -0.6518379685D-01 - alpha-beta T2 = 0.1266343452D+00 E2= -0.3958125005D+00 - beta-beta T2 = 0.1739851715D-01 E2= -0.4825862379D-01 - The integrals were generated 2 times. - (S**2,0)= 0.80995D+00 (S**2,1)= 0.77925D+00 - E(PUHF)= -0.11759232590D+03 E(PMP2)= -0.11809926302D+03 - ANorm= 0.1080199560D+01 - E2 = -0.5092549212D+00 EUMP2 = -0.11809242525613D+03 - Leave Link 906 at Sat Jun 26 11:19:30 2021, MaxMem= 3355443200 cpu: 34.2 - (Enter /Local/ce_dana/g09/l904.exe) - - Complete Basis Set (CBS) Extrapolation: - M. R. Nyden and G. A. Petersson, JCP 75, 1843 (1981) - G. A. Petersson and M. A. Al-Laham, JCP 94, 6081 (1991) - G. A. Petersson, T. Tensfeldt, and J. A. Montgomery, JCP 94, 6091 (1991) - J. A. Montgomery, J. W. Ochterski, and G. A. Petersson, JCP 101, 5900 (1994) - - Available Memory in CBS = 3355443200 - Minimum Number of PNO for Extrapolation = 10 - Absolute Overlaps: IRadAn = 5 - LocTrn: ILocal=3 LocCor=F DoCore=F. - LocMO: Using population method - Initial Trace= 0.90000000D+01 Initial TraceA= 0.24652797D+01 - RMSG= 0.11258762D-08 - LocMO: Using population method - Initial Trace= 0.90000000D+01 Initial TraceA= 0.25270644D+01 - RMSG= 0.20331404D-08 - = 0.0000 = 0.0000 = 0.5000 = 0.8099 S= 0.5295 S2Cor= 0.0641 - There are a total of 227564 grid points. - ElSum from orbitals= 24.9999978083 - E2(CBS)= -0.559884 CBS-Int= 0.017848 OIii= 4.606445 - Leave Link 904 at Sat Jun 26 11:19:36 2021, MaxMem= 3355443200 cpu: 19.4 - (Enter /Local/ce_dana/g09/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -11.23201 -11.23199 -11.22257 -1.08661 -0.90353 - Alpha occ. eigenvalues -- -0.81275 -0.63992 -0.63709 -0.55990 -0.49059 - Alpha occ. eigenvalues -- -0.49025 -0.46387 -0.30558 - Alpha virt. eigenvalues -- 0.04572 0.05841 0.06113 0.06286 0.08478 - Alpha virt. eigenvalues -- 0.09468 0.10112 0.13501 0.14319 0.16062 - Alpha virt. eigenvalues -- 0.16719 0.18095 0.18782 0.19201 0.20181 - Alpha virt. eigenvalues -- 0.21275 0.21295 0.22143 0.23156 0.26887 - Alpha virt. eigenvalues -- 0.28411 0.34624 0.34890 0.34931 0.37432 - Alpha virt. eigenvalues -- 0.39068 0.40356 0.46277 0.53466 0.53564 - Alpha virt. eigenvalues -- 0.60245 0.60394 0.63695 0.65112 0.65204 - Alpha virt. eigenvalues -- 0.72202 0.72274 0.72711 0.74793 0.76634 - Alpha virt. eigenvalues -- 0.77097 0.77965 0.78551 0.79338 0.81933 - Alpha virt. eigenvalues -- 0.84810 0.89406 0.93154 0.97039 0.97789 - Alpha virt. eigenvalues -- 1.07634 1.08124 1.13015 1.15870 1.16545 - Alpha virt. eigenvalues -- 1.16941 1.20648 1.28657 1.33039 1.37014 - Alpha virt. eigenvalues -- 1.39445 1.40405 1.40688 1.42773 1.49313 - Alpha virt. eigenvalues -- 1.50228 1.51498 1.53398 1.56819 1.58891 - Alpha virt. eigenvalues -- 1.62653 1.63076 1.64352 1.64454 1.68514 - Alpha virt. eigenvalues -- 1.70247 1.72056 1.73411 1.78655 1.81898 - Alpha virt. eigenvalues -- 1.82078 1.83683 1.83736 2.65531 2.69494 - Alpha virt. eigenvalues -- 2.89926 2.91818 2.94409 2.95839 2.97992 - Alpha virt. eigenvalues -- 2.98454 3.07753 3.09474 3.20671 3.23296 - Alpha virt. eigenvalues -- 3.25000 3.25590 3.27827 3.33957 3.40553 - Alpha virt. eigenvalues -- 3.41690 3.41845 3.45132 3.46468 3.50029 - Alpha virt. eigenvalues -- 3.53313 3.59573 3.62105 3.64631 3.66334 - Alpha virt. eigenvalues -- 3.69525 3.71191 3.72003 3.75975 3.80310 - Alpha virt. eigenvalues -- 3.81973 3.84514 3.89672 4.04363 4.08596 - Alpha virt. eigenvalues -- 4.12806 4.18285 4.18888 4.19125 4.22903 - Alpha virt. eigenvalues -- 4.27994 4.37538 4.41577 4.43851 4.44645 - Alpha virt. eigenvalues -- 4.45666 4.47039 4.48564 4.53116 4.60586 - Alpha virt. eigenvalues -- 4.64310 4.66886 4.67675 4.77782 4.77821 - Alpha virt. eigenvalues -- 4.85423 4.86437 4.87319 4.94991 5.04621 - Alpha virt. eigenvalues -- 5.16787 5.21426 5.28239 5.34213 5.37814 - Alpha virt. eigenvalues -- 5.62080 5.90241 6.00575 6.01898 6.07991 - Alpha virt. eigenvalues -- 6.10595 25.28386 25.34745 25.51592 - Beta occ. eigenvalues -- -11.22545 -11.21220 -11.21217 -1.05056 -0.84632 - Beta occ. eigenvalues -- -0.78885 -0.63259 -0.59442 -0.54828 -0.48675 - Beta occ. eigenvalues -- -0.47839 -0.42508 - Beta virt. eigenvalues -- 0.04708 0.05729 0.05880 0.06165 0.08532 - Beta virt. eigenvalues -- 0.09472 0.10244 0.11023 0.13680 0.16267 - Beta virt. eigenvalues -- 0.16626 0.17055 0.18725 0.19275 0.20549 - Beta virt. eigenvalues -- 0.20588 0.21343 0.21446 0.22364 0.24308 - Beta virt. eigenvalues -- 0.27341 0.30475 0.35125 0.35416 0.35528 - Beta virt. eigenvalues -- 0.37516 0.39803 0.41401 0.47012 0.53602 - Beta virt. eigenvalues -- 0.53844 0.60378 0.61388 0.63996 0.65229 - Beta virt. eigenvalues -- 0.69831 0.72382 0.74092 0.74978 0.76194 - Beta virt. eigenvalues -- 0.78328 0.78881 0.79230 0.79471 0.82422 - Beta virt. eigenvalues -- 0.82653 0.85481 0.92062 0.95060 0.97447 - Beta virt. eigenvalues -- 0.97775 1.07911 1.08068 1.14082 1.16336 - Beta virt. eigenvalues -- 1.17468 1.17705 1.21087 1.28505 1.34924 - Beta virt. eigenvalues -- 1.36919 1.40220 1.40787 1.41230 1.43912 - Beta virt. eigenvalues -- 1.49772 1.52100 1.53055 1.53979 1.57058 - Beta virt. eigenvalues -- 1.60100 1.62983 1.63995 1.65180 1.65190 - Beta virt. eigenvalues -- 1.69163 1.70995 1.73656 1.74777 1.79454 - Beta virt. eigenvalues -- 1.82605 1.82698 1.83803 1.83856 2.66032 - Beta virt. eigenvalues -- 2.70756 2.90715 2.92046 2.95358 2.98064 - Beta virt. eigenvalues -- 2.98257 2.98806 3.08076 3.10943 3.21674 - Beta virt. eigenvalues -- 3.23819 3.26472 3.26643 3.29771 3.35910 - Beta virt. eigenvalues -- 3.42288 3.42398 3.44047 3.45507 3.47237 - Beta virt. eigenvalues -- 3.53233 3.54911 3.60067 3.63940 3.66283 - Beta virt. eigenvalues -- 3.67931 3.72092 3.72168 3.73769 3.76740 - Beta virt. eigenvalues -- 3.83116 3.84215 3.85972 3.91991 4.04607 - Beta virt. eigenvalues -- 4.09153 4.13883 4.19159 4.19347 4.21423 - Beta virt. eigenvalues -- 4.22909 4.28217 4.38364 4.41127 4.44130 - Beta virt. eigenvalues -- 4.44886 4.46748 4.47828 4.48380 4.53536 - Beta virt. eigenvalues -- 4.60965 4.64601 4.67716 4.68177 4.77723 - Beta virt. eigenvalues -- 4.78358 4.85587 4.87052 4.87752 4.95343 - Beta virt. eigenvalues -- 5.05331 5.16806 5.21666 5.28503 5.34442 - Beta virt. eigenvalues -- 5.38600 5.62549 5.90661 6.01110 6.02316 - Beta virt. eigenvalues -- 6.08236 6.10650 25.29491 25.36163 25.51726 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 C 5.280481 0.280681 -0.364650 -0.034806 0.408215 0.408215 - 2 C 0.280681 4.745631 0.280681 0.439711 -0.038803 -0.038803 - 3 C -0.364650 0.280681 5.280481 -0.034806 0.032427 0.032427 - 4 H -0.034806 0.439711 -0.034806 0.623129 -0.006547 0.003258 - 5 H 0.408215 -0.038803 0.032427 -0.006547 0.584136 -0.025840 - 6 H 0.408215 -0.038803 0.032427 0.003258 -0.025840 0.584136 - 7 H -0.034806 0.439711 -0.034806 -0.037335 0.003258 -0.006547 - 8 H 0.168260 -0.054990 0.168260 0.008748 -0.014374 -0.014374 - 9 H 0.032427 -0.038803 0.408215 -0.006547 -0.002691 -0.001410 - 10 H 0.032427 -0.038803 0.408215 0.003258 -0.001410 -0.002691 - 7 8 9 10 - 1 C -0.034806 0.168260 0.032427 0.032427 - 2 C 0.439711 -0.054990 -0.038803 -0.038803 - 3 C -0.034806 0.168260 0.408215 0.408215 - 4 H -0.037335 0.008748 -0.006547 0.003258 - 5 H 0.003258 -0.014374 -0.002691 -0.001410 - 6 H -0.006547 -0.014374 -0.001410 -0.002691 - 7 H 0.623129 0.008748 0.003258 -0.006547 - 8 H 0.008748 0.759750 -0.014374 -0.014374 - 9 H 0.003258 -0.014374 0.584136 -0.025840 - 10 H -0.006547 -0.014374 -0.025840 0.584136 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 C 1.167524 -0.023486 -0.426259 0.000512 -0.036204 -0.036204 - 2 C -0.023486 -0.088180 -0.023486 0.003954 -0.003403 -0.003403 - 3 C -0.426259 -0.023486 1.167524 0.000512 0.025750 0.025750 - 4 H 0.000512 0.003954 0.000512 0.004271 0.000163 0.000118 - 5 H -0.036204 -0.003403 0.025750 0.000163 -0.022267 0.006195 - 6 H -0.036204 -0.003403 0.025750 0.000118 0.006195 -0.022267 - 7 H 0.000512 0.003954 0.000512 -0.001156 0.000118 0.000163 - 8 H 0.037319 0.039420 0.037319 -0.004338 0.005905 0.005905 - 9 H 0.025750 -0.003403 -0.036204 0.000163 -0.000672 -0.001462 - 10 H 0.025750 -0.003403 -0.036204 0.000118 -0.001462 -0.000672 - 7 8 9 10 - 1 C 0.000512 0.037319 0.025750 0.025750 - 2 C 0.003954 0.039420 -0.003403 -0.003403 - 3 C 0.000512 0.037319 -0.036204 -0.036204 - 4 H -0.001156 -0.004338 0.000163 0.000118 - 5 H 0.000118 0.005905 -0.000672 -0.001462 - 6 H 0.000163 0.005905 -0.001462 -0.000672 - 7 H 0.004271 -0.004338 0.000118 0.000163 - 8 H -0.004338 -0.403122 0.005905 0.005905 - 9 H 0.000118 0.005905 -0.022267 0.006195 - 10 H 0.000163 0.005905 0.006195 -0.022267 - Mulliken charges and spin densities: - 1 2 - 1 C -0.176444 0.735215 - 2 C 0.023786 -0.101436 - 3 C -0.176444 0.735214 - 4 H 0.041935 0.004316 - 5 H 0.061628 -0.025876 - 6 H 0.061628 -0.025876 - 7 H 0.041935 0.004316 - 8 H -0.001280 -0.274120 - 9 H 0.061628 -0.025876 - 10 H 0.061628 -0.025876 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 C -0.053188 0.683462 - 2 C 0.107656 -0.092804 - 3 C -0.054468 0.409342 - Electronic spatial extent (au): = 195.8404 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= 0.0000 Y= 0.4206 Z= 0.0000 Tot= 0.4206 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -21.7991 YY= -22.9176 ZZ= -20.0936 - XY= -0.0000 XZ= 0.0000 YZ= -0.0000 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= -0.1956 YY= -1.3142 ZZ= 1.5098 - XY= -0.0000 XZ= 0.0000 YZ= -0.0000 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 0.0000 YYY= 3.7556 ZZZ= 0.0000 XYY= 0.0000 - XXY= -1.0867 XXZ= -0.0000 XZZ= 0.0000 YZZ= 0.6156 - YYZ= 0.0000 XYZ= 0.0000 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -160.5138 YYYY= -83.1049 ZZZZ= -42.2795 XXXY= -0.0000 - XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 - ZZZY= -0.0000 XXYY= -40.9993 XXZZ= -28.9346 YYZZ= -19.7423 - XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 - N-N= 7.731077951349D+01 E-N=-4.277021468436D+02 KE= 1.174919989929D+02 - Leave Link 601 at Sat Jun 26 11:19:36 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l9999.exe) - - Test job not archived. - 1\1\GINC-TECH-WN176\SP\UMP2-FC\CBSB3\C3H7(2)\ALONGD\26-Jun-2021\0\\#P - Geom=AllCheck Guess=TCheck SCRF=Check Test MP2/CBSB3 CBSExtrap=(NMin=1 - 0,MinPop)\\TS0\\0,2\C,0,0.5711942958,-0.6987971634,-0.1731178841\C,0,- - 0.8251370582,-1.288140051,0.0478655089\C,0,-1.4555941933,-0.3539980187 - ,-0.9893435972\H,0,-0.9034859008,-2.3465909378,-0.2047074992\H,0,1.298 - 9439906,-1.3016709724,-0.7105979939\H,0,0.9816662384,-0.0574417079,0.6 - 028571548\H,0,-1.2088940984,-1.1489129723,1.0595948549\H,0,-0.12893534 - 34,0.0967551885,-1.0958661747\H,0,-1.7585651594,-0.7815246798,-1.94191 - 43263\H,0,-2.0758527684,0.4627063143,-0.6284630421\\Version=ES64L-G09R - evD.01\State=2-A\HF=-117.5831703\MP2=-118.0924253\E2(CBS)=-0.5598836\C - BS-Int=-0.5420353\OIii=4.6064448\PUHF=-117.5923259\PMP2-0=-118.099263\ - S2=0.809948\S2-1=0.779255\S2A=0.751129\RMSD=3.777e-09\PG=C01 [X(C3H7)] - \\@ - - - COLLEGE PROFESSOR: SOMEONE WHO TALKS IN OTHER PEOPLE'S SLEEP. - Diagonal vibrational polarizability: - 0.0000000 0.0000000 0.0000000 - 1 imaginary frequencies ignored. - - Complete Basis Set (CBS) Extrapolation: - M. R. Nyden and G. A. Petersson, JCP 75, 1843 (1981) - G. A. Petersson and M. A. Al-Laham, JCP 94, 6081 (1991) - G. A. Petersson, T. Tensfeldt, and J. A. Montgomery, JCP 94, 6091 (1991) - J. A. Montgomery, J. W. Ochterski, and G. A. Petersson, JCP 101, 5900 (1994) - - Temperature= 298.150000 Pressure= 1.000000 - E(ZPE)= 0.082819 E(Thermal)= 0.086990 - E(SCF)= -117.583170 DE(MP2)= -0.509255 - DE(CBS)= -0.050629 DE(MP34)= -0.045700 - DE(CCSD)= -0.016594 DE(Int)= 0.017848 - DE(Empirical)= -0.027243 - CBS-QB3 (0 K)= -118.131924 CBS-QB3 Energy= -118.127752 - CBS-QB3 Enthalpy= -118.126808 CBS-QB3 Free Energy= -118.157810 - - Test job not archived. - 1\1\GINC-TECH-WN176\Mixed\CBS-QB3\CBS-QB3\C3H7(2)\ALONGD\26-Jun-2021\0 - \\#P opt=(ts, calcfc, noeigentest, maxcycles=100, tight, maxstep=5) gu - ess=read cbs-qb3 scf=(tight, direct) integral=(grid=ultrafine, Acc2E=1 - 2) IOp(2/9=2000) scf=xqc\\TS0\\0,2\C,0,0.5711942958,-0.6987971634,-0.1 - 731178841\C,0,-0.8251370582,-1.288140051,0.0478655089\C,0,-1.455594193 - 3,-0.3539980187,-0.9893435972\H,0,-0.9034859008,-2.3465909378,-0.20470 - 74992\H,0,1.2989439906,-1.3016709724,-0.7105979939\H,0,0.9816662384,-0 - .0574417079,0.6028571548\H,0,-1.2088940984,-1.1489129723,1.0595948549\ - H,0,-0.1289353434,0.0967551885,-1.0958661747\H,0,-1.7585651594,-0.7815 - 246798,-1.9419143263\H,0,-2.0758527684,0.4627063143,-0.6284630421\\Ver - sion=ES64L-G09RevD.01\State=2-A\HF/CbsB3=-117.5831703\E2(CBS)/CbsB3=-0 - .5598836\CBS-Int/CbsB3=0.0178483\OIii/CbsB3=4.6064448\MP2/CbsB4=-117.9 - 92378\MP4(SDQ)/CbsB4=-118.0380778\MP4(SDQ)/6-31+G(d')=-117.9783172\QCI - SD(T)/6-31+G(d')=-117.9949111\CBSQB3=-118.1319236\FreqCoord=1.07940078 - 76,-1.3205352613,-0.3271453896,-1.5592830621,-2.4342319171,0.090452703 - 1,-2.7506743859,-0.6689593069,-1.86958845,-1.7073409174,-4.4344142183, - -0.3868411109,2.4546484041,-2.4598016529,-1.342835599,1.8550803444,-0. - 1085490965,1.1392349198,-2.2844787697,-2.1711308682,2.0023440875,-0.24 - 3652488,0.1828408081,-2.0708869484,-3.323206538,-1.4768676109,-3.66968 - 62503,-3.9227932245,0.874388214,-1.1876230342\PG=C01 [X(C3H7)]\NImag=1 - \\0.49472150,0.03172848,0.33136417,-0.05606515,0.26440878,0.33837691,- - 0.16730396,-0.03541219,0.01324535,0.37785039,-0.05319347,-0.08318341,- - 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255,-0.01353600,0.01755942,0.00738185,0.04943818,-0.08035637,-0.082116 - 76,-0.00246637,0.00209653,-0.00185752,-0.00000100,-0.00010604,0.000222 - 94,-0.00029493,-0.00034101,0.00046642,0.00117257,-0.00035823,0.0019320 - 6,0.00221370,-0.00321971,-0.00201144,0.01631042,-0.01607856,-0.0053143 - 2,-0.05437748,0.07924413,0.08225932\\-0.00000043,-0.00000079,0.0000006 - 5,0.00000018,0.00000028,-0.00000025,-0.00000039,-0.00000081,0.00000068 - ,0.00000003,-0.00000023,-0.00000018,0.00000022,-0.00000012,-0.00000080 - ,-0.00000002,0.00000080,0.00000019,-0.00000006,0.00000019,0.00000022,0 - .00000001,0.00000002,0.,0.00000035,-0.00000015,-0.00000077,0.00000010, - 0.00000080,0.00000025\\\@ - Job cpu time: 0 days 0 hours 1 minutes 18.6 seconds. - File lengths (MBytes): RWF= 611 Int= 0 D2E= 0 Chk= 4 Scr= 1 - Normal termination of Gaussian 09 at Sat Jun 26 11:19:36 2021. diff --git a/arc/testing/composite/TS_C3_intraH_6.out b/arc/testing/composite/TS_C3_intraH_6.out deleted file mode 100644 index c7fd773f74..0000000000 --- a/arc/testing/composite/TS_C3_intraH_6.out +++ /dev/null @@ -1,6336 +0,0 @@ - Entering Gaussian System, Link 0=/Local/ce_dana/g09/g09 - Initial command: - /Local/ce_dana/g09/l1.exe "/storage/ce_dana/alongd/scratch/g09/Gau-10149.inp" -scrdir="/storage/ce_dana/alongd/scratch/g09/" - Entering Link 1 = /Local/ce_dana/g09/l1.exe PID= 10150. - - Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, - Gaussian, Inc. All Rights Reserved. - - This is part of the Gaussian(R) 09 program. It is based on - the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), - the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), - the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), - the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), - the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), - the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), - the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon - University), and the Gaussian 82(TM) system (copyright 1983, - Carnegie Mellon University). Gaussian is a federally registered - trademark of Gaussian, Inc. - - This software contains proprietary and confidential information, - including trade secrets, belonging to Gaussian, Inc. - - This software is provided under written license and may be - used, copied, transmitted, or stored only in accord with that - written license. - - The following legend is applicable only to US Government - contracts under FAR: - - RESTRICTED RIGHTS LEGEND - - Use, reproduction and disclosure by the US Government is - subject to restrictions as set forth in subparagraphs (a) - and (c) of the Commercial Computer Software - Restricted - Rights clause in FAR 52.227-19. - - Gaussian, Inc. - 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 - - - --------------------------------------------------------------- - Warning -- This program may not be used in any manner that - competes with the business of Gaussian, Inc. or will provide - assistance to any competitor of Gaussian, Inc. The licensee - of this program is prohibited from giving any competitor of - Gaussian, Inc. access to this program. By using this program, - the user acknowledges that Gaussian, Inc. is engaged in the - business of creating and licensing software in the field of - computational chemistry and represents and warrants to the - licensee that it is not a competitor of Gaussian, Inc. and that - it will not use this program in any manner prohibited above. - --------------------------------------------------------------- - - - Cite this work as: - Gaussian 09, Revision D.01, - M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, - M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, - G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, - A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, - M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, - Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., - J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, - K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, - K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, - M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, - V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, - O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, - R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, - P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, - O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, - and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. - - ****************************************** - Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 - 26-Jun-2021 - ****************************************** - %chk=check.chk - %mem=25600mb - %NProcShared=10 - Will use up to 10 processors via shared memory. - ---------------------------------------------------------------------- - #P opt=(ts, calcfc, noeigentest, maxcycles=100, tight, maxstep=5) gues - s=read cbs-qb3 scf=(tight, direct) integral=(grid=ultrafine, Acc2E=12) - IOp(2/9=2000) scf=xqc - ---------------------------------------------------------------------- - 1/5=1,6=100,7=10,8=5,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; - 2/9=2000,12=2,17=6,18=5,40=1/2; - 3/5=4,6=6,7=700,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,116=-2,140=1/1,2,3; - 4/5=1/1; - 5/5=2,8=3,13=1,32=2,38=6,87=12/2,8; - 8/6=4,10=90,11=11,87=12/1; - 11/6=1,8=1,9=11,15=111,16=1,87=12/1,2,10; - 10/6=1,13=1,87=12/2; - 6/7=2,8=2,9=2,10=2,28=1/1; - 7/10=1,18=20,25=1,87=12/1,2,3,16; - 1/5=1,6=100,7=10,8=5,10=4,11=1,14=-1,18=20,26=4/3(2); - 2/9=2000/2; - 99//99; - 2/9=2000/2; - 3/5=4,6=6,7=700,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; - 4/5=5,16=3,69=1/1; - 5/5=2,8=3,13=1,32=2,38=5,87=12/2,8; - 7/87=12/1,2,3,16; - 1/5=1,6=100,7=10,8=5,11=1,14=-1,18=20,26=4/3(-5); - 2/9=2000/2; - 6/7=2,8=2,9=2,10=2,19=2,28=1/1; - 99/9=1/99; - Leave Link 1 at Sat Jun 26 11:26:57 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l101.exe) - --- - TS0 - --- - Symbolic Z-matrix: - Charge = 0 Multiplicity = 2 - C 0.76532 0.3504 0.28924 - C 0.0394 0.04127 -0.77045 - C -1.447 -0.16336 -0.80498 - H 0.56669 -0.0808 -1.73037 - H 1.84092 0.51157 0.38932 - H 0.05036 0.512 1.57911 - H -0.38843 0.59975 2.3247 - H -1.68973 -1.17985 -1.15309 - H -1.8989 -0.01774 0.1855 - H -1.91857 0.53857 -1.51082 - - Add virtual bond connecting atoms H6 and C1 Dist= 2.80D+00. - NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 12 12 12 1 1 1 1 1 1 1 - AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 0 1 1 1 1 1 1 1 - AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Sat Jun 26 11:26:58 2021, MaxMem= 3355443200 cpu: 0.8 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Initialization pass. - ---------------------------- - ! Initial Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.3212 calculate D2E/DX2 analytically ! - ! R2 R(1,5) 1.0922 calculate D2E/DX2 analytically ! - ! R3 R(1,6) 1.4836 calculate D2E/DX2 analytically ! - ! R4 R(2,3) 1.5008 calculate D2E/DX2 analytically ! - ! R5 R(2,4) 1.102 calculate D2E/DX2 analytically ! - ! R6 R(3,8) 1.1015 calculate D2E/DX2 analytically ! - ! R7 R(3,9) 1.0984 calculate D2E/DX2 analytically ! - ! R8 R(3,10) 1.1015 calculate D2E/DX2 analytically ! - ! R9 R(6,7) 0.8696 calculate D2E/DX2 analytically ! - ! A1 A(2,1,5) 130.4763 calculate D2E/DX2 analytically ! - ! A2 A(2,1,6) 117.2613 calculate D2E/DX2 analytically ! - ! A3 A(5,1,6) 112.2621 calculate D2E/DX2 analytically ! - ! A4 A(1,2,3) 126.4797 calculate D2E/DX2 analytically ! - ! A5 A(1,2,4) 117.4966 calculate D2E/DX2 analytically ! - ! A6 A(3,2,4) 116.0237 calculate D2E/DX2 analytically ! - ! A7 A(2,3,8) 110.5694 calculate D2E/DX2 analytically ! - ! A8 A(2,3,9) 111.6319 calculate D2E/DX2 analytically ! - ! A9 A(2,3,10) 110.6011 calculate D2E/DX2 analytically ! - ! A10 A(8,3,9) 108.4605 calculate D2E/DX2 analytically ! - ! A11 A(8,3,10) 106.9306 calculate D2E/DX2 analytically ! - ! A12 A(9,3,10) 108.4953 calculate D2E/DX2 analytically ! - ! A13 L(1,6,7,9,-1) 178.4668 calculate D2E/DX2 analytically ! - ! A14 L(1,6,7,9,-2) 179.8497 calculate D2E/DX2 analytically ! - ! D1 D(5,1,2,3) 179.868 calculate D2E/DX2 analytically ! - ! D2 D(5,1,2,4) -0.152 calculate D2E/DX2 analytically ! - ! D3 D(6,1,2,3) 0.0864 calculate D2E/DX2 analytically ! - ! D4 D(6,1,2,4) -179.9336 calculate D2E/DX2 analytically ! - ! D5 D(1,2,3,8) -120.4571 calculate D2E/DX2 analytically ! - ! D6 D(1,2,3,9) 0.3839 calculate D2E/DX2 analytically ! - ! D7 D(1,2,3,10) 121.2908 calculate D2E/DX2 analytically ! - ! D8 D(4,2,3,8) 59.5627 calculate D2E/DX2 analytically ! - ! D9 D(4,2,3,9) -179.5963 calculate D2E/DX2 analytically ! - ! D10 D(4,2,3,10) -58.6894 calculate D2E/DX2 analytically ! - -------------------------------------------------------------------------------- - Trust Radius=5.00D-02 FncErr=1.00D-07 GrdErr=1.00D-06 - Number of steps in this run= 100 maximum allowed number of steps= 100. - Search for a saddle point of order 1. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:26:58 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.765324 0.350397 0.289239 - 2 6 0 0.039399 0.041270 -0.770451 - 3 6 0 -1.446997 -0.163362 -0.804981 - 4 1 0 0.566685 -0.080803 -1.730374 - 5 1 0 1.840915 0.511569 0.389322 - 6 1 0 0.050361 0.511999 1.579109 - 7 1 0 -0.388425 0.599752 2.324702 - 8 1 0 -1.689734 -1.179853 -1.153085 - 9 1 0 -1.898896 -0.017744 0.185500 - 10 1 0 -1.918566 0.538570 -1.510820 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.321162 0.000000 - 3 C 2.521037 1.500813 0.000000 - 4 H 2.074663 1.101991 2.217675 0.000000 - 5 H 1.092195 2.193562 3.562619 2.543163 0.000000 - 6 H 1.483594 2.396276 2.895182 3.401571 2.149809 - 7 H 2.352961 3.174099 3.390846 4.221259 2.953545 - 8 H 3.232534 2.151151 1.101522 2.575384 4.207780 - 9 H 2.691534 2.162016 1.098394 3.123082 3.782579 - 10 H 3.237111 2.151530 1.101497 2.570661 4.212477 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 0.869565 0.000000 - 8 H 3.654474 4.117694 0.000000 - 9 H 2.454053 2.690541 1.784953 0.000000 - 10 H 3.664020 4.129928 1.770118 1.785322 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.235524 -0.109120 -0.000776 - 2 6 0 -0.001521 -0.573005 0.000249 - 3 6 0 -1.260714 0.243617 -0.000163 - 4 1 0 -0.134690 -1.666919 0.001197 - 5 1 0 2.191075 -0.638087 0.001348 - 6 1 0 1.408760 1.364325 -0.000521 - 7 1 0 1.487146 2.230346 0.001822 - 8 1 0 -1.869501 0.016604 0.889329 - 9 1 0 -1.044891 1.320568 -0.008308 - 10 1 0 -1.877631 0.004208 -0.880726 - --------------------------------------------------------------------- - Rotational constants (GHZ): 28.2453829 8.9587016 7.1033400 - Leave Link 202 at Sat Jun 26 11:26:58 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 74.1696988338 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:26:58 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.16D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:26:58 2021, MaxMem= 3355443200 cpu: 1.9 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:26:58 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= -0.010284 0.058531 0.500771 0.863538 Ang= 181.18 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.2113 S= 0.7088 - Leave Link 401 at Sat Jun 26 11:26:58 2021, MaxMem= 3355443200 cpu: 0.6 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -116.613265801641 - DIIS: error= 6.87D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -116.613265801641 IErMin= 1 ErrMin= 6.87D-02 - ErrMax= 6.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D+00 BMatP= 2.20D+00 - IDIUse=3 WtCom= 3.13D-01 WtEn= 6.87D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 2.372 Goal= None Shift= 0.000 - Gap= 2.362 Goal= None Shift= 0.000 - GapD= 2.362 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. - RMSDP=1.77D-02 MaxDP=2.67D-01 OVMax= 7.46D-01 - - Cycle 2 Pass 1 IDiag 1: - E= -118.371950113370 Delta-E= -1.758684311729 Rises=F Damp=F - DIIS: error= 1.85D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.371950113370 IErMin= 2 ErrMin= 1.85D-02 - ErrMax= 1.85D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-01 BMatP= 2.20D+00 - IDIUse=3 WtCom= 8.15D-01 WtEn= 1.85D-01 - Coeff-Com: 0.150D-02 0.999D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.122D-02 0.999D+00 - Gap= 0.211 Goal= None Shift= 0.000 - Gap= 0.191 Goal= None Shift= 0.000 - RMSDP=4.55D-03 MaxDP=1.73D-01 DE=-1.76D+00 OVMax= 1.55D-01 - - Cycle 3 Pass 1 IDiag 1: - E= -118.386876476232 Delta-E= -0.014926362862 Rises=F Damp=F - DIIS: error= 2.82D-02 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.386876476232 IErMin= 2 ErrMin= 1.85D-02 - ErrMax= 2.82D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-01 BMatP= 1.28D-01 - IDIUse=3 WtCom= 7.18D-01 WtEn= 2.82D-01 - Coeff-Com: -0.295D-01 0.525D+00 0.504D+00 - Coeff-En: 0.000D+00 0.370D+00 0.630D+00 - Coeff: -0.212D-01 0.481D+00 0.540D+00 - Gap= 0.226 Goal= None Shift= 0.000 - Gap= 0.181 Goal= None Shift= 0.000 - RMSDP=2.30D-03 MaxDP=6.13D-02 DE=-1.49D-02 OVMax= 1.18D-01 - - Cycle 4 Pass 1 IDiag 1: - E= -118.419579439320 Delta-E= -0.032702963088 Rises=F Damp=F - DIIS: error= 1.50D-02 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.419579439320 IErMin= 4 ErrMin= 1.50D-02 - ErrMax= 1.50D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-02 BMatP= 1.28D-01 - IDIUse=3 WtCom= 8.50D-01 WtEn= 1.50D-01 - Coeff-Com: -0.156D-01 0.125D+00 0.299D+00 0.591D+00 - Coeff-En: 0.000D+00 0.000D+00 0.926D-01 0.907D+00 - Coeff: -0.133D-01 0.107D+00 0.268D+00 0.639D+00 - Gap= 0.233 Goal= None Shift= 0.000 - Gap= 0.170 Goal= None Shift= 0.000 - RMSDP=9.69D-04 MaxDP=2.66D-02 DE=-3.27D-02 OVMax= 6.88D-02 - - Cycle 5 Pass 1 IDiag 1: - E= -118.424813036331 Delta-E= -0.005233597011 Rises=F Damp=F - DIIS: error= 8.09D-03 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.424813036331 IErMin= 5 ErrMin= 8.09D-03 - ErrMax= 8.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.99D-03 BMatP= 2.36D-02 - IDIUse=3 WtCom= 9.19D-01 WtEn= 8.09D-02 - Coeff-Com: -0.478D-02-0.359D-01 0.494D-01 0.400D+00 0.591D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.181D+00 0.819D+00 - Coeff: -0.440D-02-0.330D-01 0.454D-01 0.382D+00 0.610D+00 - Gap= 0.224 Goal= None Shift= 0.000 - Gap= 0.180 Goal= None Shift= 0.000 - RMSDP=3.84D-04 MaxDP=9.06D-03 DE=-5.23D-03 OVMax= 3.41D-02 - - Cycle 6 Pass 1 IDiag 1: - E= -118.426749700557 Delta-E= -0.001936664225 Rises=F Damp=F - DIIS: error= 2.17D-03 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.426749700557 IErMin= 6 ErrMin= 2.17D-03 - ErrMax= 2.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-04 BMatP= 6.99D-03 - IDIUse=3 WtCom= 9.78D-01 WtEn= 2.17D-02 - Coeff-Com: 0.110D-02-0.406D-01-0.541D-01 0.413D-02 0.280D+00 0.809D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.108D-02-0.397D-01-0.530D-01 0.404D-02 0.274D+00 0.814D+00 - Gap= 0.226 Goal= None Shift= 0.000 - Gap= 0.177 Goal= None Shift= 0.000 - RMSDP=1.54D-04 MaxDP=3.52D-03 DE=-1.94D-03 OVMax= 1.30D-02 - - Cycle 7 Pass 1 IDiag 1: - E= -118.427021068177 Delta-E= -0.000271367620 Rises=F Damp=F - DIIS: error= 5.16D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -118.427021068177 IErMin= 7 ErrMin= 5.16D-04 - ErrMax= 5.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-05 BMatP= 6.63D-04 - IDIUse=3 WtCom= 9.95D-01 WtEn= 5.16D-03 - Coeff-Com: 0.784D-05 0.126D-02-0.594D-02-0.341D-01-0.415D-01 0.505D-01 - Coeff-Com: 0.103D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.100D+01 - Coeff: 0.780D-05 0.126D-02-0.591D-02-0.339D-01-0.413D-01 0.503D-01 - Coeff: 0.103D+01 - Gap= 0.226 Goal= None Shift= 0.000 - Gap= 0.177 Goal= None Shift= 0.000 - RMSDP=5.84D-05 MaxDP=1.33D-03 DE=-2.71D-04 OVMax= 5.24D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -118.427051105307 Delta-E= -0.000030037130 Rises=F Damp=F - DIIS: error= 2.83D-04 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -118.427051105307 IErMin= 8 ErrMin= 2.83D-04 - ErrMax= 2.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.90D-06 BMatP= 2.62D-05 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.83D-03 - Coeff-Com: -0.217D-03 0.591D-02 0.683D-02-0.729D-02-0.506D-01-0.106D+00 - Coeff-Com: 0.230D+00 0.921D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.216D-03 0.589D-02 0.681D-02-0.727D-02-0.505D-01-0.105D+00 - Coeff: 0.230D+00 0.921D+00 - Gap= 0.226 Goal= None Shift= 0.000 - Gap= 0.177 Goal= None Shift= 0.000 - RMSDP=3.09D-05 MaxDP=7.30D-04 DE=-3.00D-05 OVMax= 3.01D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -118.427059898726 Delta-E= -0.000008793419 Rises=F Damp=F - DIIS: error= 1.60D-04 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -118.427059898726 IErMin= 9 ErrMin= 1.60D-04 - ErrMax= 1.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-06 BMatP= 6.90D-06 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03 - Coeff-Com: -0.735D-04 0.169D-02 0.366D-02 0.591D-02-0.652D-02-0.465D-01 - Coeff-Com: -0.179D+00 0.267D+00 0.953D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.734D-04 0.169D-02 0.366D-02 0.590D-02-0.651D-02-0.464D-01 - Coeff: -0.179D+00 0.267D+00 0.953D+00 - Gap= 0.225 Goal= None Shift= 0.000 - Gap= 0.177 Goal= None Shift= 0.000 - RMSDP=2.03D-05 MaxDP=5.13D-04 DE=-8.79D-06 OVMax= 2.09D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -118.427063053203 Delta-E= -0.000003154478 Rises=F Damp=F - DIIS: error= 7.89D-05 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -118.427063053203 IErMin=10 ErrMin= 7.89D-05 - ErrMax= 7.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-07 BMatP= 2.20D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.353D-04-0.154D-02-0.119D-02 0.510D-02 0.161D-01 0.205D-01 - Coeff-Com: -0.150D+00-0.240D+00 0.363D+00 0.988D+00 - Coeff: 0.353D-04-0.154D-02-0.119D-02 0.510D-02 0.161D-01 0.205D-01 - Coeff: -0.150D+00-0.240D+00 0.363D+00 0.988D+00 - Gap= 0.225 Goal= None Shift= 0.000 - Gap= 0.177 Goal= None Shift= 0.000 - RMSDP=1.37D-05 MaxDP=3.54D-04 DE=-3.15D-06 OVMax= 1.42D-03 - - Cycle 11 Pass 1 IDiag 1: - E= -118.427063945754 Delta-E= -0.000000892551 Rises=F Damp=F - DIIS: error= 1.85D-05 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -118.427063945754 IErMin=11 ErrMin= 1.85D-05 - ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-08 BMatP= 6.30D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.142D-04-0.390D-03-0.685D-03-0.179D-03 0.303D-02 0.889D-02 - Coeff-Com: 0.501D-02-0.709D-01-0.886D-01 0.150D+00 0.994D+00 - Coeff: 0.142D-04-0.390D-03-0.685D-03-0.179D-03 0.303D-02 0.889D-02 - Coeff: 0.501D-02-0.709D-01-0.886D-01 0.150D+00 0.994D+00 - Gap= 0.225 Goal= None Shift= 0.000 - Gap= 0.177 Goal= None Shift= 0.000 - RMSDP=3.59D-06 MaxDP=9.13D-05 DE=-8.93D-07 OVMax= 3.74D-04 - - Cycle 12 Pass 1 IDiag 1: - E= -118.427064003266 Delta-E= -0.000000057512 Rises=F Damp=F - DIIS: error= 4.92D-06 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -118.427064003266 IErMin=12 ErrMin= 4.92D-06 - ErrMax= 4.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-09 BMatP= 4.50D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.798D-06 0.113D-03 0.677D-04-0.616D-03-0.139D-02-0.129D-02 - Coeff-Com: 0.172D-01 0.195D-01-0.515D-01-0.928D-01 0.103D+00 0.101D+01 - Coeff: -0.798D-06 0.113D-03 0.677D-04-0.616D-03-0.139D-02-0.129D-02 - Coeff: 0.172D-01 0.195D-01-0.515D-01-0.928D-01 0.103D+00 0.101D+01 - Gap= 0.225 Goal= None Shift= 0.000 - Gap= 0.177 Goal= None Shift= 0.000 - RMSDP=7.90D-07 MaxDP=2.01D-05 DE=-5.75D-08 OVMax= 7.74D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -118.427064006348 Delta-E= -0.000000003083 Rises=F Damp=F - DIIS: error= 7.07D-07 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -118.427064006348 IErMin=13 ErrMin= 7.07D-07 - ErrMax= 7.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-10 BMatP= 3.39D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.913D-06 0.206D-04 0.466D-04 0.269D-04-0.180D-03-0.521D-03 - Coeff-Com: -0.602D-03 0.424D-02 0.601D-02-0.934D-02-0.577D-01-0.116D-01 - Coeff-Com: 0.107D+01 - Coeff: -0.913D-06 0.206D-04 0.466D-04 0.269D-04-0.180D-03-0.521D-03 - Coeff: -0.602D-03 0.424D-02 0.601D-02-0.934D-02-0.577D-01-0.116D-01 - Coeff: 0.107D+01 - Gap= 0.225 Goal= None Shift= 0.000 - Gap= 0.177 Goal= None Shift= 0.000 - RMSDP=1.40D-07 MaxDP=2.46D-06 DE=-3.08D-09 OVMax= 1.10D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -118.427064006460 Delta-E= -0.000000000111 Rises=F Damp=F - DIIS: error= 1.97D-07 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -118.427064006460 IErMin=14 ErrMin= 1.97D-07 - ErrMax= 1.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-11 BMatP= 1.36D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.379D-07-0.652D-05-0.390D-05 0.479D-04 0.875D-04 0.653D-04 - Coeff-Com: -0.118D-02-0.127D-02 0.363D-02 0.592D-02-0.852D-02-0.683D-01 - Coeff-Com: 0.535D-01 0.102D+01 - Coeff: -0.379D-07-0.652D-05-0.390D-05 0.479D-04 0.875D-04 0.653D-04 - Coeff: -0.118D-02-0.127D-02 0.363D-02 0.592D-02-0.852D-02-0.683D-01 - Coeff: 0.535D-01 0.102D+01 - Gap= 0.225 Goal= None Shift= 0.000 - Gap= 0.177 Goal= None Shift= 0.000 - RMSDP=3.76D-08 MaxDP=5.97D-07 DE=-1.11D-10 OVMax= 2.38D-06 - - Cycle 15 Pass 1 IDiag 1: - E= -118.427064006467 Delta-E= -0.000000000007 Rises=F Damp=F - DIIS: error= 4.71D-08 at cycle 15 NSaved= 15. - NSaved=15 IEnMin=15 EnMin= -118.427064006467 IErMin=15 ErrMin= 4.71D-08 - ErrMax= 4.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-13 BMatP= 1.01D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.727D-08-0.146D-05-0.265D-05 0.334D-05 0.187D-04 0.323D-04 - Coeff-Com: -0.102D-03-0.386D-03 0.783D-04 0.131D-02 0.205D-02-0.756D-02 - Coeff-Com: -0.578D-01 0.136D+00 0.927D+00 - Coeff: 0.727D-08-0.146D-05-0.265D-05 0.334D-05 0.187D-04 0.323D-04 - Coeff: -0.102D-03-0.386D-03 0.783D-04 0.131D-02 0.205D-02-0.756D-02 - Coeff: -0.578D-01 0.136D+00 0.927D+00 - Gap= 0.225 Goal= None Shift= 0.000 - Gap= 0.177 Goal= None Shift= 0.000 - RMSDP=8.23D-09 MaxDP=1.27D-07 DE=-7.08D-12 OVMax= 7.57D-07 - - SCF Done: E(UB3LYP) = -118.427064006 A.U. after 15 cycles - NFock= 15 Conv=0.82D-08 -V/T= 2.0057 - = 0.0000 = 0.0000 = 0.5000 = 0.7624 S= 0.5062 - = 0.00000000000 - KE= 1.177608369471D+02 PE=-4.218842726569D+02 EE= 1.115266728695D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7624, after 0.7501 - Leave Link 502 at Sat Jun 26 11:27:10 2021, MaxMem= 3355443200 cpu: 108.6 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:27:10 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l801.exe) - DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 - Range of M.O.s used for correlation: 1 96 - NBasis= 96 NAE= 13 NBE= 12 NFC= 0 NFV= 0 - NROrb= 96 NOA= 13 NOB= 12 NVA= 83 NVB= 84 - Leave Link 801 at Sat Jun 26 11:27:10 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l1101.exe) - Using compressed storage, NAtomX= 10. - Will process 11 centers per pass. - Leave Link 1101 at Sat Jun 26 11:27:11 2021, MaxMem= 3355443200 cpu: 5.3 - (Enter /Local/ce_dana/g09/l1102.exe) - Symmetrizing basis deriv contribution to polar: - IMax=3 JMax=2 DiffMx= 0.00D+00 - Leave Link 1102 at Sat Jun 26 11:27:11 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l1110.exe) - Forming Gx(P) for the SCF density, NAtomX= 10. - Integral derivatives from FoFJK, PRISM(SPDF). - Do as many integral derivatives as possible in FoFJK. - G2DrvN: MDV= 3355443016. - G2DrvN: will do 11 centers at a time, making 1 passes. - Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-12. - FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 3107 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - End of G2Drv F.D. properties file 721 does not exist. - End of G2Drv F.D. properties file 722 does not exist. - End of G2Drv F.D. properties file 788 does not exist. - Leave Link 1110 at Sat Jun 26 11:27:26 2021, MaxMem= 3355443200 cpu: 151.3 - (Enter /Local/ce_dana/g09/l1002.exe) - Minotr: UHF open shell wavefunction. - IDoAtm=1111111111 - Direct CPHF calculation. - Differentiating once with respect to nuclear coordinates. - Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. - Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. - NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. - MDV= 3355442904 using IRadAn= 1. - Generate precomputed XC quadrature information. - Keep R1 and R2 ints in memory in canonical form, NReq=22605689. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Solving linear equations simultaneously, MaxMat= 0. - There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. - 27 vectors produced by pass 0 Test12= 6.32D-15 3.03D-09 XBig12= 1.83D-01 1.67D-01. - AX will form 27 AO Fock derivatives at one time. - 27 vectors produced by pass 1 Test12= 6.32D-15 3.03D-09 XBig12= 4.45D-02 9.89D-02. - 27 vectors produced by pass 2 Test12= 6.32D-15 3.03D-09 XBig12= 1.47D-03 1.28D-02. - 27 vectors produced by pass 3 Test12= 6.32D-15 3.03D-09 XBig12= 1.68D-05 1.08D-03. - 27 vectors produced by pass 4 Test12= 6.32D-15 3.03D-09 XBig12= 6.89D-08 3.91D-05. - 26 vectors produced by pass 5 Test12= 6.32D-15 3.03D-09 XBig12= 2.99D-10 2.33D-06. - 15 vectors produced by pass 6 Test12= 6.32D-15 3.03D-09 XBig12= 5.81D-13 1.04D-07. - 2 vectors produced by pass 7 Test12= 6.32D-15 3.03D-09 XBig12= 9.90D-16 5.40D-09. - InvSVY: IOpt=1 It= 1 EMax= 1.55D-15 - Solved reduced A of dimension 178 with 27 vectors. - End of Minotr F.D. properties file 721 does not exist. - End of Minotr F.D. properties file 722 does not exist. - End of Minotr F.D. properties file 788 does not exist. - Leave Link 1002 at Sat Jun 26 11:27:45 2021, MaxMem= 3355443200 cpu: 185.3 - (Enter /Local/ce_dana/g09/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -10.18867 -10.18628 -10.17590 -0.79794 -0.69475 - Alpha occ. eigenvalues -- -0.55982 -0.48505 -0.45017 -0.42036 -0.39250 - Alpha occ. eigenvalues -- -0.38280 -0.27429 -0.22029 - Alpha virt. eigenvalues -- 0.00508 0.04890 0.07387 0.10415 0.11268 - Alpha virt. eigenvalues -- 0.11466 0.14535 0.22274 0.26989 0.28727 - Alpha virt. eigenvalues -- 0.30404 0.32469 0.35524 0.39474 0.42564 - Alpha virt. eigenvalues -- 0.43575 0.46123 0.50787 0.54070 0.55780 - Alpha virt. eigenvalues -- 0.57821 0.59677 0.61077 0.66575 0.70325 - Alpha virt. eigenvalues -- 0.78948 0.83752 0.89673 0.95503 1.02534 - Alpha virt. eigenvalues -- 1.07821 1.17236 1.24270 1.26636 1.31462 - Alpha virt. eigenvalues -- 1.37139 1.37318 1.44581 1.47676 1.49614 - Alpha virt. eigenvalues -- 1.51934 1.55933 1.64666 1.67203 1.69202 - Alpha virt. eigenvalues -- 1.72501 1.73696 1.83473 1.84361 1.86866 - Alpha virt. eigenvalues -- 1.97107 1.99755 2.03154 2.10276 2.15570 - Alpha virt. eigenvalues -- 2.23156 2.25599 2.30633 2.31113 2.36836 - Alpha virt. eigenvalues -- 2.39236 2.43266 2.43717 2.46427 2.51781 - Alpha virt. eigenvalues -- 2.57980 2.62680 2.66452 2.69152 2.80235 - Alpha virt. eigenvalues -- 2.84540 2.87593 2.95848 3.13601 3.46495 - Alpha virt. eigenvalues -- 3.75538 3.76286 3.80705 3.92051 4.24451 - Alpha virt. eigenvalues -- 23.58341 23.89909 24.29077 - Beta occ. eigenvalues -- -10.18749 -10.17608 -10.17535 -0.79056 -0.68377 - Beta occ. eigenvalues -- -0.54294 -0.47523 -0.42344 -0.42089 -0.38282 - Beta occ. eigenvalues -- -0.37557 -0.26661 - Beta virt. eigenvalues -- -0.08962 0.01319 0.05062 0.07603 0.10827 - Beta virt. eigenvalues -- 0.11276 0.11842 0.16114 0.22853 0.27988 - Beta virt. eigenvalues -- 0.28921 0.30439 0.33328 0.36168 0.39840 - Beta virt. eigenvalues -- 0.43056 0.45254 0.47925 0.50986 0.54170 - Beta virt. eigenvalues -- 0.56447 0.57889 0.60279 0.62166 0.66636 - Beta virt. eigenvalues -- 0.71923 0.80008 0.84081 0.90791 0.95997 - Beta virt. eigenvalues -- 1.03592 1.08905 1.18032 1.26535 1.30583 - Beta virt. eigenvalues -- 1.34379 1.37275 1.38530 1.44544 1.48148 - Beta virt. eigenvalues -- 1.49646 1.52473 1.56684 1.65542 1.68569 - Beta virt. eigenvalues -- 1.70104 1.73168 1.74192 1.85380 1.86427 - Beta virt. eigenvalues -- 1.88102 1.98126 2.00054 2.03823 2.11138 - Beta virt. eigenvalues -- 2.16909 2.23922 2.26504 2.31063 2.31422 - Beta virt. eigenvalues -- 2.37001 2.41515 2.43321 2.45986 2.47547 - Beta virt. eigenvalues -- 2.51786 2.58632 2.63538 2.67218 2.70159 - Beta virt. eigenvalues -- 2.82466 2.85197 2.87784 2.97630 3.13891 - Beta virt. eigenvalues -- 3.47223 3.76293 3.78435 3.80793 3.92647 - Beta virt. eigenvalues -- 4.25124 23.58998 23.89968 24.29714 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 C 5.227175 0.650382 -0.066935 -0.036777 0.377246 0.159776 - 2 C 0.650382 4.896119 0.361759 0.396373 -0.029579 -0.025337 - 3 C -0.066935 0.361759 4.830085 -0.049473 0.006682 -0.010670 - 4 H -0.036777 0.396373 -0.049473 0.586994 -0.010199 0.004347 - 5 H 0.377246 -0.029579 0.006682 -0.010199 0.544081 -0.021690 - 6 H 0.159776 -0.025337 -0.010670 0.004347 -0.021690 0.555159 - 7 H -0.126033 0.002642 0.004071 -0.001607 0.008108 0.263029 - 8 H 0.000544 -0.034859 0.396958 -0.002390 -0.000372 0.000518 - 9 H -0.004350 -0.037752 0.411176 0.006301 0.000184 0.001585 - 10 H 0.000744 -0.034820 0.397035 -0.002549 -0.000370 0.000509 - 7 8 9 10 - 1 C -0.126033 0.000544 -0.004350 0.000744 - 2 C 0.002642 -0.034859 -0.037752 -0.034820 - 3 C 0.004071 0.396958 0.411176 0.397035 - 4 H -0.001607 -0.002390 0.006301 -0.002549 - 5 H 0.008108 -0.000372 0.000184 -0.000370 - 6 H 0.263029 0.000518 0.001585 0.000509 - 7 H 0.909674 -0.000193 0.000176 -0.000189 - 8 H -0.000193 0.579285 -0.026384 -0.032016 - 9 H 0.000176 -0.026384 0.553694 -0.026437 - 10 H -0.000189 -0.032016 -0.026437 0.579407 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 C 0.911396 -0.039917 -0.015449 -0.011739 -0.034114 0.041720 - 2 C -0.039917 -0.102599 0.009591 0.006473 0.008324 -0.000918 - 3 C -0.015449 0.009591 0.049036 -0.018514 0.002144 -0.000594 - 4 H -0.011739 0.006473 -0.018514 0.090027 -0.008103 0.000965 - 5 H -0.034114 0.008324 0.002144 -0.008103 0.036321 -0.001044 - 6 H 0.041720 -0.000918 -0.000594 0.000965 -0.001044 -0.134797 - 7 H -0.153107 0.008112 0.005477 -0.002197 0.012414 -0.029939 - 8 H 0.000383 0.001900 -0.001985 0.000695 -0.000050 0.000017 - 9 H 0.003135 0.001168 -0.003267 0.000577 -0.000167 0.000373 - 10 H 0.000377 0.001881 -0.001989 0.000708 -0.000051 0.000018 - 7 8 9 10 - 1 C -0.153107 0.000383 0.003135 0.000377 - 2 C 0.008112 0.001900 0.001168 0.001881 - 3 C 0.005477 -0.001985 -0.003267 -0.001989 - 4 H -0.002197 0.000695 0.000577 0.000708 - 5 H 0.012414 -0.000050 -0.000167 -0.000051 - 6 H -0.029939 0.000017 0.000373 0.000018 - 7 H 0.598807 -0.000224 -0.003010 -0.000222 - 8 H -0.000224 -0.005598 0.000473 0.001148 - 9 H -0.003010 0.000473 -0.000948 0.000464 - 10 H -0.000222 0.001148 0.000464 -0.005525 - Mulliken charges and spin densities: - 1 2 - 1 C -0.181770 0.702684 - 2 C -0.144928 -0.105984 - 3 C -0.280688 0.024449 - 4 H 0.108980 0.058892 - 5 H 0.125910 0.015675 - 6 H 0.072773 -0.124198 - 7 H -0.059679 0.436113 - 8 H 0.118909 -0.003240 - 9 H 0.121806 -0.001201 - 10 H 0.118687 -0.003190 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 C -0.042767 1.030274 - 2 C -0.035947 -0.047091 - 3 C 0.078714 0.016817 - APT charges: - 1 - 1 C -0.377644 - 2 C -0.505178 - 3 C -0.976793 - 4 H 0.357819 - 5 H 0.484976 - 6 H -0.201656 - 7 H 0.175989 - 8 H 0.379414 - 9 H 0.282667 - 10 H 0.380406 - Sum of APT charges = -0.00000 - APT charges with hydrogens summed into heavy atoms: - 1 - 1 C 0.081666 - 2 C -0.147359 - 3 C 0.065694 - Electronic spatial extent (au): = 232.7819 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -0.6431 Y= -0.9322 Z= 0.0031 Tot= 1.1325 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -20.2983 YY= -22.0622 ZZ= -23.1195 - XY= -1.3198 XZ= 0.0032 YZ= -0.0029 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 1.5284 YY= -0.2356 ZZ= -1.2928 - XY= -1.3198 XZ= 0.0032 YZ= -0.0029 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= -0.2721 YYY= -7.5296 ZZZ= 0.0193 XYY= -3.0568 - XXY= -4.4950 XXZ= 0.0055 XZZ= -3.2714 YZZ= -0.9198 - YYZ= -0.0087 XYZ= -0.0100 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -199.4725 YYYY= -109.1612 ZZZZ= -32.8617 XXXY= -11.4443 - XXXZ= 0.0428 YYYX= -10.2925 YYYZ= -0.0286 ZZZX= -0.0247 - ZZZY= 0.0011 XXYY= -56.0442 XXZZ= -39.8759 YYZZ= -24.6353 - XXYZ= 0.0128 YYXZ= 0.0132 ZZXY= -1.0758 - N-N= 7.416969883376D+01 E-N=-4.218842726579D+02 KE= 1.177608369471D+02 - Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 - Approx polarizability: 70.395 11.774 68.993 -0.038 0.017 32.445 - Isotropic Fermi Contact Couplings - Atom a.u. MegaHertz Gauss 10(-4) cm-1 - 1 C(13) 0.27868 313.29428 111.79119 104.50372 - 2 C(13) -0.00471 -5.29961 -1.89103 -1.76776 - 3 C(13) 0.01929 21.68515 7.73780 7.23339 - 4 H(1) 0.02493 111.45193 39.76882 37.17636 - 5 H(1) 0.00878 39.23308 13.99934 13.08675 - 6 H(1) -0.03337 -149.16928 -53.22731 -49.75752 - 7 H(1) 0.14122 631.24404 225.24356 210.56035 - 8 H(1) -0.00196 -8.76128 -3.12624 -2.92245 - 9 H(1) 0.00002 0.08230 0.02937 0.02745 - 10 H(1) -0.00194 -8.65146 -3.08706 -2.88582 - -------------------------------------------------------- - Center ---- Spin Dipole Couplings ---- - 3XX-RR 3YY-RR 3ZZ-RR - -------------------------------------------------------- - 1 Atom -0.425025 0.732905 -0.307880 - 2 Atom 0.086397 0.033974 -0.120371 - 3 Atom 0.022568 -0.001573 -0.020995 - 4 Atom 0.006290 0.001923 -0.008213 - 5 Atom 0.039583 0.003097 -0.042680 - 6 Atom -0.105182 0.210574 -0.105392 - 7 Atom 0.000261 -0.000781 0.000520 - 8 Atom 0.004852 -0.002847 -0.002005 - 9 Atom 0.010091 -0.001666 -0.008426 - 10 Atom 0.004869 -0.002824 -0.002045 - -------------------------------------------------------- - XY XZ YZ - -------------------------------------------------------- - 1 Atom 0.136472 -0.000215 -0.000837 - 2 Atom 0.039755 -0.000333 -0.000411 - 3 Atom -0.019445 -0.000002 -0.000001 - 4 Atom 0.005862 -0.000020 0.000017 - 5 Atom -0.030092 0.000172 -0.000086 - 6 Atom 0.032509 0.000043 0.000476 - 7 Atom -0.000284 -0.000002 -0.000016 - 8 Atom 0.000843 -0.003668 -0.000408 - 9 Atom -0.002069 0.000047 -0.000027 - 10 Atom 0.000873 0.003636 0.000432 - -------------------------------------------------------- - - - --------------------------------------------------------------------------------- - Anisotropic Spin Dipole Couplings in Principal Axis System - --------------------------------------------------------------------------------- - - Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes - - Baa -0.4409 -59.164 -21.111 -19.735 0.9933 -0.1155 0.0009 - 1 C(13) Bbb -0.3079 -41.315 -14.742 -13.781 -0.0008 0.0009 1.0000 - Bcc 0.7488 100.478 35.853 33.516 0.1155 0.9933 -0.0008 - - Baa -0.1204 -16.153 -5.764 -5.388 0.0012 0.0024 1.0000 - 2 C(13) Bbb 0.0126 1.686 0.602 0.563 -0.4741 0.8805 -0.0015 - Bcc 0.1078 14.466 5.162 4.825 0.8805 0.4741 -0.0021 - - Baa -0.0210 -2.817 -1.005 -0.940 0.0001 0.0001 1.0000 - 3 C(13) Bbb -0.0124 -1.663 -0.593 -0.555 0.4861 0.8739 -0.0002 - Bcc 0.0334 4.480 1.599 1.494 0.8739 -0.4861 -0.0000 - - Baa -0.0082 -4.382 -1.564 -1.462 0.0026 -0.0032 1.0000 - 4 H(1) Bbb -0.0021 -1.146 -0.409 -0.382 -0.5705 0.8213 0.0041 - Bcc 0.0104 5.528 1.973 1.844 0.8213 0.5705 -0.0004 - - Baa -0.0427 -22.772 -8.126 -7.596 -0.0018 0.0007 1.0000 - 5 H(1) Bbb -0.0139 -7.390 -2.637 -2.465 0.4907 0.8713 0.0003 - Bcc 0.0565 30.162 10.763 10.061 0.8713 -0.4907 0.0019 - - Baa -0.1085 -57.887 -20.656 -19.309 0.9948 -0.1014 0.0017 - 6 H(1) Bbb -0.1054 -56.233 -20.065 -18.757 -0.0019 -0.0013 1.0000 - Bcc 0.2139 114.120 40.721 38.066 0.1014 0.9948 0.0015 - - Baa -0.0009 -0.455 -0.162 -0.152 0.2465 0.9691 0.0115 - 7 H(1) Bbb 0.0003 0.178 0.063 0.059 0.9691 -0.2464 -0.0084 - Bcc 0.0005 0.277 0.099 0.093 0.0053 -0.0132 0.9999 - - Baa -0.0036 -1.921 -0.685 -0.641 0.3926 0.0584 0.9179 - 8 H(1) Bbb -0.0029 -1.567 -0.559 -0.523 -0.1142 0.9934 -0.0143 - Bcc 0.0065 3.488 1.245 1.164 0.9126 0.0992 -0.3966 - - Baa -0.0084 -4.496 -1.604 -1.500 -0.0022 0.0034 1.0000 - 9 H(1) Bbb -0.0020 -1.077 -0.384 -0.359 0.1684 0.9857 -0.0029 - Bcc 0.0104 5.573 1.989 1.859 0.9857 -0.1684 0.0027 - - Baa -0.0036 -1.926 -0.687 -0.642 -0.3864 -0.0765 0.9192 - 10 H(1) Bbb -0.0029 -1.559 -0.556 -0.520 -0.1251 0.9917 0.0300 - Bcc 0.0065 3.485 1.243 1.162 0.9138 0.1035 0.3927 - - - --------------------------------------------------------------------------------- - - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Sat Jun 26 11:27:46 2021, MaxMem= 3355443200 cpu: 3.5 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral second derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:27:46 2021, MaxMem= 3355443200 cpu: 6.4 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:27:46 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral second derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 100147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 100147 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:28:01 2021, MaxMem= 3355443200 cpu: 142.2 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-2.53030321D-01-3.66753615D-01 1.21397114D-03 - Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 - 0.00000000D+00 0.00000000D+00 0.00000000D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.001927827 -0.000569102 -0.003674337 - 2 6 0.006388327 0.001358452 0.002145952 - 3 6 -0.005044503 -0.000709399 -0.000116901 - 4 1 -0.002427574 0.000368809 0.003671113 - 5 1 -0.006224046 -0.000731507 0.000178753 - 6 1 -0.000276656 0.000120395 0.000930222 - 7 1 0.001624962 -0.000230354 -0.002404190 - 8 1 0.000535076 0.003817070 0.001196211 - 9 1 0.002067006 -0.000667052 -0.004551548 - 10 1 0.001429581 -0.002757311 0.002624726 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.006388327 RMS 0.002691129 - Force constants in Cartesian coordinates: - 1 2 3 4 5 - 1 0.583527D+00 - 2 0.122208D+00 0.100948D+00 - 3 0.267205D+00 0.107719D+00 0.423597D+00 - 4 -0.230195D+00 -0.640752D-01 -0.194104D+00 0.591162D+00 - 5 -0.700334D-01 -0.680384D-01 -0.922652D-01 0.831727D-01 0.178950D+00 - 6 -0.223503D+00 -0.961356D-01 -0.371691D+00 0.117308D+00 0.125955D+00 - 7 -0.218407D-01 -0.598824D-02 -0.142154D-01 -0.209413D+00 -0.175752D-01 - 8 -0.886279D-02 -0.725070D-04 -0.233928D-02 -0.175371D-01 -0.716253D-01 - 9 -0.283136D-01 -0.423161D-02 -0.617493D-03 0.485702D-02 -0.127103D-02 - 10 0.777953D-02 -0.348243D-02 -0.135962D-01 -0.105437D+00 0.108464D-01 - 11 0.110891D-02 0.115067D-01 -0.103511D-01 0.117405D-01 -0.435554D-01 - 12 0.932666D-02 -0.725767D-02 -0.289801D-01 0.102080D+00 -0.240245D-01 - 13 -0.321488D+00 -0.465746D-01 -0.391721D-01 -0.511360D-02 0.107531D-02 - 14 -0.417600D-01 -0.335943D-01 -0.703033D-02 -0.647235D-02 -0.408344D-03 - 15 -0.155167D-01 -0.396608D-02 -0.364088D-01 -0.285642D-01 -0.341438D-02 - 16 0.129364D-02 -0.732068D-02 -0.497976D-01 0.301716D-02 0.597427D-03 - 17 -0.575316D-02 -0.165274D-01 0.104388D-01 0.613502D-03 0.180507D-02 - 18 -0.421363D-01 0.115748D-01 0.687959D-01 0.261829D-02 -0.377936D-02 - 19 -0.147074D-01 0.448313D-02 0.373025D-01 -0.163401D-02 -0.233184D-03 - 20 0.368388D-02 0.602722D-02 -0.770361D-02 0.335746D-03 -0.711941D-03 - 21 0.335110D-01 -0.832227D-02 -0.574700D-01 0.221838D-02 0.100115D-02 - 22 -0.293449D-02 -0.632932D-03 0.235005D-02 -0.106812D-01 -0.319526D-01 - 23 -0.376687D-04 0.963917D-04 0.147801D-02 -0.242899D-02 -0.112907D-02 - 24 0.438642D-04 -0.154751D-03 0.107419D-02 -0.327832D-02 -0.566629D-03 - 25 0.165115D-02 0.608683D-03 0.172339D-02 -0.142421D-01 0.443098D-02 - 26 0.148236D-03 -0.329180D-03 0.405726D-03 -0.187343D-02 -0.224386D-03 - 27 -0.704113D-03 0.897685D-04 0.423754D-03 -0.166844D-03 0.462537D-03 - 28 -0.308514D-02 0.774416D-03 0.230468D-02 -0.174633D-01 0.196717D-01 - 29 -0.701909D-03 -0.162274D-04 -0.351899D-03 -0.347541D-02 0.493807D-02 - 30 0.872619D-04 0.684563D-03 0.127673D-02 -0.296868D-02 -0.209722D-02 - 6 7 8 9 10 - 6 0.693426D+00 - 7 0.546943D-02 0.477132D+00 - 8 -0.121043D-02 -0.729496D-02 0.511886D+00 - 9 -0.788265D-01 -0.122875D-01 0.730946D-02 0.556121D+00 - 10 0.975243D-01 -0.134084D-01 0.300834D-02 0.273936D-01 0.113951D+00 - 11 -0.245925D-01 -0.268102D-02 0.584637D-02 0.285103D-02 -0.926484D-02 - 12 -0.227956D+00 -0.908511D-03 -0.941845D-03 0.152048D-02 -0.108353D+00 - 13 0.875935D-02 0.926639D-03 -0.165408D-02 -0.139744D-02 0.207840D-03 - 14 0.148497D-02 -0.109579D-02 0.107382D-01 -0.307561D-02 0.796775D-03 - 15 0.197799D-02 0.149769D-02 -0.267251D-02 -0.277505D-02 0.693314D-03 - 16 0.264831D-02 -0.126642D-02 -0.137168D-03 -0.153311D-02 0.492509D-03 - 17 -0.376292D-02 0.813870D-03 -0.234009D-02 0.246578D-03 -0.712608D-03 - 18 -0.182143D-01 0.334008D-02 0.863611D-03 -0.321986D-03 -0.172956D-02 - 19 -0.698061D-03 0.266520D-03 0.251576D-04 -0.101430D-03 0.217405D-03 - 20 0.601525D-03 -0.182937D-03 -0.831898D-04 0.106012D-03 -0.195156D-04 - 21 0.269812D-02 -0.117480D-02 -0.294396D-04 0.518098D-03 -0.316573D-03 - 22 -0.135112D-01 -0.556807D-01 -0.481356D-01 -0.135614D-01 0.875011D-03 - 23 -0.175948D-02 -0.464150D-01 -0.254861D+00 -0.722556D-01 -0.613498D-03 - 24 -0.175050D-02 -0.121695D-01 -0.718954D-01 -0.715067D-01 -0.238716D-03 - 25 0.299574D-01 -0.886150D-01 0.132351D-01 0.886514D-01 -0.573674D-02 - 26 0.446400D-02 0.140016D-01 -0.538796D-01 -0.310411D-01 -0.121303D-02 - 27 0.134918D-02 0.922605D-01 -0.305535D-01 -0.255545D+00 -0.933505D-03 - 28 -0.239547D-01 -0.881013D-01 0.673531D-01 -0.637076D-01 0.105913D-02 - 29 -0.504413D-02 0.664177D-01 -0.145609D+00 0.101362D+00 0.654446D-03 - 30 -0.101392D-02 -0.618120D-01 0.101469D+00 -0.148566D+00 -0.443442D-03 - 11 12 13 14 15 - 11 0.254907D-01 - 12 0.318035D-01 0.251104D+00 - 13 0.346364D-03 -0.150830D-02 0.328233D+00 - 14 -0.439204D-02 0.123325D-02 0.472977D-01 0.281635D-01 - 15 0.153808D-02 0.243243D-02 0.342361D-01 0.815018D-02 0.385898D-01 - 16 -0.841519D-03 -0.229050D-02 -0.243539D-02 0.165565D-02 0.108202D-01 - 17 0.304470D-02 -0.665540D-03 -0.839323D-03 0.126691D-02 0.243420D-03 - 18 -0.558256D-03 0.150114D-02 -0.174589D-02 -0.142272D-02 -0.467606D-02 - 19 0.295805D-03 0.117867D-02 0.361545D-04 -0.124273D-03 -0.138886D-02 - 20 -0.143785D-03 -0.114961D-03 0.423461D-03 -0.101927D-02 0.133852D-03 - 21 -0.339430D-03 -0.151313D-02 0.139546D-02 0.499931D-03 0.519506D-03 - 22 0.140104D-02 0.272492D-03 -0.654677D-03 0.191106D-02 -0.121901D-02 - 23 0.404510D-03 0.102824D-03 -0.357705D-04 0.727466D-04 -0.955241D-04 - 24 0.117563D-03 0.204084D-03 -0.374567D-03 0.380292D-03 -0.450834D-04 - 25 -0.111270D-02 -0.561537D-03 0.380878D-03 0.366908D-04 -0.170661D-03 - 26 0.162964D-02 -0.162983D-03 0.857678D-04 -0.173369D-03 0.781064D-04 - 27 -0.233648D-03 0.136532D-02 0.531582D-04 0.110413D-03 0.275889D-03 - 28 -0.992564D-03 0.763889D-03 -0.925896D-04 -0.224555D-02 -0.387881D-03 - 29 0.168627D-03 0.278802D-04 -0.124864D-03 -0.654142D-03 0.485776D-05 - 30 -0.235196D-03 0.321265D-03 -0.245743D-03 -0.330377D-03 0.109344D-03 - 16 17 18 19 20 - 16 0.277231D-01 - 17 0.385280D-02 0.268863D-01 - 18 0.186273D-01 -0.226931D-02 0.324326D-02 - 19 -0.282646D-01 0.209987D-02 0.208951D-01 0.431786D-01 - 20 0.238433D-02 -0.143235D-01 -0.450722D-02 -0.656998D-02 0.102519D-01 - 21 0.219947D-01 -0.424018D-02 -0.509476D-01 -0.567671D-01 0.116034D-01 - 22 -0.788355D-04 -0.304607D-03 0.110358D-03 0.136752D-03 -0.440764D-04 - 23 -0.577967D-05 -0.953156D-04 0.111110D-03 0.160828D-04 0.155845D-04 - 24 0.918874D-04 -0.376297D-03 -0.332360D-04 -0.143264D-03 -0.293708D-04 - 25 -0.318029D-03 -0.646060D-04 -0.186893D-05 0.632595D-03 -0.417784D-04 - 26 -0.174608D-03 0.185773D-03 0.119595D-03 0.537575D-04 -0.407244D-04 - 27 -0.552903D-03 0.351298D-04 0.785246D-03 -0.136382D-03 -0.110262D-03 - 28 -0.163082D-03 0.294253D-03 0.224364D-04 0.138016D-03 0.308680D-04 - 29 -0.104622D-04 0.976209D-04 -0.132227D-03 -0.463581D-04 0.277041D-04 - 30 -0.834686D-05 0.350307D-03 -0.132365D-03 -0.141077D-03 0.206426D-04 - 21 22 23 24 25 - 21 0.106474D+00 - 22 -0.102315D-03 0.638468D-01 - 23 0.321617D-05 0.530520D-01 0.278386D+00 - 24 0.100092D-03 0.179887D-01 0.794904D-01 0.732925D-01 - 25 -0.642775D-03 0.233249D-02 0.167233D-03 -0.678523D-02 0.983370D-01 - 26 -0.176291D-03 0.122834D-01 -0.264425D-02 -0.266703D-01 -0.139298D-01 - 27 -0.473593D-03 0.268214D-02 -0.626927D-03 -0.780773D-02 -0.999122D-01 - 28 -0.115946D-03 0.283884D-02 -0.369859D-02 0.486507D-02 0.557772D-02 - 29 0.000000D+00 0.124224D-01 -0.202456D-01 0.197044D-01 -0.332975D-02 - 30 0.945655D-04 0.499015D-02 -0.644812D-02 0.647233D-02 -0.122580D-01 - 26 27 28 29 30 - 26 0.522958D-01 - 27 0.343800D-01 0.276469D+00 - 28 -0.938188D-02 0.741015D-02 0.992917D-01 - 29 0.318038D-02 -0.355357D-02 -0.718058D-01 0.158112D+00 - 30 0.186032D-01 -0.168417D-01 0.727998D-01 -0.112017D+00 0.158280D+00 - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Force constants in internal coordinates: - 1 2 3 4 5 - 1 0.616475D+00 - 2 0.339453D-04 0.339413D+00 - 3 0.894216D-02 -0.172971D-03 0.529559D-02 - 4 0.224128D-01 -0.193189D-03 -0.171519D-02 0.300582D+00 - 5 0.134484D-01 0.114416D-02 -0.141412D-02 0.708738D-02 0.314377D+00 - 6 -0.111503D-02 0.235413D-03 -0.786119D-04 0.803493D-02 0.485559D-03 - 7 -0.745648D-03 -0.568792D-04 0.838776D-03 0.426419D-02 -0.656725D-03 - 8 -0.108682D-02 0.236451D-03 -0.837981D-04 0.796990D-02 0.491632D-03 - 9 -0.109979D-02 0.136613D-02 0.768404D-01 0.235667D-02 0.152551D-02 - 10 0.159770D-01 0.109430D-01 -0.111459D-01 0.107267D-02 -0.352532D-02 - 11 -0.334367D-03 -0.710674D-02 0.517007D-02 -0.636702D-03 0.269437D-02 - 12 -0.156424D-01 -0.383620D-02 0.597588D-02 -0.435962D-03 0.830945D-03 - 13 0.207001D-01 0.398661D-02 -0.397859D-02 0.210273D-01 -0.140779D-01 - 14 0.697376D-02 -0.179949D-02 0.381674D-02 -0.258645D-01 0.744116D-02 - 15 -0.276738D-01 -0.218712D-02 0.161848D-03 0.483716D-02 0.663676D-02 - 16 0.200377D-02 0.598853D-03 -0.166610D-04 0.155186D-01 -0.962991D-03 - 17 -0.382879D-02 -0.718168D-03 0.596341D-03 0.165384D-01 0.422781D-02 - 18 0.206882D-02 0.616043D-03 -0.214317D-04 0.155493D-01 -0.100057D-02 - 19 0.394058D-03 0.634286D-04 -0.259186D-03 -0.158156D-01 -0.123017D-02 - 20 -0.926199D-03 -0.635750D-03 -0.780531D-04 -0.185654D-01 -0.129877D-04 - 21 0.361644D-03 0.622377D-04 -0.258894D-03 -0.158086D-01 -0.121670D-02 - 22 -0.796169D-03 0.111505D-02 -0.166046D-03 0.613491D-04 -0.358352D-03 - 23 0.123254D-04 0.181589D-05 0.186419D-04 0.000000D+00 -0.379568D-05 - 24 0.508177D-04 0.765254D-05 0.715338D-05 -0.242804D-04 0.659141D-05 - 25 0.596305D-04 0.979024D-05 0.675963D-05 -0.333520D-05 0.423482D-05 - 26 -0.277806D-04 -0.115970D-04 -0.208270D-04 -0.240882D-04 0.596869D-05 - 27 -0.189678D-04 -0.945927D-05 -0.212208D-04 -0.314299D-05 0.361210D-05 - 28 0.714113D-03 -0.919701D-05 -0.631785D-04 -0.175669D-02 -0.623328D-03 - 29 0.875491D-05 -0.183989D-05 -0.176609D-05 -0.433680D-04 0.347895D-05 - 30 -0.696496D-03 0.154518D-04 0.574763D-04 0.173334D-02 0.626263D-03 - 31 0.699499D-03 -0.113525D-04 -0.634481D-04 -0.177191D-02 -0.621220D-03 - 32 -0.585973D-05 -0.399534D-05 -0.203569D-05 -0.585828D-04 0.558685D-05 - 33 -0.711111D-03 0.132963D-04 0.572067D-04 0.171813D-02 0.628371D-03 - 6 7 8 9 10 - 6 0.317929D+00 - 7 0.268871D-02 0.326250D+00 - 8 0.386105D-02 0.267382D-02 0.318008D+00 - 9 -0.100861D-04 0.219930D-04 -0.112834D-04 0.141177D+00 - 10 0.305779D-03 0.110349D-02 0.315284D-03 0.224174D-02 0.566451D-01 - 11 -0.164965D-03 -0.149442D-02 -0.175781D-03 -0.229865D-02 -0.334493D-01 - 12 -0.141302D-03 0.390912D-03 -0.139004D-03 0.567934D-04 -0.231954D-01 - 13 0.276109D-02 -0.659594D-02 0.280426D-02 -0.944373D-03 0.401191D-02 - 14 -0.152908D-02 0.129362D-02 -0.153057D-02 0.181011D-02 -0.584466D-02 - 15 -0.123187D-02 0.530231D-02 -0.127382D-02 -0.865732D-03 0.183275D-02 - 16 0.269723D-02 -0.571671D-02 -0.641647D-02 -0.267902D-04 0.138821D-02 - 17 -0.586660D-02 0.165450D-02 -0.585956D-02 0.131941D-02 -0.836697D-03 - 18 -0.640680D-02 -0.571203D-02 0.269536D-02 -0.284553D-04 0.143126D-02 - 19 0.530165D-02 0.552437D-02 -0.111594D-02 -0.626856D-03 -0.587435D-03 - 20 0.603916D-02 -0.984435D-03 0.603776D-02 -0.859636D-04 -0.860557D-03 - 21 -0.111482D-02 0.551160D-02 0.529768D-02 -0.634105D-03 -0.602947D-03 - 22 -0.725448D-05 -0.705115D-03 -0.892229D-05 0.342533D-04 -0.103940D-02 - 23 0.129178D-04 -0.452777D-05 -0.126228D-04 0.158523D-04 -0.199014D-04 - 24 -0.802099D-03 0.768227D-05 0.799667D-03 -0.568565D-05 0.509476D-04 - 25 -0.302703D-03 0.323047D-05 0.303820D-03 -0.320515D-05 0.458168D-04 - 26 -0.626585D-03 0.144750D-04 0.620877D-03 0.373565D-04 -0.134234D-04 - 27 -0.127189D-03 0.100232D-04 0.125029D-03 0.398370D-04 -0.185543D-04 - 28 0.770788D-04 -0.420585D-02 0.508268D-02 -0.703582D-04 0.350660D-03 - 29 0.470387D-02 0.000000D+00 -0.468381D-02 0.463464D-05 -0.659201D-05 - 30 -0.507822D-02 0.419362D-02 -0.601903D-04 0.708754D-04 -0.354090D-03 - 31 -0.415818D-03 -0.420079D-02 0.557220D-02 -0.732778D-04 0.357084D-03 - 32 0.421097D-02 0.530332D-05 -0.419429D-02 0.171510D-05 0.000000D+00 - 33 -0.557111D-02 0.419867D-02 0.429331D-03 0.679559D-04 -0.347666D-03 - 11 12 13 14 15 - 11 0.445519D-01 - 12 -0.111026D-01 0.342976D-01 - 13 0.340387D-02 -0.741570D-02 0.107854D+00 - 14 0.150491D-02 0.433971D-02 -0.522123D-01 0.834676D-01 - 15 -0.490878D-02 0.307599D-02 -0.556420D-01 -0.312554D-01 0.868974D-01 - 16 -0.845410D-03 -0.548951D-03 0.755471D-02 -0.607322D-03 -0.694661D-02 - 17 0.957663D-03 -0.120947D-03 -0.904138D-02 -0.446794D-02 0.135093D-01 - 18 -0.875528D-03 -0.549593D-03 0.766251D-02 -0.626546D-03 -0.703674D-02 - 19 0.234168D-03 0.355161D-03 -0.358338D-04 0.210310D-02 -0.206753D-02 - 20 0.296219D-03 0.564344D-03 -0.616958D-02 0.184948D-02 0.432010D-02 - 21 0.240980D-03 0.360057D-03 -0.915648D-04 0.211737D-02 -0.202554D-02 - 22 -0.129437D-02 0.233380D-02 0.137865D-02 -0.956193D-03 -0.422457D-03 - 23 0.986532D-05 0.161503D-05 0.725694D-05 -0.220308D-05 -0.504629D-05 - 24 0.000000D+00 -0.201004D-04 0.138040D-05 0.156765D-04 -0.185190D-04 - 25 -0.154358D-05 -0.177950D-04 0.000000D+00 -0.419236D-05 0.543553D-05 - 26 -0.258652D-04 0.246323D-04 -0.983483D-05 0.188646D-04 -0.996149D-05 - 27 -0.283642D-04 0.269377D-04 -0.117876D-04 -0.100426D-05 0.139930D-04 - 28 -0.357971D-03 0.505489D-05 0.961013D-03 0.763761D-03 -0.172383D-02 - 29 0.469755D-05 -0.216244D-05 0.508952D-05 0.605998D-05 -0.100068D-04 - 30 0.356030D-03 -0.419428D-05 -0.952866D-03 -0.753061D-03 0.170687D-02 - 31 -0.356602D-03 0.251802D-05 0.962943D-03 0.763115D-03 -0.172722D-02 - 32 0.606693D-05 -0.469931D-05 0.702023D-05 0.541454D-05 -0.133976D-04 - 33 0.357400D-03 -0.673115D-05 -0.950936D-03 -0.753706D-03 0.170348D-02 - 16 17 18 19 20 - 16 0.101883D+00 - 17 -0.219706D-01 0.105096D+00 - 18 -0.166693D-01 -0.220806D-01 0.101960D+00 - 19 -0.378955D-01 -0.380980D-01 0.979151D-02 0.553272D-01 - 20 -0.376584D-01 0.103966D-01 -0.376385D-01 0.689326D-02 0.544273D-01 - 21 0.978786D-02 -0.381167D-01 -0.379324D-01 0.752877D-02 0.690613D-02 - 22 -0.127827D-03 -0.253162D-04 -0.134090D-03 0.141721D-03 0.810042D-05 - 23 0.134905D-03 0.327170D-05 -0.134307D-03 -0.979884D-05 0.000000D+00 - 24 -0.442929D-02 0.855068D-05 0.440414D-02 0.111765D-02 0.136686D-04 - 25 -0.161968D-02 0.164855D-05 0.161440D-02 0.180895D-03 0.226041D-05 - 26 -0.221986D-02 0.143069D-05 0.220318D-02 0.436566D-03 0.990192D-05 - 27 0.589754D-03 -0.547144D-05 -0.586564D-03 -0.500188D-03 -0.150624D-05 - 28 0.140839D-02 -0.740206D-02 0.549665D-02 -0.952819D-02 0.100686D-01 - 29 0.838617D-02 -0.140673D-04 -0.838766D-02 0.903649D-02 -0.718617D-05 - 30 -0.547782D-02 0.738705D-02 -0.141754D-02 -0.406660D-03 -0.100780D-01 - 31 -0.136610D-02 -0.739217D-02 0.824938D-02 -0.860423D-02 0.100803D-01 - 32 0.561168D-02 -0.417536D-05 -0.563492D-02 0.996046D-02 0.447074D-05 - 33 -0.825230D-02 0.739694D-02 0.133519D-02 0.517303D-03 -0.100663D-01 - 21 22 23 24 25 - 21 0.553774D-01 - 22 0.148467D-03 0.219011D-01 - 23 0.657881D-05 0.111546D-04 0.188695D-01 - 24 -0.111641D-02 0.121240D-05 -0.142486D-02 0.140108D-01 - 25 -0.180419D-03 0.129199D-05 -0.139759D-02 0.874132D-02 0.111589D-01 - 26 -0.431753D-03 -0.168425D-04 0.159826D-02 0.259373D-02 -0.764265D-03 - 27 0.504239D-03 -0.167630D-04 0.162554D-02 -0.267572D-02 0.165336D-02 - 28 0.413533D-03 -0.772060D-04 -0.436020D-04 -0.182094D-02 0.156367D-02 - 29 -0.900077D-02 -0.204968D-05 0.387023D-04 -0.343472D-02 0.683383D-03 - 30 0.952662D-02 0.772906D-04 -0.430312D-04 -0.182041D-02 0.156479D-02 - 31 -0.511125D-03 -0.771840D-04 -0.705298D-04 0.338064D-02 -0.822815D-03 - 32 -0.992542D-02 -0.202767D-05 0.117746D-04 0.176685D-02 -0.170310D-02 - 33 0.860196D-02 0.773126D-04 -0.699590D-04 0.338116D-02 -0.821692D-03 - 26 27 28 29 30 - 26 0.785530D-02 - 27 0.449731D-02 0.882639D-02 - 28 -0.101071D-02 0.237389D-02 0.128434D-01 - 29 -0.197829D-02 0.213981D-02 -0.327350D-02 0.139404D-01 - 30 -0.101167D-02 0.237353D-02 -0.397092D-02 -0.326682D-02 0.128505D-01 - 31 0.230402D-02 -0.189943D-02 0.950193D-02 -0.733856D-02 -0.731209D-02 - 32 0.133644D-02 -0.213351D-02 -0.661493D-02 0.987533D-02 -0.660800D-02 - 33 0.230307D-02 -0.189979D-02 -0.731235D-02 -0.733189D-02 0.950929D-02 - 31 32 33 - 31 0.136508D-01 - 32 -0.318968D-02 0.133006D-01 - 33 -0.316321D-02 -0.318275D-02 0.136584D-01 - Leave Link 716 at Sat Jun 26 11:28:01 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Red2BG is reusing G-inverse. - Internal Forces: Max 0.006221028 RMS 0.002260961 - Search for a saddle point. - Step number 1 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Second derivative matrix not updated -- analytic derivatives used. - ITU= 0 - Eigenvalues --- -0.03124 0.00201 0.01170 0.01693 0.01904 - Eigenvalues --- 0.02154 0.02348 0.04741 0.05616 0.05764 - Eigenvalues --- 0.08453 0.11028 0.12168 0.13762 0.14331 - Eigenvalues --- 0.17048 0.17746 0.30803 0.31521 0.31715 - Eigenvalues --- 0.32440 0.33256 0.34038 0.62240 - Eigenvectors required to have negative eigenvalues: - R3 R9 A1 A3 A2 - 1 -0.90567 0.40555 -0.09762 0.05678 0.04084 - R1 A4 A5 R5 R4 - 1 0.01806 -0.01523 0.00882 -0.00844 -0.00712 - RFO step: Lambda0=4.283193488D-06 Lambda=-5.45393895D-04. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.908 - Iteration 1 RMS(Cart)= 0.01449698 RMS(Int)= 0.00011670 - Iteration 2 RMS(Cart)= 0.00013795 RMS(Int)= 0.00000051 - Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000051 - ITry= 1 IFail=0 DXMaxC= 5.28D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.49663 -0.00594 0.00000 -0.01010 -0.01010 2.48653 - R2 2.06395 -0.00622 0.00000 -0.01704 -0.01704 2.04691 - R3 2.80359 -0.00194 0.00000 0.00061 0.00061 2.80420 - R4 2.83613 0.00107 0.00000 0.00532 0.00532 2.84145 - R5 2.08246 -0.00440 0.00000 -0.01189 -0.01189 2.07057 - R6 2.08158 -0.00402 0.00000 -0.01145 -0.01145 2.07012 - R7 2.07566 -0.00504 0.00000 -0.01370 -0.01370 2.06196 - R8 2.08153 -0.00405 0.00000 -0.01143 -0.01143 2.07010 - R9 1.64324 -0.00290 0.00000 -0.01892 -0.01892 1.62432 - A1 2.27724 0.00052 0.00000 0.01233 0.01233 2.28957 - A2 2.04660 0.00056 0.00000 0.01070 0.01069 2.05729 - A3 1.95934 -0.00108 0.00000 -0.02301 -0.02302 1.93633 - A4 2.20749 0.00092 0.00000 0.00285 0.00285 2.21033 - A5 2.05070 -0.00007 0.00000 0.00389 0.00389 2.05459 - A6 2.02500 -0.00085 0.00000 -0.00674 -0.00674 2.01826 - A7 1.92980 0.00045 0.00000 0.00107 0.00107 1.93087 - A8 1.94834 -0.00016 0.00000 -0.00121 -0.00121 1.94713 - A9 1.93035 0.00042 0.00000 0.00061 0.00060 1.93096 - A10 1.89299 -0.00016 0.00000 0.00041 0.00041 1.89340 - A11 1.86629 -0.00041 0.00000 -0.00078 -0.00078 1.86551 - A12 1.89360 -0.00017 0.00000 -0.00010 -0.00010 1.89350 - A13 3.11483 0.00031 0.00000 0.01596 0.01596 3.13079 - A14 3.13897 0.00004 0.00000 0.00232 0.00232 3.14129 - D1 3.13929 0.00003 0.00000 0.00193 0.00193 3.14122 - D2 -0.00265 0.00004 0.00000 0.00231 0.00231 -0.00034 - D3 0.00151 -0.00003 0.00000 -0.00136 -0.00136 0.00015 - D4 -3.14043 -0.00002 0.00000 -0.00098 -0.00098 -3.14142 - D5 -2.10237 -0.00000 0.00000 -0.00509 -0.00509 -2.10746 - D6 0.00670 0.00000 0.00000 -0.00466 -0.00466 0.00204 - D7 2.11692 -0.00003 0.00000 -0.00518 -0.00518 2.11174 - D8 1.03957 -0.00001 0.00000 -0.00546 -0.00546 1.03410 - D9 -3.13455 -0.00001 0.00000 -0.00503 -0.00503 -3.13958 - D10 -1.02432 -0.00004 0.00000 -0.00556 -0.00556 -1.02988 - Item Value Threshold Converged? - Maximum Force 0.006221 0.000015 NO - RMS Force 0.002261 0.000010 NO - Maximum Displacement 0.052808 0.000060 NO - RMS Displacement 0.014458 0.000040 NO - Predicted change in Energy=-2.689840D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:28:01 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.759690 0.348255 0.288008 - 2 6 0 0.038904 0.040486 -0.768929 - 3 6 0 -1.449947 -0.165599 -0.810791 - 4 1 0 0.561485 -0.081819 -1.724181 - 5 1 0 1.824284 0.512204 0.402184 - 6 1 0 0.055466 0.514490 1.583558 - 7 1 0 -0.360480 0.608628 2.329857 - 8 1 0 -1.690191 -1.174501 -1.163547 - 9 1 0 -1.901884 -0.026181 0.172525 - 10 1 0 -1.917260 0.535830 -1.510523 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.315815 0.000000 - 3 C 2.520694 1.503629 0.000000 - 4 H 2.067160 1.095699 2.210691 0.000000 - 5 H 1.083179 2.186688 3.556868 2.543413 0.000000 - 6 H 1.483919 2.399822 2.908899 3.398937 2.127056 - 7 H 2.343442 3.175652 3.413215 4.214493 2.915204 - 8 H 3.229196 2.149810 1.095462 2.564821 4.200954 - 9 H 2.690263 2.158110 1.091145 3.109465 3.771860 - 10 H 3.230473 2.149861 1.095449 2.563457 4.202161 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 0.859555 0.000000 - 8 H 3.666959 4.141443 0.000000 - 9 H 2.472763 2.726350 1.774413 0.000000 - 10 H 3.669528 4.144560 1.759882 1.774470 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 9.66D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.231393 -0.115382 -0.000095 - 2 6 0 -0.002795 -0.571616 0.000007 - 3 6 0 -1.262847 0.248853 -0.000021 - 4 1 0 -0.144522 -1.658110 0.000153 - 5 1 0 2.183039 -0.632727 0.000221 - 6 1 0 1.427307 1.355547 -0.000060 - 7 1 0 1.531581 2.208754 0.000209 - 8 1 0 -1.872278 0.020306 0.881112 - 9 1 0 -1.045171 1.318063 -0.002213 - 10 1 0 -1.874466 0.017036 -0.878766 - --------------------------------------------------------------------- - Rotational constants (GHZ): 28.5051483 8.9446028 7.1071060 - Leave Link 202 at Sat Jun 26 11:28:01 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 74.3276556725 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:28:01 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.13D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:28:01 2021, MaxMem= 3355443200 cpu: 2.0 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:28:01 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.999995 -0.000511 0.000139 0.002980 Ang= -0.35 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7622 S= 0.5061 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.450445522172 - Leave Link 401 at Sat Jun 26 11:28:02 2021, MaxMem= 3355443200 cpu: 4.0 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.427241546163 - DIIS: error= 6.61D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.427241546163 IErMin= 1 ErrMin= 6.61D-04 - ErrMax= 6.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-04 BMatP= 3.18D-04 - IDIUse=3 WtCom= 9.93D-01 WtEn= 6.61D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.573 Goal= None Shift= 0.000 - Gap= 0.625 Goal= None Shift= 0.000 - RMSDP=1.00D-04 MaxDP=1.37D-03 OVMax= 4.31D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -118.427326641909 Delta-E= -0.000085095746 Rises=F Damp=F - DIIS: error= 3.82D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.427326641909 IErMin= 2 ErrMin= 3.82D-04 - ErrMax= 3.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-05 BMatP= 3.18D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 3.82D-03 - Coeff-Com: 0.127D+00 0.873D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.127D+00 0.873D+00 - Gap= 0.225 Goal= None Shift= 0.000 - Gap= 0.179 Goal= None Shift= 0.000 - RMSDP=4.26D-05 MaxDP=1.38D-03 DE=-8.51D-05 OVMax= 1.37D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -118.427330176193 Delta-E= -0.000003534283 Rises=F Damp=F - DIIS: error= 2.98D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.427330176193 IErMin= 3 ErrMin= 2.98D-04 - ErrMax= 2.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-05 BMatP= 2.90D-05 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.98D-03 - Coeff-Com: 0.294D-02 0.446D+00 0.551D+00 - Coeff-En: 0.000D+00 0.353D+00 0.647D+00 - Coeff: 0.293D-02 0.446D+00 0.551D+00 - Gap= 0.225 Goal= None Shift= 0.000 - Gap= 0.180 Goal= None Shift= 0.000 - RMSDP=2.06D-05 MaxDP=4.61D-04 DE=-3.53D-06 OVMax= 6.96D-04 - - Cycle 4 Pass 0 IDiag 1: - E= -118.427335245150 Delta-E= -0.000005068958 Rises=F Damp=F - DIIS: error= 5.86D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.427335245150 IErMin= 4 ErrMin= 5.86D-05 - ErrMax= 5.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.87D-07 BMatP= 1.95D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.707D-02 0.101D+00 0.196D+00 0.710D+00 - Coeff: -0.707D-02 0.101D+00 0.196D+00 0.710D+00 - Gap= 0.225 Goal= None Shift= 0.000 - Gap= 0.180 Goal= None Shift= 0.000 - RMSDP=5.75D-06 MaxDP=1.19D-04 DE=-5.07D-06 OVMax= 3.56D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 5 Pass 1 IDiag 1: - E= -118.427330179070 Delta-E= 0.000005066080 Rises=F Damp=F - DIIS: error= 5.64D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.427330179070 IErMin= 1 ErrMin= 5.64D-05 - ErrMax= 5.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-07 BMatP= 3.98D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.225 Goal= None Shift= 0.000 - Gap= 0.180 Goal= None Shift= 0.000 - RMSDP=5.75D-06 MaxDP=1.19D-04 DE= 5.07D-06 OVMax= 4.93D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -118.427329915373 Delta-E= 0.000000263697 Rises=F Damp=F - DIIS: error= 1.12D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -118.427330179070 IErMin= 1 ErrMin= 5.64D-05 - ErrMax= 1.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-06 BMatP= 3.98D-07 - IDIUse=3 WtCom= 4.86D-01 WtEn= 5.14D-01 - Coeff-Com: 0.660D+00 0.340D+00 - Coeff-En: 0.732D+00 0.268D+00 - Coeff: 0.697D+00 0.303D+00 - Gap= 0.225 Goal= None Shift= 0.000 - Gap= 0.180 Goal= None Shift= 0.000 - RMSDP=4.24D-06 MaxDP=9.45D-05 DE= 2.64D-07 OVMax= 2.98D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -118.427330293054 Delta-E= -0.000000377681 Rises=F Damp=F - DIIS: error= 1.10D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.427330293054 IErMin= 3 ErrMin= 1.10D-05 - ErrMax= 1.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-08 BMatP= 3.98D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.519D-01-0.143D+00 0.120D+01 - Coeff: -0.519D-01-0.143D+00 0.120D+01 - Gap= 0.225 Goal= None Shift= 0.000 - Gap= 0.180 Goal= None Shift= 0.000 - RMSDP=9.87D-07 MaxDP=2.94D-05 DE=-3.78D-07 OVMax= 4.37D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -118.427330298281 Delta-E= -0.000000005227 Rises=F Damp=F - DIIS: error= 3.17D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.427330298281 IErMin= 4 ErrMin= 3.17D-06 - ErrMax= 3.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-09 BMatP= 1.68D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.197D+00-0.168D+00 0.677D+00 0.688D+00 - Coeff: -0.197D+00-0.168D+00 0.677D+00 0.688D+00 - Gap= 0.225 Goal= None Shift= 0.000 - Gap= 0.180 Goal= None Shift= 0.000 - RMSDP=2.71D-07 MaxDP=8.26D-06 DE=-5.23D-09 OVMax= 1.48D-05 - - Cycle 9 Pass 1 IDiag 1: - E= -118.427330299004 Delta-E= -0.000000000723 Rises=F Damp=F - DIIS: error= 3.00D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.427330299004 IErMin= 5 ErrMin= 3.00D-07 - ErrMax= 3.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-11 BMatP= 2.05D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.440D-01-0.333D-01 0.103D+00 0.168D+00 0.806D+00 - Coeff: -0.440D-01-0.333D-01 0.103D+00 0.168D+00 0.806D+00 - Gap= 0.225 Goal= None Shift= 0.000 - Gap= 0.180 Goal= None Shift= 0.000 - RMSDP=5.74D-08 MaxDP=1.67D-06 DE=-7.23D-10 OVMax= 2.10D-06 - - Cycle 10 Pass 1 IDiag 1: - E= -118.427330299017 Delta-E= -0.000000000013 Rises=F Damp=F - DIIS: error= 1.83D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.427330299017 IErMin= 6 ErrMin= 1.83D-07 - ErrMax= 1.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-12 BMatP= 2.97D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.147D-01 0.133D-01-0.574D-01-0.472D-01 0.113D+00 0.963D+00 - Coeff: 0.147D-01 0.133D-01-0.574D-01-0.472D-01 0.113D+00 0.963D+00 - Gap= 0.225 Goal= None Shift= 0.000 - Gap= 0.180 Goal= None Shift= 0.000 - RMSDP=1.84D-08 MaxDP=4.66D-07 DE=-1.33D-11 OVMax= 1.65D-06 - - Cycle 11 Pass 1 IDiag 1: - E= -118.427330299020 Delta-E= -0.000000000003 Rises=F Damp=F - DIIS: error= 1.01D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -118.427330299020 IErMin= 7 ErrMin= 1.01D-07 - ErrMax= 1.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-13 BMatP= 2.92D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.314D-02 0.198D-02-0.406D-02-0.143D-01-0.101D+00-0.111D+00 - Coeff-Com: 0.123D+01 - Coeff: 0.314D-02 0.198D-02-0.406D-02-0.143D-01-0.101D+00-0.111D+00 - Coeff: 0.123D+01 - Gap= 0.225 Goal= None Shift= 0.000 - Gap= 0.180 Goal= None Shift= 0.000 - RMSDP=1.15D-08 MaxDP=2.83D-07 DE=-2.70D-12 OVMax= 1.20D-06 - - Cycle 12 Pass 1 IDiag 1: - E= -118.427330299021 Delta-E= -0.000000000002 Rises=F Damp=F - DIIS: error= 4.57D-08 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -118.427330299021 IErMin= 8 ErrMin= 4.57D-08 - ErrMax= 4.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-13 BMatP= 5.21D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.317D-02-0.290D-02 0.127D-01 0.953D-02-0.380D-01-0.240D+00 - Coeff-Com: 0.167D+00 0.109D+01 - Coeff: -0.317D-02-0.290D-02 0.127D-01 0.953D-02-0.380D-01-0.240D+00 - Coeff: 0.167D+00 0.109D+01 - Gap= 0.225 Goal= None Shift= 0.000 - Gap= 0.180 Goal= None Shift= 0.000 - RMSDP=6.77D-09 MaxDP=1.85D-07 DE=-1.51D-12 OVMax= 7.16D-07 - - SCF Done: E(UB3LYP) = -118.427330299 A.U. after 12 cycles - NFock= 12 Conv=0.68D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7620 S= 0.5060 - = 0.00000000000 - KE= 1.178245952821D+02 PE=-4.222460136298D+02 EE= 1.116664323762D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7620, after 0.7501 - Leave Link 502 at Sat Jun 26 11:28:10 2021, MaxMem= 3355443200 cpu: 72.8 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:28:10 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:28:10 2021, MaxMem= 3355443200 cpu: 5.4 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:28:10 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:28:12 2021, MaxMem= 3355443200 cpu: 17.3 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-2.56262039D-01-3.65142476D-01 2.22467920D-04 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000085532 -0.000057356 -0.000302512 - 2 6 0.000523077 0.000116164 0.000192601 - 3 6 -0.000406573 -0.000062722 -0.000041525 - 4 1 -0.000195718 0.000021634 0.000278747 - 5 1 -0.000434843 -0.000043330 0.000038505 - 6 1 0.000025209 0.000006768 0.000022612 - 7 1 0.000105118 -0.000011670 -0.000142560 - 8 1 0.000036122 0.000295327 0.000089373 - 9 1 0.000156763 -0.000050731 -0.000339202 - 10 1 0.000105315 -0.000214083 0.000203961 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000523077 RMS 0.000206248 - Leave Link 716 at Sat Jun 26 11:28:12 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000453009 RMS 0.000170629 - Search for a saddle point. - Step number 2 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 - ITU= 0 0 - Eigenvalues --- -0.03116 0.00190 0.01168 0.01693 0.01904 - Eigenvalues --- 0.02126 0.02348 0.04681 0.05616 0.05764 - Eigenvalues --- 0.08452 0.11026 0.12168 0.13764 0.14331 - Eigenvalues --- 0.17063 0.17818 0.30838 0.31521 0.31727 - Eigenvalues --- 0.32444 0.33366 0.34296 0.62325 - Eigenvectors required to have negative eigenvalues: - R3 R9 A1 A3 A2 - 1 -0.90627 0.40411 -0.09775 0.05791 0.03984 - R1 A4 R5 A5 R4 - 1 0.01761 -0.01545 -0.00911 0.00888 -0.00718 - RFO step: Lambda0=1.226517414D-07 Lambda=-3.46055394D-06. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00228944 RMS(Int)= 0.00000255 - Iteration 2 RMS(Cart)= 0.00000285 RMS(Int)= 0.00000001 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 - ITry= 1 IFail=0 DXMaxC= 6.85D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.48653 -0.00045 0.00000 -0.00091 -0.00091 2.48562 - R2 2.04691 -0.00043 0.00000 -0.00127 -0.00127 2.04564 - R3 2.80420 -0.00017 0.00000 0.00108 0.00108 2.80528 - R4 2.84145 0.00011 0.00000 0.00057 0.00057 2.84202 - R5 2.07057 -0.00034 0.00000 -0.00097 -0.00097 2.06960 - R6 2.07012 -0.00031 0.00000 -0.00097 -0.00097 2.06915 - R7 2.06196 -0.00038 0.00000 -0.00110 -0.00110 2.06087 - R8 2.07010 -0.00031 0.00000 -0.00094 -0.00094 2.06916 - R9 1.62432 -0.00018 0.00000 -0.00177 -0.00177 1.62256 - A1 2.28957 0.00005 0.00000 0.00146 0.00146 2.29102 - A2 2.05729 0.00007 0.00000 0.00161 0.00161 2.05890 - A3 1.93633 -0.00013 0.00000 -0.00306 -0.00306 1.93326 - A4 2.21033 0.00010 0.00000 0.00036 0.00036 2.21069 - A5 2.05459 -0.00001 0.00000 0.00039 0.00039 2.05498 - A6 2.01826 -0.00009 0.00000 -0.00074 -0.00074 2.01752 - A7 1.93087 0.00004 0.00000 0.00013 0.00013 1.93100 - A8 1.94713 -0.00002 0.00000 -0.00012 -0.00012 1.94701 - A9 1.93096 0.00004 0.00000 0.00003 0.00003 1.93099 - A10 1.89340 -0.00001 0.00000 0.00007 0.00007 1.89347 - A11 1.86551 -0.00004 0.00000 -0.00007 -0.00007 1.86544 - A12 1.89350 -0.00001 0.00000 -0.00004 -0.00004 1.89346 - A13 3.13079 0.00004 0.00000 0.00225 0.00225 3.13304 - A14 3.14129 0.00000 0.00000 0.00031 0.00031 3.14160 - D1 3.14122 0.00000 0.00000 0.00039 0.00039 -3.14157 - D2 -0.00034 0.00001 0.00000 0.00036 0.00036 0.00001 - D3 0.00015 -0.00000 0.00000 -0.00009 -0.00009 0.00006 - D4 -3.14142 -0.00000 0.00000 -0.00013 -0.00013 -3.14155 - D5 -2.10746 -0.00000 0.00000 -0.00236 -0.00236 -2.10982 - D6 0.00204 -0.00000 0.00000 -0.00226 -0.00226 -0.00022 - D7 2.11174 -0.00001 0.00000 -0.00237 -0.00237 2.10937 - D8 1.03410 -0.00000 0.00000 -0.00232 -0.00232 1.03178 - D9 -3.13958 -0.00000 0.00000 -0.00222 -0.00222 3.14139 - D10 -1.02988 -0.00001 0.00000 -0.00233 -0.00233 -1.03222 - Item Value Threshold Converged? - Maximum Force 0.000453 0.000015 NO - RMS Force 0.000171 0.000010 NO - Maximum Displacement 0.006846 0.000060 NO - RMS Displacement 0.002289 0.000040 NO - Predicted change in Energy=-1.668951D-06 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:28:12 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.758934 0.347975 0.287825 - 2 6 0 0.038751 0.040034 -0.768876 - 3 6 0 -1.450372 -0.166070 -0.811727 - 4 1 0 0.561037 -0.082630 -1.723652 - 5 1 0 1.822589 0.512355 0.403721 - 6 1 0 0.056063 0.515378 1.584612 - 7 1 0 -0.356858 0.610696 2.331366 - 8 1 0 -1.690464 -1.173756 -1.166460 - 9 1 0 -1.902338 -0.028635 0.171212 - 10 1 0 -1.917276 0.536446 -1.509859 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.315336 0.000000 - 3 C 2.520772 1.503930 0.000000 - 4 H 2.066549 1.095183 2.210054 0.000000 - 5 H 1.082504 2.186355 3.556663 2.543863 0.000000 - 6 H 1.484490 2.401075 2.911385 3.399592 2.124884 - 7 H 2.343091 3.177053 3.417335 4.215022 2.911267 - 8 H 3.229576 2.149778 1.094947 2.563255 4.201188 - 9 H 2.690317 2.157848 1.090564 3.108318 3.771182 - 10 H 3.229441 2.149773 1.094950 2.563395 4.201067 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 0.858621 0.000000 - 8 H 3.670412 4.146994 0.000000 - 9 H 2.475679 2.731945 1.773571 0.000000 - 10 H 3.670186 4.146737 1.759022 1.773567 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 1.68D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.230885 -0.116408 -0.000012 - 2 6 0 -0.003220 -0.571483 0.000012 - 3 6 0 -1.263158 0.249712 -0.000003 - 4 1 0 -0.146173 -1.657296 0.000036 - 5 1 0 2.182275 -0.632811 -0.000021 - 6 1 0 1.430420 1.354611 0.000016 - 7 1 0 1.538550 2.206396 0.000029 - 8 1 0 -1.873666 0.019834 0.879398 - 9 1 0 -1.044992 1.318231 0.000183 - 10 1 0 -1.873456 0.020108 -0.879624 - --------------------------------------------------------------------- - Rotational constants (GHZ): 28.5247433 8.9409261 7.1056962 - Leave Link 202 at Sat Jun 26 11:28:12 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 74.3360800423 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:28:13 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.13D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:28:13 2021, MaxMem= 3355443200 cpu: 1.8 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:28:13 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 1.000000 -0.000200 0.000056 0.000488 Ang= -0.06 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7620 S= 0.5060 - Leave Link 401 at Sat Jun 26 11:28:13 2021, MaxMem= 3355443200 cpu: 0.4 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -118.427330084007 - DIIS: error= 9.32D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.427330084007 IErMin= 1 ErrMin= 9.32D-05 - ErrMax= 9.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-06 BMatP= 4.92D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.573 Goal= None Shift= 0.000 - Gap= 0.625 Goal= None Shift= 0.000 - RMSDP=1.30D-05 MaxDP=1.82D-04 OVMax= 6.25D-04 - - Cycle 2 Pass 1 IDiag 1: - E= -118.427331861771 Delta-E= -0.000001777765 Rises=F Damp=F - DIIS: error= 3.15D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.427331861771 IErMin= 2 ErrMin= 3.15D-05 - ErrMax= 3.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-07 BMatP= 4.92D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.316D-01 0.968D+00 - Coeff: 0.316D-01 0.968D+00 - Gap= 0.225 Goal= None Shift= 0.000 - Gap= 0.180 Goal= None Shift= 0.000 - RMSDP=4.07D-06 MaxDP=8.81D-05 DE=-1.78D-06 OVMax= 1.43D-04 - - Cycle 3 Pass 1 IDiag 1: - E= -118.427331883787 Delta-E= -0.000000022016 Rises=F Damp=F - DIIS: error= 3.16D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.427331883787 IErMin= 2 ErrMin= 3.15D-05 - ErrMax= 3.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-07 BMatP= 2.31D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.202D-01 0.512D+00 0.508D+00 - Coeff: -0.202D-01 0.512D+00 0.508D+00 - Gap= 0.225 Goal= None Shift= 0.000 - Gap= 0.180 Goal= None Shift= 0.000 - RMSDP=2.16D-06 MaxDP=4.64D-05 DE=-2.20D-08 OVMax= 1.17D-04 - - Cycle 4 Pass 1 IDiag 1: - E= -118.427331942056 Delta-E= -0.000000058269 Rises=F Damp=F - DIIS: error= 1.27D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.427331942056 IErMin= 4 ErrMin= 1.27D-05 - ErrMax= 1.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-08 BMatP= 2.31D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.132D-01 0.158D+00 0.257D+00 0.599D+00 - Coeff: -0.132D-01 0.158D+00 0.257D+00 0.599D+00 - Gap= 0.225 Goal= None Shift= 0.000 - Gap= 0.180 Goal= None Shift= 0.000 - RMSDP=9.49D-07 MaxDP=2.70D-05 DE=-5.83D-08 OVMax= 5.69D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.427331947122 Delta-E= -0.000000005066 Rises=F Damp=F - DIIS: error= 6.14D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.427331947122 IErMin= 5 ErrMin= 6.14D-06 - ErrMax= 6.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-09 BMatP= 2.14D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.338D-02-0.985D-02 0.477D-01 0.362D+00 0.604D+00 - Coeff: -0.338D-02-0.985D-02 0.477D-01 0.362D+00 0.604D+00 - Gap= 0.225 Goal= None Shift= 0.000 - Gap= 0.180 Goal= None Shift= 0.000 - RMSDP=3.28D-07 MaxDP=7.76D-06 DE=-5.07D-09 OVMax= 2.16D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -118.427331948810 Delta-E= -0.000000001689 Rises=F Damp=F - DIIS: error= 1.26D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.427331948810 IErMin= 6 ErrMin= 1.26D-06 - ErrMax= 1.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-10 BMatP= 5.48D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.215D-02-0.395D-01-0.478D-01-0.423D-01 0.140D+00 0.987D+00 - Coeff: 0.215D-02-0.395D-01-0.478D-01-0.423D-01 0.140D+00 0.987D+00 - Gap= 0.225 Goal= None Shift= 0.000 - Gap= 0.180 Goal= None Shift= 0.000 - RMSDP=2.54D-07 MaxDP=7.85D-06 DE=-1.69D-09 OVMax= 1.16D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -118.427331948983 Delta-E= -0.000000000172 Rises=F Damp=F - DIIS: error= 2.39D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -118.427331948983 IErMin= 7 ErrMin= 2.39D-07 - ErrMax= 2.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.85D-12 BMatP= 2.91D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.440D-03-0.161D-02-0.510D-02-0.276D-01-0.331D-01 0.589D-01 - Coeff-Com: 0.101D+01 - Coeff: 0.440D-03-0.161D-02-0.510D-02-0.276D-01-0.331D-01 0.589D-01 - Coeff: 0.101D+01 - Gap= 0.225 Goal= None Shift= 0.000 - Gap= 0.180 Goal= None Shift= 0.000 - RMSDP=3.83D-08 MaxDP=1.05D-06 DE=-1.72D-10 OVMax= 2.51D-06 - - Cycle 8 Pass 1 IDiag 1: - E= -118.427331948991 Delta-E= -0.000000000008 Rises=F Damp=F - DIIS: error= 1.37D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -118.427331948991 IErMin= 8 ErrMin= 1.37D-07 - ErrMax= 1.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-12 BMatP= 8.85D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.264D-04 0.188D-02 0.157D-02-0.398D-02-0.140D-01-0.425D-01 - Coeff-Com: 0.229D+00 0.828D+00 - Coeff: -0.264D-04 0.188D-02 0.157D-02-0.398D-02-0.140D-01-0.425D-01 - Coeff: 0.229D+00 0.828D+00 - Gap= 0.225 Goal= None Shift= 0.000 - Gap= 0.180 Goal= None Shift= 0.000 - RMSDP=1.30D-08 MaxDP=3.10D-07 DE=-7.90D-12 OVMax= 9.59D-07 - - Cycle 9 Pass 1 IDiag 1: - E= -118.427331948992 Delta-E= -0.000000000001 Rises=F Damp=F - DIIS: error= 8.48D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -118.427331948992 IErMin= 9 ErrMin= 8.48D-08 - ErrMax= 8.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-13 BMatP= 1.56D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.101D-03 0.983D-03 0.153D-02 0.446D-02 0.203D-02-0.276D-01 - Coeff-Com: -0.126D+00 0.305D+00 0.839D+00 - Coeff: -0.101D-03 0.983D-03 0.153D-02 0.446D-02 0.203D-02-0.276D-01 - Coeff: -0.126D+00 0.305D+00 0.839D+00 - Gap= 0.225 Goal= None Shift= 0.000 - Gap= 0.180 Goal= None Shift= 0.000 - RMSDP=7.55D-09 MaxDP=1.93D-07 DE=-1.25D-12 OVMax= 7.71D-07 - - SCF Done: E(UB3LYP) = -118.427331949 A.U. after 9 cycles - NFock= 9 Conv=0.76D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7620 S= 0.5060 - = 0.00000000000 - KE= 1.178297057404D+02 PE=-4.222664938163D+02 EE= 1.116733760846D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7620, after 0.7501 - Leave Link 502 at Sat Jun 26 11:28:20 2021, MaxMem= 3355443200 cpu: 66.3 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:28:20 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:28:21 2021, MaxMem= 3355443200 cpu: 5.7 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:28:21 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:28:23 2021, MaxMem= 3355443200 cpu: 16.9 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-2.56853893D-01-3.64896338D-01-7.86863796D-06 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000004461 -0.000000247 0.000005709 - 2 6 -0.000006356 -0.000001490 -0.000002059 - 3 6 0.000004705 0.000000740 -0.000001572 - 4 1 0.000002515 0.000000313 -0.000005364 - 5 1 0.000008548 0.000000939 0.000000122 - 6 1 0.000006561 0.000000046 -0.000006689 - 7 1 -0.000004864 0.000000883 0.000008381 - 8 1 -0.000001313 -0.000005535 -0.000001180 - 9 1 -0.000002933 0.000001217 0.000006142 - 10 1 -0.000002402 0.000003133 -0.000003491 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000008548 RMS 0.000004185 - Leave Link 716 at Sat Jun 26 11:28:23 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000009938 RMS 0.000003630 - Search for a saddle point. - Step number 3 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 - ITU= 0 0 0 - Eigenvalues --- -0.03101 0.00162 0.01167 0.01693 0.01904 - Eigenvalues --- 0.02121 0.02348 0.04645 0.05616 0.05764 - Eigenvalues --- 0.08461 0.11024 0.12168 0.13764 0.14331 - Eigenvalues --- 0.17062 0.17853 0.30851 0.31521 0.31730 - Eigenvalues --- 0.32444 0.33397 0.34359 0.62354 - Eigenvectors required to have negative eigenvalues: - R3 R9 A1 A3 A2 - 1 -0.90700 0.40275 -0.09692 0.05755 0.03938 - R1 A4 R5 A5 R4 - 1 0.01711 -0.01586 -0.00968 0.00931 -0.00715 - RFO step: Lambda0=3.329947863D-10 Lambda= 0.00000000D+00. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00011977 RMS(Int)= 0.00000001 - Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 3.10D-04 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.48562 0.00001 0.00000 0.00001 0.00001 2.48564 - R2 2.04564 0.00001 0.00000 0.00002 0.00002 2.04566 - R3 2.80528 0.00000 0.00000 0.00011 0.00011 2.80539 - R4 2.84202 0.00000 0.00000 0.00000 0.00000 2.84202 - R5 2.06960 0.00001 0.00000 0.00002 0.00002 2.06961 - R6 2.06915 0.00001 0.00000 0.00002 0.00002 2.06917 - R7 2.06087 0.00001 0.00000 0.00002 0.00002 2.06089 - R8 2.06916 0.00001 0.00000 0.00001 0.00001 2.06917 - R9 1.62256 0.00001 0.00000 0.00000 0.00000 1.62256 - A1 2.29102 -0.00000 0.00000 -0.00001 -0.00001 2.29101 - A2 2.05890 0.00000 0.00000 0.00004 0.00004 2.05893 - A3 1.93326 -0.00000 0.00000 -0.00003 -0.00003 1.93324 - A4 2.21069 0.00000 0.00000 0.00002 0.00002 2.21071 - A5 2.05498 -0.00000 0.00000 -0.00001 -0.00001 2.05496 - A6 2.01752 -0.00000 0.00000 -0.00000 -0.00000 2.01751 - A7 1.93100 -0.00000 0.00000 -0.00001 -0.00001 1.93100 - A8 1.94701 0.00000 0.00000 0.00000 0.00000 1.94701 - A9 1.93099 -0.00000 0.00000 0.00000 0.00000 1.93100 - A10 1.89347 -0.00000 0.00000 -0.00001 -0.00001 1.89346 - A11 1.86544 0.00000 0.00000 0.00000 0.00000 1.86544 - A12 1.89346 -0.00000 0.00000 0.00000 0.00000 1.89347 - A13 3.13304 -0.00000 0.00000 -0.00004 -0.00004 3.13300 - A14 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14159 - D1 -3.14157 -0.00000 0.00000 -0.00002 -0.00002 3.14159 - D2 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 - D3 0.00006 -0.00000 0.00000 -0.00006 -0.00006 0.00000 - D4 -3.14155 -0.00000 0.00000 -0.00005 -0.00005 -3.14159 - D5 -2.10982 0.00000 0.00000 0.00024 0.00024 -2.10958 - D6 -0.00022 0.00000 0.00000 0.00023 0.00023 0.00002 - D7 2.10937 0.00000 0.00000 0.00024 0.00024 2.10961 - D8 1.03178 0.00000 0.00000 0.00023 0.00023 1.03201 - D9 3.14139 0.00000 0.00000 0.00022 0.00022 -3.14158 - D10 -1.03222 0.00000 0.00000 0.00023 0.00023 -1.03198 - Item Value Threshold Converged? - Maximum Force 0.000010 0.000015 YES - RMS Force 0.000004 0.000010 YES - Maximum Displacement 0.000310 0.000060 NO - RMS Displacement 0.000120 0.000040 NO - Predicted change in Energy=-9.065142D-10 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:28:23 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.758935 0.347955 0.287823 - 2 6 0 0.038736 0.040073 -0.768892 - 3 6 0 -1.450384 -0.166060 -0.811754 - 4 1 0 0.561026 -0.082523 -1.723685 - 5 1 0 1.822605 0.512328 0.403705 - 6 1 0 0.056093 0.515345 1.584698 - 7 1 0 -0.356827 0.610640 2.331457 - 8 1 0 -1.690446 -1.173820 -1.166325 - 9 1 0 -1.902387 -0.028474 0.171158 - 10 1 0 -1.917284 0.536332 -1.510023 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.315342 0.000000 - 3 C 2.520788 1.503930 0.000000 - 4 H 2.066554 1.095193 2.210061 0.000000 - 5 H 1.082517 2.186367 3.556685 2.543859 0.000000 - 6 H 1.484551 2.401160 2.911488 3.399676 2.124928 - 7 H 2.343154 3.177134 3.417441 4.215105 2.911326 - 8 H 3.229522 2.149781 1.094957 2.563339 4.201145 - 9 H 2.690343 2.157858 1.090574 3.108337 3.771222 - 10 H 3.229532 2.149781 1.094957 2.563328 4.201155 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 0.858623 0.000000 - 8 H 3.670395 4.146965 0.000000 - 9 H 2.475778 2.732054 1.773583 0.000000 - 10 H 3.670416 4.146989 1.759035 1.773584 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 6.75D-05 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.230885 -0.116434 -0.000000 - 2 6 0 -0.003237 -0.571480 -0.000000 - 3 6 0 -1.263167 0.249728 -0.000000 - 4 1 0 -0.146203 -1.657301 0.000001 - 5 1 0 2.182268 -0.632878 0.000001 - 6 1 0 1.430520 1.354633 -0.000000 - 7 1 0 1.538667 2.206418 0.000001 - 8 1 0 -1.873568 0.020004 0.879527 - 9 1 0 -1.044990 1.318256 -0.000017 - 10 1 0 -1.873585 0.019978 -0.879508 - --------------------------------------------------------------------- - Rotational constants (GHZ): 28.5240462 8.9407545 7.1055494 - Leave Link 202 at Sat Jun 26 11:28:23 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 74.3354491799 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:28:23 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.13D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:28:23 2021, MaxMem= 3355443200 cpu: 1.7 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:28:23 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 1.000000 0.000017 -0.000005 0.000010 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7620 S= 0.5060 - Leave Link 401 at Sat Jun 26 11:28:24 2021, MaxMem= 3355443200 cpu: 0.5 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -118.427331941794 - DIIS: error= 8.92D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.427331941794 IErMin= 1 ErrMin= 8.92D-06 - ErrMax= 8.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-08 BMatP= 1.89D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.573 Goal= None Shift= 0.000 - Gap= 0.625 Goal= None Shift= 0.000 - RMSDP=7.62D-07 MaxDP=9.61D-06 OVMax= 3.70D-05 - - Cycle 2 Pass 1 IDiag 1: - E= -118.427331949922 Delta-E= -0.000000008128 Rises=F Damp=F - DIIS: error= 1.18D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.427331949922 IErMin= 2 ErrMin= 1.18D-06 - ErrMax= 1.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-10 BMatP= 1.89D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.573D-01 0.106D+01 - Coeff: -0.573D-01 0.106D+01 - Gap= 0.225 Goal= None Shift= 0.000 - Gap= 0.180 Goal= None Shift= 0.000 - RMSDP=2.72D-07 MaxDP=9.59D-06 DE=-8.13D-09 OVMax= 1.24D-05 - - Cycle 3 Pass 1 IDiag 1: - E= -118.427331949990 Delta-E= -0.000000000068 Rises=F Damp=F - DIIS: error= 1.53D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.427331949990 IErMin= 2 ErrMin= 1.18D-06 - ErrMax= 1.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-10 BMatP= 3.30D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.444D-01 0.597D+00 0.447D+00 - Coeff: -0.444D-01 0.597D+00 0.447D+00 - Gap= 0.225 Goal= None Shift= 0.000 - Gap= 0.180 Goal= None Shift= 0.000 - RMSDP=1.06D-07 MaxDP=2.89D-06 DE=-6.79D-11 OVMax= 5.86D-06 - - Cycle 4 Pass 1 IDiag 1: - E= -118.427331950104 Delta-E= -0.000000000114 Rises=F Damp=F - DIIS: error= 4.94D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.427331950104 IErMin= 4 ErrMin= 4.94D-07 - ErrMax= 4.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-11 BMatP= 3.30D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.143D-01 0.163D+00 0.211D+00 0.641D+00 - Coeff: -0.143D-01 0.163D+00 0.211D+00 0.641D+00 - Gap= 0.225 Goal= None Shift= 0.000 - Gap= 0.180 Goal= None Shift= 0.000 - RMSDP=3.31D-08 MaxDP=6.59D-07 DE=-1.14D-10 OVMax= 2.18D-06 - - Cycle 5 Pass 1 IDiag 1: - E= -118.427331950111 Delta-E= -0.000000000007 Rises=F Damp=F - DIIS: error= 2.20D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.427331950111 IErMin= 5 ErrMin= 2.20D-07 - ErrMax= 2.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-12 BMatP= 2.49D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.498D-02-0.867D-01-0.361D-02 0.407D+00 0.679D+00 - Coeff: 0.498D-02-0.867D-01-0.361D-02 0.407D+00 0.679D+00 - Gap= 0.225 Goal= None Shift= 0.000 - Gap= 0.180 Goal= None Shift= 0.000 - RMSDP=2.16D-08 MaxDP=4.66D-07 DE=-7.08D-12 OVMax= 1.60D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.427331950114 Delta-E= -0.000000000003 Rises=F Damp=F - DIIS: error= 4.41D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.427331950114 IErMin= 6 ErrMin= 4.41D-08 - ErrMax= 4.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-13 BMatP= 8.61D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.219D-02-0.261D-01-0.237D-01-0.647D-01 0.118D-01 0.110D+01 - Coeff: 0.219D-02-0.261D-01-0.237D-01-0.647D-01 0.118D-01 0.110D+01 - Gap= 0.225 Goal= None Shift= 0.000 - Gap= 0.180 Goal= None Shift= 0.000 - RMSDP=1.03D-08 MaxDP=2.15D-07 DE=-3.38D-12 OVMax= 8.83D-07 - - Cycle 7 Pass 1 IDiag 1: - E= -118.427331950114 Delta-E= -0.000000000000 Rises=F Damp=F - DIIS: error= 1.81D-08 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -118.427331950114 IErMin= 7 ErrMin= 1.81D-08 - ErrMax= 1.81D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-14 BMatP= 2.80D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.304D-03 0.772D-02-0.342D-02-0.631D-01-0.847D-01 0.187D+00 - Coeff-Com: 0.957D+00 - Coeff: -0.304D-03 0.772D-02-0.342D-02-0.631D-01-0.847D-01 0.187D+00 - Coeff: 0.957D+00 - Gap= 0.225 Goal= None Shift= 0.000 - Gap= 0.180 Goal= None Shift= 0.000 - RMSDP=3.05D-09 MaxDP=4.75D-08 DE=-2.84D-13 OVMax= 3.32D-07 - - SCF Done: E(UB3LYP) = -118.427331950 A.U. after 7 cycles - NFock= 7 Conv=0.30D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7620 S= 0.5060 - = 0.00000000000 - KE= 1.178296007609D+02 PE=-4.222651614924D+02 EE= 1.116727796016D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7620, after 0.7501 - Leave Link 502 at Sat Jun 26 11:28:29 2021, MaxMem= 3355443200 cpu: 52.4 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:28:29 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:28:30 2021, MaxMem= 3355443200 cpu: 5.4 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:28:30 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:28:32 2021, MaxMem= 3355443200 cpu: 16.7 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-2.56870459D-01-3.64890777D-01 1.58459731D-06 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000000177 -0.000000026 0.000000072 - 2 6 -0.000000296 -0.000000090 -0.000000236 - 3 6 -0.000000012 -0.000000024 0.000000080 - 4 1 -0.000000198 -0.000000142 -0.000000355 - 5 1 0.000000321 0.000000027 -0.000000232 - 6 1 0.000000748 0.000000010 -0.000000496 - 7 1 0.000000208 0.000000135 0.000000488 - 8 1 -0.000000245 -0.000000126 0.000000134 - 9 1 -0.000000044 0.000000049 0.000000436 - 10 1 -0.000000306 0.000000188 0.000000110 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000000748 RMS 0.000000263 - Leave Link 716 at Sat Jun 26 11:28:32 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000000562 RMS 0.000000205 - Search for a saddle point. - Step number 4 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 4 - ITU= 0 0 0 0 - Eigenvalues --- -0.03084 0.00191 0.01166 0.01693 0.01905 - Eigenvalues --- 0.02124 0.02348 0.04619 0.05616 0.05764 - Eigenvalues --- 0.08454 0.11024 0.12168 0.13757 0.14331 - Eigenvalues --- 0.17045 0.17826 0.30849 0.31521 0.31728 - Eigenvalues --- 0.32444 0.33375 0.34313 0.62316 - Eigenvectors required to have negative eigenvalues: - R3 R9 A1 A3 A2 - 1 -0.90719 0.40214 -0.09691 0.05901 0.03790 - R1 A4 R5 A5 R4 - 1 0.01689 -0.01617 -0.00987 0.00937 -0.00721 - RFO step: Lambda0=2.043264863D-12 Lambda= 0.00000000D+00. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00001319 RMS(Int)= 0.00000000 - Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 3.91D-05 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.48564 0.00000 0.00000 0.00000 0.00000 2.48564 - R2 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 - R3 2.80539 -0.00000 0.00000 0.00001 0.00001 2.80540 - R4 2.84202 0.00000 0.00000 0.00000 0.00000 2.84202 - R5 2.06961 0.00000 0.00000 0.00000 0.00000 2.06961 - R6 2.06917 0.00000 0.00000 0.00000 0.00000 2.06917 - R7 2.06089 0.00000 0.00000 0.00000 0.00000 2.06089 - R8 2.06917 0.00000 0.00000 0.00000 0.00000 2.06917 - R9 1.62256 0.00000 0.00000 -0.00000 -0.00000 1.62256 - A1 2.29101 -0.00000 0.00000 0.00000 0.00000 2.29101 - A2 2.05893 0.00000 0.00000 0.00001 0.00001 2.05894 - A3 1.93324 -0.00000 0.00000 -0.00001 -0.00001 1.93323 - A4 2.21071 0.00000 0.00000 0.00000 0.00000 2.21071 - A5 2.05496 -0.00000 0.00000 -0.00000 -0.00000 2.05496 - A6 2.01751 -0.00000 0.00000 -0.00000 -0.00000 2.01751 - A7 1.93100 -0.00000 0.00000 0.00000 0.00000 1.93100 - A8 1.94701 0.00000 0.00000 0.00000 0.00000 1.94701 - A9 1.93100 -0.00000 0.00000 -0.00000 -0.00000 1.93100 - A10 1.89346 0.00000 0.00000 0.00000 0.00000 1.89347 - A11 1.86544 0.00000 0.00000 0.00000 0.00000 1.86544 - A12 1.89347 0.00000 0.00000 -0.00000 -0.00000 1.89347 - A13 3.13300 0.00000 0.00000 0.00001 0.00001 3.13300 - A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 - D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D3 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 - D4 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 - D5 -2.10958 -0.00000 0.00000 -0.00002 -0.00002 -2.10960 - D6 0.00002 -0.00000 0.00000 -0.00002 -0.00002 -0.00000 - D7 2.10961 -0.00000 0.00000 -0.00002 -0.00002 2.10959 - D8 1.03201 -0.00000 0.00000 -0.00002 -0.00002 1.03200 - D9 -3.14158 -0.00000 0.00000 -0.00002 -0.00002 3.14159 - D10 -1.03198 -0.00000 0.00000 -0.00002 -0.00002 -1.03200 - Item Value Threshold Converged? - Maximum Force 0.000001 0.000015 YES - RMS Force 0.000000 0.000010 YES - Maximum Displacement 0.000039 0.000060 YES - RMS Displacement 0.000013 0.000040 YES - Predicted change in Energy=-6.822744D-12 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.3153 -DE/DX = 0.0 ! - ! R2 R(1,5) 1.0825 -DE/DX = 0.0 ! - ! R3 R(1,6) 1.4846 -DE/DX = 0.0 ! - ! R4 R(2,3) 1.5039 -DE/DX = 0.0 ! - ! R5 R(2,4) 1.0952 -DE/DX = 0.0 ! - ! R6 R(3,8) 1.095 -DE/DX = 0.0 ! - ! R7 R(3,9) 1.0906 -DE/DX = 0.0 ! - ! R8 R(3,10) 1.095 -DE/DX = 0.0 ! - ! R9 R(6,7) 0.8586 -DE/DX = 0.0 ! - ! A1 A(2,1,5) 131.2654 -DE/DX = 0.0 ! - ! A2 A(2,1,6) 117.9682 -DE/DX = 0.0 ! - ! A3 A(5,1,6) 110.7664 -DE/DX = 0.0 ! - ! A4 A(1,2,3) 126.6642 -DE/DX = 0.0 ! - ! A5 A(1,2,4) 117.7407 -DE/DX = 0.0 ! - ! A6 A(3,2,4) 115.5951 -DE/DX = 0.0 ! - ! A7 A(2,3,8) 110.6379 -DE/DX = 0.0 ! - ! A8 A(2,3,9) 111.5556 -DE/DX = 0.0 ! - ! A9 A(2,3,10) 110.6379 -DE/DX = 0.0 ! - ! A10 A(8,3,9) 108.4875 -DE/DX = 0.0 ! - ! A11 A(8,3,10) 106.882 -DE/DX = 0.0 ! - ! A12 A(9,3,10) 108.4876 -DE/DX = 0.0 ! - ! A13 L(1,6,7,9,-1) 179.5076 -DE/DX = 0.0 ! - ! A14 L(1,6,7,9,-2) 179.9999 -DE/DX = 0.0 ! - ! D1 D(5,1,2,3) -180.0001 -DE/DX = 0.0 ! - ! D2 D(5,1,2,4) -0.0001 -DE/DX = 0.0 ! - ! D3 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! - ! D4 D(6,1,2,4) -179.9999 -DE/DX = 0.0 ! - ! D5 D(1,2,3,8) -120.8699 -DE/DX = 0.0 ! - ! D6 D(1,2,3,9) 0.001 -DE/DX = 0.0 ! - ! D7 D(1,2,3,10) 120.8719 -DE/DX = 0.0 ! - ! D8 D(4,2,3,8) 59.1301 -DE/DX = 0.0 ! - ! D9 D(4,2,3,9) 180.0009 -DE/DX = 0.0 ! - ! D10 D(4,2,3,10) -59.1282 -DE/DX = 0.0 ! - -------------------------------------------------------------------------------- - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Largest change from initial coordinates is atom 7 0.016 Angstoms. - Leave Link 103 at Sat Jun 26 11:28:32 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.758935 0.347955 0.287823 - 2 6 0 0.038736 0.040073 -0.768892 - 3 6 0 -1.450384 -0.166060 -0.811754 - 4 1 0 0.561026 -0.082523 -1.723685 - 5 1 0 1.822605 0.512328 0.403705 - 6 1 0 0.056093 0.515345 1.584698 - 7 1 0 -0.356827 0.610640 2.331457 - 8 1 0 -1.690446 -1.173820 -1.166325 - 9 1 0 -1.902387 -0.028474 0.171158 - 10 1 0 -1.917284 0.536332 -1.510023 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.315342 0.000000 - 3 C 2.520788 1.503930 0.000000 - 4 H 2.066554 1.095193 2.210061 0.000000 - 5 H 1.082517 2.186367 3.556685 2.543859 0.000000 - 6 H 1.484551 2.401160 2.911488 3.399676 2.124928 - 7 H 2.343154 3.177134 3.417441 4.215105 2.911326 - 8 H 3.229522 2.149781 1.094957 2.563339 4.201145 - 9 H 2.690343 2.157858 1.090574 3.108337 3.771222 - 10 H 3.229532 2.149781 1.094957 2.563328 4.201155 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 0.858623 0.000000 - 8 H 3.670395 4.146965 0.000000 - 9 H 2.475778 2.732054 1.773583 0.000000 - 10 H 3.670416 4.146989 1.759035 1.773584 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 2.00D-15 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.230885 -0.116434 -0.000000 - 2 6 0 -0.003237 -0.571480 -0.000000 - 3 6 0 -1.263167 0.249728 -0.000000 - 4 1 0 -0.146203 -1.657301 0.000001 - 5 1 0 2.182268 -0.632878 0.000001 - 6 1 0 1.430520 1.354633 -0.000000 - 7 1 0 1.538667 2.206418 0.000001 - 8 1 0 -1.873568 0.020004 0.879527 - 9 1 0 -1.044990 1.318256 -0.000017 - 10 1 0 -1.873585 0.019978 -0.879508 - --------------------------------------------------------------------- - Rotational constants (GHZ): 28.5240462 8.9407545 7.1055494 - Leave Link 202 at Sat Jun 26 11:28:32 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -10.18667 -10.18489 -10.17383 -0.79884 -0.69650 - Alpha occ. eigenvalues -- -0.56192 -0.48633 -0.45204 -0.42116 -0.39297 - Alpha occ. eigenvalues -- -0.38396 -0.27532 -0.21846 - Alpha virt. eigenvalues -- 0.00636 0.04978 0.07539 0.10486 0.11360 - Alpha virt. eigenvalues -- 0.11590 0.14505 0.22238 0.27498 0.28813 - Alpha virt. eigenvalues -- 0.30454 0.32470 0.35419 0.39641 0.42538 - Alpha virt. eigenvalues -- 0.44122 0.46249 0.50890 0.54567 0.56238 - Alpha virt. eigenvalues -- 0.58063 0.59945 0.61257 0.66595 0.70308 - Alpha virt. eigenvalues -- 0.79201 0.83652 0.89879 0.95558 1.02692 - Alpha virt. eigenvalues -- 1.07854 1.17403 1.24382 1.26879 1.31808 - Alpha virt. eigenvalues -- 1.37161 1.37638 1.45079 1.47862 1.49819 - Alpha virt. eigenvalues -- 1.52198 1.55912 1.64950 1.67720 1.69778 - Alpha virt. eigenvalues -- 1.72885 1.74350 1.83966 1.84709 1.86887 - Alpha virt. eigenvalues -- 1.97795 2.00320 2.03987 2.11228 2.15418 - Alpha virt. eigenvalues -- 2.24296 2.25934 2.30830 2.31757 2.37037 - Alpha virt. eigenvalues -- 2.40514 2.43332 2.44162 2.46376 2.52751 - Alpha virt. eigenvalues -- 2.59050 2.63055 2.66703 2.70715 2.81547 - Alpha virt. eigenvalues -- 2.85024 2.87817 2.96951 3.13487 3.47743 - Alpha virt. eigenvalues -- 3.77428 3.77572 3.82269 3.93092 4.24944 - Alpha virt. eigenvalues -- 23.59204 23.91277 24.32119 - Beta occ. eigenvalues -- -10.18615 -10.17393 -10.17324 -0.79121 -0.68550 - Beta occ. eigenvalues -- -0.54498 -0.47662 -0.42511 -0.42165 -0.38429 - Beta occ. eigenvalues -- -0.37588 -0.26760 - Beta virt. eigenvalues -- -0.08769 0.01449 0.05148 0.07751 0.10896 - Beta virt. eigenvalues -- 0.11369 0.11954 0.16065 0.22819 0.28511 - Beta virt. eigenvalues -- 0.29004 0.30492 0.33347 0.36057 0.39985 - Beta virt. eigenvalues -- 0.43028 0.45576 0.48271 0.51096 0.54698 - Beta virt. eigenvalues -- 0.56821 0.58132 0.60481 0.62490 0.66659 - Beta virt. eigenvalues -- 0.71860 0.80306 0.83999 0.91026 0.96054 - Beta virt. eigenvalues -- 1.03748 1.08940 1.18216 1.26585 1.30806 - Beta virt. eigenvalues -- 1.34732 1.37296 1.38859 1.45043 1.48353 - Beta virt. eigenvalues -- 1.49854 1.52759 1.56641 1.65812 1.68929 - Beta virt. eigenvalues -- 1.70746 1.73644 1.74827 1.85712 1.86921 - Beta virt. eigenvalues -- 1.88110 1.98834 2.00626 2.04631 2.12091 - Beta virt. eigenvalues -- 2.16741 2.25081 2.26793 2.31363 2.32067 - Beta virt. eigenvalues -- 2.37170 2.42608 2.43399 2.46094 2.47816 - Beta virt. eigenvalues -- 2.52762 2.59689 2.63894 2.67475 2.71710 - Beta virt. eigenvalues -- 2.83478 2.86116 2.88013 2.98720 3.13800 - Beta virt. eigenvalues -- 3.48481 3.77582 3.80256 3.82419 3.93706 - Beta virt. eigenvalues -- 4.25638 23.59857 23.91341 24.32770 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 C 5.228050 0.652801 -0.067632 -0.036921 0.379408 0.156078 - 2 C 0.652801 4.891090 0.362136 0.397424 -0.029349 -0.024587 - 3 C -0.067632 0.362136 4.827330 -0.050346 0.006720 -0.010322 - 4 H -0.036921 0.397424 -0.050346 0.587047 -0.010260 0.004350 - 5 H 0.379408 -0.029349 0.006720 -0.010260 0.541929 -0.022453 - 6 H 0.156078 -0.024587 -0.010322 0.004350 -0.022453 0.554034 - 7 H -0.128841 0.002983 0.004311 -0.001670 0.008355 0.267664 - 8 H 0.000689 -0.034436 0.398010 -0.002420 -0.000370 0.000498 - 9 H -0.004005 -0.037533 0.411992 0.006388 0.000156 0.001708 - 10 H 0.000690 -0.034436 0.398010 -0.002420 -0.000370 0.000498 - 7 8 9 10 - 1 C -0.128841 0.000689 -0.004005 0.000690 - 2 C 0.002983 -0.034436 -0.037533 -0.034436 - 3 C 0.004311 0.398010 0.411992 0.398010 - 4 H -0.001670 -0.002420 0.006388 -0.002420 - 5 H 0.008355 -0.000370 0.000156 -0.000370 - 6 H 0.267664 0.000498 0.001708 0.000498 - 7 H 0.908144 -0.000200 -0.000050 -0.000200 - 8 H -0.000200 0.577950 -0.026409 -0.032133 - 9 H -0.000050 -0.026409 0.552288 -0.026409 - 10 H -0.000200 -0.032133 -0.026409 0.577950 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 C 0.922728 -0.040784 -0.016608 -0.012094 -0.034314 0.042226 - 2 C -0.040784 -0.102842 0.010326 0.006362 0.008349 -0.001315 - 3 C -0.016608 0.010326 0.051840 -0.019296 0.002221 -0.000787 - 4 H -0.012094 0.006362 -0.019296 0.091896 -0.008156 0.001023 - 5 H -0.034314 0.008349 0.002221 -0.008156 0.034396 -0.000901 - 6 H 0.042226 -0.001315 -0.000787 0.001023 -0.000901 -0.133076 - 7 H -0.155773 0.008201 0.005682 -0.002255 0.013045 -0.029996 - 8 H 0.000426 0.001856 -0.002140 0.000787 -0.000056 0.000028 - 9 H 0.003332 0.001069 -0.003579 0.000639 -0.000181 0.000412 - 10 H 0.000426 0.001855 -0.002140 0.000787 -0.000056 0.000028 - 7 8 9 10 - 1 C -0.155773 0.000426 0.003332 0.000426 - 2 C 0.008201 0.001856 0.001069 0.001855 - 3 C 0.005682 -0.002140 -0.003579 -0.002140 - 4 H -0.002255 0.000787 0.000639 0.000787 - 5 H 0.013045 -0.000056 -0.000181 -0.000056 - 6 H -0.029996 0.000028 0.000412 0.000028 - 7 H 0.591839 -0.000233 -0.002979 -0.000233 - 8 H -0.000233 -0.005360 0.000500 0.001143 - 9 H -0.002979 0.000500 -0.000758 0.000500 - 10 H -0.000233 0.001143 0.000500 -0.005360 - Mulliken charges and spin densities: - 1 2 - 1 C -0.180317 0.709567 - 2 C -0.146093 -0.106922 - 3 C -0.280208 0.025521 - 4 H 0.108828 0.059694 - 5 H 0.126234 0.014347 - 6 H 0.072534 -0.122359 - 7 H -0.060495 0.427296 - 8 H 0.118822 -0.003050 - 9 H 0.121874 -0.001045 - 10 H 0.118821 -0.003049 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 C -0.042044 1.028852 - 2 C -0.037265 -0.047228 - 3 C 0.079309 0.018376 - Electronic spatial extent (au): = 232.6044 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -0.6529 Y= -0.9275 Z= 0.0000 Tot= 1.1342 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -20.2528 YY= -22.0579 ZZ= -23.0629 - XY= -1.3377 XZ= 0.0000 YZ= -0.0000 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 1.5384 YY= -0.2667 ZZ= -1.2717 - XY= -1.3377 XZ= 0.0000 YZ= -0.0000 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= -0.4121 YYY= -7.4180 ZZZ= 0.0000 XYY= -3.1756 - XXY= -4.5120 XXZ= 0.0000 XZZ= -3.2437 YZZ= -0.8874 - YYZ= -0.0000 XYZ= -0.0000 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -200.0352 YYYY= -107.8776 ZZZZ= -32.6345 XXXY= -11.6533 - XXXZ= 0.0001 YYYX= -10.4005 YYYZ= -0.0000 ZZZX= -0.0001 - ZZZY= 0.0000 XXYY= -56.1298 XXZZ= -39.9188 YYZZ= -24.3446 - XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.1286 - N-N= 7.433544917993D+01 E-N=-4.222651616370D+02 KE= 1.178296007609D+02 - Isotropic Fermi Contact Couplings - Atom a.u. MegaHertz Gauss 10(-4) cm-1 - 1 C(13) 0.27561 309.83320 110.55618 103.34923 - 2 C(13) -0.00515 -5.78488 -2.06419 -1.92963 - 3 C(13) 0.02111 23.73245 8.46833 7.91629 - 4 H(1) 0.02537 113.41093 40.46784 37.82982 - 5 H(1) 0.00799 35.70029 12.73875 11.90833 - 6 H(1) -0.03274 -146.33468 -52.21585 -48.81200 - 7 H(1) 0.13841 618.68830 220.76336 206.37220 - 8 H(1) -0.00191 -8.54022 -3.04736 -2.84871 - 9 H(1) -0.00004 -0.15672 -0.05592 -0.05228 - 10 H(1) -0.00191 -8.53999 -3.04728 -2.84863 - -------------------------------------------------------- - Center ---- Spin Dipole Couplings ---- - 3XX-RR 3YY-RR 3ZZ-RR - -------------------------------------------------------- - 1 Atom -0.430509 0.745439 -0.314930 - 2 Atom 0.087094 0.032814 -0.119908 - 3 Atom 0.024380 -0.002514 -0.021866 - 4 Atom 0.006392 0.001964 -0.008357 - 5 Atom 0.040849 0.003347 -0.044196 - 6 Atom -0.103182 0.208822 -0.105640 - 7 Atom 0.000046 -0.000361 0.000316 - 8 Atom 0.005009 -0.002987 -0.002022 - 9 Atom 0.009944 -0.001500 -0.008444 - 10 Atom 0.005010 -0.002987 -0.002022 - -------------------------------------------------------- - XY XZ YZ - -------------------------------------------------------- - 1 Atom 0.137753 -0.000000 -0.000001 - 2 Atom 0.039707 -0.000000 -0.000000 - 3 Atom -0.020635 -0.000000 0.000000 - 4 Atom 0.005939 -0.000000 0.000000 - 5 Atom -0.030424 0.000000 -0.000000 - 6 Atom 0.042022 0.000000 0.000000 - 7 Atom -0.000310 -0.000000 -0.000000 - 8 Atom 0.000758 -0.003774 -0.000415 - 9 Atom -0.002512 0.000000 -0.000000 - 10 Atom 0.000758 0.003773 0.000415 - -------------------------------------------------------- - - - --------------------------------------------------------------------------------- - Anisotropic Spin Dipole Couplings in Principal Axis System - --------------------------------------------------------------------------------- - - Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes - - Baa -0.4464 -59.907 -21.376 -19.983 0.9934 -0.1148 0.0000 - 1 C(13) Bbb -0.3149 -42.261 -15.080 -14.097 -0.0000 0.0000 1.0000 - Bcc 0.7614 102.167 36.456 34.079 0.1148 0.9934 -0.0000 - - Baa -0.1199 -16.091 -5.741 -5.367 0.0000 0.0000 1.0000 - 2 C(13) Bbb 0.0119 1.591 0.568 0.531 -0.4668 0.8844 -0.0000 - Bcc 0.1081 14.499 5.174 4.836 0.8844 0.4668 -0.0000 - - Baa -0.0219 -2.934 -1.047 -0.979 0.0000 -0.0000 1.0000 - 3 C(13) Bbb -0.0137 -1.838 -0.656 -0.613 0.4765 0.8792 0.0000 - Bcc 0.0356 4.772 1.703 1.592 0.8792 -0.4765 -0.0000 - - Baa -0.0084 -4.459 -1.591 -1.487 0.0000 -0.0000 1.0000 - 4 H(1) Bbb -0.0022 -1.152 -0.411 -0.384 -0.5704 0.8214 0.0000 - Bcc 0.0105 5.611 2.002 1.872 0.8214 0.5704 -0.0000 - - Baa -0.0442 -23.581 -8.414 -7.866 -0.0000 0.0000 1.0000 - 5 H(1) Bbb -0.0136 -7.278 -2.597 -2.428 0.4875 0.8731 0.0000 - Bcc 0.0578 30.859 11.011 10.293 0.8731 -0.4875 0.0000 - - Baa -0.1087 -58.020 -20.703 -19.353 0.9914 -0.1312 0.0000 - 6 H(1) Bbb -0.1056 -56.364 -20.112 -18.801 -0.0000 -0.0000 1.0000 - Bcc 0.2144 114.384 40.815 38.154 0.1312 0.9914 0.0000 - - Baa -0.0005 -0.282 -0.101 -0.094 0.4748 0.8801 0.0000 - 7 H(1) Bbb 0.0002 0.113 0.040 0.038 0.8801 -0.4748 -0.0000 - Bcc 0.0003 0.168 0.060 0.056 0.0000 -0.0000 1.0000 - - Baa -0.0037 -1.960 -0.699 -0.654 0.3861 0.1261 0.9138 - 8 H(1) Bbb -0.0031 -1.629 -0.581 -0.543 -0.1308 0.9881 -0.0811 - Bcc 0.0067 3.589 1.281 1.197 0.9131 0.0882 -0.3980 - - Baa -0.0084 -4.505 -1.608 -1.503 -0.0000 0.0000 1.0000 - 9 H(1) Bbb -0.0020 -1.082 -0.386 -0.361 0.2054 0.9787 -0.0000 - Bcc 0.0105 5.587 1.994 1.864 0.9787 -0.2054 0.0000 - - Baa -0.0037 -1.960 -0.699 -0.654 -0.3861 -0.1261 0.9138 - 10 H(1) Bbb -0.0031 -1.629 -0.581 -0.543 -0.1308 0.9881 0.0811 - Bcc 0.0067 3.589 1.281 1.197 0.9131 0.0882 0.3980 - - - --------------------------------------------------------------------------------- - - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Sat Jun 26 11:28:32 2021, MaxMem= 3355443200 cpu: 4.1 - (Enter /Local/ce_dana/g09/l9999.exe) - - Test job not archived. - 1\1\GINC-TECH-WN018\FTS\UB3LYP\6-311G(2d,d,p)\C3H7(2)\ALONGD\26-Jun-20 - 21\0\\#P opt=(ts, calcfc, noeigentest, maxcycles=100, tight, maxstep=5 - ) guess=read cbs-qb3 scf=(tight, direct) integral=(grid=ultrafine, Acc - 2E=12) IOp(2/9=2000) scf=xqc\\TS0\\0,2\C,0.7589346795,0.3479552504,0.2 - 878227628\C,0.038735651,0.0400727678,-0.7688920355\C,-1.4503841792,-0. - 1660601616,-0.8117536655\H,0.5610258317,-0.082522885,-1.7236851471\H,1 - .8226054328,0.5123277932,0.403704699\H,0.0560925485,0.5153446106,1.584 - 6975647\H,-0.3568268913,0.6106397905,2.3314571765\H,-1.6904461688,-1.1 - 738202628,-1.166325151\H,-1.9023873168,-0.0284742795,0.1711579661\H,-1 - .9172835874,0.5363323766,-1.5100231701\\Version=ES64L-G09RevD.01\State - =2-A\HF=-118.427332\S2=0.762017\S2-1=0.\S2A=0.750093\RMSD=3.045e-09\RM - SF=2.629e-07\Dipole=0.0085056,-0.0868177,-0.4376278\Quadrupole=1.58039 - 37,-0.8770397,-0.703354,0.3885962,0.2665461,0.0840099\PG=C01 [X(C3H7)] - \\@ - - - WE THE UNWILLING - LED BY THE UNQUALIFIED - HAVE BEEN DOING THE UNBELIEVABLE SO LONG WITH SO LITTLE - THAT WE NOW ATTEMPT THE IMPOSSIBLE WITH NOTHING. - - -- ANONYMOUS - Leave Link 9999 at Sat Jun 26 11:28:33 2021, MaxMem= 3355443200 cpu: 0.1 - Job cpu time: 0 days 0 hours 14 minutes 44.0 seconds. - File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 4 Scr= 1 - Normal termination of Gaussian 09 at Sat Jun 26 11:28:33 2021. - (Enter /Local/ce_dana/g09/l1.exe) - Link1: Proceeding to internal job step number 2. - -------------------------------------------------------------- - #P Geom=AllCheck Guess=TCheck SCRF=Check Test B3LYP/CBSB7 Freq - -------------------------------------------------------------- - 1/5=1,6=100,7=10,8=5,10=4,11=1,29=7,30=1,38=1,40=1/1,3; - 2/12=2,40=1/2; - 3/5=4,6=6,7=700,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=-2,140=1/1,2,3; - 4/5=101/1; - 5/5=2,8=3,13=1,32=2,87=12,98=1/2,8; - 8/6=4,10=90,11=11,87=12/1; - 11/6=1,8=1,9=11,15=111,16=1,87=12/1,2,10; - 10/6=1,87=12/2; - 6/7=2,8=2,9=2,10=2,18=1,28=1/1; - 7/8=1,10=1,25=1,87=12/1,2,3,16; - 1/5=1,6=100,7=10,8=5,10=4,11=1,30=1/3; - 99//99; - Leave Link 1 at Sat Jun 26 11:28:33 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l101.exe) - Structure from the checkpoint file: "check.chk" - --- - TS0 - --- - Charge = 0 Multiplicity = 2 - Redundant internal coordinates found in file. - C,0,0.7589346795,0.3479552504,0.2878227628 - C,0,0.038735651,0.0400727678,-0.7688920355 - C,0,-1.4503841792,-0.1660601616,-0.8117536655 - H,0,0.5610258317,-0.082522885,-1.7236851471 - H,0,1.8226054328,0.5123277932,0.403704699 - H,0,0.0560925485,0.5153446106,1.5846975647 - H,0,-0.3568268913,0.6106397905,2.3314571765 - H,0,-1.6904461688,-1.1738202628,-1.166325151 - H,0,-1.9023873168,-0.0284742795,0.1711579661 - H,0,-1.9172835874,0.5363323766,-1.5100231701 - Recover connectivity data from disk. - NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 12 12 12 1 1 1 1 1 1 1 - AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 0 1 1 1 1 1 1 1 - AtZEff= -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Sat Jun 26 11:28:33 2021, MaxMem= 3355443200 cpu: 0.8 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Initialization pass. - ---------------------------- - ! Initial Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.3153 calculate D2E/DX2 analytically ! - ! R2 R(1,5) 1.0825 calculate D2E/DX2 analytically ! - ! R3 R(1,6) 1.4846 calculate D2E/DX2 analytically ! - ! R4 R(2,3) 1.5039 calculate D2E/DX2 analytically ! - ! R5 R(2,4) 1.0952 calculate D2E/DX2 analytically ! - ! R6 R(3,8) 1.095 calculate D2E/DX2 analytically ! - ! R7 R(3,9) 1.0906 calculate D2E/DX2 analytically ! - ! R8 R(3,10) 1.095 calculate D2E/DX2 analytically ! - ! R9 R(6,7) 0.8586 calculate D2E/DX2 analytically ! - ! A1 A(2,1,5) 131.2654 calculate D2E/DX2 analytically ! - ! A2 A(2,1,6) 117.9682 calculate D2E/DX2 analytically ! - ! A3 A(5,1,6) 110.7664 calculate D2E/DX2 analytically ! - ! A4 A(1,2,3) 126.6642 calculate D2E/DX2 analytically ! - ! A5 A(1,2,4) 117.7407 calculate D2E/DX2 analytically ! - ! A6 A(3,2,4) 115.5951 calculate D2E/DX2 analytically ! - ! A7 A(2,3,8) 110.6379 calculate D2E/DX2 analytically ! - ! A8 A(2,3,9) 111.5556 calculate D2E/DX2 analytically ! - ! A9 A(2,3,10) 110.6379 calculate D2E/DX2 analytically ! - ! A10 A(8,3,9) 108.4875 calculate D2E/DX2 analytically ! - ! A11 A(8,3,10) 106.882 calculate D2E/DX2 analytically ! - ! A12 A(9,3,10) 108.4876 calculate D2E/DX2 analytically ! - ! A13 L(1,6,7,9,-1) 179.5076 calculate D2E/DX2 analytically ! - ! A14 L(1,6,7,9,-2) 179.9999 calculate D2E/DX2 analytically ! - ! D1 D(5,1,2,3) 179.9999 calculate D2E/DX2 analytically ! - ! D2 D(5,1,2,4) -0.0001 calculate D2E/DX2 analytically ! - ! D3 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! - ! D4 D(6,1,2,4) -179.9999 calculate D2E/DX2 analytically ! - ! D5 D(1,2,3,8) -120.8699 calculate D2E/DX2 analytically ! - ! D6 D(1,2,3,9) 0.001 calculate D2E/DX2 analytically ! - ! D7 D(1,2,3,10) 120.8719 calculate D2E/DX2 analytically ! - ! D8 D(4,2,3,8) 59.1301 calculate D2E/DX2 analytically ! - ! D9 D(4,2,3,9) -179.9991 calculate D2E/DX2 analytically ! - ! D10 D(4,2,3,10) -59.1282 calculate D2E/DX2 analytically ! - -------------------------------------------------------------------------------- - Trust Radius=5.00D-02 FncErr=1.00D-07 GrdErr=1.00D-07 - Number of steps in this run= 2 maximum allowed number of steps= 2. - Search for a saddle point of order 1. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:28:34 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.758935 0.347955 0.287823 - 2 6 0 0.038736 0.040073 -0.768892 - 3 6 0 -1.450384 -0.166060 -0.811754 - 4 1 0 0.561026 -0.082523 -1.723685 - 5 1 0 1.822605 0.512328 0.403705 - 6 1 0 0.056093 0.515345 1.584698 - 7 1 0 -0.356827 0.610640 2.331457 - 8 1 0 -1.690446 -1.173820 -1.166325 - 9 1 0 -1.902387 -0.028474 0.171158 - 10 1 0 -1.917284 0.536332 -1.510023 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.315342 0.000000 - 3 C 2.520788 1.503930 0.000000 - 4 H 2.066554 1.095193 2.210061 0.000000 - 5 H 1.082517 2.186367 3.556685 2.543859 0.000000 - 6 H 1.484551 2.401160 2.911488 3.399676 2.124928 - 7 H 2.343154 3.177134 3.417441 4.215105 2.911326 - 8 H 3.229522 2.149781 1.094957 2.563339 4.201145 - 9 H 2.690343 2.157858 1.090574 3.108337 3.771222 - 10 H 3.229532 2.149781 1.094957 2.563328 4.201155 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 0.858623 0.000000 - 8 H 3.670395 4.146965 0.000000 - 9 H 2.475778 2.732054 1.773583 0.000000 - 10 H 3.670416 4.146989 1.759035 1.773584 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 6.56D-16 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.230885 -0.116434 -0.000000 - 2 6 0 -0.003237 -0.571480 -0.000000 - 3 6 0 -1.263167 0.249728 -0.000000 - 4 1 0 -0.146203 -1.657301 0.000001 - 5 1 0 2.182268 -0.632878 0.000001 - 6 1 0 1.430520 1.354633 -0.000000 - 7 1 0 1.538667 2.206418 0.000001 - 8 1 0 -1.873568 0.020004 0.879527 - 9 1 0 -1.044990 1.318256 -0.000017 - 10 1 0 -1.873585 0.019978 -0.879508 - --------------------------------------------------------------------- - Rotational constants (GHZ): 28.5240462 8.9407545 7.1055494 - Leave Link 202 at Sat Jun 26 11:28:34 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 74.3354491799 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:28:34 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.13D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:28:34 2021, MaxMem= 3355443200 cpu: 1.8 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:28:34 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7620 S= 0.5060 - Leave Link 401 at Sat Jun 26 11:28:34 2021, MaxMem= 3355443200 cpu: 0.4 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -118.427331950114 - DIIS: error= 1.04D-08 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.427331950114 IErMin= 1 ErrMin= 1.04D-08 - ErrMax= 1.04D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-14 BMatP= 1.10D-14 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.225 Goal= None Shift= 0.000 - Gap= 0.180 Goal= None Shift= 0.000 - RMSDP=1.14D-09 MaxDP=2.48D-08 OVMax= 9.23D-08 - - SCF Done: E(UB3LYP) = -118.427331950 A.U. after 1 cycles - NFock= 1 Conv=0.11D-08 -V/T= 2.0051 - = 0.0000 = 0.0000 = 0.5000 = 0.7620 S= 0.5060 - = 0.00000000000 - KE= 1.178296006862D+02 PE=-4.222651615623D+02 EE= 1.116727797461D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7620, after 0.7501 - Leave Link 502 at Sat Jun 26 11:28:35 2021, MaxMem= 3355443200 cpu: 10.4 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:28:36 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l801.exe) - DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 - Range of M.O.s used for correlation: 1 96 - NBasis= 96 NAE= 13 NBE= 12 NFC= 0 NFV= 0 - NROrb= 96 NOA= 13 NOB= 12 NVA= 83 NVB= 84 - Leave Link 801 at Sat Jun 26 11:28:36 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l1101.exe) - Using compressed storage, NAtomX= 10. - Will process 11 centers per pass. - Leave Link 1101 at Sat Jun 26 11:28:36 2021, MaxMem= 3355443200 cpu: 5.5 - (Enter /Local/ce_dana/g09/l1102.exe) - Symmetrizing basis deriv contribution to polar: - IMax=3 JMax=2 DiffMx= 0.00D+00 - Leave Link 1102 at Sat Jun 26 11:28:36 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l1110.exe) - Forming Gx(P) for the SCF density, NAtomX= 10. - Integral derivatives from FoFJK, PRISM(SPDF). - Do as many integral derivatives as possible in FoFJK. - G2DrvN: MDV= 3355443016. - G2DrvN: will do 11 centers at a time, making 1 passes. - Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-12. - FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 3107 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - End of G2Drv F.D. properties file 721 does not exist. - End of G2Drv F.D. properties file 722 does not exist. - End of G2Drv F.D. properties file 788 does not exist. - Leave Link 1110 at Sat Jun 26 11:28:52 2021, MaxMem= 3355443200 cpu: 153.3 - (Enter /Local/ce_dana/g09/l1002.exe) - Minotr: UHF open shell wavefunction. - IDoAtm=1111111111 - Direct CPHF calculation. - Differentiating once with respect to electric field. - with respect to dipole field. - Differentiating once with respect to nuclear coordinates. - Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. - Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. - NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. - MDV= 3355442904 using IRadAn= 1. - Generate precomputed XC quadrature information. - Keep R1 and R2 ints in memory in canonical form, NReq=22605689. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Solving linear equations simultaneously, MaxMat= 0. - There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. - 30 vectors produced by pass 0 Test12= 6.32D-15 3.03D-09 XBig12= 9.07D+01 5.15D+00. - AX will form 30 AO Fock derivatives at one time. - 30 vectors produced by pass 1 Test12= 6.32D-15 3.03D-09 XBig12= 1.92D+01 1.39D+00. - 30 vectors produced by pass 2 Test12= 6.32D-15 3.03D-09 XBig12= 3.60D-01 1.42D-01. - 30 vectors produced by pass 3 Test12= 6.32D-15 3.03D-09 XBig12= 1.74D-03 7.08D-03. - 30 vectors produced by pass 4 Test12= 6.32D-15 3.03D-09 XBig12= 7.14D-06 3.78D-04. - 28 vectors produced by pass 5 Test12= 6.32D-15 3.03D-09 XBig12= 2.50D-08 2.92D-05. - 14 vectors produced by pass 6 Test12= 6.32D-15 3.03D-09 XBig12= 5.93D-11 1.02D-06. - 4 vectors produced by pass 7 Test12= 6.32D-15 3.03D-09 XBig12= 1.08D-13 6.92D-08. - 1 vectors produced by pass 8 Test12= 6.32D-15 3.03D-09 XBig12= 2.69D-16 3.20D-09. - InvSVY: IOpt=1 It= 1 EMax= 1.91D-15 - Solved reduced A of dimension 197 with 33 vectors. - FullF1: Do perturbations 1 to 3. - Isotropic polarizability for W= 0.000000 42.32 Bohr**3. - End of Minotr F.D. properties file 721 does not exist. - End of Minotr F.D. properties file 722 does not exist. - End of Minotr F.D. properties file 788 does not exist. - Leave Link 1002 at Sat Jun 26 11:29:12 2021, MaxMem= 3355443200 cpu: 194.5 - (Enter /Local/ce_dana/g09/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -10.18667 -10.18489 -10.17383 -0.79884 -0.69650 - Alpha occ. eigenvalues -- -0.56192 -0.48633 -0.45204 -0.42116 -0.39297 - Alpha occ. eigenvalues -- -0.38396 -0.27532 -0.21846 - Alpha virt. eigenvalues -- 0.00636 0.04978 0.07539 0.10486 0.11360 - Alpha virt. eigenvalues -- 0.11590 0.14505 0.22238 0.27498 0.28813 - Alpha virt. eigenvalues -- 0.30454 0.32470 0.35419 0.39641 0.42538 - Alpha virt. eigenvalues -- 0.44122 0.46249 0.50890 0.54567 0.56238 - Alpha virt. eigenvalues -- 0.58063 0.59945 0.61257 0.66595 0.70308 - Alpha virt. eigenvalues -- 0.79201 0.83652 0.89879 0.95558 1.02692 - Alpha virt. eigenvalues -- 1.07854 1.17403 1.24382 1.26879 1.31808 - Alpha virt. eigenvalues -- 1.37161 1.37638 1.45079 1.47862 1.49819 - Alpha virt. eigenvalues -- 1.52198 1.55912 1.64950 1.67720 1.69778 - Alpha virt. eigenvalues -- 1.72885 1.74350 1.83966 1.84709 1.86887 - Alpha virt. eigenvalues -- 1.97795 2.00320 2.03987 2.11228 2.15418 - Alpha virt. eigenvalues -- 2.24296 2.25934 2.30830 2.31757 2.37037 - Alpha virt. eigenvalues -- 2.40514 2.43332 2.44162 2.46376 2.52751 - Alpha virt. eigenvalues -- 2.59050 2.63055 2.66703 2.70715 2.81547 - Alpha virt. eigenvalues -- 2.85024 2.87817 2.96951 3.13487 3.47743 - Alpha virt. eigenvalues -- 3.77428 3.77572 3.82269 3.93092 4.24944 - Alpha virt. eigenvalues -- 23.59204 23.91277 24.32119 - Beta occ. eigenvalues -- -10.18615 -10.17393 -10.17324 -0.79121 -0.68550 - Beta occ. eigenvalues -- -0.54498 -0.47662 -0.42511 -0.42165 -0.38429 - Beta occ. eigenvalues -- -0.37588 -0.26760 - Beta virt. eigenvalues -- -0.08769 0.01449 0.05148 0.07751 0.10896 - Beta virt. eigenvalues -- 0.11369 0.11954 0.16065 0.22819 0.28511 - Beta virt. eigenvalues -- 0.29004 0.30492 0.33347 0.36057 0.39985 - Beta virt. eigenvalues -- 0.43028 0.45576 0.48271 0.51096 0.54698 - Beta virt. eigenvalues -- 0.56821 0.58132 0.60481 0.62490 0.66659 - Beta virt. eigenvalues -- 0.71860 0.80306 0.83999 0.91026 0.96054 - Beta virt. eigenvalues -- 1.03748 1.08940 1.18216 1.26585 1.30806 - Beta virt. eigenvalues -- 1.34732 1.37296 1.38859 1.45043 1.48353 - Beta virt. eigenvalues -- 1.49854 1.52759 1.56641 1.65812 1.68929 - Beta virt. eigenvalues -- 1.70746 1.73644 1.74827 1.85712 1.86921 - Beta virt. eigenvalues -- 1.88110 1.98834 2.00626 2.04631 2.12091 - Beta virt. eigenvalues -- 2.16741 2.25081 2.26793 2.31363 2.32067 - Beta virt. eigenvalues -- 2.37170 2.42608 2.43399 2.46094 2.47816 - Beta virt. eigenvalues -- 2.52762 2.59689 2.63894 2.67475 2.71710 - Beta virt. eigenvalues -- 2.83478 2.86116 2.88013 2.98720 3.13800 - Beta virt. eigenvalues -- 3.48481 3.77582 3.80256 3.82419 3.93706 - Beta virt. eigenvalues -- 4.25638 23.59857 23.91341 24.32770 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 C 5.228050 0.652801 -0.067632 -0.036921 0.379408 0.156078 - 2 C 0.652801 4.891090 0.362136 0.397424 -0.029349 -0.024587 - 3 C -0.067632 0.362136 4.827330 -0.050346 0.006720 -0.010322 - 4 H -0.036921 0.397424 -0.050346 0.587047 -0.010260 0.004350 - 5 H 0.379408 -0.029349 0.006720 -0.010260 0.541929 -0.022453 - 6 H 0.156078 -0.024587 -0.010322 0.004350 -0.022453 0.554034 - 7 H -0.128841 0.002983 0.004311 -0.001670 0.008355 0.267664 - 8 H 0.000689 -0.034436 0.398010 -0.002420 -0.000370 0.000498 - 9 H -0.004005 -0.037533 0.411992 0.006388 0.000156 0.001708 - 10 H 0.000690 -0.034436 0.398010 -0.002420 -0.000370 0.000498 - 7 8 9 10 - 1 C -0.128841 0.000689 -0.004005 0.000690 - 2 C 0.002983 -0.034436 -0.037533 -0.034436 - 3 C 0.004311 0.398010 0.411992 0.398010 - 4 H -0.001670 -0.002420 0.006388 -0.002420 - 5 H 0.008355 -0.000370 0.000156 -0.000370 - 6 H 0.267664 0.000498 0.001708 0.000498 - 7 H 0.908144 -0.000200 -0.000050 -0.000200 - 8 H -0.000200 0.577950 -0.026409 -0.032133 - 9 H -0.000050 -0.026409 0.552288 -0.026409 - 10 H -0.000200 -0.032133 -0.026409 0.577950 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 C 0.922728 -0.040784 -0.016608 -0.012094 -0.034314 0.042226 - 2 C -0.040784 -0.102842 0.010326 0.006362 0.008349 -0.001315 - 3 C -0.016608 0.010326 0.051840 -0.019296 0.002221 -0.000787 - 4 H -0.012094 0.006362 -0.019296 0.091896 -0.008156 0.001023 - 5 H -0.034314 0.008349 0.002221 -0.008156 0.034396 -0.000901 - 6 H 0.042226 -0.001315 -0.000787 0.001023 -0.000901 -0.133076 - 7 H -0.155773 0.008201 0.005682 -0.002255 0.013045 -0.029996 - 8 H 0.000426 0.001856 -0.002140 0.000787 -0.000056 0.000028 - 9 H 0.003332 0.001069 -0.003579 0.000639 -0.000181 0.000412 - 10 H 0.000426 0.001855 -0.002140 0.000787 -0.000056 0.000028 - 7 8 9 10 - 1 C -0.155773 0.000426 0.003332 0.000426 - 2 C 0.008201 0.001856 0.001069 0.001855 - 3 C 0.005682 -0.002140 -0.003579 -0.002140 - 4 H -0.002255 0.000787 0.000639 0.000787 - 5 H 0.013045 -0.000056 -0.000181 -0.000056 - 6 H -0.029996 0.000028 0.000412 0.000028 - 7 H 0.591839 -0.000233 -0.002979 -0.000233 - 8 H -0.000233 -0.005360 0.000500 0.001143 - 9 H -0.002979 0.000500 -0.000758 0.000500 - 10 H -0.000233 0.001143 0.000500 -0.005360 - Mulliken charges and spin densities: - 1 2 - 1 C -0.180317 0.709567 - 2 C -0.146093 -0.106923 - 3 C -0.280208 0.025521 - 4 H 0.108828 0.059694 - 5 H 0.126234 0.014347 - 6 H 0.072534 -0.122359 - 7 H -0.060495 0.427296 - 8 H 0.118822 -0.003050 - 9 H 0.121874 -0.001045 - 10 H 0.118822 -0.003049 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 C -0.042044 1.028852 - 2 C -0.037265 -0.047228 - 3 C 0.079309 0.018376 - APT charges: - 1 - 1 C -0.041811 - 2 C -0.003267 - 3 C 0.057763 - 4 H -0.003679 - 5 H 0.033212 - 6 H 0.072416 - 7 H -0.095693 - 8 H -0.011071 - 9 H 0.003201 - 10 H -0.011071 - Sum of APT charges = 0.00000 - APT charges with hydrogens summed into heavy atoms: - 1 - 1 C -0.031876 - 2 C -0.006947 - 3 C 0.038822 - Electronic spatial extent (au): = 232.6044 - Charge= 0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -0.6529 Y= -0.9275 Z= 0.0000 Tot= 1.1342 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -20.2528 YY= -22.0579 ZZ= -23.0629 - XY= -1.3377 XZ= 0.0000 YZ= -0.0000 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 1.5384 YY= -0.2667 ZZ= -1.2717 - XY= -1.3377 XZ= 0.0000 YZ= -0.0000 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= -0.4121 YYY= -7.4180 ZZZ= 0.0000 XYY= -3.1756 - XXY= -4.5120 XXZ= 0.0000 XZZ= -3.2437 YZZ= -0.8874 - YYZ= -0.0000 XYZ= -0.0000 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -200.0352 YYYY= -107.8776 ZZZZ= -32.6345 XXXY= -11.6533 - XXXZ= 0.0001 YYYX= -10.4005 YYYZ= -0.0000 ZZZX= -0.0001 - ZZZY= 0.0000 XXYY= -56.1298 XXZZ= -39.9188 YYZZ= -24.3446 - XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.1286 - N-N= 7.433544917993D+01 E-N=-4.222651613567D+02 KE= 1.178296006862D+02 - Exact polarizability: 51.111 8.287 52.358 -0.000 0.000 23.497 - Approx polarizability: 69.878 12.245 67.703 -0.000 0.000 32.170 - Isotropic Fermi Contact Couplings - Atom a.u. MegaHertz Gauss 10(-4) cm-1 - 1 C(13) 0.27561 309.83322 110.55619 103.34924 - 2 C(13) -0.00515 -5.78493 -2.06421 -1.92964 - 3 C(13) 0.02111 23.73246 8.46833 7.91630 - 4 H(1) 0.02537 113.41095 40.46785 37.82982 - 5 H(1) 0.00799 35.70026 12.73874 11.90832 - 6 H(1) -0.03274 -146.33469 -52.21585 -48.81200 - 7 H(1) 0.13841 618.68833 220.76337 206.37221 - 8 H(1) -0.00191 -8.54024 -3.04737 -2.84872 - 9 H(1) -0.00004 -0.15672 -0.05592 -0.05228 - 10 H(1) -0.00191 -8.54002 -3.04729 -2.84864 - -------------------------------------------------------- - Center ---- Spin Dipole Couplings ---- - 3XX-RR 3YY-RR 3ZZ-RR - -------------------------------------------------------- - 1 Atom -0.430510 0.745439 -0.314929 - 2 Atom 0.087094 0.032814 -0.119908 - 3 Atom 0.024380 -0.002514 -0.021866 - 4 Atom 0.006392 0.001964 -0.008357 - 5 Atom 0.040849 0.003347 -0.044196 - 6 Atom -0.103182 0.208822 -0.105640 - 7 Atom 0.000046 -0.000361 0.000316 - 8 Atom 0.005009 -0.002987 -0.002022 - 9 Atom 0.009944 -0.001500 -0.008444 - 10 Atom 0.005010 -0.002987 -0.002022 - -------------------------------------------------------- - XY XZ YZ - -------------------------------------------------------- - 1 Atom 0.137753 -0.000000 -0.000001 - 2 Atom 0.039707 -0.000000 -0.000000 - 3 Atom -0.020635 -0.000000 0.000000 - 4 Atom 0.005939 -0.000000 0.000000 - 5 Atom -0.030424 0.000000 -0.000000 - 6 Atom 0.042022 0.000000 0.000000 - 7 Atom -0.000310 -0.000000 -0.000000 - 8 Atom 0.000758 -0.003774 -0.000415 - 9 Atom -0.002512 0.000000 -0.000000 - 10 Atom 0.000758 0.003773 0.000415 - -------------------------------------------------------- - - - --------------------------------------------------------------------------------- - Anisotropic Spin Dipole Couplings in Principal Axis System - --------------------------------------------------------------------------------- - - Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes - - Baa -0.4464 -59.907 -21.376 -19.983 0.9934 -0.1148 0.0000 - 1 C(13) Bbb -0.3149 -42.260 -15.080 -14.097 -0.0000 0.0000 1.0000 - Bcc 0.7614 102.167 36.456 34.079 0.1148 0.9934 -0.0000 - - Baa -0.1199 -16.091 -5.742 -5.367 0.0000 0.0000 1.0000 - 2 C(13) Bbb 0.0119 1.591 0.568 0.531 -0.4668 0.8844 -0.0000 - Bcc 0.1081 14.499 5.174 4.836 0.8844 0.4668 -0.0000 - - Baa -0.0219 -2.934 -1.047 -0.979 -0.0000 -0.0000 1.0000 - 3 C(13) Bbb -0.0137 -1.838 -0.656 -0.613 0.4765 0.8792 0.0000 - Bcc 0.0356 4.772 1.703 1.592 0.8792 -0.4765 -0.0000 - - Baa -0.0084 -4.459 -1.591 -1.487 0.0000 -0.0000 1.0000 - 4 H(1) Bbb -0.0022 -1.152 -0.411 -0.384 -0.5704 0.8214 0.0000 - Bcc 0.0105 5.611 2.002 1.872 0.8214 0.5704 -0.0000 - - Baa -0.0442 -23.581 -8.414 -7.866 -0.0000 0.0000 1.0000 - 5 H(1) Bbb -0.0136 -7.278 -2.597 -2.428 0.4875 0.8731 0.0000 - Bcc 0.0578 30.859 11.011 10.293 0.8731 -0.4875 0.0000 - - Baa -0.1087 -58.020 -20.703 -19.353 0.9914 -0.1312 0.0000 - 6 H(1) Bbb -0.1056 -56.364 -20.112 -18.801 -0.0000 -0.0000 1.0000 - Bcc 0.2144 114.384 40.815 38.154 0.1312 0.9914 0.0000 - - Baa -0.0005 -0.282 -0.101 -0.094 0.4748 0.8801 0.0000 - 7 H(1) Bbb 0.0002 0.113 0.040 0.038 0.8801 -0.4748 -0.0000 - Bcc 0.0003 0.168 0.060 0.056 0.0000 -0.0000 1.0000 - - Baa -0.0037 -1.960 -0.699 -0.654 0.3861 0.1261 0.9138 - 8 H(1) Bbb -0.0031 -1.629 -0.581 -0.543 -0.1308 0.9881 -0.0811 - Bcc 0.0067 3.589 1.281 1.197 0.9131 0.0882 -0.3980 - - Baa -0.0084 -4.505 -1.608 -1.503 -0.0000 0.0000 1.0000 - 9 H(1) Bbb -0.0020 -1.082 -0.386 -0.361 0.2054 0.9787 -0.0000 - Bcc 0.0105 5.587 1.994 1.864 0.9787 -0.2054 0.0000 - - Baa -0.0037 -1.960 -0.699 -0.654 -0.3861 -0.1261 0.9138 - 10 H(1) Bbb -0.0031 -1.629 -0.581 -0.543 -0.1308 0.9881 0.0811 - Bcc 0.0067 3.589 1.281 1.197 0.9131 0.0882 0.3980 - - - --------------------------------------------------------------------------------- - - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Sat Jun 26 11:29:12 2021, MaxMem= 3355443200 cpu: 3.5 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral second derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:29:13 2021, MaxMem= 3355443200 cpu: 6.8 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:29:13 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral second derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 100127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:29:27 2021, MaxMem= 3355443200 cpu: 140.9 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-2.56870398D-01-3.64890827D-01 1.48415651D-06 - Polarizability= 5.11110602D+01 8.28732366D+00 5.23582422D+01 - -7.63069273D-06 6.63687030D-06 2.34967311D+01 - Full mass-weighted force constant matrix: - Low frequencies --- -913.6285 -7.2854 -3.6629 -0.0006 -0.0003 -0.0001 - Low frequencies --- 11.0015 176.8490 249.0059 - ****** 1 imaginary frequencies (negative Signs) ****** - Diagonal vibrational polarizability: - 1.9407467 1.0321868 4.1707948 - Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering - activities (A**4/AMU), depolarization ratios for plane and unpolarized - incident light, reduced masses (AMU), force constants (mDyne/A), - and normal coordinates: - 1 2 3 - A A A - Frequencies -- -913.6285 176.8486 249.0058 - Red. masses -- 1.1310 1.0200 1.7328 - Frc consts -- 0.5562 0.0188 0.0633 - IR Inten -- 7.7499 0.0757 0.1050 - Atom AN X Y Z X Y Z X Y Z - 1 6 0.01 0.10 0.00 0.00 0.00 -0.01 0.00 -0.00 0.19 - 2 6 0.01 0.01 -0.00 0.00 -0.00 -0.03 0.00 -0.00 -0.17 - 3 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.05 - 4 1 0.04 0.02 -0.00 0.00 -0.00 -0.03 -0.00 -0.00 -0.50 - 5 1 -0.07 -0.06 0.00 0.00 0.00 0.02 0.00 0.00 0.13 - 6 1 -0.13 -0.92 -0.00 -0.00 -0.00 0.19 -0.00 0.00 -0.16 - 7 1 -0.05 -0.34 -0.00 -0.00 -0.00 0.38 -0.00 0.00 -0.69 - 8 1 -0.00 -0.00 -0.00 0.26 0.37 0.27 0.21 0.02 0.20 - 9 1 0.00 -0.00 0.00 -0.00 -0.00 -0.51 0.00 0.00 -0.01 - 10 1 -0.00 -0.00 0.00 -0.26 -0.37 0.27 -0.21 -0.02 0.20 - 4 5 6 - A A A - Frequencies -- 250.4734 479.2240 616.2581 - Red. masses -- 1.1558 2.2504 1.1137 - Frc consts -- 0.0427 0.3045 0.2492 - IR Inten -- 2.7531 2.6363 50.7862 - Atom AN X Y Z X Y Z X Y Z - 1 6 -0.00 0.05 0.00 0.17 -0.13 0.00 -0.00 0.00 0.05 - 2 6 -0.01 0.04 -0.00 0.04 0.21 -0.00 0.00 -0.00 0.09 - 3 6 -0.07 -0.06 0.00 -0.13 -0.01 -0.00 -0.00 0.00 -0.00 - 4 1 0.05 0.04 -0.00 -0.04 0.22 -0.00 0.00 -0.00 -0.44 - 5 1 -0.04 -0.02 0.00 -0.01 -0.49 -0.00 0.00 -0.00 -0.77 - 6 1 0.38 -0.00 -0.00 0.13 -0.09 -0.00 -0.00 -0.00 0.17 - 7 1 0.87 -0.06 -0.00 -0.43 -0.04 -0.00 0.00 0.00 -0.13 - 8 1 -0.05 -0.13 -0.00 -0.06 -0.24 -0.01 -0.18 0.15 -0.09 - 9 1 -0.18 -0.04 -0.00 -0.51 0.07 -0.00 0.00 -0.00 -0.18 - 10 1 -0.05 -0.13 0.00 -0.06 -0.24 0.01 0.18 -0.15 -0.09 - 7 8 9 - A A A - Frequencies -- 875.6822 889.2933 932.9824 - Red. masses -- 1.1853 1.3988 1.5544 - Frc consts -- 0.5355 0.6518 0.7972 - IR Inten -- 0.0437 1.6611 5.2129 - Atom AN X Y Z X Y Z X Y Z - 1 6 -0.00 0.00 0.08 0.08 -0.07 0.00 0.08 0.04 -0.00 - 2 6 -0.00 0.00 -0.09 0.05 -0.06 -0.00 0.06 -0.08 -0.00 - 3 6 0.00 -0.00 -0.03 -0.11 0.08 -0.00 -0.18 0.00 0.00 - 4 1 -0.00 0.00 0.73 -0.16 -0.03 0.00 0.43 -0.13 0.00 - 5 1 -0.00 -0.00 -0.57 0.47 0.67 -0.00 -0.02 -0.19 -0.00 - 6 1 -0.00 0.00 0.21 -0.34 -0.08 -0.00 0.30 0.01 0.00 - 7 1 0.00 0.00 -0.06 0.18 -0.15 0.00 -0.14 0.08 -0.00 - 8 1 0.15 -0.11 0.05 -0.09 0.01 -0.01 -0.26 0.41 0.04 - 9 1 -0.00 0.00 0.07 -0.23 0.11 0.00 0.35 -0.09 0.00 - 10 1 -0.15 0.11 0.05 -0.09 0.01 0.01 -0.26 0.41 -0.04 - 10 11 12 - A A A - Frequencies -- 934.5467 1065.9860 1095.8291 - Red. masses -- 1.0648 1.5003 1.1652 - Frc consts -- 0.5479 1.0045 0.8244 - IR Inten -- 8.4277 1.2027 0.4914 - Atom AN X Y Z X Y Z X Y Z - 1 6 -0.00 -0.00 -0.07 0.00 0.00 -0.02 -0.02 0.04 -0.00 - 2 6 -0.00 0.00 0.01 0.00 -0.00 0.14 0.00 -0.09 -0.00 - 3 6 0.00 0.00 0.00 -0.00 -0.00 -0.15 0.01 0.06 0.00 - 4 1 -0.00 0.00 0.02 -0.00 -0.00 -0.28 -0.20 -0.06 0.00 - 5 1 -0.00 0.00 0.23 0.00 0.00 -0.11 0.07 0.20 0.00 - 6 1 -0.00 -0.00 0.86 0.00 -0.00 0.03 0.81 -0.11 0.00 - 7 1 0.00 -0.00 -0.44 -0.00 0.00 -0.01 -0.32 0.05 -0.00 - 8 1 -0.02 0.01 -0.01 0.54 -0.25 0.17 0.03 -0.14 -0.04 - 9 1 -0.00 0.00 -0.01 -0.00 0.00 0.32 -0.27 0.12 -0.00 - 10 1 0.02 -0.01 -0.01 -0.54 0.25 0.17 0.03 -0.14 0.04 - 13 14 15 - A A A - Frequencies -- 1148.7237 1281.8493 1409.3311 - Red. masses -- 1.5503 1.2086 1.2376 - Frc consts -- 1.2053 1.1701 1.4483 - IR Inten -- 1.5967 10.1598 2.9152 - Atom AN X Y Z X Y Z X Y Z - 1 6 -0.01 -0.06 0.00 -0.08 -0.08 0.00 -0.00 -0.01 0.00 - 2 6 -0.08 0.15 -0.00 -0.02 0.04 0.00 -0.01 0.01 -0.00 - 3 6 0.01 -0.13 0.00 0.02 0.05 -0.00 0.12 -0.07 -0.00 - 4 1 -0.15 0.15 -0.00 0.92 -0.09 0.00 0.04 0.01 0.00 - 5 1 0.29 0.52 -0.00 0.06 0.21 0.00 0.02 0.04 0.00 - 6 1 0.37 -0.14 0.00 0.07 -0.06 0.00 0.01 -0.00 0.00 - 7 1 -0.15 -0.10 -0.00 -0.04 -0.11 -0.00 -0.01 -0.01 -0.00 - 8 1 0.01 0.16 0.07 0.06 -0.12 -0.02 -0.42 0.33 -0.25 - 9 1 0.50 -0.23 0.00 -0.11 0.08 -0.00 -0.52 0.07 0.00 - 10 1 0.01 0.16 -0.07 0.06 -0.12 0.02 -0.42 0.33 0.25 - 16 17 18 - A A A - Frequencies -- 1484.1435 1486.6608 1673.9366 - Red. masses -- 1.0442 1.0651 5.3900 - Frc consts -- 1.3552 1.3870 8.8985 - IR Inten -- 8.8993 11.4258 4.9972 - Atom AN X Y Z X Y Z X Y Z - 1 6 -0.00 -0.00 0.00 -0.03 -0.01 -0.00 -0.36 -0.11 0.00 - 2 6 0.00 -0.00 -0.02 0.03 -0.00 0.00 0.50 0.10 -0.00 - 3 6 -0.00 -0.00 -0.05 -0.02 -0.05 0.00 -0.06 0.01 -0.00 - 4 1 0.00 -0.00 0.04 0.01 0.00 -0.00 -0.34 0.23 -0.00 - 5 1 -0.00 0.00 0.00 -0.03 0.01 -0.00 -0.38 0.09 -0.00 - 6 1 0.00 -0.00 0.01 0.02 -0.00 -0.00 0.09 -0.00 0.00 - 7 1 -0.00 -0.00 -0.00 -0.01 -0.03 -0.00 -0.07 -0.29 -0.00 - 8 1 -0.06 0.49 0.05 0.37 0.36 0.36 -0.23 0.01 -0.12 - 9 1 -0.00 0.00 0.72 -0.44 0.06 -0.00 0.22 -0.05 -0.00 - 10 1 0.06 -0.49 0.05 0.37 0.36 -0.36 -0.23 0.01 0.12 - 19 20 21 - A A A - Frequencies -- 2255.4460 3020.8982 3035.7535 - Red. masses -- 1.0487 1.0384 1.0815 - Frc consts -- 3.1431 5.5832 5.8722 - IR Inten -- 78.3706 23.5963 14.1189 - Atom AN X Y Z X Y Z X Y Z - 1 6 0.02 0.05 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 - 2 6 -0.02 -0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.08 0.00 - 3 6 0.00 0.00 -0.00 0.05 -0.01 -0.00 -0.00 0.01 0.00 - 4 1 -0.00 -0.03 -0.00 0.02 0.14 -0.00 0.13 0.97 -0.00 - 5 1 -0.02 -0.04 0.00 0.00 0.00 -0.00 0.07 -0.03 0.00 - 6 1 0.04 0.41 0.00 0.00 0.00 -0.00 0.00 0.02 -0.00 - 7 1 -0.11 -0.90 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 - 8 1 0.00 -0.00 0.00 -0.35 -0.14 0.53 0.04 0.01 -0.05 - 9 1 0.01 -0.00 0.00 0.09 0.37 -0.00 -0.03 -0.16 0.00 - 10 1 0.00 -0.00 -0.00 -0.35 -0.14 -0.53 0.04 0.01 0.05 - 22 23 24 - A A A - Frequencies -- 3066.4304 3117.3555 3202.2404 - Red. masses -- 1.0998 1.0999 1.1000 - Frc consts -- 6.0927 6.2977 6.6460 - IR Inten -- 21.9846 16.7600 2.7194 - Atom AN X Y Z X Y Z X Y Z - 1 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.08 0.03 -0.00 - 2 6 -0.00 0.00 0.00 0.00 0.01 -0.00 0.01 0.01 -0.00 - 3 6 0.00 0.00 0.09 0.04 0.08 -0.00 0.00 0.00 -0.00 - 4 1 -0.00 -0.00 -0.00 -0.01 -0.11 -0.00 -0.01 -0.07 0.00 - 5 1 -0.00 0.00 0.00 -0.02 0.01 -0.00 0.88 -0.46 0.00 - 6 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 - 7 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 - 8 1 0.40 0.16 -0.56 -0.14 -0.04 0.22 -0.01 -0.00 0.01 - 9 1 0.00 0.00 0.02 -0.19 -0.90 0.00 0.00 -0.01 0.00 - 10 1 -0.40 -0.16 -0.56 -0.14 -0.04 -0.22 -0.01 -0.00 -0.01 - - ------------------- - - Thermochemistry - - ------------------- - Temperature 298.150 Kelvin. Pressure 1.00000 Atm. - Atom 1 has atomic number 6 and mass 12.00000 - Atom 2 has atomic number 6 and mass 12.00000 - Atom 3 has atomic number 6 and mass 12.00000 - Atom 4 has atomic number 1 and mass 1.00783 - Atom 5 has atomic number 1 and mass 1.00783 - Atom 6 has atomic number 1 and mass 1.00783 - Atom 7 has atomic number 1 and mass 1.00783 - Atom 8 has atomic number 1 and mass 1.00783 - Atom 9 has atomic number 1 and mass 1.00783 - Atom 10 has atomic number 1 and mass 1.00783 - Molecular mass: 43.05478 amu. - Principal axes and moments of inertia in atomic units: - 1 2 3 - Eigenvalues -- 63.27087 201.85558 253.99038 - X 0.99750 0.07060 0.00000 - Y -0.07060 0.99750 -0.00000 - Z -0.00000 0.00000 1.00000 - This molecule is an asymmetric top. - Rotational symmetry number 1. - Rotational temperatures (Kelvin) 1.36894 0.42909 0.34101 - Rotational constants (GHZ): 28.52405 8.94075 7.10555 - 1 imaginary frequencies ignored. - Zero-point vibrational energy 201863.2 (Joules/Mol) - 48.24647 (Kcal/Mol) - Warning -- explicit consideration of 5 degrees of freedom as - vibrations may cause significant error - Vibrational temperatures: 254.45 358.26 360.37 689.50 886.66 - (Kelvin) 1259.91 1279.49 1342.35 1344.60 1533.71 - 1576.65 1652.76 1844.29 2027.71 2135.35 - 2138.97 2408.42 3245.08 4346.39 4367.77 - 4411.90 4485.17 4607.30 - - Zero-point correction= 0.076886 (Hartree/Particle) - Thermal correction to Energy= 0.081998 - Thermal correction to Enthalpy= 0.082942 - Thermal correction to Gibbs Free Energy= 0.050134 - Sum of electronic and zero-point Energies= -118.350446 - Sum of electronic and thermal Energies= -118.345334 - Sum of electronic and thermal Enthalpies= -118.344390 - Sum of electronic and thermal Free Energies= -118.377198 - - E (Thermal) CV S - KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin - Total 51.455 16.910 69.051 - Electronic 0.000 0.000 1.377 - Translational 0.889 2.981 37.206 - Rotational 0.889 2.981 22.699 - Vibrational 49.677 10.948 7.769 - Vibration 1 0.628 1.871 2.361 - Vibration 2 0.662 1.764 1.738 - Vibration 3 0.663 1.762 1.727 - Vibration 4 0.836 1.296 0.712 - Vibration 5 0.976 0.998 0.423 - Q Log10(Q) Ln(Q) - Total Bot 0.871296D-23 -23.059834 -53.097230 - Total V=0 0.201852D+13 12.305034 28.333387 - Vib (Bot) 0.192429D-34 -34.715729 -79.935919 - Vib (Bot) 1 0.113695D+01 0.055740 0.128346 - Vib (Bot) 2 0.784173D+00 -0.105588 -0.243126 - Vib (Bot) 3 0.779037D+00 -0.108442 -0.249697 - Vib (Bot) 4 0.349227D+00 -0.456892 -1.052034 - Vib (Bot) 5 0.238241D+00 -0.622984 -1.434473 - Vib (V=0) 0.445799D+01 0.649139 1.494698 - Vib (V=0) 1 0.174203D+01 0.241057 0.555053 - Vib (V=0) 2 0.143001D+01 0.155340 0.357685 - Vib (V=0) 3 0.142569D+01 0.154024 0.354654 - Vib (V=0) 4 0.110988D+01 0.045278 0.104256 - Vib (V=0) 5 0.105386D+01 0.022782 0.052458 - Electronic 0.200000D+01 0.301030 0.693147 - Translational 0.111042D+08 7.045487 16.222834 - Rotational 0.203881D+05 4.309377 9.922708 - - TS0 - IR Spectrum - - 3 3 333 2 1 11 1 1 1 11 - 2 1 000 2 6 44 4 2 1 00 99 88 6 4 22 1 - 0 1 632 5 7 88 0 8 4 96 33 87 1 7 54 7 - 2 7 661 5 4 74 9 2 9 66 53 96 6 9 09 7 - - X X XXX X X XX X X X XX XX X X X XX X - X XXX X XX X X X - X XXX X X X X - X XXX X X - X X X X - X X X X - X X - X X - X X - X X - X X - X X - X X - X - X - X - X - X - X - X - - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000000184 -0.000000028 0.000000062 - 2 6 -0.000000279 -0.000000087 -0.000000227 - 3 6 -0.000000008 -0.000000019 0.000000082 - 4 1 -0.000000202 -0.000000141 -0.000000352 - 5 1 0.000000316 0.000000026 -0.000000233 - 6 1 0.000000751 0.000000010 -0.000000501 - 7 1 0.000000207 0.000000135 0.000000490 - 8 1 -0.000000248 -0.000000133 0.000000132 - 9 1 -0.000000046 0.000000049 0.000000436 - 10 1 -0.000000307 0.000000188 0.000000110 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000000751 RMS 0.000000263 - Force constants in Cartesian coordinates: - 1 2 3 4 5 - 1 0.604941D+00 - 2 0.129239D+00 0.981477D-01 - 3 0.282297D+00 0.113096D+00 0.434735D+00 - 4 -0.234170D+00 -0.665973D-01 -0.202308D+00 0.590874D+00 - 5 -0.727796D-01 -0.675815D-01 -0.962380D-01 0.841727D-01 0.177588D+00 - 6 -0.233072D+00 -0.100318D+00 -0.383953D+00 0.121238D+00 0.131654D+00 - 7 -0.217219D-01 -0.598704D-02 -0.145476D-01 -0.204690D+00 -0.168067D-01 - 8 -0.880367D-02 -0.274336D-03 -0.239381D-02 -0.170156D-01 -0.721586D-01 - 9 -0.285635D-01 -0.425293D-02 -0.935287D-03 0.445038D-02 -0.132800D-02 - 10 0.795486D-02 -0.363004D-02 -0.140319D-01 -0.106548D+00 0.117699D-01 - 11 0.108509D-02 0.120757D-01 -0.106066D-01 0.126703D-01 -0.426296D-01 - 12 0.943148D-02 -0.749440D-02 -0.294554D-01 0.107597D+00 -0.255441D-01 - 13 -0.339067D+00 -0.510417D-01 -0.464013D-01 -0.450834D-02 0.115123D-02 - 14 -0.462241D-01 -0.323146D-01 -0.810858D-02 -0.644065D-02 -0.135230D-03 - 15 -0.224281D-01 -0.492879D-02 -0.342772D-01 -0.287899D-01 -0.357439D-02 - 16 -0.618158D-03 -0.727429D-02 -0.472566D-01 0.336984D-02 0.598527D-03 - 17 -0.581024D-02 -0.158800D-01 0.112572D-01 0.510998D-03 0.171938D-02 - 18 -0.399712D-01 0.122236D-01 0.698387D-01 0.190920D-02 -0.383210D-02 - 19 -0.130737D-01 0.452187D-02 0.359536D-01 -0.170489D-02 -0.221106D-03 - 20 0.390026D-02 0.611258D-02 -0.851363D-02 0.407303D-03 -0.709971D-03 - 21 0.328603D-01 -0.892396D-02 -0.587909D-01 0.256383D-02 0.104829D-02 - 22 -0.296723D-02 -0.656346D-03 0.233153D-02 -0.106233D-01 -0.320097D-01 - 23 -0.584451D-04 0.698970D-04 0.141672D-02 -0.214352D-02 -0.936461D-03 - 24 0.403115D-04 -0.173533D-03 0.108002D-02 -0.325835D-02 -0.567170D-03 - 25 0.179250D-02 0.636906D-03 0.168906D-02 -0.145871D-01 0.424108D-02 - 26 0.165502D-03 -0.345247D-03 0.413962D-03 -0.191472D-02 -0.236139D-03 - 27 -0.656977D-03 0.102795D-03 0.494638D-03 -0.488932D-03 0.472616D-03 - 28 -0.307067D-02 0.788647D-03 0.227405D-02 -0.174125D-01 0.198836D-01 - 29 -0.714088D-03 -0.102608D-04 -0.323254D-03 -0.364957D-02 0.507990D-02 - 30 0.623904D-04 0.669738D-03 0.126346D-02 -0.291375D-02 -0.209146D-02 - 6 7 8 9 10 - 6 0.715079D+00 - 7 0.549114D-02 0.474605D+00 - 8 -0.119003D-02 -0.968548D-02 0.525717D+00 - 9 -0.792088D-01 -0.146187D-01 0.761577D-02 0.573018D+00 - 10 0.103116D+00 -0.139753D-01 0.290951D-02 0.276162D-01 0.115543D+00 - 11 -0.261384D-01 -0.283692D-02 0.611964D-02 0.281535D-02 -0.100170D-01 - 12 -0.237188D+00 -0.978784D-03 -0.977599D-03 0.171144D-02 -0.113852D+00 - 13 0.898848D-02 0.904278D-03 -0.168786D-02 -0.132101D-02 0.183065D-03 - 14 0.143656D-02 -0.109674D-02 0.108695D-01 -0.305195D-02 0.834953D-03 - 15 0.164619D-02 0.162068D-02 -0.266170D-02 -0.268646D-02 0.758040D-03 - 16 0.234487D-02 -0.116697D-02 -0.125916D-03 -0.151833D-02 0.395003D-03 - 17 -0.377430D-02 0.847361D-03 -0.235105D-02 0.271532D-03 -0.701720D-03 - 18 -0.179193D-01 0.332501D-02 0.913916D-03 -0.164798D-03 -0.157662D-02 - 19 -0.563272D-03 0.224515D-03 0.367696D-04 -0.486123D-05 0.237862D-03 - 20 0.633500D-03 -0.196150D-03 -0.633864D-04 0.112631D-03 -0.225857D-04 - 21 0.263294D-02 -0.116389D-02 -0.411058D-04 0.503671D-03 -0.387402D-03 - 22 -0.137817D-01 -0.549499D-01 -0.505559D-01 -0.147946D-01 0.929201D-03 - 23 -0.165400D-02 -0.486365D-01 -0.264152D+00 -0.778416D-01 -0.618673D-03 - 24 -0.182087D-02 -0.133264D-01 -0.774960D-01 -0.730417D-01 -0.231203D-03 - 25 0.301404D-01 -0.903687D-01 0.135744D-01 0.955839D-01 -0.580770D-02 - 26 0.453532D-02 0.142419D-01 -0.523068D-01 -0.314219D-01 -0.120819D-02 - 27 0.178049D-02 0.989051D-01 -0.309814D-01 -0.267313D+00 -0.975865D-03 - 28 -0.239029D-01 -0.888610D-01 0.713538D-01 -0.668295D-01 0.108814D-02 - 29 -0.518445D-02 0.701563D-01 -0.151400D+00 0.107081D+00 0.683823D-03 - 30 -0.104801D-02 -0.647066D-01 0.107212D+00 -0.151883D+00 -0.435448D-03 - 11 12 13 14 15 - 11 0.239790D-01 - 12 0.335220D-01 0.260530D+00 - 13 0.367949D-03 -0.156583D-02 0.345513D+00 - 14 -0.459291D-02 0.129204D-02 0.516679D-01 0.265953D-01 - 15 0.160029D-02 0.249967D-02 0.408535D-01 0.929600D-02 0.371676D-01 - 16 -0.850074D-03 -0.231478D-02 -0.291064D-02 0.169087D-02 0.113018D-01 - 17 0.307914D-02 -0.619605D-03 -0.807199D-03 0.137380D-02 0.826396D-04 - 18 -0.521664D-03 0.174133D-02 -0.112916D-02 -0.156621D-02 -0.558422D-02 - 19 0.299620D-03 0.121588D-02 0.229904D-03 -0.131515D-03 -0.154600D-02 - 20 -0.209311D-03 -0.136928D-03 0.408777D-03 -0.102582D-02 0.203087D-03 - 21 -0.349605D-03 -0.166273D-02 0.114260D-02 0.559705D-03 0.910196D-03 - 22 0.143897D-02 0.274161D-03 -0.651715D-03 0.193831D-02 -0.122963D-02 - 23 0.406300D-03 0.104343D-03 -0.314356D-04 0.648594D-04 -0.832178D-04 - 24 0.144924D-03 0.199946D-03 -0.374643D-03 0.368023D-03 -0.468867D-04 - 25 -0.113117D-02 -0.592891D-03 0.376074D-03 0.412772D-04 -0.167475D-03 - 26 0.162593D-02 -0.179106D-03 0.858212D-04 -0.163724D-03 0.690849D-04 - 27 -0.229953D-03 0.132221D-02 0.541191D-04 0.984833D-04 0.265268D-03 - 28 -0.102675D-02 0.786013D-03 -0.683645D-04 -0.228026D-02 -0.372921D-03 - 29 0.146053D-03 0.333152D-04 -0.113393D-03 -0.671198D-03 -0.299715D-05 - 30 -0.236359D-03 0.301401D-03 -0.246758D-03 -0.324069D-03 0.105807D-03 - 16 17 18 19 20 - 16 0.303981D-01 - 17 0.291201D-02 0.251879D-01 - 18 0.109145D-01 -0.886353D-03 0.133650D-01 - 19 -0.288958D-01 0.311230D-02 0.263373D-01 0.420909D-01 - 20 0.322259D-02 -0.133222D-01 -0.642721D-02 -0.764911D-02 0.920754D-02 - 21 0.268860D-01 -0.635439D-02 -0.618254D-01 -0.609870D-01 0.142354D-01 - 22 -0.869836D-04 -0.310959D-03 0.125463D-03 0.140374D-03 -0.404294D-04 - 23 -0.957989D-05 -0.850813D-04 0.119492D-03 0.221570D-04 0.189144D-04 - 24 0.976085D-04 -0.358646D-03 -0.394567D-04 -0.134408D-03 -0.262011D-04 - 25 -0.312130D-03 -0.584062D-04 0.348023D-04 0.610038D-03 -0.525931D-04 - 26 -0.156958D-03 0.182974D-03 0.113438D-03 0.534011D-04 -0.376185D-04 - 27 -0.455601D-03 0.483673D-04 0.722509D-03 -0.143539D-03 -0.102210D-03 - 28 -0.172288D-03 0.305858D-03 0.307115D-04 0.140747D-03 0.219443D-04 - 29 -0.717886D-05 0.951005D-04 -0.136866D-03 -0.443846D-04 0.293131D-04 - 30 0.000000D+00 0.333572D-03 -0.134311D-03 -0.127653D-03 0.215494D-04 - 21 22 23 24 25 - 21 0.118455D+00 - 22 -0.115084D-03 0.629539D-01 - 23 -0.296137D-05 0.550610D-01 0.287638D+00 - 24 0.106100D-03 0.191930D-01 0.852814D-01 0.748971D-01 - 25 -0.671027D-03 0.240056D-02 0.196452D-03 -0.687897D-02 0.100175D+00 - 26 -0.172172D-03 0.126179D-01 -0.243521D-02 -0.270938D-01 -0.141866D-01 - 27 -0.423959D-03 0.284925D-02 -0.496370D-03 -0.807880D-02 -0.106677D+00 - 28 -0.128383D-03 0.285517D-02 -0.378142D-02 0.487302D-02 0.572112D-02 - 29 0.000000D+00 0.125171D-01 -0.205897D-01 0.199210D-01 -0.326138D-02 - 30 0.953393D-04 0.514753D-02 -0.684374D-02 0.674457D-02 -0.124608D-01 - 26 27 28 29 30 - 26 0.505734D-01 - 27 0.346292D-01 0.288208D+00 - 28 -0.969814D-02 0.758944D-02 0.997797D-01 - 29 0.314251D-02 -0.354160D-02 -0.755673D-01 0.164179D+00 - 30 0.191059D-01 -0.169770D-01 0.756805D-01 -0.117847D+00 0.161531D+00 - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Force constants in internal coordinates: - 1 2 3 4 5 - 1 0.635944D+00 - 2 -0.262423D-03 0.358941D+00 - 3 0.892088D-02 0.466832D-04 0.696277D-02 - 4 0.225468D-01 -0.182086D-03 -0.171815D-02 0.296371D+00 - 5 0.136355D-01 0.114033D-02 -0.141892D-02 0.718565D-02 0.326874D+00 - 6 -0.106950D-02 0.235032D-03 -0.795460D-04 0.776497D-02 0.485145D-03 - 7 -0.662617D-03 -0.529880D-04 0.781683D-03 0.422673D-02 -0.630129D-03 - 8 -0.106944D-02 0.235034D-03 -0.795556D-04 0.776483D-02 0.485158D-03 - 9 -0.102852D-02 0.114532D-02 0.765851D-01 0.236838D-02 0.162027D-02 - 10 0.164430D-01 0.110036D-01 -0.112265D-01 0.924184D-03 -0.353472D-02 - 11 -0.116960D-02 -0.709091D-02 0.425102D-02 -0.585892D-03 0.262387D-02 - 12 -0.152734D-01 -0.391266D-02 0.697550D-02 -0.338291D-03 0.910851D-03 - 13 0.201257D-01 0.394142D-02 -0.383050D-02 0.204824D-01 -0.141819D-01 - 14 0.751128D-02 -0.178503D-02 0.360539D-02 -0.259295D-01 0.757181D-02 - 15 -0.276370D-01 -0.215639D-02 0.225114D-03 0.544711D-02 0.661009D-02 - 16 0.205156D-02 0.603067D-03 -0.260104D-04 0.155068D-01 -0.974783D-03 - 17 -0.394703D-02 -0.705993D-03 0.608351D-03 0.166198D-01 0.417384D-02 - 18 0.205174D-02 0.603112D-03 -0.260188D-04 0.155069D-01 -0.974873D-03 - 19 0.418696D-03 0.585901D-04 -0.255968D-03 -0.158428D-01 -0.121090D-02 - 20 -0.912896D-03 -0.630695D-03 -0.829288D-04 -0.185462D-01 0.385659D-05 - 21 0.418614D-03 0.585853D-04 -0.255967D-03 -0.158428D-01 -0.121087D-02 - 22 -0.993573D-03 0.110617D-02 -0.370317D-03 0.690086D-04 -0.376642D-03 - 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 28 0.726386D-03 -0.112114D-04 -0.678332D-04 -0.173336D-02 -0.611781D-03 - 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 30 -0.726392D-03 0.112226D-04 0.678184D-04 0.173330D-02 0.611779D-03 - 31 0.726402D-03 -0.112120D-04 -0.678299D-04 -0.173339D-02 -0.611769D-03 - 32 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 33 -0.726376D-03 0.112220D-04 0.678217D-04 0.173327D-02 0.611791D-03 - 6 7 8 9 10 - 6 0.330309D+00 - 7 0.261714D-02 0.341181D+00 - 8 0.380977D-02 0.261711D-02 0.330309D+00 - 9 -0.189226D-05 0.632188D-04 -0.189685D-05 0.154029D+00 - 10 0.298903D-03 0.998423D-03 0.298916D-03 0.229965D-02 0.552577D-01 - 11 -0.177528D-03 -0.131767D-02 -0.177544D-03 -0.158753D-02 -0.318916D-01 - 12 -0.121376D-03 0.319245D-03 -0.121372D-03 -0.712121D-03 -0.233661D-01 - 13 0.272849D-02 -0.633199D-02 0.272860D-02 -0.102790D-02 0.440934D-02 - 14 -0.150121D-02 0.117102D-02 -0.150122D-02 0.197354D-02 -0.612213D-02 - 15 -0.122728D-02 0.516098D-02 -0.122738D-02 -0.945645D-03 0.171279D-02 - 16 0.241834D-02 -0.570347D-02 -0.638955D-02 -0.147224D-04 0.136307D-02 - 17 -0.584122D-02 0.149361D-02 -0.584121D-02 0.129323D-02 -0.767922D-03 - 18 -0.638953D-02 -0.570346D-02 0.241835D-02 -0.147367D-04 0.136314D-02 - 19 0.543740D-02 0.560456D-02 -0.113905D-02 -0.626186D-03 -0.588771D-03 - 20 0.616866D-02 -0.100058D-02 0.616864D-02 -0.943877D-04 -0.850124D-03 - 21 -0.113905D-02 0.560454D-02 0.543740D-02 -0.626195D-03 -0.588800D-03 - 22 -0.153859D-04 -0.647268D-03 -0.153878D-04 -0.109429D-03 -0.753440D-03 - 23 0.523944D-05 0.000000D+00 -0.523882D-05 0.000000D+00 0.000000D+00 - 24 -0.783339D-03 0.000000D+00 0.783331D-03 0.000000D+00 0.000000D+00 - 25 -0.288438D-03 0.000000D+00 0.288438D-03 0.000000D+00 0.000000D+00 - 26 -0.600596D-03 0.000000D+00 0.600583D-03 0.000000D+00 0.000000D+00 - 27 -0.105695D-03 0.000000D+00 0.105690D-03 0.000000D+00 0.000000D+00 - 28 0.745185D-04 -0.421397D-02 0.507562D-02 -0.678253D-04 0.331514D-03 - 29 0.469222D-02 0.000000D+00 -0.469219D-02 0.000000D+00 0.000000D+00 - 30 -0.507560D-02 0.421395D-02 -0.744764D-04 0.678209D-04 -0.331516D-03 - 31 -0.411160D-03 -0.421396D-02 0.556129D-02 -0.678265D-04 0.331516D-03 - 32 0.420655D-02 0.000000D+00 -0.420652D-02 0.000000D+00 0.000000D+00 - 33 -0.556128D-02 0.421396D-02 0.411194D-03 0.678196D-04 -0.331514D-03 - 11 12 13 14 15 - 11 0.423776D-01 - 12 -0.104860D-01 0.338521D-01 - 13 0.229175D-02 -0.670108D-02 0.106052D+00 - 14 0.206392D-02 0.405821D-02 -0.510812D-01 0.830428D-01 - 15 -0.435567D-02 0.264288D-02 -0.549704D-01 -0.319615D-01 0.869319D-01 - 16 -0.810137D-03 -0.552933D-03 0.769809D-02 -0.619681D-03 -0.707841D-02 - 17 0.855456D-03 -0.875342D-04 -0.948888D-02 -0.428857D-02 0.137775D-01 - 18 -0.810192D-03 -0.552940D-03 0.769837D-02 -0.619745D-03 -0.707862D-02 - 19 0.237851D-03 0.350921D-03 0.581244D-04 0.204837D-02 -0.210650D-02 - 20 0.300457D-03 0.549667D-03 -0.611955D-02 0.178855D-02 0.433100D-02 - 21 0.237868D-03 0.350932D-03 0.579897D-04 0.204840D-02 -0.210639D-02 - 22 -0.175902D-02 0.251246D-02 0.101434D-02 -0.771425D-03 -0.242918D-03 - 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 28 -0.324073D-03 -0.744236D-05 0.105454D-02 0.718880D-03 -0.177342D-02 - 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 30 0.324073D-03 0.744150D-05 -0.105453D-02 -0.718898D-03 0.177343D-02 - 31 -0.324071D-03 -0.744334D-05 0.105456D-02 0.718917D-03 -0.177347D-02 - 32 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 33 0.324075D-03 0.744052D-05 -0.105451D-02 -0.718861D-03 0.177338D-02 - 16 17 18 19 20 - 16 0.101908D+00 - 17 -0.219521D-01 0.105130D+00 - 18 -0.168005D-01 -0.219522D-01 0.101909D+00 - 19 -0.379165D-01 -0.382269D-01 0.990059D-02 0.555356D-01 - 20 -0.376897D-01 0.103956D-01 -0.376897D-01 0.683696D-02 0.546268D-01 - 21 0.990059D-02 -0.382269D-01 -0.379166D-01 0.746108D-02 0.683699D-02 - 22 -0.125495D-03 -0.309237D-04 -0.125509D-03 0.139449D-03 0.143869D-04 - 23 0.117629D-03 0.000000D+00 -0.117629D-03 -0.496755D-05 0.000000D+00 - 24 -0.440788D-02 0.000000D+00 0.440782D-02 0.112699D-02 0.000000D+00 - 25 -0.157157D-02 0.000000D+00 0.157157D-02 0.182778D-03 0.000000D+00 - 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(Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Red2BG is reusing G-inverse. - Internal Forces: Max 0.000000553 RMS 0.000000204 - Search for a saddle point. - Step number 1 out of a maximum of 2 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Second derivative matrix not updated -- analytic derivatives used. - ITU= 0 - Eigenvalues --- -0.02777 0.00199 0.01113 0.01698 0.01917 - Eigenvalues --- 0.02159 0.02331 0.04666 0.05648 0.05792 - Eigenvalues --- 0.08200 0.11028 0.12164 0.13578 0.14355 - Eigenvalues --- 0.17118 0.18737 0.30765 0.32753 0.32915 - Eigenvalues --- 0.33590 0.34489 0.35980 0.64158 - Eigenvectors required to have negative eigenvalues: - R3 R9 A1 A3 A2 - 1 -0.91228 0.38630 -0.10501 0.07592 0.02909 - R1 A4 A13 R5 R4 - 1 0.01828 -0.01375 -0.00962 -0.00826 -0.00760 - Angle between quadratic step and forces= 75.47 degrees. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00001292 RMS(Int)= 0.00000000 - Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 3.77D-05 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.48564 0.00000 0.00000 0.00000 0.00000 2.48564 - R2 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 - R3 2.80539 -0.00000 0.00000 0.00001 0.00001 2.80540 - R4 2.84202 0.00000 0.00000 0.00000 0.00000 2.84202 - R5 2.06961 0.00000 0.00000 0.00000 0.00000 2.06961 - R6 2.06917 0.00000 0.00000 0.00000 0.00000 2.06917 - R7 2.06089 0.00000 0.00000 0.00000 0.00000 2.06089 - R8 2.06917 0.00000 0.00000 0.00000 0.00000 2.06917 - R9 1.62256 0.00000 0.00000 -0.00000 -0.00000 1.62256 - A1 2.29101 -0.00000 0.00000 0.00000 0.00000 2.29101 - A2 2.05893 0.00000 0.00000 0.00001 0.00001 2.05894 - A3 1.93324 -0.00000 0.00000 -0.00001 -0.00001 1.93323 - A4 2.21071 0.00000 0.00000 0.00000 0.00000 2.21071 - A5 2.05496 -0.00000 0.00000 -0.00000 -0.00000 2.05496 - A6 2.01751 -0.00000 0.00000 -0.00000 -0.00000 2.01751 - A7 1.93100 -0.00000 0.00000 0.00000 0.00000 1.93100 - A8 1.94701 0.00000 0.00000 0.00000 0.00000 1.94701 - A9 1.93100 -0.00000 0.00000 -0.00000 -0.00000 1.93100 - A10 1.89346 0.00000 0.00000 0.00000 0.00000 1.89347 - A11 1.86544 -0.00000 0.00000 0.00000 0.00000 1.86544 - A12 1.89347 0.00000 0.00000 -0.00000 -0.00000 1.89347 - A13 3.13300 0.00000 0.00000 0.00001 0.00001 3.13300 - A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 - D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D3 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 - D4 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 - D5 -2.10958 -0.00000 0.00000 -0.00002 -0.00002 -2.10959 - D6 0.00002 -0.00000 0.00000 -0.00002 -0.00002 -0.00000 - D7 2.10961 -0.00000 0.00000 -0.00002 -0.00002 2.10959 - D8 1.03201 -0.00000 0.00000 -0.00002 -0.00002 1.03200 - D9 -3.14158 -0.00000 0.00000 -0.00002 -0.00002 3.14159 - D10 -1.03198 -0.00000 0.00000 -0.00002 -0.00002 -1.03200 - Item Value Threshold Converged? - Maximum Force 0.000001 0.000015 YES - RMS Force 0.000000 0.000010 YES - Maximum Displacement 0.000038 0.000060 YES - RMS Displacement 0.000013 0.000040 YES - Predicted change in Energy=-6.618531D-12 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.3153 -DE/DX = 0.0 ! - ! R2 R(1,5) 1.0825 -DE/DX = 0.0 ! - ! R3 R(1,6) 1.4846 -DE/DX = 0.0 ! - ! R4 R(2,3) 1.5039 -DE/DX = 0.0 ! - ! R5 R(2,4) 1.0952 -DE/DX = 0.0 ! - ! R6 R(3,8) 1.095 -DE/DX = 0.0 ! - ! R7 R(3,9) 1.0906 -DE/DX = 0.0 ! - ! R8 R(3,10) 1.095 -DE/DX = 0.0 ! - ! R9 R(6,7) 0.8586 -DE/DX = 0.0 ! - ! A1 A(2,1,5) 131.2654 -DE/DX = 0.0 ! - ! A2 A(2,1,6) 117.9682 -DE/DX = 0.0 ! - ! A3 A(5,1,6) 110.7664 -DE/DX = 0.0 ! - ! A4 A(1,2,3) 126.6642 -DE/DX = 0.0 ! - ! A5 A(1,2,4) 117.7407 -DE/DX = 0.0 ! - ! A6 A(3,2,4) 115.5951 -DE/DX = 0.0 ! - ! A7 A(2,3,8) 110.6379 -DE/DX = 0.0 ! - ! A8 A(2,3,9) 111.5556 -DE/DX = 0.0 ! - ! A9 A(2,3,10) 110.6379 -DE/DX = 0.0 ! - ! A10 A(8,3,9) 108.4875 -DE/DX = 0.0 ! - ! A11 A(8,3,10) 106.882 -DE/DX = 0.0 ! - ! A12 A(9,3,10) 108.4876 -DE/DX = 0.0 ! - ! A13 L(1,6,7,9,-1) 179.5076 -DE/DX = 0.0 ! - ! A14 L(1,6,7,9,-2) 179.9999 -DE/DX = 0.0 ! - ! D1 D(5,1,2,3) -180.0001 -DE/DX = 0.0 ! - ! D2 D(5,1,2,4) -0.0001 -DE/DX = 0.0 ! - ! D3 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! - ! D4 D(6,1,2,4) -179.9999 -DE/DX = 0.0 ! - ! D5 D(1,2,3,8) -120.8699 -DE/DX = 0.0 ! - ! D6 D(1,2,3,9) 0.001 -DE/DX = 0.0 ! - ! D7 D(1,2,3,10) 120.8719 -DE/DX = 0.0 ! - ! D8 D(4,2,3,8) 59.1301 -DE/DX = 0.0 ! - ! D9 D(4,2,3,9) 180.0009 -DE/DX = 0.0 ! - ! 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10708117,0.00068382,0.00014605,0.00003332,-0.00011339,-0.00067120,-0.0 - 0000300,-0.00000718,0.00009510,-0.00013687,-0.00004438,0.00002931,0.00 - 000078,0.01251715,-0.02058974,0.01992100,-0.00326138,0.00314251,-0.003 - 54160,-0.07556730,0.16417871,0.00006239,0.00066974,0.00126346,-0.00291 - 375,-0.00209146,-0.00104801,-0.06470661,0.10721192,-0.15188271,-0.0004 - 3545,-0.00023636,0.00030140,-0.00024676,-0.00032407,0.00010581,0.00000 - 051,0.00033357,-0.00013431,-0.00012765,0.00002155,0.00009534,0.0051475 - 3,-0.00684374,0.00674457,-0.01246076,0.01910595,-0.01697703,0.07568055 - ,-0.11784710,0.16153148\\0.00000018,0.00000003,-0.00000006,0.00000028, - 0.00000009,0.00000023,0.,0.00000002,-0.00000008,0.00000020,0.00000014, - 0.00000035,-0.00000032,-0.00000003,0.00000023,-0.00000075,0.,0.0000005 - 0,-0.00000021,-0.00000013,-0.00000049,0.00000025,0.00000013,-0.0000001 - 3,0.00000005,-0.00000005,-0.00000044,0.00000031,-0.00000019,-0.0000001 - 1\\\@ - - - TOWERING GENIUS DISDAINS A BEATEN PATH. IT SEEKS - REGIONS HITHERTO UNEXPLORED. - - -- ABRAHAM LINCOLN - Leave Link 9999 at Sat Jun 26 11:29:27 2021, MaxMem= 3355443200 cpu: 0.1 - Job cpu time: 0 days 0 hours 8 minutes 39.7 seconds. - File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 4 Scr= 1 - Normal termination of Gaussian 09 at Sat Jun 26 11:29:27 2021. - (Enter /Local/ce_dana/g09/l1.exe) - Link1: Proceeding to internal job step number 3. - ---------------------------------------------------------------- - #P Geom=AllCheck Guess=TCheck SCRF=Check Test CCSD(T)/6-31+G(d') - ---------------------------------------------------------------- - 1/5=1,6=100,7=10,8=5,11=1,29=7,38=1,40=1/1; - 2/12=2,40=1/2; - 3/5=11,6=6,7=11,11=9,14=-4,16=1,25=1,30=1,70=2,75=-5,116=-2/1,2,3; - 4/5=101/1; - 5/5=2,8=3,13=1,32=2,87=12/2,8; - 8/6=4,9=120000,10=1,87=12/1,4; - 9/5=7,14=2,87=12/13; - 6/7=2,8=2,9=2,10=2/1; - 99/5=1,9=1/99; - Leave Link 1 at Sat Jun 26 11:29:27 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l101.exe) - Structure from the checkpoint file: "check.chk" - --- - TS0 - --- - Charge = 0 Multiplicity = 2 - Redundant internal coordinates found in file. - C,0,0.7589346795,0.3479552504,0.2878227628 - C,0,0.038735651,0.0400727678,-0.7688920355 - C,0,-1.4503841792,-0.1660601616,-0.8117536655 - H,0,0.5610258317,-0.082522885,-1.7236851471 - H,0,1.8226054328,0.5123277932,0.403704699 - H,0,0.0560925485,0.5153446106,1.5846975647 - H,0,-0.3568268913,0.6106397905,2.3314571765 - H,0,-1.6904461688,-1.1738202628,-1.166325151 - H,0,-1.9023873168,-0.0284742795,0.1711579661 - H,0,-1.9172835874,0.5363323766,-1.5100231701 - Recover connectivity data from disk. - NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 12 12 12 1 1 1 1 1 1 1 - AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 0 1 1 1 1 1 1 1 - AtZEff= -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Sat Jun 26 11:29:28 2021, MaxMem= 3355443200 cpu: 0.8 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.758935 0.347955 0.287823 - 2 6 0 0.038736 0.040073 -0.768892 - 3 6 0 -1.450384 -0.166060 -0.811754 - 4 1 0 0.561026 -0.082523 -1.723685 - 5 1 0 1.822605 0.512328 0.403705 - 6 1 0 0.056093 0.515345 1.584698 - 7 1 0 -0.356827 0.610640 2.331457 - 8 1 0 -1.690446 -1.173820 -1.166325 - 9 1 0 -1.902387 -0.028474 0.171158 - 10 1 0 -1.917284 0.536332 -1.510023 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.315342 0.000000 - 3 C 2.520788 1.503930 0.000000 - 4 H 2.066554 1.095193 2.210061 0.000000 - 5 H 1.082517 2.186367 3.556685 2.543859 0.000000 - 6 H 1.484551 2.401160 2.911488 3.399676 2.124928 - 7 H 2.343154 3.177134 3.417441 4.215105 2.911326 - 8 H 3.229522 2.149781 1.094957 2.563339 4.201145 - 9 H 2.690343 2.157858 1.090574 3.108337 3.771222 - 10 H 3.229532 2.149781 1.094957 2.563328 4.201155 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 0.858623 0.000000 - 8 H 3.670395 4.146965 0.000000 - 9 H 2.475778 2.732054 1.773583 0.000000 - 10 H 3.670416 4.146989 1.759035 1.773584 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.01D-15 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.230885 -0.116434 -0.000000 - 2 6 0 -0.003237 -0.571480 -0.000000 - 3 6 0 -1.263167 0.249728 -0.000000 - 4 1 0 -0.146203 -1.657301 0.000001 - 5 1 0 2.182268 -0.632878 0.000001 - 6 1 0 1.430520 1.354633 -0.000000 - 7 1 0 1.538667 2.206418 0.000001 - 8 1 0 -1.873568 0.020004 0.879527 - 9 1 0 -1.044990 1.318256 -0.000017 - 10 1 0 -1.873585 0.019978 -0.879508 - --------------------------------------------------------------------- - Rotational constants (GHZ): 28.5240462 8.9407545 7.1055494 - Leave Link 202 at Sat Jun 26 11:29:28 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-31+(d') (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 71 symmetry adapted cartesian basis functions of A symmetry. - There are 71 symmetry adapted basis functions of A symmetry. - 71 basis functions, 124 primitive gaussians, 71 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 74.3354491799 Hartrees. - IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:29:28 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 71 RedAO= T EigKep= 1.26D-04 NBF= 71 - NBsUse= 71 1.00D-06 EigRej= -1.00D+00 NBFU= 71 - Leave Link 302 at Sat Jun 26 11:29:29 2021, MaxMem= 3355443200 cpu: 1.5 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:29:29 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7620 S= 0.5060 - Leave Link 401 at Sat Jun 26 11:29:29 2021, MaxMem= 3355443200 cpu: 0.3 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=7412645. - IVT= 22321 IEndB= 22321 NGot= 3355443200 MDV= 3348885188 - LenX= 3348885188 LenY= 3348879706 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 2556 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -117.507610744410 - DIIS: error= 1.27D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -117.507610744410 IErMin= 1 ErrMin= 1.27D-02 - ErrMax= 1.27D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.41D-02 BMatP= 8.41D-02 - IDIUse=3 WtCom= 8.73D-01 WtEn= 1.27D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.517 Goal= None Shift= 0.000 - Gap= 0.451 Goal= None Shift= 0.000 - GapD= 0.451 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. - RMSDP=7.61D-03 MaxDP=1.19D-01 OVMax= 4.24D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -117.524950908766 Delta-E= -0.017340164356 Rises=F Damp=F - DIIS: error= 3.75D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -117.524950908766 IErMin= 2 ErrMin= 3.75D-03 - ErrMax= 3.75D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-03 BMatP= 8.41D-02 - IDIUse=3 WtCom= 9.63D-01 WtEn= 3.75D-02 - Coeff-Com: -0.852D-01 0.109D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.820D-01 0.108D+01 - Gap= 0.444 Goal= None Shift= 0.000 - Gap= 0.450 Goal= None Shift= 0.000 - RMSDP=2.39D-03 MaxDP=6.24D-02 DE=-1.73D-02 OVMax= 1.57D-02 - - Cycle 3 Pass 1 IDiag 1: - E= -117.527042970511 Delta-E= -0.002092061744 Rises=F Damp=F - DIIS: error= 2.18D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -117.527042970511 IErMin= 3 ErrMin= 2.18D-03 - ErrMax= 2.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.25D-04 BMatP= 4.09D-03 - IDIUse=3 WtCom= 9.78D-01 WtEn= 2.18D-02 - Coeff-Com: -0.376D-01 0.122D+00 0.915D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.368D-01 0.120D+00 0.917D+00 - Gap= 0.443 Goal= None Shift= 0.000 - Gap= 0.446 Goal= None Shift= 0.000 - RMSDP=5.96D-04 MaxDP=1.77D-02 DE=-2.09D-03 OVMax= 1.15D-02 - - Cycle 4 Pass 1 IDiag 1: - E= -117.527630325804 Delta-E= -0.000587355293 Rises=F Damp=F - DIIS: error= 1.35D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -117.527630325804 IErMin= 4 ErrMin= 1.35D-03 - ErrMax= 1.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-04 BMatP= 8.25D-04 - IDIUse=3 WtCom= 9.87D-01 WtEn= 1.35D-02 - Coeff-Com: 0.251D-01-0.221D+00-0.254D+00 0.145D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.247D-01-0.218D+00-0.250D+00 0.144D+01 - Gap= 0.447 Goal= None Shift= 0.000 - Gap= 0.448 Goal= None Shift= 0.000 - RMSDP=7.07D-04 MaxDP=2.23D-02 DE=-5.87D-04 OVMax= 1.66D-02 - - Cycle 5 Pass 1 IDiag 1: - E= -117.528151920559 Delta-E= -0.000521594756 Rises=F Damp=F - DIIS: error= 1.31D-03 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -117.528151920559 IErMin= 5 ErrMin= 1.31D-03 - ErrMax= 1.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-04 BMatP= 3.19D-04 - IDIUse=3 WtCom= 9.87D-01 WtEn= 1.31D-02 - Coeff-Com: -0.599D-02 0.850D-01-0.440D-02-0.608D+00 0.153D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.592D-02 0.839D-01-0.435D-02-0.600D+00 0.153D+01 - Gap= 0.448 Goal= None Shift= 0.000 - Gap= 0.449 Goal= None Shift= 0.000 - RMSDP=3.17D-04 MaxDP=7.51D-03 DE=-5.22D-04 OVMax= 1.70D-02 - - Cycle 6 Pass 1 IDiag 1: - E= -117.528550558932 Delta-E= -0.000398638372 Rises=F Damp=F - DIIS: error= 1.04D-03 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -117.528550558932 IErMin= 6 ErrMin= 1.04D-03 - ErrMax= 1.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-04 BMatP= 1.79D-04 - IDIUse=3 WtCom= 9.90D-01 WtEn= 1.04D-02 - Coeff-Com: -0.126D-01 0.113D+00 0.137D+00-0.681D+00-0.417D+00 0.186D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.125D-01 0.112D+00 0.136D+00-0.673D+00-0.412D+00 0.185D+01 - Gap= 0.448 Goal= None Shift= 0.000 - Gap= 0.450 Goal= None Shift= 0.000 - RMSDP=4.33D-04 MaxDP=1.14D-02 DE=-3.99D-04 OVMax= 2.57D-02 - - Cycle 7 Pass 1 IDiag 1: - E= -117.529097377939 Delta-E= -0.000546819007 Rises=F Damp=F - DIIS: error= 9.54D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -117.529097377939 IErMin= 7 ErrMin= 9.54D-04 - ErrMax= 9.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-04 BMatP= 1.48D-04 - IDIUse=3 WtCom= 9.90D-01 WtEn= 9.54D-03 - Coeff-Com: 0.170D-01-0.211D+00-0.723D-01 0.157D+01-0.293D+01-0.815D+00 - Coeff-Com: 0.345D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.100D+01 - Coeff: 0.169D-01-0.209D+00-0.716D-01 0.155D+01-0.290D+01-0.807D+00 - Coeff: 0.342D+01 - Gap= 0.450 Goal= None Shift= 0.000 - Gap= 0.454 Goal= None Shift= 0.000 - RMSDP=1.26D-03 MaxDP=3.39D-02 DE=-5.47D-04 OVMax= 7.28D-02 - - Cycle 8 Pass 1 IDiag 1: - E= -117.529983741972 Delta-E= -0.000886364033 Rises=F Damp=F - DIIS: error= 1.95D-04 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -117.529983741972 IErMin= 8 ErrMin= 1.95D-04 - ErrMax= 1.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-05 BMatP= 1.07D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.95D-03 - Coeff-Com: -0.286D-02 0.455D-01-0.131D-01-0.220D+00 0.711D+00 0.814D-01 - Coeff-Com: -0.901D+00 0.130D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.285D-02 0.454D-01-0.131D-01-0.220D+00 0.709D+00 0.812D-01 - Coeff: -0.899D+00 0.130D+01 - Gap= 0.450 Goal= None Shift= 0.000 - Gap= 0.455 Goal= None Shift= 0.000 - RMSDP=9.99D-05 MaxDP=1.83D-03 DE=-8.86D-04 OVMax= 1.92D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -117.529992446675 Delta-E= -0.000008704703 Rises=F Damp=F - DIIS: error= 1.09D-04 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -117.529992446675 IErMin= 9 ErrMin= 1.09D-04 - ErrMax= 1.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-06 BMatP= 1.00D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03 - Coeff-Com: -0.117D-04 0.291D-02-0.116D-02-0.714D-01 0.213D+00-0.100D-01 - Coeff-Com: -0.320D+00 0.656D-01 0.112D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.117D-04 0.290D-02-0.116D-02-0.713D-01 0.213D+00-0.999D-02 - Coeff: -0.320D+00 0.655D-01 0.112D+01 - Gap= 0.450 Goal= None Shift= 0.000 - Gap= 0.456 Goal= None Shift= 0.000 - RMSDP=1.62D-04 MaxDP=4.44D-03 DE=-8.70D-06 OVMax= 9.19D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -117.530003894896 Delta-E= -0.000011448221 Rises=F Damp=F - DIIS: error= 3.65D-05 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -117.530003894896 IErMin=10 ErrMin= 3.65D-05 - ErrMax= 3.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-07 BMatP= 2.89D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.278D-05-0.118D-02 0.444D-02 0.284D-02-0.742D-01 0.513D-01 - Coeff-Com: 0.744D-01-0.181D+00-0.459D-01 0.117D+01 - Coeff: 0.278D-05-0.118D-02 0.444D-02 0.284D-02-0.742D-01 0.513D-01 - Coeff: 0.744D-01-0.181D+00-0.459D-01 0.117D+01 - Gap= 0.450 Goal= None Shift= 0.000 - Gap= 0.456 Goal= None Shift= 0.000 - RMSDP=2.29D-05 MaxDP=5.78D-04 DE=-1.14D-05 OVMax= 1.14D-03 - - Cycle 11 Pass 1 IDiag 1: - E= -117.530004224722 Delta-E= -0.000000329826 Rises=F Damp=F - DIIS: error= 1.46D-05 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -117.530004224722 IErMin=11 ErrMin= 1.46D-05 - ErrMax= 1.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-08 BMatP= 3.37D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.122D-03 0.162D-02-0.152D-02 0.253D-02 0.795D-02-0.959D-02 - Coeff-Com: 0.646D-02 0.721D-01-0.247D+00-0.404D+00 0.157D+01 - Coeff: -0.122D-03 0.162D-02-0.152D-02 0.253D-02 0.795D-02-0.959D-02 - Coeff: 0.646D-02 0.721D-01-0.247D+00-0.404D+00 0.157D+01 - Gap= 0.450 Goal= None Shift= 0.000 - Gap= 0.456 Goal= None Shift= 0.000 - RMSDP=8.40D-06 MaxDP=1.32D-04 DE=-3.30D-07 OVMax= 1.58D-04 - - Cycle 12 Pass 1 IDiag 1: - E= -117.530004305730 Delta-E= -0.000000081008 Rises=F Damp=F - DIIS: error= 4.51D-06 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -117.530004305730 IErMin=12 ErrMin= 4.51D-06 - ErrMax= 4.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.36D-09 BMatP= 7.33D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.810D-04-0.782D-03-0.833D-03 0.281D-02 0.109D-01-0.185D-01 - Coeff-Com: -0.895D-02 0.252D-01 0.403D-01-0.138D+00-0.250D+00 0.134D+01 - Coeff: 0.810D-04-0.782D-03-0.833D-03 0.281D-02 0.109D-01-0.185D-01 - Coeff: -0.895D-02 0.252D-01 0.403D-01-0.138D+00-0.250D+00 0.134D+01 - Gap= 0.450 Goal= None Shift= 0.000 - Gap= 0.456 Goal= None Shift= 0.000 - RMSDP=9.87D-06 MaxDP=2.45D-04 DE=-8.10D-08 OVMax= 5.11D-04 - - Cycle 13 Pass 1 IDiag 1: - E= -117.530004313525 Delta-E= -0.000000007795 Rises=F Damp=F - DIIS: error= 4.42D-06 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -117.530004313525 IErMin=13 ErrMin= 4.42D-06 - ErrMax= 4.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-09 BMatP= 9.36D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.495D-04 0.435D-03 0.647D-03-0.281D-02-0.392D-02 0.947D-02 - Coeff-Com: 0.462D-02-0.199D-01 0.184D-01 0.654D-01-0.646D-01-0.312D+00 - Coeff-Com: 0.130D+01 - Coeff: -0.495D-04 0.435D-03 0.647D-03-0.281D-02-0.392D-02 0.947D-02 - Coeff: 0.462D-02-0.199D-01 0.184D-01 0.654D-01-0.646D-01-0.312D+00 - Coeff: 0.130D+01 - Gap= 0.450 Goal= None Shift= 0.000 - Gap= 0.456 Goal= None Shift= 0.000 - RMSDP=7.09D-06 MaxDP=1.95D-04 DE=-7.80D-09 OVMax= 4.09D-04 - - Cycle 14 Pass 1 IDiag 1: - E= -117.530004321152 Delta-E= -0.000000007627 Rises=F Damp=F - DIIS: error= 2.47D-06 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -117.530004321152 IErMin=14 ErrMin= 2.47D-06 - ErrMax= 2.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-10 BMatP= 2.67D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.165D-04-0.186D-03-0.277D-04 0.121D-02-0.260D-02-0.692D-03 - Coeff-Com: 0.290D-02-0.196D-02-0.941D-02 0.264D-01 0.407D-01-0.245D+00 - Coeff-Com: 0.439D-01 0.114D+01 - Coeff: 0.165D-04-0.186D-03-0.277D-04 0.121D-02-0.260D-02-0.692D-03 - Coeff: 0.290D-02-0.196D-02-0.941D-02 0.264D-01 0.407D-01-0.245D+00 - Coeff: 0.439D-01 0.114D+01 - Gap= 0.450 Goal= None Shift= 0.000 - Gap= 0.456 Goal= None Shift= 0.000 - RMSDP=3.14D-06 MaxDP=8.33D-05 DE=-7.63D-09 OVMax= 1.74D-04 - - Cycle 15 Pass 1 IDiag 1: - E= -117.530004324683 Delta-E= -0.000000003530 Rises=F Damp=F - DIIS: error= 5.42D-07 at cycle 15 NSaved= 15. - NSaved=15 IEnMin=15 EnMin= -117.530004324683 IErMin=15 ErrMin= 5.42D-07 - ErrMax= 5.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-11 BMatP= 8.46D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.683D-05 0.932D-04-0.382D-04-0.431D-03 0.169D-02-0.188D-03 - Coeff-Com: -0.203D-02 0.324D-02-0.590D-03-0.188D-01 0.294D-02 0.126D+00 - Coeff-Com: -0.270D+00-0.421D+00 0.158D+01 - Coeff: -0.683D-05 0.932D-04-0.382D-04-0.431D-03 0.169D-02-0.188D-03 - Coeff: -0.203D-02 0.324D-02-0.590D-03-0.188D-01 0.294D-02 0.126D+00 - Coeff: -0.270D+00-0.421D+00 0.158D+01 - Gap= 0.450 Goal= None Shift= 0.000 - Gap= 0.456 Goal= None Shift= 0.000 - RMSDP=6.47D-07 MaxDP=1.72D-05 DE=-3.53D-09 OVMax= 3.52D-05 - - Cycle 16 Pass 1 IDiag 1: - E= -117.530004324823 Delta-E= -0.000000000141 Rises=F Damp=F - DIIS: error= 1.27D-07 at cycle 16 NSaved= 16. - NSaved=16 IEnMin=16 EnMin= -117.530004324823 IErMin=16 ErrMin= 1.27D-07 - ErrMax= 1.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-12 BMatP= 5.04D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.163D-05-0.226D-04 0.728D-05 0.760D-04-0.287D-03 0.613D-05 - Coeff-Com: 0.389D-03-0.697D-03 0.968D-03 0.371D-02-0.546D-02-0.188D-01 - Coeff-Com: 0.100D+00 0.167D-01-0.546D+00 0.145D+01 - Coeff: 0.163D-05-0.226D-04 0.728D-05 0.760D-04-0.287D-03 0.613D-05 - Coeff: 0.389D-03-0.697D-03 0.968D-03 0.371D-02-0.546D-02-0.188D-01 - Coeff: 0.100D+00 0.167D-01-0.546D+00 0.145D+01 - Gap= 0.450 Goal= None Shift= 0.000 - Gap= 0.456 Goal= None Shift= 0.000 - RMSDP=1.49D-07 MaxDP=3.61D-06 DE=-1.41D-10 OVMax= 7.79D-06 - - Cycle 17 Pass 1 IDiag 1: - E= -117.530004324833 Delta-E= -0.000000000009 Rises=F Damp=F - DIIS: error= 2.77D-08 at cycle 17 NSaved= 17. - NSaved=17 IEnMin=17 EnMin= -117.530004324833 IErMin=17 ErrMin= 2.77D-08 - ErrMax= 2.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-13 BMatP= 3.60D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.145D-06 0.182D-05 0.261D-05 0.452D-05-0.781D-04 0.813D-04 - Coeff-Com: 0.148D-05-0.632D-04-0.335D-03 0.479D-03 0.214D-02-0.582D-02 - Coeff-Com: -0.176D-01 0.475D-01 0.643D-01-0.650D+00 0.156D+01 - Coeff: -0.145D-06 0.182D-05 0.261D-05 0.452D-05-0.781D-04 0.813D-04 - Coeff: 0.148D-05-0.632D-04-0.335D-03 0.479D-03 0.214D-02-0.582D-02 - Coeff: -0.176D-01 0.475D-01 0.643D-01-0.650D+00 0.156D+01 - Gap= 0.450 Goal= None Shift= 0.000 - Gap= 0.456 Goal= None Shift= 0.000 - RMSDP=3.49D-08 MaxDP=9.89D-07 DE=-9.04D-12 OVMax= 8.80D-07 - - Cycle 18 Pass 1 IDiag 1: - E= -117.530004324833 Delta-E= -0.000000000000 Rises=F Damp=F - DIIS: error= 7.13D-09 at cycle 18 NSaved= 18. - NSaved=18 IEnMin=18 EnMin= -117.530004324833 IErMin=18 ErrMin= 7.13D-09 - ErrMax= 7.13D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-14 BMatP= 2.77D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.412D-07-0.263D-06-0.218D-05-0.109D-05 0.453D-04-0.363D-04 - Coeff-Com: -0.333D-04 0.921D-04 0.788D-04-0.558D-03-0.463D-03 0.406D-02 - Coeff-Com: -0.425D-03-0.196D-01 0.910D-02 0.180D+00-0.698D+00 0.153D+01 - Coeff: 0.412D-07-0.263D-06-0.218D-05-0.109D-05 0.453D-04-0.363D-04 - Coeff: -0.333D-04 0.921D-04 0.788D-04-0.558D-03-0.463D-03 0.406D-02 - Coeff: -0.425D-03-0.196D-01 0.910D-02 0.180D+00-0.698D+00 0.153D+01 - Gap= 0.450 Goal= None Shift= 0.000 - Gap= 0.456 Goal= None Shift= 0.000 - RMSDP=7.76D-09 MaxDP=2.09D-07 DE=-2.56D-13 OVMax= 1.08D-07 - - SCF Done: E(UHF) = -117.530004325 A.U. after 18 cycles - NFock= 18 Conv=0.78D-08 -V/T= 2.0014 - = 0.0000 = 0.0000 = 0.5000 = 0.9524 S= 0.5965 - = 0.00000000000 - KE= 1.173602737856D+02 PE=-4.212419853444D+02 EE= 1.120162580541D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.9524, after 0.7662 - Leave Link 502 at Sat Jun 26 11:29:30 2021, MaxMem= 3355443200 cpu: 5.0 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:29:30 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l801.exe) - Windowed orbitals will be sorted by symmetry type. - ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 - ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - Largest valence mixing into a core orbital is 1.92D-04 - Largest core mixing into a valence orbital is 3.73D-05 - Largest valence mixing into a core orbital is 2.15D-04 - Largest core mixing into a valence orbital is 3.83D-05 - Range of M.O.s used for correlation: 4 71 - NBasis= 71 NAE= 13 NBE= 12 NFC= 3 NFV= 0 - NROrb= 68 NOA= 10 NOB= 9 NVA= 58 NVB= 59 - - **** Warning!!: The largest alpha MO coefficient is 0.39732629D+02 - - - **** Warning!!: The largest beta MO coefficient is 0.38500073D+02 - - Leave Link 801 at Sat Jun 26 11:29:30 2021, MaxMem= 3355443200 cpu: 1.2 - (Enter /Local/ce_dana/g09/l804.exe) - Open-shell transformation, MDV= 3355443200 ITran=4 ISComp=1. - Semi-Direct transformation. - ModeAB= 2 MOrb= 10 LenV= 3355071945 - LASXX= 1396660 LTotXX= 1396660 LenRXX= 1396660 - LTotAB= 1489710 MaxLAS= 1738080 LenRXY= 1738080 - NonZer= 2793320 LenScr= 4884992 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 8019732 - MaxDsk= -1 SrtSym= F ITran= 4 - DoSDTr: NPSUse= 10 - JobTyp=1 Pass 1: I= 1 to 10. - (rs|ai) integrals will be sorted in core. - Complete sort for first half transformation. - First half transformation complete. - Begin second half transformation for I= 10. - Begin second half transformation for I= 10. - Complete sort for second half transformation. - Second half transformation complete. - ModeAB= 2 MOrb= 9 LenV= 3355071945 - LASXX= 1271880 LTotXX= 1271880 LenRXX= 1564272 - LTotAB= 985536 MaxLAS= 1564272 LenRXY= 985536 - NonZer= 2543760 LenScr= 4577280 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 7127088 - MaxDsk= -1 SrtSym= F ITran= 4 - DoSDTr: NPSUse= 10 - JobTyp=2 Pass 1: I= 1 to 9. - (rs|ai) integrals will be sorted in core. - Complete sort for first half transformation. - First half transformation complete. - Complete sort for second half transformation. - Second half transformation complete. - SymMOI: orbitals are not symmetric. - Spin components of T(2) and E(2): - alpha-alpha T2 = 0.1767832665D-01 E2= -0.4871444272D-01 - alpha-beta T2 = 0.1042927942D+00 E2= -0.2899419291D+00 - beta-beta T2 = 0.1542353404D-01 E2= -0.4165764550D-01 - ANorm= 0.1066487063D+01 - E2 = -0.3803140173D+00 EUMP2 = -0.11791031834212D+03 - (S**2,0)= 0.95239D+00 (S**2,1)= 0.89581D+00 - E(PUHF)= -0.11754559590D+03 E(PMP2)= -0.11792382956D+03 - Leave Link 804 at Sat Jun 26 11:29:31 2021, MaxMem= 3355443200 cpu: 10.7 - (Enter /Local/ce_dana/g09/l913.exe) - CIDS: MDV= 3355443200. - Frozen-core window: NFC= 3 NFV= 0. - IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 - Using original routines for 1st iteration, S=T. - Using DD4UQ or CC4UQ for 2nd and later iterations. - Keep R2 and R3 ints in memory in canonical form, NReq=7357041. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 2556 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - CCSD(T) - ======= - Iterations= 50 Convergence= 0.100D-06 - Iteration Nr. 1 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - E(PMP3)= -0.11795641284D+03 - MP4(R+Q)= 0.70047315D-02 - Maximum subspace dimension= 5 - Norm of the A-vectors is 6.8899024D-01 conv= 1.00D-05. - RLE energy= -0.4113158717 - E3= -0.35642845D-01 EUMP3= -0.11794596119D+03 - E4(DQ)= -0.45121684D-02 UMP4(DQ)= -0.11795047336D+03 - E4(SDQ)= -0.97922782D-02 UMP4(SDQ)= -0.11795575347D+03 - VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: - DE(Corr)= -0.40897919 E(Corr)= -117.93898352 - NORM(A)= 0.10820604D+01 - Iteration Nr. 2 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 2.6957775D-01 conv= 1.00D-05. - RLE energy= -0.4288955393 - DE(Corr)= -0.42358622 E(CORR)= -117.95359055 Delta=-1.46D-02 - NORM(A)= 0.10951944D+01 - Iteration Nr. 3 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 9.4394770D-02 conv= 1.00D-05. - RLE energy= -0.4322050966 - DE(Corr)= -0.42882940 E(CORR)= -117.95883373 Delta=-5.24D-03 - NORM(A)= 0.11049903D+01 - Iteration Nr. 4 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 5.5686168D-02 conv= 1.00D-05. - RLE energy= -0.4336486966 - DE(Corr)= -0.43240966 E(CORR)= -117.96241398 Delta=-3.58D-03 - NORM(A)= 0.11112846D+01 - Iteration Nr. 5 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 2.9905214D-02 conv= 1.00D-05. - RLE energy= -0.4337416062 - DE(Corr)= -0.43354779 E(CORR)= -117.96355212 Delta=-1.14D-03 - NORM(A)= 0.11129568D+01 - Iteration Nr. 6 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 1.1319636D-02 conv= 1.00D-05. - RLE energy= -0.4336757826 - DE(Corr)= -0.43372235 E(CORR)= -117.96372668 Delta=-1.75D-04 - NORM(A)= 0.11132894D+01 - Iteration Nr. 7 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 5.0862238D-03 conv= 1.00D-05. - RLE energy= -0.4337694436 - DE(Corr)= -0.43374365 E(CORR)= -117.96374798 Delta=-2.13D-05 - NORM(A)= 0.11133661D+01 - Iteration Nr. 8 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 2.0161509D-03 conv= 1.00D-05. - RLE energy= -0.4337441405 - DE(Corr)= -0.43374730 E(CORR)= -117.96375162 Delta=-3.64D-06 - NORM(A)= 0.11133646D+01 - Iteration Nr. 9 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 8.8900948D-04 conv= 1.00D-05. - RLE energy= -0.4337537580 - DE(Corr)= -0.43375064 E(CORR)= -117.96375497 Delta=-3.35D-06 - NORM(A)= 0.11133646D+01 - Iteration Nr. 10 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 4.5677792D-04 conv= 1.00D-05. - RLE energy= -0.4337503652 - DE(Corr)= -0.43375010 E(CORR)= -117.96375443 Delta= 5.45D-07 - NORM(A)= 0.11133634D+01 - Iteration Nr. 11 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 2.4023511D-04 conv= 1.00D-05. - RLE energy= -0.4337511201 - DE(Corr)= -0.43375100 E(CORR)= -117.96375533 Delta=-9.00D-07 - NORM(A)= 0.11133646D+01 - Iteration Nr. 12 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 1.1060425D-04 conv= 1.00D-05. - RLE energy= -0.4337514222 - DE(Corr)= -0.43375105 E(CORR)= -117.96375537 Delta=-4.78D-08 - NORM(A)= 0.11133669D+01 - Iteration Nr. 13 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 5.2770844D-05 conv= 1.00D-05. - RLE energy= -0.4337516472 - DE(Corr)= -0.43375146 E(CORR)= -117.96375578 Delta=-4.12D-07 - NORM(A)= 0.11133690D+01 - Iteration Nr. 14 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 2.5090511D-05 conv= 1.00D-05. - RLE energy= -0.4337520303 - DE(Corr)= -0.43375178 E(CORR)= -117.96375611 Delta=-3.25D-07 - NORM(A)= 0.11133706D+01 - Iteration Nr. 15 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 1.5016867D-05 conv= 1.00D-05. - RLE energy= -0.4337521659 - DE(Corr)= -0.43375204 E(CORR)= -117.96375636 Delta=-2.52D-07 - NORM(A)= 0.11133716D+01 - Iteration Nr. 16 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 8.5785312D-06 conv= 1.00D-05. - RLE energy= -0.4337522649 - DE(Corr)= -0.43375220 E(CORR)= -117.96375653 Delta=-1.64D-07 - NORM(A)= 0.11133720D+01 - Iteration Nr. 17 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 4.6526193D-06 conv= 1.00D-05. - RLE energy= -0.4337522824 - DE(Corr)= -0.43375226 E(CORR)= -117.96375659 Delta=-5.94D-08 - NORM(A)= 0.11133721D+01 - CI/CC converged in 17 iterations to DelEn=-5.94D-08 Conv= 1.00D-07 ErrA1= 4.65D-06 Conv= 1.00D-05 - Largest amplitude= 9.36D-02 - Time for triples= 74.58 seconds. - T4(CCSD)= -0.15377675D-01 - T5(CCSD)= 0.95257981D-03 - CCSD(T)= -0.11797818168D+03 - - S**2, projected HF & approx projected MPn energies after annihilation of - unwanted spin states (see manual for definitions): - - spins (S**2,0) (S**2,1) PUHF PMP2 PMP3 PMP4 - annihilated - s+1 0.74037 0.74865 -117.545596 -117.923830 -117.956413 - s+1,s+2 0.75008 0.74996 -117.544685 -117.923018 -117.955708 - s+1 to s+3 0.75000 0.75000 -117.544692 -117.923023 -117.955711 - s+1 to s+4 0.75000 0.75000 -117.544692 -117.923023 -117.955711 - s+1 to s+5 0.75000 0.75000 -117.544692 - s+1 to s+6 0.75000 0.75000 -117.544692 - - Discarding MO integrals. - Leave Link 913 at Sat Jun 26 11:31:03 2021, MaxMem= 3355443200 cpu: 274.0 - (Enter /Local/ce_dana/g09/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -11.25772 -11.24130 -11.23241 -1.07794 -0.95205 - Alpha occ. eigenvalues -- -0.76759 -0.66165 -0.62408 -0.56722 -0.54119 - Alpha occ. eigenvalues -- -0.53296 -0.39769 -0.36250 - Alpha virt. eigenvalues -- 0.08773 0.09289 0.10469 0.11647 0.13073 - Alpha virt. eigenvalues -- 0.13348 0.15213 0.15355 0.17324 0.18968 - Alpha virt. eigenvalues -- 0.22367 0.22680 0.23985 0.33654 0.36432 - Alpha virt. eigenvalues -- 0.36723 0.37508 0.41636 0.45556 0.50743 - Alpha virt. eigenvalues -- 0.58096 0.77338 0.83039 0.85614 0.90216 - Alpha virt. eigenvalues -- 0.91381 0.97198 0.99248 1.02435 1.07379 - Alpha virt. eigenvalues -- 1.11062 1.13097 1.16477 1.19674 1.22289 - Alpha virt. eigenvalues -- 1.28706 1.34481 1.36254 1.37574 1.43029 - Alpha virt. eigenvalues -- 1.45758 1.57147 1.62488 1.74299 1.88451 - Alpha virt. eigenvalues -- 2.00621 2.05436 2.18055 2.23577 2.37508 - Alpha virt. eigenvalues -- 2.41116 2.44490 2.49984 2.70730 2.87058 - Alpha virt. eigenvalues -- 3.53594 3.64555 3.80788 - Beta occ. eigenvalues -- -11.25306 -11.23030 -11.22532 -1.06734 -0.91815 - Beta occ. eigenvalues -- -0.72930 -0.64309 -0.57859 -0.56844 -0.53010 - Beta occ. eigenvalues -- -0.51618 -0.37304 - Beta virt. eigenvalues -- 0.08334 0.09044 0.09969 0.10675 0.11219 - Beta virt. eigenvalues -- 0.13678 0.13883 0.15432 0.15951 0.17445 - Beta virt. eigenvalues -- 0.19215 0.22989 0.24297 0.24614 0.35077 - Beta virt. eigenvalues -- 0.36057 0.37686 0.40525 0.43280 0.45599 - Beta virt. eigenvalues -- 0.53202 0.59918 0.77922 0.85332 0.86410 - Beta virt. eigenvalues -- 0.90412 0.92875 0.97355 0.98272 1.06199 - Beta virt. eigenvalues -- 1.08675 1.12884 1.15569 1.17590 1.21887 - Beta virt. eigenvalues -- 1.23712 1.29968 1.35594 1.37368 1.38100 - Beta virt. eigenvalues -- 1.44136 1.46993 1.58486 1.68609 1.76169 - Beta virt. eigenvalues -- 1.91947 2.00511 2.06786 2.18912 2.25031 - Beta virt. eigenvalues -- 2.37798 2.41149 2.45746 2.50150 2.71495 - Beta virt. eigenvalues -- 2.88716 3.55631 3.65325 3.80914 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 C 5.674686 0.610274 -0.266651 0.032742 0.330992 -0.012588 - 2 C 0.610274 5.123442 0.151540 0.326762 -0.005529 -0.006669 - 3 C -0.266651 0.151540 5.615582 -0.049739 0.021642 0.033697 - 4 H 0.032742 0.326762 -0.049739 0.474931 -0.002288 0.001055 - 5 H 0.330992 -0.005529 0.021642 -0.002288 0.437446 -0.011804 - 6 H -0.012588 -0.006669 0.033697 0.001055 -0.011804 0.764413 - 7 H -0.156917 -0.001410 0.059806 -0.000155 0.001937 0.302650 - 8 H -0.017455 -0.032113 0.406907 -0.001110 -0.000072 0.000041 - 9 H 0.044577 -0.084937 0.400550 0.002459 0.000062 -0.000430 - 10 H -0.017453 -0.032115 0.406908 -0.001110 -0.000072 0.000041 - 7 8 9 10 - 1 C -0.156917 -0.017455 0.044577 -0.017453 - 2 C -0.001410 -0.032113 -0.084937 -0.032115 - 3 C 0.059806 0.406907 0.400550 0.406908 - 4 H -0.000155 -0.001110 0.002459 -0.001110 - 5 H 0.001937 -0.000072 0.000062 -0.000072 - 6 H 0.302650 0.000041 -0.000430 0.000041 - 7 H 0.760596 -0.000015 -0.001485 -0.000015 - 8 H -0.000015 0.486787 -0.021528 -0.032624 - 9 H -0.001485 -0.021528 0.461670 -0.021528 - 10 H -0.000015 -0.032624 -0.021528 0.486788 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 C 1.850976 -0.066392 -0.202439 0.036183 -0.047468 0.005753 - 2 C -0.066392 -0.646708 -0.030899 0.017611 0.001414 0.008211 - 3 C -0.202439 -0.030899 0.349952 -0.057365 0.018393 -0.008487 - 4 H 0.036183 0.017611 -0.057365 0.103968 -0.002563 -0.000349 - 5 H -0.047468 0.001414 0.018393 -0.002563 -0.026512 0.007079 - 6 H 0.005753 0.008211 -0.008487 -0.000349 0.007079 -0.389817 - 7 H -0.153959 0.002760 0.050393 -0.000226 0.003567 0.031936 - 8 H -0.001032 0.016306 -0.013412 0.000064 -0.000002 -0.000022 - 9 H 0.007837 0.010230 -0.019865 0.000390 -0.000059 0.000503 - 10 H -0.001032 0.016305 -0.013412 0.000064 -0.000002 -0.000022 - 7 8 9 10 - 1 C -0.153959 -0.001032 0.007837 -0.001032 - 2 C 0.002760 0.016306 0.010230 0.016305 - 3 C 0.050393 -0.013412 -0.019865 -0.013412 - 4 H -0.000226 0.000064 0.000390 0.000064 - 5 H 0.003567 -0.000002 -0.000059 -0.000002 - 6 H 0.031936 -0.000022 0.000503 -0.000022 - 7 H 0.576330 -0.000024 -0.001517 -0.000024 - 8 H -0.000024 -0.028551 0.000776 0.004946 - 9 H -0.001517 0.000776 -0.002942 0.000776 - 10 H -0.000024 0.004946 0.000776 -0.028550 - Mulliken charges and spin densities: - 1 2 - 1 C -0.222209 1.428428 - 2 C -0.049245 -0.671161 - 3 C -0.780242 0.072860 - 4 H 0.216455 0.097779 - 5 H 0.227685 -0.046152 - 6 H -0.070405 -0.345215 - 7 H 0.035009 0.509235 - 8 H 0.211181 -0.020952 - 9 H 0.220590 -0.003870 - 10 H 0.211181 -0.020952 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 C -0.029920 1.546296 - 2 C 0.167210 -0.573382 - 3 C -0.137290 0.027086 - Electronic spatial extent (au): = 233.1257 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -0.5674 Y= -0.8904 Z= 0.0000 Tot= 1.0558 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -20.5349 YY= -21.9904 ZZ= -23.5494 - XY= -1.2353 XZ= 0.0000 YZ= -0.0000 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 1.4900 YY= 0.0345 ZZ= -1.5245 - XY= -1.2353 XZ= 0.0000 YZ= -0.0000 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= -0.0995 YYY= -6.0752 ZZZ= 0.0000 XYY= -2.8022 - XXY= -4.5086 XXZ= 0.0000 XZZ= -3.5883 YZZ= -0.6366 - YYZ= -0.0000 XYZ= -0.0000 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -200.9504 YYYY= -101.7951 ZZZZ= -34.6838 XXXY= -11.2584 - XXXZ= 0.0001 YYYX= -8.2219 YYYZ= -0.0000 ZZZX= -0.0000 - ZZZY= 0.0000 XXYY= -55.1113 XXZZ= -40.7385 YYZZ= -24.3530 - XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.8552 - N-N= 7.433544917993D+01 E-N=-4.212419853380D+02 KE= 1.173602737856D+02 - Leave Link 601 at Sat Jun 26 11:31:03 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l9999.exe) - - Test job not archived. - 1\1\GINC-TECH-WN018\SP\UCCSD(T)-FC\6-31+(d')\C3H7(2)\ALONGD\26-Jun-202 - 1\0\\#P Geom=AllCheck Guess=TCheck SCRF=Check Test CCSD(T)/6-31+G(d')\ - \TS0\\0,2\C,0,0.7589346795,0.3479552504,0.2878227628\C,0,0.038735651,0 - .0400727678,-0.7688920355\C,0,-1.4503841792,-0.1660601616,-0.811753665 - 5\H,0,0.5610258317,-0.082522885,-1.7236851471\H,0,1.8226054328,0.51232 - 77932,0.403704699\H,0,0.0560925485,0.5153446106,1.5846975647\H,0,-0.35 - 68268913,0.6106397905,2.3314571765\H,0,-1.6904461688,-1.1738202628,-1. - 166325151\H,0,-1.9023873168,-0.0284742795,0.1711579661\H,0,-1.91728358 - 74,0.5363323766,-1.5100231701\\Version=ES64L-G09RevD.01\State=2-A\HF=- - 117.5300043\MP2=-117.9103183\MP3=-117.9459612\MP4D=-117.9574781\MP4DQ= - -117.9504734\PUHF=-117.5455959\PMP2-0=-117.9238296\PMP3-0=-117.9564128 - \MP4SDQ=-117.9557535\CCSD=-117.9637566\CCSD(T)=-117.9781817\S2=0.95239 - \S2-1=0.89581\S2A=0.766216\RMSD=7.762e-09\PG=C01 [X(C3H7)]\\@ - - - Change starts when someone sees the next step. - -- William Drayton - Leave Link 9999 at Sat Jun 26 11:31:03 2021, MaxMem= 3355443200 cpu: 0.1 - Job cpu time: 0 days 0 hours 4 minutes 54.6 seconds. - File lengths (MBytes): RWF= 225 Int= 0 D2E= 0 Chk= 4 Scr= 1 - Normal termination of Gaussian 09 at Sat Jun 26 11:31:03 2021. - (Enter /Local/ce_dana/g09/l1.exe) - Link1: Proceeding to internal job step number 4. - ---------------------------------------------------------- - #P Geom=AllCheck Guess=TCheck SCRF=Check Test MP4SDQ/CBSB4 - ---------------------------------------------------------- - 1/5=1,6=100,7=10,8=5,11=1,29=7,38=1,40=1/1; - 2/12=2,40=1/2; - 3/5=13,11=9,14=-4,16=1,25=1,30=1,70=2,75=-5,116=-2/1,2,3; - 4/5=101/1; - 5/5=2,8=3,13=1,32=2,87=12/2,8; - 8/6=3,9=120000,10=1,87=12/1,4; - 9/5=4,87=12/13; - 6/7=2,8=2,9=2,10=2/1; - 99/5=1,9=1/99; - Leave Link 1 at Sat Jun 26 11:31:03 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l101.exe) - Structure from the checkpoint file: "check.chk" - --- - TS0 - --- - Charge = 0 Multiplicity = 2 - Redundant internal coordinates found in file. - C,0,0.7589346795,0.3479552504,0.2878227628 - C,0,0.038735651,0.0400727678,-0.7688920355 - C,0,-1.4503841792,-0.1660601616,-0.8117536655 - H,0,0.5610258317,-0.082522885,-1.7236851471 - H,0,1.8226054328,0.5123277932,0.403704699 - H,0,0.0560925485,0.5153446106,1.5846975647 - H,0,-0.3568268913,0.6106397905,2.3314571765 - H,0,-1.6904461688,-1.1738202628,-1.166325151 - H,0,-1.9023873168,-0.0284742795,0.1711579661 - H,0,-1.9172835874,0.5363323766,-1.5100231701 - Recover connectivity data from disk. - NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 12 12 12 1 1 1 1 1 1 1 - AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 0 1 1 1 1 1 1 1 - AtZEff= -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Sat Jun 26 11:31:04 2021, MaxMem= 3355443200 cpu: 0.8 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.758935 0.347955 0.287823 - 2 6 0 0.038736 0.040073 -0.768892 - 3 6 0 -1.450384 -0.166060 -0.811754 - 4 1 0 0.561026 -0.082523 -1.723685 - 5 1 0 1.822605 0.512328 0.403705 - 6 1 0 0.056093 0.515345 1.584698 - 7 1 0 -0.356827 0.610640 2.331457 - 8 1 0 -1.690446 -1.173820 -1.166325 - 9 1 0 -1.902387 -0.028474 0.171158 - 10 1 0 -1.917284 0.536332 -1.510023 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.315342 0.000000 - 3 C 2.520788 1.503930 0.000000 - 4 H 2.066554 1.095193 2.210061 0.000000 - 5 H 1.082517 2.186367 3.556685 2.543859 0.000000 - 6 H 1.484551 2.401160 2.911488 3.399676 2.124928 - 7 H 2.343154 3.177134 3.417441 4.215105 2.911326 - 8 H 3.229522 2.149781 1.094957 2.563339 4.201145 - 9 H 2.690343 2.157858 1.090574 3.108337 3.771222 - 10 H 3.229532 2.149781 1.094957 2.563328 4.201155 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 0.858623 0.000000 - 8 H 3.670395 4.146965 0.000000 - 9 H 2.475778 2.732054 1.773583 0.000000 - 10 H 3.670416 4.146989 1.759035 1.773584 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.19D-15 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.230885 -0.116434 -0.000000 - 2 6 0 -0.003237 -0.571480 -0.000000 - 3 6 0 -1.263167 0.249728 -0.000000 - 4 1 0 -0.146203 -1.657301 0.000001 - 5 1 0 2.182268 -0.632878 0.000001 - 6 1 0 1.430520 1.354633 -0.000000 - 7 1 0 1.538667 2.206418 0.000001 - 8 1 0 -1.873568 0.020004 0.879527 - 9 1 0 -1.044990 1.318256 -0.000017 - 10 1 0 -1.873585 0.019978 -0.879508 - --------------------------------------------------------------------- - Rotational constants (GHZ): 28.5240462 8.9407545 7.1055494 - Leave Link 202 at Sat Jun 26 11:31:04 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: CBSB4 (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 92 symmetry adapted cartesian basis functions of A symmetry. - There are 92 symmetry adapted basis functions of A symmetry. - 92 basis functions, 145 primitive gaussians, 92 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 74.3354491799 Hartrees. - IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:31:04 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 92 RedAO= T EigKep= 1.22D-04 NBF= 92 - NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 - Leave Link 302 at Sat Jun 26 11:31:04 2021, MaxMem= 3355443200 cpu: 1.7 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:31:04 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9524 S= 0.5965 - Leave Link 401 at Sat Jun 26 11:31:05 2021, MaxMem= 3355443200 cpu: 0.3 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=19204538. - IVT= 32954 IEndB= 32954 NGot= 3355443200 MDV= 3337104685 - LenX= 3337104685 LenY= 3337095780 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -117.530004324833 - DIIS: error= 1.32D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -117.530004324833 IErMin= 1 ErrMin= 1.32D-02 - ErrMax= 1.32D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.51D-02 BMatP= 6.51D-02 - IDIUse=3 WtCom= 8.68D-01 WtEn= 1.32D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.450 Goal= None Shift= 0.000 - Gap= 0.456 Goal= None Shift= 0.000 - GapD= 0.450 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. - RMSDP=3.83D-03 MaxDP=7.13D-02 OVMax= 2.20D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -117.541690355318 Delta-E= -0.011686030486 Rises=F Damp=F - DIIS: error= 1.53D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -117.541690355318 IErMin= 2 ErrMin= 1.53D-03 - ErrMax= 1.53D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-03 BMatP= 6.51D-02 - IDIUse=3 WtCom= 9.85D-01 WtEn= 1.53D-02 - Coeff-Com: -0.134D+00 0.113D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.132D+00 0.113D+01 - Gap= 0.450 Goal= None Shift= 0.000 - Gap= 0.456 Goal= None Shift= 0.000 - RMSDP=4.51D-04 MaxDP=1.36D-02 DE=-1.17D-02 OVMax= 4.10D-03 - - Cycle 3 Pass 1 IDiag 1: - E= -117.541911423045 Delta-E= -0.000221067727 Rises=F Damp=F - DIIS: error= 2.29D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -117.541911423045 IErMin= 3 ErrMin= 2.29D-04 - ErrMax= 2.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 1.02D-03 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.29D-03 - Coeff-Com: 0.248D-01-0.235D+00 0.121D+01 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.247D-01-0.234D+00 0.121D+01 - Gap= 0.450 Goal= None Shift= 0.000 - Gap= 0.456 Goal= None Shift= 0.000 - RMSDP=1.04D-04 MaxDP=3.04D-03 DE=-2.21D-04 OVMax= 1.26D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -117.541917927014 Delta-E= -0.000006503968 Rises=F Damp=F - DIIS: error= 1.03D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -117.541917927014 IErMin= 4 ErrMin= 1.03D-04 - ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-06 BMatP= 1.01D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 - Coeff-Com: 0.494D-02-0.428D-01-0.261D-01 0.106D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.494D-02-0.428D-01-0.260D-01 0.106D+01 - Gap= 0.450 Goal= None Shift= 0.000 - Gap= 0.456 Goal= None Shift= 0.000 - RMSDP=3.52D-05 MaxDP=9.38D-04 DE=-6.50D-06 OVMax= 6.19D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -117.541919616685 Delta-E= -0.000001689672 Rises=F Damp=F - DIIS: error= 6.35D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -117.541919616685 IErMin= 5 ErrMin= 6.35D-05 - ErrMax= 6.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-07 BMatP= 2.06D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.850D-02 0.795D-01-0.389D+00-0.209D+00 0.153D+01 - Coeff: -0.850D-02 0.795D-01-0.389D+00-0.209D+00 0.153D+01 - Gap= 0.450 Goal= None Shift= 0.000 - Gap= 0.456 Goal= None Shift= 0.000 - RMSDP=2.80D-05 MaxDP=8.23D-04 DE=-1.69D-06 OVMax= 7.36D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -117.541920644756 Delta-E= -0.000001028070 Rises=F Damp=F - DIIS: error= 2.29D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -117.541920644756 IErMin= 6 ErrMin= 2.29D-05 - ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 7.26D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.263D-02-0.252D-01 0.160D+00-0.116D+00-0.580D+00 0.156D+01 - Coeff: 0.263D-02-0.252D-01 0.160D+00-0.116D+00-0.580D+00 0.156D+01 - Gap= 0.450 Goal= None Shift= 0.000 - Gap= 0.456 Goal= None Shift= 0.000 - RMSDP=1.65D-05 MaxDP=6.99D-04 DE=-1.03D-06 OVMax= 3.20D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -117.541920848633 Delta-E= -0.000000203878 Rises=F Damp=F - DIIS: error= 1.24D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -117.541920848633 IErMin= 7 ErrMin= 1.24D-05 - ErrMax= 1.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-08 BMatP= 1.19D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.171D-02-0.160D-01 0.822D-01 0.928D-02-0.316D+00 0.252D+00 - Coeff-Com: 0.987D+00 - Coeff: 0.171D-02-0.160D-01 0.822D-01 0.928D-02-0.316D+00 0.252D+00 - Coeff: 0.987D+00 - Gap= 0.450 Goal= None Shift= 0.000 - Gap= 0.456 Goal= None Shift= 0.000 - RMSDP=5.11D-06 MaxDP=2.22D-04 DE=-2.04D-07 OVMax= 1.58D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -117.541920893036 Delta-E= -0.000000044403 Rises=F Damp=F - DIIS: error= 8.08D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -117.541920893036 IErMin= 8 ErrMin= 8.08D-06 - ErrMax= 8.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-08 BMatP= 3.17D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.177D-02 0.167D-01-0.948D-01 0.320D-01 0.355D+00-0.641D+00 - Coeff-Com: -0.514D+00 0.185D+01 - Coeff: -0.177D-02 0.167D-01-0.948D-01 0.320D-01 0.355D+00-0.641D+00 - Coeff: -0.514D+00 0.185D+01 - Gap= 0.450 Goal= None Shift= 0.000 - Gap= 0.456 Goal= None Shift= 0.000 - RMSDP=3.30D-06 MaxDP=1.02D-04 DE=-4.44D-08 OVMax= 2.12D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -117.541920934906 Delta-E= -0.000000041870 Rises=F Damp=F - DIIS: error= 5.57D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -117.541920934906 IErMin= 9 ErrMin= 5.57D-06 - ErrMax= 5.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.14D-09 BMatP= 1.60D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.142D-02-0.135D-01 0.816D-01-0.569D-01-0.302D+00 0.755D+00 - Coeff-Com: 0.959D-01-0.243D+01 0.287D+01 - Coeff: 0.142D-02-0.135D-01 0.816D-01-0.569D-01-0.302D+00 0.755D+00 - Coeff: 0.959D-01-0.243D+01 0.287D+01 - Gap= 0.450 Goal= None Shift= 0.000 - Gap= 0.456 Goal= None Shift= 0.000 - RMSDP=4.35D-06 MaxDP=1.38D-04 DE=-4.19D-08 OVMax= 2.89D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -117.541920970163 Delta-E= -0.000000035257 Rises=F Damp=F - DIIS: error= 2.70D-06 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -117.541920970163 IErMin=10 ErrMin= 2.70D-06 - ErrMax= 2.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-09 BMatP= 8.14D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.417D-03-0.388D-02 0.199D-01 0.476D-02-0.800D-01 0.731D-01 - Coeff-Com: 0.209D+00-0.671D-01-0.971D+00 0.181D+01 - Coeff: 0.417D-03-0.388D-02 0.199D-01 0.476D-02-0.800D-01 0.731D-01 - Coeff: 0.209D+00-0.671D-01-0.971D+00 0.181D+01 - Gap= 0.450 Goal= None Shift= 0.000 - Gap= 0.456 Goal= None Shift= 0.000 - RMSDP=2.60D-06 MaxDP=9.00D-05 DE=-3.53D-08 OVMax= 1.87D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -117.541920979577 Delta-E= -0.000000009414 Rises=F Damp=F - DIIS: error= 1.19D-06 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -117.541920979577 IErMin=11 ErrMin= 1.19D-06 - ErrMax= 1.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-10 BMatP= 2.17D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.399D-03 0.375D-02-0.219D-01 0.140D-01 0.792D-01-0.187D+00 - Coeff-Com: -0.354D-01 0.612D+00-0.684D+00-0.573D-01 0.128D+01 - Coeff: -0.399D-03 0.375D-02-0.219D-01 0.140D-01 0.792D-01-0.187D+00 - Coeff: -0.354D-01 0.612D+00-0.684D+00-0.573D-01 0.128D+01 - Gap= 0.450 Goal= None Shift= 0.000 - Gap= 0.456 Goal= None Shift= 0.000 - RMSDP=9.58D-07 MaxDP=2.44D-05 DE=-9.41D-09 OVMax= 5.03D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -117.541920980323 Delta-E= -0.000000000746 Rises=F Damp=F - DIIS: error= 4.00D-07 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -117.541920980323 IErMin=12 ErrMin= 4.00D-07 - ErrMax= 4.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-11 BMatP= 2.97D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.711D-04-0.671D-03 0.412D-02-0.465D-02-0.137D-01 0.472D-01 - Coeff-Com: -0.211D-01-0.174D+00 0.352D+00-0.276D+00-0.299D+00 0.139D+01 - Coeff: 0.711D-04-0.671D-03 0.412D-02-0.465D-02-0.137D-01 0.472D-01 - Coeff: -0.211D-01-0.174D+00 0.352D+00-0.276D+00-0.299D+00 0.139D+01 - Gap= 0.450 Goal= None Shift= 0.000 - Gap= 0.456 Goal= None Shift= 0.000 - RMSDP=2.92D-07 MaxDP=1.00D-05 DE=-7.46D-10 OVMax= 8.19D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -117.541920980360 Delta-E= -0.000000000037 Rises=F Damp=F - DIIS: error= 1.02D-07 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -117.541920980360 IErMin=13 ErrMin= 1.02D-07 - ErrMax= 1.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-12 BMatP= 2.81D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.105D-05 0.100D-04-0.106D-03 0.830D-03-0.341D-03-0.498D-02 - Coeff-Com: 0.111D-01 0.222D-01-0.834D-01 0.107D+00 0.155D-01-0.488D+00 - Coeff-Com: 0.142D+01 - Coeff: -0.105D-05 0.100D-04-0.106D-03 0.830D-03-0.341D-03-0.498D-02 - Coeff: 0.111D-01 0.222D-01-0.834D-01 0.107D+00 0.155D-01-0.488D+00 - Coeff: 0.142D+01 - Gap= 0.450 Goal= None Shift= 0.000 - Gap= 0.456 Goal= None Shift= 0.000 - RMSDP=3.30D-08 MaxDP=9.19D-07 DE=-3.66D-11 OVMax= 7.12D-07 - - Cycle 14 Pass 1 IDiag 1: - E= -117.541920980361 Delta-E= -0.000000000002 Rises=F Damp=F - DIIS: error= 4.29D-08 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -117.541920980361 IErMin=14 ErrMin= 4.29D-08 - ErrMax= 4.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-13 BMatP= 1.91D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.552D-05 0.523D-04-0.306D-03-0.503D-05 0.141D-02-0.193D-02 - Coeff-Com: -0.320D-02 0.474D-02 0.885D-02-0.294D-01 0.256D-01 0.119D+00 - Coeff-Com: -0.789D+00 0.166D+01 - Coeff: -0.552D-05 0.523D-04-0.306D-03-0.503D-05 0.141D-02-0.193D-02 - Coeff: -0.320D-02 0.474D-02 0.885D-02-0.294D-01 0.256D-01 0.119D+00 - Coeff: -0.789D+00 0.166D+01 - Gap= 0.450 Goal= None Shift= 0.000 - Gap= 0.456 Goal= None Shift= 0.000 - RMSDP=2.04D-08 MaxDP=9.21D-07 DE=-1.85D-12 OVMax= 2.68D-07 - - Cycle 15 Pass 1 IDiag 1: - E= -117.541920980361 Delta-E= 0.000000000000 Rises=F Damp=F - DIIS: error= 9.91D-09 at cycle 15 NSaved= 15. - NSaved=15 IEnMin=14 EnMin= -117.541920980361 IErMin=15 ErrMin= 9.91D-09 - ErrMax= 9.91D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-14 BMatP= 2.53D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.176D-05-0.166D-04 0.102D-03-0.102D-03-0.333D-03 0.108D-02 - Coeff-Com: -0.353D-03-0.369D-02 0.677D-02-0.433D-02-0.702D-02 0.195D-01 - Coeff-Com: 0.514D-01-0.393D+00 0.133D+01 - Coeff: 0.176D-05-0.166D-04 0.102D-03-0.102D-03-0.333D-03 0.108D-02 - Coeff: -0.353D-03-0.369D-02 0.677D-02-0.433D-02-0.702D-02 0.195D-01 - Coeff: 0.514D-01-0.393D+00 0.133D+01 - Gap= 0.450 Goal= None Shift= 0.000 - Gap= 0.456 Goal= None Shift= 0.000 - RMSDP=3.37D-09 MaxDP=7.29D-08 DE= 1.71D-13 OVMax= 6.32D-08 - - SCF Done: E(UHF) = -117.541920980 A.U. after 15 cycles - NFock= 15 Conv=0.34D-08 -V/T= 2.0015 - = 0.0000 = 0.0000 = 0.5000 = 0.9472 S= 0.5942 - = 0.00000000000 - KE= 1.173697531617D+02 PE=-4.212865100126D+02 EE= 1.120393866906D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.9472, after 0.7651 - Leave Link 502 at Sat Jun 26 11:31:06 2021, MaxMem= 3355443200 cpu: 6.0 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:31:06 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l801.exe) - Windowed orbitals will be sorted by symmetry type. - ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 - ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - Largest valence mixing into a core orbital is 1.93D-04 - Largest core mixing into a valence orbital is 3.76D-05 - Largest valence mixing into a core orbital is 2.16D-04 - Largest core mixing into a valence orbital is 3.87D-05 - Range of M.O.s used for correlation: 4 92 - NBasis= 92 NAE= 13 NBE= 12 NFC= 3 NFV= 0 - NROrb= 89 NOA= 10 NOB= 9 NVA= 79 NVB= 80 - - **** Warning!!: The largest alpha MO coefficient is 0.39684720D+02 - - - **** Warning!!: The largest beta MO coefficient is 0.38388791D+02 - - Leave Link 801 at Sat Jun 26 11:31:06 2021, MaxMem= 3355443200 cpu: 1.1 - (Enter /Local/ce_dana/g09/l804.exe) - Open-shell transformation, MDV= 3355443200 ITran=3 ISComp=1. - Semi-Direct transformation. - ModeAB= 2 MOrb= 10 LenV= 3354982523 - LASXX= 799330 LTotXX= 799330 LenRXX= 799330 - LTotAB= 824625 MaxLAS= 3807420 LenRXY= 3807420 - NonZer= 3913330 LenScr= 6603264 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 11210014 - MaxDsk= -1 SrtSym= F ITran= 3 - DoSDTr: NPSUse= 10 - JobTyp=1 Pass 1: I= 1 to 10. - (rs|ai) integrals will be sorted in core. - Complete sort for first half transformation. - First half transformation complete. - Begin second half transformation for I= 10. - Begin second half transformation for I= 10. - Complete sort for second half transformation. - Second half transformation complete. - ModeAB= 2 MOrb= 9 LenV= 3354982523 - LASXX= 658746 LTotXX= 658746 LenRXX= 3426678 - LTotAB= 142200 MaxLAS= 3426678 LenRXY= 142200 - NonZer= 3521997 LenScr= 6037504 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 9606382 - MaxDsk= -1 SrtSym= F ITran= 3 - DoSDTr: NPSUse= 10 - JobTyp=2 Pass 1: I= 1 to 9. - (rs|ai) integrals will be sorted in core. - Complete sort for first half transformation. - First half transformation complete. - Complete sort for second half transformation. - Second half transformation complete. - SymMOI: orbitals are not symmetric. - Spin components of T(2) and E(2): - alpha-alpha T2 = 0.1853127791D-01 E2= -0.5143531830D-01 - alpha-beta T2 = 0.1139434841D+00 E2= -0.3289071312D+00 - beta-beta T2 = 0.1610856304D-01 E2= -0.4366868063D-01 - ANorm= 0.1071719798D+01 - E2 = -0.4240111302D+00 EUMP2 = -0.11796593211053D+03 - (S**2,0)= 0.94723D+00 (S**2,1)= 0.89226D+00 - E(PUHF)= -0.11755701070D+03 E(PMP2)= -0.11797901055D+03 - Leave Link 804 at Sat Jun 26 11:31:09 2021, MaxMem= 3355443200 cpu: 25.1 - (Enter /Local/ce_dana/g09/l913.exe) - CIDS: MDV= 3355443200. - Frozen-core window: NFC= 3 NFV= 0. - IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 - Using original routines for 1st iteration, S=T. - Using DD4UQ or CC4UQ for 2nd and later iterations. - Keep R2 and R3 ints in memory in canonical form, NReq=19126960. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - UMP4 with singles,doubles and quadruples - ======================================== - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - E(PMP3)= -0.11801607863D+03 - MP4(R+Q)= 0.86322616D-02 - E3= -0.40071261D-01 EUMP3= -0.11800600337D+03 - E4(DQ)= -0.34435237D-02 UMP4(DQ)= -0.11800944690D+03 - E4(SDQ)= -0.82789552D-02 UMP4(SDQ)= -0.11801428233D+03 - VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: - E(VAR1)= -0.11794596863D+03 E(CISD,4)= -0.11795991361D+03 - Largest amplitude= 4.44D-02 - - S**2, projected HF & approx projected MPn energies after annihilation of - unwanted spin states (see manual for definitions): - - spins (S**2,0) (S**2,1) PUHF PMP2 PMP3 PMP4 - annihilated - s+1 0.74104 0.74878 -117.557011 -117.979011 -118.016079 - s+1,s+2 0.75007 0.74996 -117.556157 -117.978251 -118.015423 - s+1 to s+3 0.75000 0.75000 -117.556164 -117.978256 -118.015426 - s+1 to s+4 0.75000 0.75000 -117.556164 -117.978256 -118.015425 - s+1 to s+5 0.75000 0.75000 -117.556164 - s+1 to s+6 0.75000 0.75000 -117.556164 - - Discarding MO integrals. - Leave Link 913 at Sat Jun 26 11:31:15 2021, MaxMem= 3355443200 cpu: 14.8 - (Enter /Local/ce_dana/g09/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -11.25739 -11.24171 -11.23310 -1.07820 -0.95232 - Alpha occ. eigenvalues -- -0.76719 -0.66083 -0.62248 -0.56646 -0.54029 - Alpha occ. eigenvalues -- -0.53183 -0.39752 -0.36345 - Alpha virt. eigenvalues -- 0.08662 0.09230 0.10409 0.11567 0.13014 - Alpha virt. eigenvalues -- 0.13296 0.15187 0.15316 0.17196 0.18927 - Alpha virt. eigenvalues -- 0.22279 0.22629 0.23928 0.33713 0.36468 - Alpha virt. eigenvalues -- 0.36506 0.37332 0.41549 0.45377 0.50550 - Alpha virt. eigenvalues -- 0.57865 0.75477 0.81851 0.84744 0.88309 - Alpha virt. eigenvalues -- 0.90005 0.93333 0.97959 1.00482 1.03576 - Alpha virt. eigenvalues -- 1.06438 1.06783 1.10080 1.13269 1.15114 - Alpha virt. eigenvalues -- 1.19820 1.21924 1.26165 1.27536 1.32758 - Alpha virt. eigenvalues -- 1.33137 1.36448 1.48712 1.51639 1.53330 - Alpha virt. eigenvalues -- 1.56818 1.67467 1.68097 1.72112 1.90177 - Alpha virt. eigenvalues -- 1.97347 1.97546 1.99290 2.02996 2.04239 - Alpha virt. eigenvalues -- 2.08704 2.09006 2.16626 2.17057 2.18923 - Alpha virt. eigenvalues -- 2.32609 2.37628 2.41607 2.46726 2.47858 - Alpha virt. eigenvalues -- 2.52729 2.58861 2.67039 2.70437 2.83114 - Alpha virt. eigenvalues -- 2.91443 2.98772 3.01803 3.11675 3.22929 - Alpha virt. eigenvalues -- 3.58910 3.64181 3.80585 4.10534 - Beta occ. eigenvalues -- -11.25328 -11.23102 -11.22520 -1.06735 -0.91839 - Beta occ. eigenvalues -- -0.72840 -0.64213 -0.57766 -0.56596 -0.52851 - Beta occ. eigenvalues -- -0.51419 -0.37311 - Beta virt. eigenvalues -- 0.08260 0.08952 0.09930 0.10592 0.11166 - Beta virt. eigenvalues -- 0.13623 0.13842 0.15395 0.15903 0.17314 - Beta virt. eigenvalues -- 0.19173 0.22909 0.24239 0.24504 0.35086 - Beta virt. eigenvalues -- 0.35823 0.37372 0.40477 0.43239 0.45432 - Beta virt. eigenvalues -- 0.53037 0.59669 0.75971 0.84206 0.85445 - Beta virt. eigenvalues -- 0.88506 0.91122 0.93453 0.97463 1.03261 - Beta virt. eigenvalues -- 1.05922 1.06085 1.10568 1.11147 1.15210 - Beta virt. eigenvalues -- 1.17746 1.20412 1.22777 1.26639 1.29523 - Beta virt. eigenvalues -- 1.33358 1.33967 1.38445 1.48946 1.55561 - Beta virt. eigenvalues -- 1.57667 1.58577 1.66916 1.71923 1.72702 - Beta virt. eigenvalues -- 1.91464 1.98398 1.99032 1.99837 2.03116 - Beta virt. eigenvalues -- 2.04497 2.08994 2.09406 2.16837 2.17216 - Beta virt. eigenvalues -- 2.20602 2.33547 2.38945 2.42132 2.47158 - Beta virt. eigenvalues -- 2.49182 2.53201 2.60648 2.67094 2.71518 - Beta virt. eigenvalues -- 2.83945 2.91450 2.99759 3.01735 3.11961 - Beta virt. eigenvalues -- 3.25090 3.60689 3.65077 3.81657 4.11635 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 C 5.467840 0.684353 -0.316749 0.045769 0.315892 0.053326 - 2 C 0.684353 4.999661 0.188470 0.344866 0.029392 -0.006349 - 3 C -0.316749 0.188470 5.132141 -0.050341 0.024677 0.025984 - 4 H 0.045769 0.344866 -0.050341 0.540618 -0.003191 0.000864 - 5 H 0.315892 0.029392 0.024677 -0.003191 0.505489 -0.011163 - 6 H 0.053326 -0.006349 0.025984 0.000864 -0.011163 0.641024 - 7 H -0.149881 -0.000962 0.072416 -0.000201 0.002246 0.305197 - 8 H 0.002002 -0.025822 0.401542 -0.001821 -0.000077 0.000025 - 9 H 0.026888 -0.049333 0.404161 0.002642 0.000086 -0.000910 - 10 H 0.002003 -0.025822 0.401542 -0.001822 -0.000077 0.000025 - 7 8 9 10 - 1 C -0.149881 0.002002 0.026888 0.002003 - 2 C -0.000962 -0.025822 -0.049333 -0.025822 - 3 C 0.072416 0.401542 0.404161 0.401542 - 4 H -0.000201 -0.001821 0.002642 -0.001822 - 5 H 0.002246 -0.000077 0.000086 -0.000077 - 6 H 0.305197 0.000025 -0.000910 0.000025 - 7 H 0.794524 -0.000016 -0.001768 -0.000016 - 8 H -0.000016 0.571016 -0.020877 -0.030251 - 9 H -0.001768 -0.020877 0.544591 -0.020877 - 10 H -0.000016 -0.030251 -0.020877 0.571016 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 C 1.787590 -0.034557 -0.270948 0.046633 -0.047777 0.036528 - 2 C -0.034557 -0.603159 -0.076779 0.007455 0.004331 0.006345 - 3 C -0.270948 -0.076779 0.463288 -0.068912 0.024345 -0.014217 - 4 H 0.046633 0.007455 -0.068912 0.110485 -0.003326 -0.000065 - 5 H -0.047777 0.004331 0.024345 -0.003326 -0.021205 0.004289 - 6 H 0.036528 0.006345 -0.014217 -0.000065 0.004289 -0.322944 - 7 H -0.151543 0.002875 0.060386 -0.000283 0.004313 0.001652 - 8 H -0.001397 0.017418 -0.012519 0.000059 -0.000005 -0.000006 - 9 H 0.008858 0.012119 -0.022414 0.000416 -0.000071 0.000714 - 10 H -0.001398 0.017417 -0.012518 0.000059 -0.000005 -0.000006 - 7 8 9 10 - 1 C -0.151543 -0.001397 0.008858 -0.001398 - 2 C 0.002875 0.017418 0.012119 0.017417 - 3 C 0.060386 -0.012519 -0.022414 -0.012518 - 4 H -0.000283 0.000059 0.000416 0.000059 - 5 H 0.004313 -0.000005 -0.000071 -0.000005 - 6 H 0.001652 -0.000006 0.000714 -0.000006 - 7 H 0.562830 -0.000028 -0.001787 -0.000028 - 8 H -0.000028 -0.028940 0.000675 0.004967 - 9 H -0.001787 0.000675 -0.002882 0.000675 - 10 H -0.000028 0.004967 0.000675 -0.028939 - Mulliken charges and spin densities: - 1 2 - 1 C -0.131443 1.371988 - 2 C -0.138454 -0.646535 - 3 C -0.283842 0.069711 - 4 H 0.122618 0.092521 - 5 H 0.136727 -0.035111 - 6 H -0.008024 -0.287710 - 7 H -0.021537 0.478387 - 8 H 0.104280 -0.019776 - 9 H 0.115397 -0.003699 - 10 H 0.104280 -0.019775 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 C -0.024278 1.527553 - 2 C -0.015837 -0.554014 - 3 C 0.040115 0.026461 - Electronic spatial extent (au): = 233.0029 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -0.5927 Y= -0.9036 Z= 0.0000 Tot= 1.0806 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -20.4746 YY= -21.9674 ZZ= -23.4676 - XY= -1.2872 XZ= 0.0000 YZ= -0.0000 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 1.4953 YY= 0.0025 ZZ= -1.4978 - XY= -1.2872 XZ= 0.0000 YZ= -0.0000 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= -0.1998 YYY= -5.8440 ZZZ= 0.0000 XYY= -2.7627 - XXY= -4.4559 XXZ= 0.0000 XZZ= -3.5185 YZZ= -0.6158 - YYZ= -0.0000 XYZ= -0.0000 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -200.4607 YYYY= -101.0435 ZZZZ= -34.6235 XXXY= -11.3376 - XXXZ= 0.0001 YYYX= -7.7925 YYYZ= -0.0000 ZZZX= -0.0000 - ZZZY= 0.0000 XXYY= -54.9839 XXZZ= -40.7027 YYZZ= -24.4340 - XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.8669 - N-N= 7.433544917993D+01 E-N=-4.212865100740D+02 KE= 1.173697531617D+02 - Leave Link 601 at Sat Jun 26 11:31:15 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l9999.exe) - - Test job not archived. - 1\1\GINC-TECH-WN018\SP\UMP4SDQ-FC\CBSB4\C3H7(2)\ALONGD\26-Jun-2021\0\\ - #P Geom=AllCheck Guess=TCheck SCRF=Check Test MP4SDQ/CBSB4\\TS0\\0,2\C - ,0,0.7589346795,0.3479552504,0.2878227628\C,0,0.038735651,0.0400727678 - ,-0.7688920355\C,0,-1.4503841792,-0.1660601616,-0.8117536655\H,0,0.561 - 0258317,-0.082522885,-1.7236851471\H,0,1.8226054328,0.5123277932,0.403 - 704699\H,0,0.0560925485,0.5153446106,1.5846975647\H,0,-0.3568268913,0. - 6106397905,2.3314571765\H,0,-1.6904461688,-1.1738202628,-1.166325151\H - ,0,-1.9023873168,-0.0284742795,0.1711579661\H,0,-1.9172835874,0.536332 - 3766,-1.5100231701\\Version=ES64L-G09RevD.01\State=2-A\HF=-117.541921\ - MP2=-117.9659321\MP3=-118.0060034\MP4D=-118.0180792\MP4DQ=-118.0094469 - \MP4SDQ=-118.0142823\PUHF=-117.5570107\PMP2-0=-117.9790105\PMP3-0=-118 - .0160786\S2=0.94723\S2-1=0.892263\S2A=0.765094\RMSD=3.374e-09\PG=C01 [ - X(C3H7)]\\@ - - - THE MORE PROGRESS PHYSICAL SCIENCES MAKE, THE MORE THEY TEND TO ENTER - THE DOMAIN OF MATHEMATICS, WHICH IS A KIND OF CENTRE TO WHICH THEY ALL - CONVERGE. WE MAY EVEN JUDGE THE DEGREE OF PERFECTION TO WHICH A - SCIENCE HAS ARRIVED BY THE FACILITY WITH WHICH IT MAY BE SUBMITTED - TO CALCULATION. - - -- ADOLPHE QUETELET, 1796-1874 - Leave Link 9999 at Sat Jun 26 11:31:15 2021, MaxMem= 3355443200 cpu: 0.1 - Job cpu time: 0 days 0 hours 0 minutes 51.0 seconds. - File lengths (MBytes): RWF= 225 Int= 0 D2E= 0 Chk= 4 Scr= 1 - Normal termination of Gaussian 09 at Sat Jun 26 11:31:15 2021. - (Enter /Local/ce_dana/g09/l1.exe) - Link1: Proceeding to internal job step number 5. - ---------------------------------------------------------------------- - #P Geom=AllCheck Guess=TCheck SCRF=Check Test MP2/CBSB3 CBSExtrap=(NMi - n=10,MinPop) - ---------------------------------------------------------------------- - 1/5=1,6=100,7=10,8=5,11=1,29=7,38=1,40=1/1; - 2/12=2,40=1/2; - 3/5=12,11=9,14=-4,16=1,25=1,30=1,70=2,75=-5,116=-2/1,2,3; - 4/5=101/1; - 5/5=2,8=3,13=1,32=2,87=12/2,8; - 8/10=1,87=12/1; - 9/16=-3,75=2,81=10,83=4,87=12/6,4; - 6/7=2,8=2,9=2,10=2/1; - 99/5=1,9=1/99; - Leave Link 1 at Sat Jun 26 11:31:15 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l101.exe) - Structure from the checkpoint file: "check.chk" - --- - TS0 - --- - Charge = 0 Multiplicity = 2 - Redundant internal coordinates found in file. - C,0,0.7589346795,0.3479552504,0.2878227628 - C,0,0.038735651,0.0400727678,-0.7688920355 - C,0,-1.4503841792,-0.1660601616,-0.8117536655 - H,0,0.5610258317,-0.082522885,-1.7236851471 - H,0,1.8226054328,0.5123277932,0.403704699 - H,0,0.0560925485,0.5153446106,1.5846975647 - H,0,-0.3568268913,0.6106397905,2.3314571765 - H,0,-1.6904461688,-1.1738202628,-1.166325151 - H,0,-1.9023873168,-0.0284742795,0.1711579661 - H,0,-1.9172835874,0.5363323766,-1.5100231701 - Recover connectivity data from disk. - NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 12 12 12 1 1 1 1 1 1 1 - AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 0 1 1 1 1 1 1 1 - AtZEff= -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Sat Jun 26 11:31:16 2021, MaxMem= 3355443200 cpu: 0.8 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.758935 0.347955 0.287823 - 2 6 0 0.038736 0.040073 -0.768892 - 3 6 0 -1.450384 -0.166060 -0.811754 - 4 1 0 0.561026 -0.082523 -1.723685 - 5 1 0 1.822605 0.512328 0.403705 - 6 1 0 0.056093 0.515345 1.584698 - 7 1 0 -0.356827 0.610640 2.331457 - 8 1 0 -1.690446 -1.173820 -1.166325 - 9 1 0 -1.902387 -0.028474 0.171158 - 10 1 0 -1.917284 0.536332 -1.510023 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.315342 0.000000 - 3 C 2.520788 1.503930 0.000000 - 4 H 2.066554 1.095193 2.210061 0.000000 - 5 H 1.082517 2.186367 3.556685 2.543859 0.000000 - 6 H 1.484551 2.401160 2.911488 3.399676 2.124928 - 7 H 2.343154 3.177134 3.417441 4.215105 2.911326 - 8 H 3.229522 2.149781 1.094957 2.563339 4.201145 - 9 H 2.690343 2.157858 1.090574 3.108337 3.771222 - 10 H 3.229532 2.149781 1.094957 2.563328 4.201155 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 0.858623 0.000000 - 8 H 3.670395 4.146965 0.000000 - 9 H 2.475778 2.732054 1.773583 0.000000 - 10 H 3.670416 4.146989 1.759035 1.773584 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.30D-15 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.230885 -0.116434 -0.000000 - 2 6 0 -0.003237 -0.571480 -0.000000 - 3 6 0 -1.263167 0.249728 -0.000000 - 4 1 0 -0.146203 -1.657301 0.000001 - 5 1 0 2.182268 -0.632878 0.000001 - 6 1 0 1.430520 1.354633 -0.000000 - 7 1 0 1.538667 2.206418 0.000001 - 8 1 0 -1.873568 0.020004 0.879527 - 9 1 0 -1.044990 1.318256 -0.000017 - 10 1 0 -1.873585 0.019978 -0.879508 - --------------------------------------------------------------------- - Rotational constants (GHZ): 28.5240462 8.9407545 7.1055494 - Leave Link 202 at Sat Jun 26 11:31:16 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: CBSB3 (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 187 symmetry adapted cartesian basis functions of A symmetry. - There are 172 symmetry adapted basis functions of A symmetry. - 172 basis functions, 240 primitive gaussians, 187 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 74.3354491799 Hartrees. - IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:31:16 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 172 RedAO= T EigKep= 3.47D-05 NBF= 172 - NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 - Leave Link 302 at Sat Jun 26 11:31:17 2021, MaxMem= 3355443200 cpu: 2.1 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:31:17 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9473 S= 0.5942 - Leave Link 401 at Sat Jun 26 11:31:17 2021, MaxMem= 3355443200 cpu: 0.6 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=224806103. - IVT= 114099 IEndB= 114099 NGot= 3355443200 MDV= 3133959340 - LenX= 3133959340 LenY= 3133923930 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -117.565571665146 - DIIS: error= 1.13D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -117.565571665146 IErMin= 1 ErrMin= 1.13D-02 - ErrMax= 1.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.20D-02 BMatP= 9.20D-02 - IDIUse=3 WtCom= 8.87D-01 WtEn= 1.13D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.588 Goal= None Shift= 0.000 - Gap= 0.595 Goal= None Shift= 0.000 - GapD= 0.588 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. - RMSDP=4.22D-03 MaxDP=2.23D-01 OVMax= 2.06D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -117.573510925869 Delta-E= -0.007939260723 Rises=F Damp=F - DIIS: error= 8.54D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -117.573510925869 IErMin= 2 ErrMin= 8.54D-04 - ErrMax= 8.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.60D-04 BMatP= 9.20D-02 - IDIUse=3 WtCom= 9.91D-01 WtEn= 8.54D-03 - Coeff-Com: -0.594D-01 0.106D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.589D-01 0.106D+01 - Gap= 0.405 Goal= None Shift= 0.000 - Gap= 0.416 Goal= None Shift= 0.000 - RMSDP=7.54D-04 MaxDP=3.20D-02 DE=-7.94D-03 OVMax= 6.48D-03 - - Cycle 3 Pass 1 IDiag 1: - E= -117.573642045781 Delta-E= -0.000131119912 Rises=F Damp=F - DIIS: error= 2.15D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -117.573642045781 IErMin= 3 ErrMin= 2.15D-04 - ErrMax= 2.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-05 BMatP= 5.60D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.15D-03 - Coeff-Com: -0.480D-02 0.234D-01 0.981D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.479D-02 0.234D-01 0.981D+00 - Gap= 0.406 Goal= None Shift= 0.000 - Gap= 0.417 Goal= None Shift= 0.000 - RMSDP=1.26D-04 MaxDP=6.05D-03 DE=-1.31D-04 OVMax= 1.46D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -117.573649509033 Delta-E= -0.000007463252 Rises=F Damp=F - DIIS: error= 8.39D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -117.573649509033 IErMin= 4 ErrMin= 8.39D-05 - ErrMax= 8.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-06 BMatP= 1.86D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.311D-02-0.627D-01 0.163D+00 0.897D+00 - Coeff: 0.311D-02-0.627D-01 0.163D+00 0.897D+00 - Gap= 0.406 Goal= None Shift= 0.000 - Gap= 0.417 Goal= None Shift= 0.000 - RMSDP=3.32D-05 MaxDP=1.56D-03 DE=-7.46D-06 OVMax= 7.23D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -117.573650985923 Delta-E= -0.000001476890 Rises=F Damp=F - DIIS: error= 5.72D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -117.573650985923 IErMin= 5 ErrMin= 5.72D-05 - ErrMax= 5.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-07 BMatP= 2.71D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.638D-03 0.164D-01-0.103D+00-0.239D+00 0.133D+01 - Coeff: -0.638D-03 0.164D-01-0.103D+00-0.239D+00 0.133D+01 - Gap= 0.406 Goal= None Shift= 0.000 - Gap= 0.417 Goal= None Shift= 0.000 - RMSDP=1.04D-05 MaxDP=4.31D-04 DE=-1.48D-06 OVMax= 5.09D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -117.573651591611 Delta-E= -0.000000605689 Rises=F Damp=F - DIIS: error= 3.98D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -117.573651591611 IErMin= 6 ErrMin= 3.98D-05 - ErrMax= 3.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-07 BMatP= 4.45D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.401D-03 0.762D-02-0.114D-01-0.938D-01-0.227D+00 0.133D+01 - Coeff: -0.401D-03 0.762D-02-0.114D-01-0.938D-01-0.227D+00 0.133D+01 - Gap= 0.406 Goal= None Shift= 0.000 - Gap= 0.417 Goal= None Shift= 0.000 - DSYEVD-2 returned Info= 15180 IAlg= 4 N= 172 NDim= 172 NE2= 18220486 trying DSYEV. - RMSDP=4.82D-06 MaxDP=1.77D-04 DE=-6.06D-07 OVMax= 5.12D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -117.573651960898 Delta-E= -0.000000369287 Rises=F Damp=F - DIIS: error= 2.84D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -117.573651960898 IErMin= 7 ErrMin= 2.84D-05 - ErrMax= 2.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-07 BMatP= 2.13D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.552D-03-0.134D-01 0.746D-01 0.201D+00-0.879D+00-0.293D+00 - Coeff-Com: 0.191D+01 - Coeff: 0.552D-03-0.134D-01 0.746D-01 0.201D+00-0.879D+00-0.293D+00 - Coeff: 0.191D+01 - Gap= 0.406 Goal= None Shift= 0.000 - Gap= 0.417 Goal= None Shift= 0.000 - RMSDP=5.83D-06 MaxDP=1.97D-04 DE=-3.69D-07 OVMax= 7.56D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -117.573652366489 Delta-E= -0.000000405591 Rises=F Damp=F - DIIS: error= 1.91D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -117.573652366489 IErMin= 8 ErrMin= 1.91D-05 - ErrMax= 1.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-08 BMatP= 1.29D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.165D-03 0.485D-02-0.407D-01-0.862D-01 0.659D+00-0.464D+00 - Coeff-Com: -0.109D+01 0.201D+01 - Coeff: -0.165D-03 0.485D-02-0.407D-01-0.862D-01 0.659D+00-0.464D+00 - Coeff: -0.109D+01 0.201D+01 - Gap= 0.406 Goal= None Shift= 0.000 - Gap= 0.417 Goal= None Shift= 0.000 - RMSDP=3.57D-06 MaxDP=1.65D-04 DE=-4.06D-07 OVMax= 6.20D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -117.573652560922 Delta-E= -0.000000194433 Rises=F Damp=F - DIIS: error= 1.03D-05 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -117.573652560922 IErMin= 9 ErrMin= 1.03D-05 - ErrMax= 1.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-08 BMatP= 5.14D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.225D-03 0.526D-02-0.258D-01-0.733D-01 0.251D+00 0.218D+00 - Coeff-Com: -0.562D+00-0.604D+00 0.179D+01 - Coeff: -0.225D-03 0.526D-02-0.258D-01-0.733D-01 0.251D+00 0.218D+00 - Coeff: -0.562D+00-0.604D+00 0.179D+01 - Gap= 0.406 Goal= None Shift= 0.000 - Gap= 0.417 Goal= None Shift= 0.000 - RMSDP=2.62D-06 MaxDP=1.28D-04 DE=-1.94D-07 OVMax= 4.76D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -117.573652631330 Delta-E= -0.000000070409 Rises=F Damp=F - DIIS: error= 4.23D-06 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -117.573652631330 IErMin=10 ErrMin= 4.23D-06 - ErrMax= 4.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-09 BMatP= 1.71D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.956D-04-0.248D-02 0.160D-01 0.426D-01-0.227D+00 0.378D-01 - Coeff-Com: 0.435D+00-0.353D+00-0.477D+00 0.153D+01 - Coeff: 0.956D-04-0.248D-02 0.160D-01 0.426D-01-0.227D+00 0.378D-01 - Coeff: 0.435D+00-0.353D+00-0.477D+00 0.153D+01 - Gap= 0.406 Goal= None Shift= 0.000 - DSYEVD-2 returned Info= 15180 IAlg= 4 N= 172 NDim= 172 NE2= 18220486 trying DSYEV. - Gap= 0.417 Goal= None Shift= 0.000 - RMSDP=1.10D-06 MaxDP=4.65D-05 DE=-7.04D-08 OVMax= 1.76D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -117.573652641670 Delta-E= -0.000000010339 Rises=F Damp=F - DIIS: error= 1.40D-06 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -117.573652641670 IErMin=11 ErrMin= 1.40D-06 - ErrMax= 1.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-10 BMatP= 3.45D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.420D-04-0.923D-03 0.376D-02 0.128D-01-0.302D-01-0.483D-01 - Coeff-Com: 0.582D-01 0.194D+00-0.351D+00-0.201D+00 0.136D+01 - Coeff: 0.420D-04-0.923D-03 0.376D-02 0.128D-01-0.302D-01-0.483D-01 - Coeff: 0.582D-01 0.194D+00-0.351D+00-0.201D+00 0.136D+01 - Gap= 0.406 Goal= None Shift= 0.000 - Gap= 0.417 Goal= None Shift= 0.000 - RMSDP=4.15D-07 MaxDP=1.49D-05 DE=-1.03D-08 OVMax= 5.72D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -117.573652642981 Delta-E= -0.000000001311 Rises=F Damp=F - DIIS: error= 5.85D-07 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -117.573652642981 IErMin=12 ErrMin= 5.85D-07 - ErrMax= 5.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-10 BMatP= 6.82D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.331D-04 0.821D-03-0.486D-02-0.132D-01 0.626D-01 0.114D-01 - Coeff-Com: -0.137D+00 0.484D-01 0.201D+00-0.333D+00-0.264D+00 0.143D+01 - Coeff: -0.331D-04 0.821D-03-0.486D-02-0.132D-01 0.626D-01 0.114D-01 - Coeff: -0.137D+00 0.484D-01 0.201D+00-0.333D+00-0.264D+00 0.143D+01 - Gap= 0.406 Goal= None Shift= 0.000 - Gap= 0.417 Goal= None Shift= 0.000 - RMSDP=1.87D-07 MaxDP=5.77D-06 DE=-1.31D-09 OVMax= 1.64D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -117.573652643134 Delta-E= -0.000000000153 Rises=F Damp=F - DIIS: error= 1.50D-07 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -117.573652643134 IErMin=13 ErrMin= 1.50D-07 - ErrMax= 1.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.70D-12 BMatP= 1.07D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.655D-05-0.170D-03 0.111D-02 0.296D-02-0.162D-01 0.245D-02 - Coeff-Com: 0.333D-01-0.296D-01-0.301D-01 0.117D+00-0.329D-01-0.461D+00 - Coeff-Com: 0.141D+01 - Coeff: 0.655D-05-0.170D-03 0.111D-02 0.296D-02-0.162D-01 0.245D-02 - Coeff: 0.333D-01-0.296D-01-0.301D-01 0.117D+00-0.329D-01-0.461D+00 - Coeff: 0.141D+01 - Gap= 0.406 Goal= None Shift= 0.000 - Gap= 0.417 Goal= None Shift= 0.000 - DSYEVD-2 returned Info= 15180 IAlg= 4 N= 172 NDim= 172 NE2= 18220486 trying DSYEV. - RMSDP=4.74D-08 MaxDP=2.11D-06 DE=-1.53D-10 OVMax= 2.45D-06 - - Cycle 14 Pass 1 IDiag 1: - E= -117.573652643143 Delta-E= -0.000000000009 Rises=F Damp=F - DIIS: error= 3.50D-08 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -117.573652643143 IErMin=14 ErrMin= 3.50D-08 - ErrMax= 3.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-13 BMatP= 6.70D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.380D-06-0.658D-05-0.356D-05 0.643D-04 0.566D-03-0.155D-02 - Coeff-Com: -0.101D-02 0.692D-02-0.600D-02-0.136D-01 0.340D-01 0.351D-01 - Coeff-Com: -0.487D+00 0.143D+01 - Coeff: 0.380D-06-0.658D-05-0.356D-05 0.643D-04 0.566D-03-0.155D-02 - Coeff: -0.101D-02 0.692D-02-0.600D-02-0.136D-01 0.340D-01 0.351D-01 - Coeff: -0.487D+00 0.143D+01 - Gap= 0.406 Goal= None Shift= 0.000 - Gap= 0.417 Goal= None Shift= 0.000 - RMSDP=1.24D-08 MaxDP=4.19D-07 DE=-9.04D-12 OVMax= 5.25D-07 - - Cycle 15 Pass 1 IDiag 1: - E= -117.573652643144 Delta-E= -0.000000000001 Rises=F Damp=F - DIIS: error= 1.10D-08 at cycle 15 NSaved= 15. - NSaved=15 IEnMin=15 EnMin= -117.573652643144 IErMin=15 ErrMin= 1.10D-08 - ErrMax= 1.10D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-14 BMatP= 5.63D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.702D-06 0.169D-04-0.913D-04-0.271D-03 0.109D-02 0.428D-03 - Coeff-Com: -0.217D-02-0.847D-03 0.524D-02-0.293D-02-0.142D-01 0.249D-01 - Coeff-Com: 0.998D-01-0.650D+00 0.154D+01 - Coeff: -0.702D-06 0.169D-04-0.913D-04-0.271D-03 0.109D-02 0.428D-03 - Coeff: -0.217D-02-0.847D-03 0.524D-02-0.293D-02-0.142D-01 0.249D-01 - Coeff: 0.998D-01-0.650D+00 0.154D+01 - Gap= 0.406 Goal= None Shift= 0.000 - Gap= 0.417 Goal= None Shift= 0.000 - RMSDP=5.27D-09 MaxDP=2.99D-07 DE=-5.40D-13 OVMax= 1.27D-07 - - SCF Done: E(UHF) = -117.573652643 A.U. after 15 cycles - NFock= 15 Conv=0.53D-08 -V/T= 2.0005 - = 0.0000 = 0.0000 = 0.5000 = 0.9424 S= 0.5920 - = 0.00000000000 - KE= 1.175161654484D+02 PE=-4.215332096762D+02 EE= 1.121079424047D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.9424, after 0.7649 - Leave Link 502 at Sat Jun 26 11:31:26 2021, MaxMem= 3355443200 cpu: 30.5 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:31:27 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l801.exe) - ExpMin= 3.60D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 - ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - Largest valence mixing into a core orbital is 1.35D-04 - Largest core mixing into a valence orbital is 3.47D-05 - Largest valence mixing into a core orbital is 1.57D-04 - Largest core mixing into a valence orbital is 3.77D-05 - Range of M.O.s used for correlation: 4 172 - NBasis= 172 NAE= 13 NBE= 12 NFC= 3 NFV= 0 - NROrb= 169 NOA= 10 NOB= 9 NVA= 159 NVB= 160 - - **** Warning!!: The largest alpha MO coefficient is 0.49396451D+02 - - - **** Warning!!: The largest beta MO coefficient is 0.48055736D+02 - - Leave Link 801 at Sat Jun 26 11:31:27 2021, MaxMem= 3355443200 cpu: 1.4 - (Enter /Local/ce_dana/g09/l906.exe) - FulOut=F Deriv=F AODrv=F NAtomX= 10 - MMem= 0 MDisk= 10 MDiskD= 10 - W3Min= 598400 MinDsk= 603330 NBas6D= 187 - NBas2D= 17917 NTT= 17578 LW2= 2000000 - MDV= 3355209187 MDiskM= 89657 NBas2p= 17836 - Disk-based method using OVN memory for 10 occupieds at a time. - Permanent disk used for amplitudes and integrals= 6625530 words. - Estimated scratch disk usage= 94688000 words. - IMap= 1 2 3 4 5 6 7 8 9 10 - Actual scratch disk usage= 71653960 words. - JobTyp=2 Pass 1: I= 1 to 10 NPSUse= 10 ParTrn=T ParDer=T DoDerP=F. - (rs|ai) integrals will be sorted in core. - IMap= 1 2 3 4 5 6 7 8 9 - Actual scratch disk usage= 72119040 words. - JobTyp=3 Pass 1: I= 1 to 9 NPSUse= 10 ParTrn=T ParDer=T DoDerP=F. - (rs|ai) integrals will be sorted in core. - Spin components of T(2) and E(2): - alpha-alpha T2 = 0.2065000135D-01 E2= -0.5910918312D-01 - alpha-beta T2 = 0.1255425688D+00 E2= -0.3853187708D+00 - beta-beta T2 = 0.1776858669D-01 E2= -0.4969559126D-01 - The integrals were generated 2 times. - (S**2,0)= 0.94239D+00 (S**2,1)= 0.88790D+00 - E(PUHF)= -0.11758868902D+03 E(PMP2)= -0.11808077727D+03 - ANorm= 0.1078870315D+01 - E2 = -0.4941235452D+00 EUMP2 = -0.11806777618835D+03 - Leave Link 906 at Sat Jun 26 11:31:35 2021, MaxMem= 3355443200 cpu: 53.1 - (Enter /Local/ce_dana/g09/l904.exe) - - Complete Basis Set (CBS) Extrapolation: - M. R. Nyden and G. A. Petersson, JCP 75, 1843 (1981) - G. A. Petersson and M. A. Al-Laham, JCP 94, 6081 (1991) - G. A. Petersson, T. Tensfeldt, and J. A. Montgomery, JCP 94, 6091 (1991) - J. A. Montgomery, J. W. Ochterski, and G. A. Petersson, JCP 101, 5900 (1994) - - Available Memory in CBS = 3355443200 - Minimum Number of PNO for Extrapolation = 10 - Absolute Overlaps: IRadAn = 5 - LocTrn: ILocal=3 LocCor=F DoCore=F. - LocMO: Using population method - Initial Trace= 0.90000000D+01 Initial TraceA= 0.37213103D+01 - RMSG= 0.25097211D-09 - LocMO: Using population method - Initial Trace= 0.90000000D+01 Initial TraceA= 0.37498219D+01 - RMSG= 0.60515314D-08 - = 0.0000 = 0.0000 = 0.5000 = 0.9424 S= 0.5920 S2Cor= 0.1942 - There are a total of 227866 grid points. - ElSum from orbitals= 25.0000091407 - E2(CBS)= -0.544095 CBS-Int= 0.017745 OIii= 4.561125 - Leave Link 904 at Sat Jun 26 11:31:43 2021, MaxMem= 3355443200 cpu: 29.6 - (Enter /Local/ce_dana/g09/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -11.25088 -11.23425 -11.22722 -1.07735 -0.95148 - Alpha occ. eigenvalues -- -0.76701 -0.66102 -0.62279 -0.56709 -0.54083 - Alpha occ. eigenvalues -- -0.53219 -0.39826 -0.36400 - Alpha virt. eigenvalues -- 0.04185 0.05634 0.06662 0.07288 0.08277 - Alpha virt. eigenvalues -- 0.09788 0.11603 0.11737 0.14072 0.14372 - Alpha virt. eigenvalues -- 0.16450 0.17031 0.18056 0.19076 0.20472 - Alpha virt. eigenvalues -- 0.21277 0.21881 0.23181 0.23968 0.27514 - Alpha virt. eigenvalues -- 0.30068 0.30177 0.31522 0.32436 0.38324 - Alpha virt. eigenvalues -- 0.39531 0.45111 0.51569 0.55269 0.57186 - Alpha virt. eigenvalues -- 0.58423 0.60519 0.63836 0.63939 0.68088 - Alpha virt. eigenvalues -- 0.68753 0.70285 0.71805 0.72358 0.73654 - Alpha virt. eigenvalues -- 0.76153 0.78679 0.79169 0.82538 0.83484 - Alpha virt. eigenvalues -- 0.85584 0.87073 0.88955 0.92794 0.93116 - Alpha virt. eigenvalues -- 0.95587 0.98236 1.04823 1.04904 1.09575 - Alpha virt. eigenvalues -- 1.10590 1.17588 1.20829 1.26625 1.29028 - Alpha virt. eigenvalues -- 1.31454 1.32185 1.35616 1.35909 1.38043 - Alpha virt. eigenvalues -- 1.43813 1.47000 1.48717 1.54855 1.55035 - Alpha virt. eigenvalues -- 1.59673 1.62443 1.66387 1.67044 1.69664 - Alpha virt. eigenvalues -- 1.74297 1.74550 1.78934 1.81831 1.88549 - Alpha virt. eigenvalues -- 1.93782 2.02911 2.12698 2.69405 2.72818 - Alpha virt. eigenvalues -- 2.79451 2.83719 2.89258 2.97528 2.99355 - Alpha virt. eigenvalues -- 3.00740 3.07805 3.08510 3.10644 3.17765 - Alpha virt. eigenvalues -- 3.18621 3.19550 3.22936 3.26754 3.27802 - Alpha virt. eigenvalues -- 3.34134 3.42911 3.44511 3.46414 3.49432 - Alpha virt. eigenvalues -- 3.50584 3.54507 3.57153 3.57523 3.58642 - Alpha virt. eigenvalues -- 3.60163 3.72911 3.74487 3.75603 3.80316 - Alpha virt. eigenvalues -- 3.84837 3.89695 3.90286 3.92709 3.95246 - Alpha virt. eigenvalues -- 3.98309 4.01513 4.04647 4.04831 4.14250 - Alpha virt. eigenvalues -- 4.22692 4.23697 4.29809 4.29885 4.36469 - Alpha virt. eigenvalues -- 4.39313 4.44973 4.46986 4.49564 4.52697 - Alpha virt. eigenvalues -- 4.53621 4.58150 4.62485 4.70581 4.73616 - Alpha virt. eigenvalues -- 4.78827 4.82491 4.86264 4.90559 4.98579 - Alpha virt. eigenvalues -- 5.05949 5.12194 5.17704 5.52858 5.66392 - Alpha virt. eigenvalues -- 5.83485 5.94415 6.04531 6.07140 6.09440 - Alpha virt. eigenvalues -- 6.44996 25.03494 25.50414 25.95296 - Beta occ. eigenvalues -- -11.24565 -11.22516 -11.21855 -1.06627 -0.91770 - Beta occ. eigenvalues -- -0.72836 -0.64264 -0.57814 -0.56615 -0.52912 - Beta occ. eigenvalues -- -0.51439 -0.37467 - Beta virt. eigenvalues -- 0.04204 0.05427 0.05811 0.07210 0.07668 - Beta virt. eigenvalues -- 0.09642 0.11077 0.11536 0.12104 0.14341 - Beta virt. eigenvalues -- 0.14826 0.16811 0.18143 0.18487 0.19161 - Beta virt. eigenvalues -- 0.20733 0.21361 0.22005 0.23667 0.24151 - Beta virt. eigenvalues -- 0.27806 0.29933 0.30497 0.32295 0.36453 - Beta virt. eigenvalues -- 0.38288 0.39869 0.46482 0.52425 0.55779 - Beta virt. eigenvalues -- 0.56977 0.59479 0.62049 0.64156 0.65428 - Beta virt. eigenvalues -- 0.68248 0.69597 0.72783 0.73191 0.73697 - Beta virt. eigenvalues -- 0.74955 0.75968 0.79365 0.80871 0.83664 - Beta virt. eigenvalues -- 0.83988 0.86515 0.89324 0.90022 0.94494 - Beta virt. eigenvalues -- 0.96208 0.97262 0.99273 1.04978 1.05937 - Beta virt. eigenvalues -- 1.10483 1.10860 1.19293 1.20763 1.26859 - Beta virt. eigenvalues -- 1.29549 1.32339 1.33135 1.36307 1.36527 - Beta virt. eigenvalues -- 1.38757 1.43739 1.47135 1.48899 1.55027 - Beta virt. eigenvalues -- 1.56776 1.61597 1.62403 1.66500 1.67222 - Beta virt. eigenvalues -- 1.70168 1.74672 1.75520 1.79844 1.82186 - Beta virt. eigenvalues -- 1.89579 1.94963 2.06102 2.13034 2.69317 - Beta virt. eigenvalues -- 2.73002 2.80666 2.84216 2.91001 2.98701 - Beta virt. eigenvalues -- 3.00046 3.01402 3.09169 3.09561 3.10503 - Beta virt. eigenvalues -- 3.18126 3.18835 3.19803 3.23110 3.27143 - Beta virt. eigenvalues -- 3.30863 3.36803 3.43772 3.45472 3.46680 - Beta virt. eigenvalues -- 3.50743 3.51936 3.55114 3.57088 3.58448 - Beta virt. eigenvalues -- 3.60946 3.61211 3.72580 3.76029 3.77329 - Beta virt. eigenvalues -- 3.81747 3.85329 3.91352 3.92359 3.93790 - Beta virt. eigenvalues -- 3.97116 3.99598 4.04245 4.05283 4.07329 - Beta virt. eigenvalues -- 4.15045 4.23713 4.24501 4.29828 4.30612 - Beta virt. eigenvalues -- 4.36991 4.40743 4.44906 4.47482 4.50076 - Beta virt. eigenvalues -- 4.53048 4.53848 4.58052 4.62495 4.71085 - Beta virt. eigenvalues -- 4.73702 4.79275 4.82886 4.86475 4.90306 - Beta virt. eigenvalues -- 4.99299 5.05905 5.12948 5.18240 5.53467 - Beta virt. eigenvalues -- 5.67235 5.84063 5.95398 6.05166 6.07088 - Beta virt. eigenvalues -- 6.09465 6.45881 25.04396 25.50598 25.95875 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 C 5.605323 0.412450 0.146772 -0.041073 0.396206 -0.115792 - 2 C 0.412450 4.835552 0.149420 0.400246 -0.003641 0.119820 - 3 C 0.146772 0.149420 4.771093 -0.058278 0.011342 -0.077421 - 4 H -0.041073 0.400246 -0.058278 0.576753 -0.002790 0.001861 - 5 H 0.396206 -0.003641 0.011342 -0.002790 0.517681 -0.022087 - 6 H -0.115792 0.119820 -0.077421 0.001861 -0.022087 0.801623 - 7 H -0.203394 0.072819 -0.031218 0.002543 -0.005356 0.404554 - 8 H 0.000765 -0.035371 0.436119 -0.002742 -0.000307 -0.002065 - 9 H -0.013416 -0.036315 0.415974 0.004225 -0.001177 0.014718 - 10 H 0.000764 -0.035370 0.436119 -0.002742 -0.000307 -0.002065 - 7 8 9 10 - 1 C -0.203394 0.000765 -0.013416 0.000764 - 2 C 0.072819 -0.035371 -0.036315 -0.035370 - 3 C -0.031218 0.436119 0.415974 0.436119 - 4 H 0.002543 -0.002742 0.004225 -0.002742 - 5 H -0.005356 -0.000307 -0.001177 -0.000307 - 6 H 0.404554 -0.002065 0.014718 -0.002065 - 7 H 0.766405 0.000251 0.001000 0.000251 - 8 H 0.000251 0.639992 -0.027998 -0.055256 - 9 H 0.001000 -0.027998 0.597505 -0.027998 - 10 H 0.000251 -0.055256 -0.027998 0.639991 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 C 1.696447 -0.230720 0.043796 0.004565 -0.017031 -0.040668 - 2 C -0.230720 -0.445394 -0.001960 -0.009317 0.003512 0.012547 - 3 C 0.043796 -0.001960 0.063660 -0.006504 -0.005504 0.018807 - 4 H 0.004565 -0.009317 -0.006504 0.109158 -0.002379 -0.009900 - 5 H -0.017031 0.003512 -0.005504 -0.002379 -0.024563 0.027796 - 6 H -0.040668 0.012547 0.018807 -0.009900 0.027796 -0.377751 - 7 H -0.183226 0.057770 -0.020332 0.001168 -0.000503 0.088865 - 8 H 0.000543 0.011231 -0.004572 0.000019 -0.000000 -0.000523 - 9 H -0.000219 0.003766 -0.003467 0.000265 0.000102 -0.002925 - 10 H 0.000543 0.011231 -0.004572 0.000019 -0.000000 -0.000523 - 7 8 9 10 - 1 C -0.183226 0.000543 -0.000219 0.000543 - 2 C 0.057770 0.011231 0.003766 0.011231 - 3 C -0.020332 -0.004572 -0.003467 -0.004572 - 4 H 0.001168 0.000019 0.000265 0.000019 - 5 H -0.000503 -0.000000 0.000102 -0.000000 - 6 H 0.088865 -0.000523 -0.002925 -0.000523 - 7 H 0.544809 -0.000245 0.002089 -0.000245 - 8 H -0.000245 -0.032804 0.000382 0.007922 - 9 H 0.002089 0.000382 -0.004726 0.000382 - 10 H -0.000245 0.007922 0.000382 -0.032803 - Mulliken charges and spin densities: - 1 2 - 1 C -0.188604 1.274028 - 2 C 0.120390 -0.587335 - 3 C -0.199922 0.079352 - 4 H 0.121997 0.087095 - 5 H 0.110436 -0.018571 - 6 H -0.123147 -0.284275 - 7 H -0.007856 0.490149 - 8 H 0.046613 -0.018047 - 9 H 0.073480 -0.004351 - 10 H 0.046613 -0.018046 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 C -0.209171 1.461332 - 2 C 0.242387 -0.500239 - 3 C -0.033216 0.038908 - Electronic spatial extent (au): = 232.9756 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -0.6136 Y= -0.9296 Z= 0.0000 Tot= 1.1139 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -20.3809 YY= -22.1414 ZZ= -23.3506 - XY= -1.3299 XZ= 0.0000 YZ= -0.0000 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 1.5767 YY= -0.1837 ZZ= -1.3930 - XY= -1.3299 XZ= 0.0000 YZ= -0.0000 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= -0.2883 YYY= -6.6119 ZZZ= 0.0000 XYY= -3.2142 - XXY= -4.5626 XXZ= 0.0000 XZZ= -3.5555 YZZ= -0.7171 - YYZ= -0.0000 XYZ= -0.0000 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -199.4511 YYYY= -104.3531 ZZZZ= -34.0437 XXXY= -11.9130 - XXXZ= 0.0001 YYYX= -9.1782 YYYZ= -0.0000 ZZZX= -0.0001 - ZZZY= 0.0000 XXYY= -55.7680 XXZZ= -40.3223 YYZZ= -24.6117 - XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.9811 - N-N= 7.433544917993D+01 E-N=-4.215332095982D+02 KE= 1.175161654484D+02 - Leave Link 601 at Sat Jun 26 11:31:43 2021, MaxMem= 3355443200 cpu: 0.3 - (Enter /Local/ce_dana/g09/l9999.exe) - - Test job not archived. - 1\1\GINC-TECH-WN018\SP\UMP2-FC\CBSB3\C3H7(2)\ALONGD\26-Jun-2021\0\\#P - Geom=AllCheck Guess=TCheck SCRF=Check Test MP2/CBSB3 CBSExtrap=(NMin=1 - 0,MinPop)\\TS0\\0,2\C,0,0.7589346795,0.3479552504,0.2878227628\C,0,0.0 - 38735651,0.0400727678,-0.7688920355\C,0,-1.4503841792,-0.1660601616,-0 - .8117536655\H,0,0.5610258317,-0.082522885,-1.7236851471\H,0,1.82260543 - 28,0.5123277932,0.403704699\H,0,0.0560925485,0.5153446106,1.5846975647 - \H,0,-0.3568268913,0.6106397905,2.3314571765\H,0,-1.6904461688,-1.1738 - 202628,-1.166325151\H,0,-1.9023873168,-0.0284742795,0.1711579661\H,0,- - 1.9172835874,0.5363323766,-1.5100231701\\Version=ES64L-G09RevD.01\Stat - e=2-A\HF=-117.5736526\MP2=-118.0677762\E2(CBS)=-0.544095\CBS-Int=-0.52 - 63503\OIii=4.5611247\PUHF=-117.588689\PMP2-0=-118.0807773\S2=0.942387\ - S2-1=0.887903\S2A=0.76494\RMSD=5.267e-09\PG=C01 [X(C3H7)]\\@ - - - SLITHERY-DITHERY - FRIEDRICH A. KEKULE - DREAMT ON A BUS OF THINGS - FREUD WOULD THINK KEEN. - MOST OF THE TIME THEY WERE - HERPETOLOGICAL - BITING THEIR TAILS IN THE - SHAPE OF BENZENE. - Diagonal vibrational polarizability: - 0.0000000 0.0000000 0.0000000 - 1 imaginary frequencies ignored. - - Complete Basis Set (CBS) Extrapolation: - M. R. Nyden and G. A. Petersson, JCP 75, 1843 (1981) - G. A. Petersson and M. A. Al-Laham, JCP 94, 6081 (1991) - G. A. Petersson, T. Tensfeldt, and J. A. Montgomery, JCP 94, 6091 (1991) - J. A. Montgomery, J. W. Ochterski, and G. A. Petersson, JCP 101, 5900 (1994) - - Temperature= 298.150000 Pressure= 1.000000 - E(ZPE)= 0.076117 E(Thermal)= 0.081259 - E(SCF)= -117.573653 DE(MP2)= -0.494124 - DE(CBS)= -0.049971 DE(MP34)= -0.048350 - DE(CCSD)= -0.022428 DE(Int)= 0.017745 - DE(Empirical)= -0.028244 - CBS-QB3 (0 K)= -118.122909 CBS-QB3 Energy= -118.117767 - CBS-QB3 Enthalpy= -118.116823 CBS-QB3 Free Energy= -118.149684 - - Test job not archived. - 1\1\GINC-TECH-WN018\Mixed\CBS-QB3\CBS-QB3\C3H7(2)\ALONGD\26-Jun-2021\0 - \\#P opt=(ts, calcfc, noeigentest, maxcycles=100, tight, maxstep=5) gu - ess=read cbs-qb3 scf=(tight, direct) integral=(grid=ultrafine, Acc2E=1 - 2) IOp(2/9=2000) scf=xqc\\TS0\\0,2\C,0,0.7589346795,0.3479552504,0.287 - 8227628\C,0,0.038735651,0.0400727678,-0.7688920355\C,0,-1.4503841792,- - 0.1660601616,-0.8117536655\H,0,0.5610258317,-0.082522885,-1.7236851471 - \H,0,1.8226054328,0.5123277932,0.403704699\H,0,0.0560925485,0.51534461 - 06,1.5846975647\H,0,-0.3568268913,0.6106397905,2.3314571765\H,0,-1.690 - 4461688,-1.1738202628,-1.166325151\H,0,-1.9023873168,-0.0284742795,0.1 - 711579661\H,0,-1.9172835874,0.5363323766,-1.5100231701\\Version=ES64L- - G09RevD.01\State=2-A\HF/CbsB3=-117.5736526\E2(CBS)/CbsB3=-0.544095\CBS - -Int/CbsB3=0.0177447\OIii/CbsB3=4.5611247\MP2/CbsB4=-117.9659321\MP4(S - DQ)/CbsB4=-118.0142823\MP4(SDQ)/6-31+G(d')=-117.9557535\QCISD(T)/6-31+ - G(d')=-117.9781817\CBSQB3=-118.1229089\FreqCoord=1.4341786969,0.657540 - 1297,0.5439061965,0.0731997721,0.0757265565,-1.4529953728,-2.740828886 - 1,-0.313808227,-1.5339921152,1.0601851754,-0.1559456524,-3.2572928673, - 3.4442251162,0.9681592194,0.7628913197,0.1059995547,0.9738601782,2.994 - 6444008,-0.6743051013,1.1539419699,4.4058155541,-3.1944803014,-2.21819 - 8826,-2.2040351173,-3.5949910275,-0.0538085901,0.3234416814,-3.6231408 - 993,1.0135213079,-2.8535302458\PG=C01 [X(C3H7)]\NImag=1\\0.60494125,0. - 12923929,0.09814772,0.28229698,0.11309601,0.43473538,-0.23416975,-0.06 - 659726,-0.20230779,0.59087400,-0.07277959,-0.06758151,-0.09623798,0.08 - 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1375,-0.00209146,-0.00104801,-0.06470661,0.10721192,-0.15188271,-0.000 - 43545,-0.00023636,0.00030140,-0.00024676,-0.00032407,0.00010581,0.0000 - 0051,0.00033357,-0.00013431,-0.00012765,0.00002155,0.00009534,0.005147 - 53,-0.00684374,0.00674457,-0.01246076,0.01910595,-0.01697703,0.0756805 - 5,-0.11784710,0.16153148\\0.00000018,0.00000003,-0.00000006,0.00000028 - ,0.00000009,0.00000023,0.,0.00000002,-0.00000008,0.00000020,0.00000014 - ,0.00000035,-0.00000032,-0.00000003,0.00000023,-0.00000075,0.,0.000000 - 50,-0.00000021,-0.00000013,-0.00000049,0.00000025,0.00000013,-0.000000 - 13,0.00000005,-0.00000005,-0.00000044,0.00000031,-0.00000019,-0.000000 - 11\\\@ - Job cpu time: 0 days 0 hours 1 minutes 59.7 seconds. - File lengths (MBytes): RWF= 609 Int= 0 D2E= 0 Chk= 4 Scr= 1 - Normal termination of Gaussian 09 at Sat Jun 26 11:31:43 2021. diff --git a/arc/testing/composite/TS_C3_intraH_7.out b/arc/testing/composite/TS_C3_intraH_7.out deleted file mode 100644 index 113240874f..0000000000 --- a/arc/testing/composite/TS_C3_intraH_7.out +++ /dev/null @@ -1,7279 +0,0 @@ - Entering Gaussian System, Link 0=/Local/ce_dana/g09/g09 - Initial command: - /Local/ce_dana/g09/l1.exe "/storage/ce_dana/alongd/scratch/g09/Gau-1583.inp" -scrdir="/storage/ce_dana/alongd/scratch/g09/" - Entering Link 1 = /Local/ce_dana/g09/l1.exe PID= 1584. - - Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, - Gaussian, Inc. All Rights Reserved. - - This is part of the Gaussian(R) 09 program. It is based on - the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), - the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), - the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), - the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), - the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), - the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), - the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon - University), and the Gaussian 82(TM) system (copyright 1983, - Carnegie Mellon University). Gaussian is a federally registered - trademark of Gaussian, Inc. - - This software contains proprietary and confidential information, - including trade secrets, belonging to Gaussian, Inc. - - This software is provided under written license and may be - used, copied, transmitted, or stored only in accord with that - written license. - - The following legend is applicable only to US Government - contracts under FAR: - - RESTRICTED RIGHTS LEGEND - - Use, reproduction and disclosure by the US Government is - subject to restrictions as set forth in subparagraphs (a) - and (c) of the Commercial Computer Software - Restricted - Rights clause in FAR 52.227-19. - - Gaussian, Inc. - 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 - - - --------------------------------------------------------------- - Warning -- This program may not be used in any manner that - competes with the business of Gaussian, Inc. or will provide - assistance to any competitor of Gaussian, Inc. The licensee - of this program is prohibited from giving any competitor of - Gaussian, Inc. access to this program. By using this program, - the user acknowledges that Gaussian, Inc. is engaged in the - business of creating and licensing software in the field of - computational chemistry and represents and warrants to the - licensee that it is not a competitor of Gaussian, Inc. and that - it will not use this program in any manner prohibited above. - --------------------------------------------------------------- - - - Cite this work as: - Gaussian 09, Revision D.01, - M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, - M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, - G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, - A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, - M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, - Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., - J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, - K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, - K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, - M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, - V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, - O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, - R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, - P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, - O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, - and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. - - ****************************************** - Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 - 26-Jun-2021 - ****************************************** - %chk=check.chk - %mem=25600mb - %NProcShared=10 - Will use up to 10 processors via shared memory. - ---------------------------------------------------------------------- - #P opt=(ts, calcfc, noeigentest, maxcycles=100, tight, maxstep=5) gues - s=read cbs-qb3 scf=(tight, direct) integral=(grid=ultrafine, Acc2E=12) - IOp(2/9=2000) scf=xqc - ---------------------------------------------------------------------- - 1/5=1,6=100,7=10,8=5,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; - 2/9=2000,12=2,17=6,18=5,40=1/2; - 3/5=4,6=6,7=700,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,116=-2,140=1/1,2,3; - 4/5=1/1; - 5/5=2,8=3,13=1,32=2,38=6,87=12/2,8; - 8/6=4,10=90,11=11,87=12/1; - 11/6=1,8=1,9=11,15=111,16=1,87=12/1,2,10; - 10/6=1,13=1,87=12/2; - 6/7=2,8=2,9=2,10=2,28=1/1; - 7/10=1,18=20,25=1,87=12/1,2,3,16; - 1/5=1,6=100,7=10,8=5,10=4,11=1,14=-1,18=20,26=4/3(2); - 2/9=2000/2; - 99//99; - 2/9=2000/2; - 3/5=4,6=6,7=700,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; - 4/5=5,16=3,69=1/1; - 5/5=2,8=3,13=1,32=2,38=5,87=12/2,8; - 7/87=12/1,2,3,16; - 1/5=1,6=100,7=10,8=5,11=1,14=-1,18=20,26=4/3(-5); - 2/9=2000/2; - 6/7=2,8=2,9=2,10=2,19=2,28=1/1; - 99/9=1/99; - Leave Link 1 at Sat Jun 26 11:33:08 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l101.exe) - --- - TS0 - --- - Symbolic Z-matrix: - Charge = 0 Multiplicity = 2 - C -1.51477 1.00044 -1.02799 - C -0.63037 0.00571 -1.05689 - C 0.0057 -0.60559 0.16894 - H -0.32358 -0.41863 -2.01905 - H -1.94617 1.40671 -1.94578 - H -1.84069 1.44503 -0.08173 - H 1.15312 -0.69583 -0.08655 - H 0.34333 0.29364 0.91313 - H -0.8604 -0.7787 1.00308 - H -0.05492 -1.77122 0.00359 - - NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 12 12 12 1 1 1 1 1 1 1 - AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 0 1 1 1 1 1 1 1 - AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Sat Jun 26 11:33:09 2021, MaxMem= 3355443200 cpu: 0.9 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Initialization pass. - ---------------------------- - ! Initial Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.3313 calculate D2E/DX2 analytically ! - ! R2 R(1,5) 1.0925 calculate D2E/DX2 analytically ! - ! R3 R(1,6) 1.0951 calculate D2E/DX2 analytically ! - ! R4 R(2,3) 1.5103 calculate D2E/DX2 analytically ! - ! R5 R(2,4) 1.0954 calculate D2E/DX2 analytically ! - ! R6 R(3,7) 1.179 calculate D2E/DX2 analytically ! - ! R7 R(3,8) 1.2151 calculate D2E/DX2 analytically ! - ! R8 R(3,9) 1.2149 calculate D2E/DX2 analytically ! - ! R9 R(3,10) 1.1789 calculate D2E/DX2 analytically ! - ! A1 A(2,1,5) 121.4626 calculate D2E/DX2 analytically ! - ! A2 A(2,1,6) 121.3177 calculate D2E/DX2 analytically ! - ! A3 A(5,1,6) 117.2197 calculate D2E/DX2 analytically ! - ! A4 A(1,2,3) 124.3726 calculate D2E/DX2 analytically ! - ! A5 A(1,2,4) 119.6401 calculate D2E/DX2 analytically ! - ! A6 A(3,2,4) 115.9873 calculate D2E/DX2 analytically ! - ! A7 A(2,3,7) 105.3655 calculate D2E/DX2 analytically ! - ! A8 A(2,3,8) 108.3362 calculate D2E/DX2 analytically ! - ! A9 A(2,3,9) 108.3438 calculate D2E/DX2 analytically ! - ! A10 A(2,3,10) 105.3496 calculate D2E/DX2 analytically ! - ! A11 A(7,3,8) 85.3507 calculate D2E/DX2 analytically ! - ! A12 A(7,3,9) 146.2763 calculate D2E/DX2 analytically ! - ! A13 A(7,3,10) 86.7877 calculate D2E/DX2 analytically ! - ! A14 A(8,3,9) 83.2828 calculate D2E/DX2 analytically ! - ! A15 A(8,3,10) 146.2993 calculate D2E/DX2 analytically ! - ! A16 A(9,3,10) 85.3396 calculate D2E/DX2 analytically ! - ! D1 D(5,1,2,3) -179.9543 calculate D2E/DX2 analytically ! - ! D2 D(5,1,2,4) 0.0556 calculate D2E/DX2 analytically ! - ! D3 D(6,1,2,3) -0.0056 calculate D2E/DX2 analytically ! - ! D4 D(6,1,2,4) -179.9956 calculate D2E/DX2 analytically ! - ! D5 D(1,2,3,7) -134.5975 calculate D2E/DX2 analytically ! - ! D6 D(1,2,3,8) -44.4534 calculate D2E/DX2 analytically ! - ! D7 D(1,2,3,9) 44.4044 calculate D2E/DX2 analytically ! - ! D8 D(1,2,3,10) 134.5333 calculate D2E/DX2 analytically ! - ! D9 D(4,2,3,7) 45.3929 calculate D2E/DX2 analytically ! - ! D10 D(4,2,3,8) 135.537 calculate D2E/DX2 analytically ! - ! D11 D(4,2,3,9) -135.6052 calculate D2E/DX2 analytically ! - ! D12 D(4,2,3,10) -45.4763 calculate D2E/DX2 analytically ! - -------------------------------------------------------------------------------- - Trust Radius=5.00D-02 FncErr=1.00D-07 GrdErr=1.00D-06 - Number of steps in this run= 100 maximum allowed number of steps= 100. - Search for a saddle point of order 1. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:33:09 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -1.514767 1.000437 -1.027995 - 2 6 0 -0.630369 0.005710 -1.056894 - 3 6 0 0.005701 -0.605586 0.168941 - 4 1 0 -0.323577 -0.418632 -2.019047 - 5 1 0 -1.946172 1.406707 -1.945775 - 6 1 0 -1.840689 1.445028 -0.081731 - 7 1 0 1.153118 -0.695832 -0.086552 - 8 1 0 0.343333 0.293644 0.913129 - 9 1 0 -0.860397 -0.778698 1.003077 - 10 1 0 -0.054921 -1.771217 0.003587 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.331344 0.000000 - 3 C 2.514714 1.510278 0.000000 - 4 H 2.101160 1.095411 2.220511 0.000000 - 5 H 1.092468 2.117602 3.511574 2.443368 0.000000 - 6 H 1.095126 2.118361 2.770742 3.086754 1.867419 - 7 H 3.298675 2.148151 1.178977 2.447857 4.181265 - 8 H 2.778499 2.216301 1.215083 3.090269 3.828064 - 9 H 2.778268 2.216233 1.214857 3.090478 3.827614 - 10 H 3.298087 2.147843 1.178861 2.448001 4.180436 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 3.680514 0.000000 - 8 H 2.661838 1.623015 0.000000 - 9 H 2.661341 2.290939 1.614613 0.000000 - 10 H 3.679739 1.619857 2.291184 1.622611 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.333509 -0.217643 -0.000098 - 2 6 0 0.196427 0.474832 -0.000054 - 3 6 0 -1.180194 -0.146338 0.000048 - 4 1 0 0.228944 1.569760 -0.000257 - 5 1 0 2.305200 0.281658 0.000571 - 6 1 0 1.333060 -1.312769 0.000030 - 7 1 0 -1.793291 0.452704 -0.809425 - 8 1 0 -1.190045 -1.054037 -0.807672 - 9 1 0 -1.189818 -1.054473 0.806941 - 10 1 0 -1.792499 0.452056 0.810431 - --------------------------------------------------------------------- - Rotational constants (GHZ): 38.5516945 8.7762581 7.7249003 - Leave Link 202 at Sat Jun 26 11:33:10 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 76.2667812522 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:33:10 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 1.76D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:33:10 2021, MaxMem= 3355443200 cpu: 1.8 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:33:10 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= -0.006913 0.993939 -0.107882 -0.019987 Ang= 180.79 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0338 S= 0.6331 - Leave Link 401 at Sat Jun 26 11:33:10 2021, MaxMem= 3355443200 cpu: 0.5 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -117.764733308217 - DIIS: error= 4.76D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -117.764733308217 IErMin= 1 ErrMin= 4.76D-02 - ErrMax= 4.76D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D+00 BMatP= 1.12D+00 - IDIUse=3 WtCom= 5.24D-01 WtEn= 4.76D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 2.465 Goal= None Shift= 0.000 - Gap= 2.353 Goal= None Shift= 0.000 - GapD= 2.353 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. - RMSDP=1.29D-02 MaxDP=2.99D-01 OVMax= 5.09D-01 - - Cycle 2 Pass 1 IDiag 1: - E= -118.342589068314 Delta-E= -0.577855760097 Rises=F Damp=F - DIIS: error= 1.43D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.342589068314 IErMin= 2 ErrMin= 1.43D-02 - ErrMax= 1.43D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-02 BMatP= 1.12D+00 - IDIUse=3 WtCom= 8.57D-01 WtEn= 1.43D-01 - Coeff-Com: -0.846D-02 0.101D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.724D-02 0.101D+01 - Gap= 0.150 Goal= None Shift= 0.000 - Gap= 0.210 Goal= None Shift= 0.000 - RMSDP=3.90D-03 MaxDP=1.07D-01 DE=-5.78D-01 OVMax= 1.48D-01 - - Cycle 3 Pass 1 IDiag 1: - E= -118.361366602112 Delta-E= -0.018777533797 Rises=F Damp=F - DIIS: error= 1.18D-02 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.361366602112 IErMin= 3 ErrMin= 1.18D-02 - ErrMax= 1.18D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-02 BMatP= 4.10D-02 - IDIUse=3 WtCom= 8.82D-01 WtEn= 1.18D-01 - Coeff-Com: -0.320D-01 0.427D+00 0.605D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.283D-01 0.377D+00 0.652D+00 - Gap= 0.157 Goal= None Shift= 0.000 - Gap= 0.233 Goal= None Shift= 0.000 - RMSDP=1.21D-03 MaxDP=2.70D-02 DE=-1.88D-02 OVMax= 6.92D-02 - - Cycle 4 Pass 1 IDiag 1: - E= -118.368563248152 Delta-E= -0.007196646041 Rises=F Damp=F - DIIS: error= 9.38D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.368563248152 IErMin= 4 ErrMin= 9.38D-03 - ErrMax= 9.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.79D-03 BMatP= 2.42D-02 - IDIUse=3 WtCom= 9.06D-01 WtEn= 9.38D-02 - Coeff-Com: -0.107D-01 0.226D-02 0.322D+00 0.686D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.969D-02 0.205D-02 0.292D+00 0.715D+00 - Gap= 0.146 Goal= None Shift= 0.000 - Gap= 0.229 Goal= None Shift= 0.000 - RMSDP=6.90D-04 MaxDP=2.45D-02 DE=-7.20D-03 OVMax= 5.45D-02 - - Cycle 5 Pass 1 IDiag 1: - E= -118.370738403427 Delta-E= -0.002175155275 Rises=F Damp=F - DIIS: error= 6.24D-03 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.370738403427 IErMin= 5 ErrMin= 6.24D-03 - ErrMax= 6.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-03 BMatP= 6.79D-03 - IDIUse=3 WtCom= 9.38D-01 WtEn= 6.24D-02 - Coeff-Com: 0.332D-02-0.137D+00 0.418D-02 0.493D+00 0.636D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.312D-02-0.128D+00 0.392D-02 0.462D+00 0.659D+00 - Gap= 0.148 Goal= None Shift= 0.000 - Gap= 0.228 Goal= None Shift= 0.000 - RMSDP=5.13D-04 MaxDP=1.57D-02 DE=-2.18D-03 OVMax= 3.68D-02 - - Cycle 6 Pass 1 IDiag 1: - E= -118.371878258378 Delta-E= -0.001139854951 Rises=F Damp=F - DIIS: error= 2.48D-03 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.371878258378 IErMin= 6 ErrMin= 2.48D-03 - ErrMax= 2.48D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-04 BMatP= 2.79D-03 - IDIUse=3 WtCom= 9.75D-01 WtEn= 2.48D-02 - Coeff-Com: 0.266D-02-0.523D-01-0.646D-01 0.286D-01 0.307D+00 0.779D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.259D-02-0.510D-01-0.630D-01 0.279D-01 0.299D+00 0.784D+00 - Gap= 0.147 Goal= None Shift= 0.000 - Gap= 0.230 Goal= None Shift= 0.000 - RMSDP=2.23D-04 MaxDP=7.09D-03 DE=-1.14D-03 OVMax= 1.78D-02 - - Cycle 7 Pass 1 IDiag 1: - E= -118.372138763040 Delta-E= -0.000260504661 Rises=F Damp=F - DIIS: error= 9.21D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -118.372138763040 IErMin= 7 ErrMin= 9.21D-04 - ErrMax= 9.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-05 BMatP= 3.72D-04 - IDIUse=3 WtCom= 9.91D-01 WtEn= 9.21D-03 - Coeff-Com: -0.233D-03 0.212D-01-0.168D-01-0.113D+00-0.825D-01 0.219D+00 - Coeff-Com: 0.973D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.100D+01 - Coeff: -0.231D-03 0.210D-01-0.166D-01-0.112D+00-0.818D-01 0.217D+00 - Coeff: 0.973D+00 - Gap= 0.147 Goal= None Shift= 0.000 - Gap= 0.230 Goal= None Shift= 0.000 - RMSDP=1.14D-04 MaxDP=2.84D-03 DE=-2.61D-04 OVMax= 1.12D-02 - - Cycle 8 Pass 1 IDiag 1: - E= -118.372227065391 Delta-E= -0.000088302351 Rises=F Damp=F - DIIS: error= 4.46D-04 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -118.372227065391 IErMin= 8 ErrMin= 4.46D-04 - ErrMax= 4.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-05 BMatP= 5.96D-05 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.46D-03 - Coeff-Com: -0.689D-03 0.142D-01 0.170D-01-0.114D-01-0.905D-01-0.229D+00 - Coeff-Com: 0.293D-01 0.127D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.686D-03 0.141D-01 0.170D-01-0.113D-01-0.901D-01-0.228D+00 - Coeff: 0.292D-01 0.127D+01 - Gap= 0.147 Goal= None Shift= 0.000 - Gap= 0.230 Goal= None Shift= 0.000 - RMSDP=8.05D-05 MaxDP=2.12D-03 DE=-8.83D-05 OVMax= 8.36D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -118.372255894069 Delta-E= -0.000028828679 Rises=F Damp=F - DIIS: error= 1.23D-04 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -118.372255894069 IErMin= 9 ErrMin= 1.23D-04 - ErrMax= 1.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-06 BMatP= 1.21D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03 - Coeff-Com: 0.490D-04-0.190D-02 0.431D-02 0.165D-01 0.196D-02-0.669D-01 - Coeff-Com: -0.167D+00 0.178D+00 0.103D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.489D-04-0.189D-02 0.430D-02 0.165D-01 0.195D-02-0.668D-01 - Coeff: -0.166D+00 0.178D+00 0.103D+01 - Gap= 0.147 Goal= None Shift= 0.000 - Gap= 0.230 Goal= None Shift= 0.000 - RMSDP=2.73D-05 MaxDP=6.56D-04 DE=-2.88D-05 OVMax= 2.68D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -118.372258277835 Delta-E= -0.000002383766 Rises=F Damp=F - DIIS: error= 3.64D-05 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -118.372258277835 IErMin=10 ErrMin= 3.64D-05 - ErrMax= 3.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-07 BMatP= 1.42D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.846D-04-0.243D-02 0.192D-03 0.905D-02 0.103D-01-0.819D-02 - Coeff-Com: -0.824D-01-0.415D-01 0.478D+00 0.637D+00 - Coeff: 0.846D-04-0.243D-02 0.192D-03 0.905D-02 0.103D-01-0.819D-02 - Coeff: -0.824D-01-0.415D-01 0.478D+00 0.637D+00 - Gap= 0.147 Goal= None Shift= 0.000 - Gap= 0.230 Goal= None Shift= 0.000 - RMSDP=5.31D-06 MaxDP=1.35D-04 DE=-2.38D-06 OVMax= 3.89D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -118.372258420906 Delta-E= -0.000000143071 Rises=F Damp=F - DIIS: error= 1.06D-05 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -118.372258420906 IErMin=11 ErrMin= 1.06D-05 - ErrMax= 1.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-08 BMatP= 3.80D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.232D-04-0.436D-03-0.703D-03 0.119D-03 0.282D-02 0.826D-02 - Coeff-Com: 0.889D-03-0.414D-01-0.185D-01 0.224D+00 0.825D+00 - Coeff: 0.232D-04-0.436D-03-0.703D-03 0.119D-03 0.282D-02 0.826D-02 - Coeff: 0.889D-03-0.414D-01-0.185D-01 0.224D+00 0.825D+00 - Gap= 0.147 Goal= None Shift= 0.000 - Gap= 0.230 Goal= None Shift= 0.000 - RMSDP=1.85D-06 MaxDP=5.10D-05 DE=-1.43D-07 OVMax= 9.89D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -118.372258434189 Delta-E= -0.000000013284 Rises=F Damp=F - DIIS: error= 1.37D-06 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -118.372258434189 IErMin=12 ErrMin= 1.37D-06 - ErrMax= 1.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.95D-10 BMatP= 3.46D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.410D-05 0.143D-03-0.391D-04-0.665D-03-0.647D-03 0.968D-03 - Coeff-Com: 0.693D-02 0.676D-03-0.402D-01-0.292D-01 0.519D-01 0.101D+01 - Coeff: -0.410D-05 0.143D-03-0.391D-04-0.665D-03-0.647D-03 0.968D-03 - Coeff: 0.693D-02 0.676D-03-0.402D-01-0.292D-01 0.519D-01 0.101D+01 - Gap= 0.147 Goal= None Shift= 0.000 - Gap= 0.230 Goal= None Shift= 0.000 - RMSDP=6.88D-07 MaxDP=2.50D-05 DE=-1.33D-08 OVMax= 2.60D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -118.372258434825 Delta-E= -0.000000000635 Rises=F Damp=F - DIIS: error= 3.90D-07 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -118.372258434825 IErMin=13 ErrMin= 3.90D-07 - ErrMax= 3.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-11 BMatP= 8.95D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.118D-05 0.217D-04 0.359D-04 0.622D-05-0.110D-03-0.455D-03 - Coeff-Com: -0.199D-03 0.233D-02 0.138D-02-0.123D-01-0.470D-01-0.344D-01 - Coeff-Com: 0.109D+01 - Coeff: -0.118D-05 0.217D-04 0.359D-04 0.622D-05-0.110D-03-0.455D-03 - Coeff: -0.199D-03 0.233D-02 0.138D-02-0.123D-01-0.470D-01-0.344D-01 - Coeff: 0.109D+01 - Gap= 0.147 Goal= None Shift= 0.000 - Gap= 0.230 Goal= None Shift= 0.000 - RMSDP=2.03D-07 MaxDP=7.61D-06 DE=-6.35D-10 OVMax= 8.44D-06 - - Cycle 14 Pass 1 IDiag 1: - E= -118.372258434870 Delta-E= -0.000000000046 Rises=F Damp=F - DIIS: error= 7.58D-08 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -118.372258434870 IErMin=14 ErrMin= 7.58D-08 - ErrMax= 7.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-12 BMatP= 5.10D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.180D-06-0.912D-05 0.110D-05 0.448D-04 0.423D-04-0.742D-04 - Coeff-Com: -0.463D-03 0.378D-04 0.275D-02 0.121D-02-0.492D-02-0.713D-01 - Coeff-Com: 0.415D-01 0.103D+01 - Coeff: 0.180D-06-0.912D-05 0.110D-05 0.448D-04 0.423D-04-0.742D-04 - Coeff: -0.463D-03 0.378D-04 0.275D-02 0.121D-02-0.492D-02-0.713D-01 - Coeff: 0.415D-01 0.103D+01 - Gap= 0.147 Goal= None Shift= 0.000 - Gap= 0.230 Goal= None Shift= 0.000 - RMSDP=5.94D-08 MaxDP=2.02D-06 DE=-4.55D-11 OVMax= 2.33D-06 - - Cycle 15 Pass 1 IDiag 1: - E= -118.372258434873 Delta-E= -0.000000000003 Rises=F Damp=F - DIIS: error= 1.71D-08 at cycle 15 NSaved= 15. - NSaved=15 IEnMin=15 EnMin= -118.372258434873 IErMin=15 ErrMin= 1.71D-08 - ErrMax= 1.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.00D-14 BMatP= 2.81D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.342D-07-0.343D-06-0.728D-06-0.116D-05 0.154D-05 0.149D-04 - Coeff-Com: 0.219D-04-0.774D-04-0.141D-03 0.512D-03 0.172D-02 0.254D-02 - Coeff-Com: -0.433D-01-0.825D-02 0.105D+01 - Coeff: 0.342D-07-0.343D-06-0.728D-06-0.116D-05 0.154D-05 0.149D-04 - Coeff: 0.219D-04-0.774D-04-0.141D-03 0.512D-03 0.172D-02 0.254D-02 - Coeff: -0.433D-01-0.825D-02 0.105D+01 - Gap= 0.147 Goal= None Shift= 0.000 - Gap= 0.230 Goal= None Shift= 0.000 - RMSDP=7.75D-09 MaxDP=3.29D-07 DE=-2.81D-12 OVMax= 3.14D-07 - - SCF Done: E(UB3LYP) = -118.372258435 A.U. after 15 cycles - NFock= 15 Conv=0.77D-08 -V/T= 2.0055 - = 0.0000 = 0.0000 = 0.5000 = 0.7594 S= 0.5047 - = 0.00000000000 - KE= 1.177242249430D+02 PE=-4.258501103439D+02 EE= 1.134868457138D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7594, after 0.7501 - Leave Link 502 at Sat Jun 26 11:33:22 2021, MaxMem= 3355443200 cpu: 112.7 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:33:22 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l801.exe) - DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 - Range of M.O.s used for correlation: 1 96 - NBasis= 96 NAE= 13 NBE= 12 NFC= 0 NFV= 0 - NROrb= 96 NOA= 13 NOB= 12 NVA= 83 NVB= 84 - - **** Warning!!: The largest alpha MO coefficient is 0.10891420D+02 - - - **** Warning!!: The largest beta MO coefficient is 0.10920009D+02 - - Leave Link 801 at Sat Jun 26 11:33:22 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l1101.exe) - Using compressed storage, NAtomX= 10. - Will process 11 centers per pass. - Leave Link 1101 at Sat Jun 26 11:33:23 2021, MaxMem= 3355443200 cpu: 5.8 - (Enter /Local/ce_dana/g09/l1102.exe) - Symmetrizing basis deriv contribution to polar: - IMax=3 JMax=2 DiffMx= 0.00D+00 - Leave Link 1102 at Sat Jun 26 11:33:23 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l1110.exe) - Forming Gx(P) for the SCF density, NAtomX= 10. - Integral derivatives from FoFJK, PRISM(SPDF). - Do as many integral derivatives as possible in FoFJK. - G2DrvN: MDV= 3355443016. - G2DrvN: will do 11 centers at a time, making 1 passes. - Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-12. - FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 3107 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - End of G2Drv F.D. properties file 721 does not exist. - End of G2Drv F.D. properties file 722 does not exist. - End of G2Drv F.D. properties file 788 does not exist. - Leave Link 1110 at Sat Jun 26 11:33:39 2021, MaxMem= 3355443200 cpu: 163.1 - (Enter /Local/ce_dana/g09/l1002.exe) - Minotr: UHF open shell wavefunction. - IDoAtm=1111111111 - Direct CPHF calculation. - Differentiating once with respect to nuclear coordinates. - Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. - Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. - NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. - MDV= 3355442904 using IRadAn= 1. - Generate precomputed XC quadrature information. - Keep R1 and R2 ints in memory in canonical form, NReq=22605689. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Solving linear equations simultaneously, MaxMat= 0. - There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. - 27 vectors produced by pass 0 Test12= 6.32D-15 3.03D-09 XBig12= 4.14D-01 3.19D-01. - AX will form 27 AO Fock derivatives at one time. - 27 vectors produced by pass 1 Test12= 6.32D-15 3.03D-09 XBig12= 3.11D-02 7.40D-02. - 27 vectors produced by pass 2 Test12= 6.32D-15 3.03D-09 XBig12= 3.80D-04 6.00D-03. - 27 vectors produced by pass 3 Test12= 6.32D-15 3.03D-09 XBig12= 1.33D-06 2.28D-04. - 27 vectors produced by pass 4 Test12= 6.32D-15 3.03D-09 XBig12= 5.28D-09 1.42D-05. - 27 vectors produced by pass 5 Test12= 6.32D-15 3.03D-09 XBig12= 1.96D-11 7.77D-07. - 13 vectors produced by pass 6 Test12= 6.32D-15 3.03D-09 XBig12= 6.01D-14 5.06D-08. - 1 vectors produced by pass 7 Test12= 6.32D-15 3.03D-09 XBig12= 2.05D-16 3.43D-09. - InvSVY: IOpt=1 It= 1 EMax= 2.00D-15 - Solved reduced A of dimension 176 with 27 vectors. - End of Minotr F.D. properties file 721 does not exist. - End of Minotr F.D. properties file 722 does not exist. - End of Minotr F.D. properties file 788 does not exist. - Leave Link 1002 at Sat Jun 26 11:34:01 2021, MaxMem= 3355443200 cpu: 209.8 - (Enter /Local/ce_dana/g09/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -10.21896 -10.18174 -10.16465 -0.80499 -0.70806 - Alpha occ. eigenvalues -- -0.56423 -0.48952 -0.47076 -0.44371 -0.40113 - Alpha occ. eigenvalues -- -0.35705 -0.26790 -0.14171 - Alpha virt. eigenvalues -- 0.00567 0.01686 0.05913 0.07759 0.09287 - Alpha virt. eigenvalues -- 0.11994 0.12396 0.20413 0.29304 0.29498 - Alpha virt. eigenvalues -- 0.31088 0.33518 0.39495 0.41222 0.42012 - Alpha virt. eigenvalues -- 0.46286 0.48994 0.51229 0.51963 0.58112 - Alpha virt. eigenvalues -- 0.58546 0.59409 0.60790 0.67045 0.68644 - Alpha virt. eigenvalues -- 0.72186 0.78644 0.92489 0.94722 1.00514 - Alpha virt. eigenvalues -- 1.05194 1.09474 1.21196 1.32584 1.35574 - Alpha virt. eigenvalues -- 1.40604 1.41009 1.48990 1.53840 1.55727 - Alpha virt. eigenvalues -- 1.56804 1.61132 1.69512 1.71779 1.75106 - Alpha virt. eigenvalues -- 1.76358 1.76890 1.80385 1.85471 1.87342 - Alpha virt. eigenvalues -- 1.88690 2.00757 2.04179 2.05632 2.10205 - Alpha virt. eigenvalues -- 2.11409 2.18899 2.27274 2.35054 2.35717 - Alpha virt. eigenvalues -- 2.39297 2.50275 2.53030 2.59497 2.60449 - Alpha virt. eigenvalues -- 2.65115 2.71042 2.71356 2.75378 2.79435 - Alpha virt. eigenvalues -- 2.87391 3.01280 3.03936 3.19574 3.45028 - Alpha virt. eigenvalues -- 3.64623 3.68728 3.70631 3.95975 4.33240 - Alpha virt. eigenvalues -- 23.69641 23.77332 24.25682 - Beta occ. eigenvalues -- -10.22238 -10.18119 -10.16497 -0.80125 -0.70232 - Beta occ. eigenvalues -- -0.56006 -0.47956 -0.44304 -0.43448 -0.38927 - Beta occ. eigenvalues -- -0.35554 -0.26448 - Beta virt. eigenvalues -- -0.03430 0.01297 0.02828 0.06435 0.07843 - Beta virt. eigenvalues -- 0.10279 0.12410 0.12691 0.20885 0.29717 - Beta virt. eigenvalues -- 0.31266 0.32120 0.34178 0.39833 0.41811 - Beta virt. eigenvalues -- 0.42085 0.48705 0.51242 0.52150 0.53119 - Beta virt. eigenvalues -- 0.58259 0.58589 0.59675 0.60886 0.67250 - Beta virt. eigenvalues -- 0.69032 0.72808 0.78678 0.93260 0.95031 - Beta virt. eigenvalues -- 1.02377 1.05439 1.09714 1.22591 1.35959 - Beta virt. eigenvalues -- 1.36064 1.41183 1.42062 1.49205 1.54240 - Beta virt. eigenvalues -- 1.57492 1.59413 1.61867 1.70690 1.75778 - Beta virt. eigenvalues -- 1.76047 1.78972 1.79100 1.82756 1.86928 - Beta virt. eigenvalues -- 1.88442 1.90885 2.02008 2.05764 2.06755 - Beta virt. eigenvalues -- 2.10524 2.12097 2.19951 2.27831 2.36143 - Beta virt. eigenvalues -- 2.38309 2.39997 2.51266 2.54062 2.60325 - Beta virt. eigenvalues -- 2.64861 2.67020 2.71839 2.74706 2.77748 - Beta virt. eigenvalues -- 2.81101 2.87702 3.03655 3.04009 3.20039 - Beta virt. eigenvalues -- 3.45057 3.65413 3.69462 3.70634 3.96077 - Beta virt. eigenvalues -- 4.33522 23.69623 23.77024 24.25688 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 C 4.833303 0.653137 -0.067177 -0.032947 0.404645 0.413579 - 2 C 0.653137 4.928524 0.346280 0.410505 -0.030783 -0.044625 - 3 C -0.067177 0.346280 4.879623 -0.045975 0.007469 -0.011174 - 4 H -0.032947 0.410505 -0.045975 0.561271 -0.011055 0.007823 - 5 H 0.404645 -0.030783 0.007469 -0.011055 0.563741 -0.040309 - 6 H 0.413579 -0.044625 -0.011174 0.007823 -0.040309 0.565925 - 7 H 0.000210 -0.019585 0.319083 -0.003604 -0.000370 0.000155 - 8 H 0.000333 -0.042237 0.299972 0.003972 -0.000095 0.002541 - 9 H 0.000332 -0.042155 0.300429 0.003988 -0.000095 0.002543 - 10 H 0.000184 -0.019608 0.318867 -0.003625 -0.000371 0.000154 - 7 8 9 10 - 1 C 0.000210 0.000333 0.000332 0.000184 - 2 C -0.019585 -0.042237 -0.042155 -0.019608 - 3 C 0.319083 0.299972 0.300429 0.318867 - 4 H -0.003604 0.003972 0.003988 -0.003625 - 5 H -0.000370 -0.000095 -0.000095 -0.000371 - 6 H 0.000155 0.002541 0.002543 0.000154 - 7 H 1.022736 -0.296796 0.145645 -0.270750 - 8 H -0.296796 1.134744 -0.330908 0.145739 - 9 H 0.145645 -0.330908 1.134102 -0.296828 - 10 H -0.270750 0.145739 -0.296828 1.023010 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 C -0.018438 -0.006256 0.001964 -0.000654 -0.000318 -0.000203 - 2 C -0.006256 0.041738 0.025193 -0.000556 0.000155 0.000745 - 3 C 0.001964 0.025193 -0.301431 0.000288 0.000045 -0.000638 - 4 H -0.000654 -0.000556 0.000288 -0.004066 -0.000014 -0.000085 - 5 H -0.000318 0.000155 0.000045 -0.000014 0.001404 -0.000120 - 6 H -0.000203 0.000745 -0.000638 -0.000085 -0.000120 0.000181 - 7 H -0.001300 0.013935 0.002110 -0.000298 -0.000026 0.000032 - 8 H 0.003306 -0.015080 0.010112 0.000433 -0.000015 0.000186 - 9 H 0.003308 -0.014982 0.010460 0.000444 -0.000014 0.000182 - 10 H -0.001313 0.013898 0.001919 -0.000320 -0.000026 0.000033 - 7 8 9 10 - 1 C -0.001300 0.003306 0.003308 -0.001313 - 2 C 0.013935 -0.015080 -0.014982 0.013898 - 3 C 0.002110 0.010112 0.010460 0.001919 - 4 H -0.000298 0.000433 0.000444 -0.000320 - 5 H -0.000026 -0.000015 -0.000014 -0.000026 - 6 H 0.000032 0.000186 0.000182 0.000033 - 7 H 0.672771 -0.312421 0.162935 -0.278348 - 8 H -0.312421 0.850013 -0.351473 0.163022 - 9 H 0.162935 -0.351473 0.849131 -0.312452 - 10 H -0.278348 0.163022 -0.312452 0.673109 - Mulliken charges and spin densities: - 1 2 - 1 C -0.205599 -0.019904 - 2 C -0.139453 0.058789 - 3 C -0.347396 -0.249978 - 4 H 0.109648 -0.004827 - 5 H 0.107223 0.001071 - 6 H 0.103387 0.000313 - 7 H 0.103277 0.259391 - 8 H 0.082737 0.348083 - 9 H 0.082947 0.347541 - 10 H 0.103228 0.259521 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 C 0.005011 -0.018520 - 2 C -0.029805 0.053962 - 3 C 0.024793 0.964558 - APT charges: - 1 - 1 C -0.632044 - 2 C -0.483172 - 3 C -1.087773 - 4 H 0.353086 - 5 H 0.454095 - 6 H 0.304112 - 7 H 0.306541 - 8 H 0.239170 - 9 H 0.239603 - 10 H 0.306382 - Sum of APT charges = 0.00000 - APT charges with hydrogens summed into heavy atoms: - 1 - 1 C 0.126162 - 2 C -0.130085 - 3 C 0.003923 - Electronic spatial extent (au): = 216.7845 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -0.2077 Y= 0.2468 Z= 0.0013 Tot= 0.3225 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -20.8027 YY= -21.2020 ZZ= -24.1041 - XY= -0.1632 XZ= 0.0003 YZ= -0.0021 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 1.2336 YY= 0.8342 ZZ= -2.0678 - XY= -0.1632 XZ= 0.0003 YZ= -0.0021 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 5.5928 YYY= 2.1478 ZZZ= 0.0041 XYY= 2.4461 - XXY= 0.8195 XXZ= 0.0051 XZZ= -0.3473 YZZ= 0.5766 - YYZ= 0.0019 XYZ= 0.0027 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -204.0379 YYYY= -66.4825 ZZZZ= -44.9384 XXXY= 1.7032 - XXXZ= 0.0061 YYYX= -2.0670 YYYZ= -0.0059 ZZZX= -0.0018 - ZZZY= -0.0076 XXYY= -46.9976 XXZZ= -45.3688 YYZZ= -21.3478 - XXYZ= -0.0031 YYXZ= -0.0025 ZZXY= -0.3355 - N-N= 7.626678125216D+01 E-N=-4.258501101491D+02 KE= 1.177242249430D+02 - Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 - Approx polarizability: 69.887 -16.039 63.656 -0.006 0.014 50.092 - Isotropic Fermi Contact Couplings - Atom a.u. MegaHertz Gauss 10(-4) cm-1 - 1 C(13) -0.00370 -4.15566 -1.48284 -1.38618 - 2 C(13) 0.00553 6.21575 2.21793 2.07335 - 3 C(13) -0.10329 -116.12057 -41.43471 -38.73365 - 4 H(1) -0.00156 -6.96602 -2.48565 -2.32361 - 5 H(1) 0.00025 1.12477 0.40135 0.37518 - 6 H(1) 0.00023 1.02947 0.36734 0.34339 - 7 H(1) 0.09786 437.41254 156.07967 145.90512 - 8 H(1) 0.12950 578.84765 206.54723 193.08279 - 9 H(1) 0.12938 578.30758 206.35452 192.90265 - 10 H(1) 0.09789 437.57246 156.13673 145.95846 - -------------------------------------------------------- - Center ---- Spin Dipole Couplings ---- - 3XX-RR 3YY-RR 3ZZ-RR - -------------------------------------------------------- - 1 Atom 0.017239 0.008725 -0.025965 - 2 Atom -0.013656 -0.019377 0.033033 - 3 Atom 0.009362 -0.007984 -0.001378 - 4 Atom 0.000341 0.001828 -0.002169 - 5 Atom 0.002665 -0.000854 -0.001811 - 6 Atom 0.008648 -0.006147 -0.002502 - 7 Atom 0.002361 0.001526 -0.003887 - 8 Atom 0.003485 -0.003083 -0.000403 - 9 Atom 0.003475 -0.003088 -0.000387 - 10 Atom 0.002370 0.001524 -0.003894 - -------------------------------------------------------- - XY XZ YZ - -------------------------------------------------------- - 1 Atom 0.001706 0.000015 0.000010 - 2 Atom 0.004663 0.000024 0.000028 - 3 Atom 0.003705 -0.000011 -0.000044 - 4 Atom 0.006553 -0.000000 -0.000002 - 5 Atom -0.000043 -0.000000 -0.000000 - 6 Atom -0.001751 0.000002 -0.000001 - 7 Atom 0.002336 -0.002268 0.002505 - 8 Atom 0.001142 -0.000311 -0.003648 - 9 Atom 0.001144 0.000306 0.003638 - 10 Atom 0.002340 0.002261 -0.002500 - -------------------------------------------------------- - - - --------------------------------------------------------------------------------- - Anisotropic Spin Dipole Couplings in Principal Axis System - --------------------------------------------------------------------------------- - - Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes - - Baa -0.0260 -3.484 -1.243 -1.162 -0.0003 -0.0003 1.0000 - 1 C(13) Bbb 0.0084 1.127 0.402 0.376 -0.1894 0.9819 0.0002 - Bcc 0.0176 2.358 0.841 0.786 0.9819 0.1894 0.0004 - - Baa -0.0220 -2.950 -1.053 -0.984 -0.4885 0.8726 -0.0002 - 2 C(13) Bbb -0.0110 -1.482 -0.529 -0.494 0.8726 0.4885 -0.0008 - Bcc 0.0330 4.433 1.582 1.479 0.0006 0.0006 1.0000 - - Baa -0.0087 -1.173 -0.419 -0.391 -0.2005 0.9797 0.0056 - 3 C(13) Bbb -0.0014 -0.185 -0.066 -0.062 0.0028 -0.0052 1.0000 - Bcc 0.0101 1.358 0.485 0.453 0.9797 0.2005 -0.0017 - - Baa -0.0055 -2.940 -1.049 -0.981 0.7459 -0.6661 -0.0003 - 4 H(1) Bbb -0.0022 -1.157 -0.413 -0.386 0.0003 -0.0001 1.0000 - Bcc 0.0077 4.097 1.462 1.367 0.6661 0.7459 -0.0001 - - Baa -0.0018 -0.966 -0.345 -0.322 0.0001 0.0003 1.0000 - 5 H(1) Bbb -0.0009 -0.456 -0.163 -0.152 0.0122 0.9999 -0.0003 - Bcc 0.0027 1.422 0.507 0.474 0.9999 -0.0122 -0.0001 - - Baa -0.0064 -3.389 -1.209 -1.130 0.1159 0.9933 0.0001 - 6 H(1) Bbb -0.0025 -1.335 -0.476 -0.445 -0.0002 -0.0001 1.0000 - Bcc 0.0089 4.723 1.685 1.576 0.9933 -0.1159 0.0002 - - Baa -0.0060 -3.176 -1.133 -1.059 0.3431 -0.3929 0.8531 - 7 H(1) Bbb 0.0016 0.871 0.311 0.291 -0.5281 0.6704 0.5212 - Bcc 0.0043 2.304 0.822 0.769 0.7768 0.6294 -0.0225 - - Baa -0.0057 -3.037 -1.084 -1.013 -0.0833 0.8227 0.5624 - 8 H(1) Bbb 0.0017 0.907 0.324 0.303 0.4378 -0.4768 0.7622 - Bcc 0.0040 2.130 0.760 0.710 0.8952 0.3097 -0.3204 - - Baa -0.0057 -3.032 -1.082 -1.011 -0.0841 0.8236 -0.5609 - 9 H(1) Bbb 0.0017 0.908 0.324 0.303 -0.4382 0.4750 0.7631 - Bcc 0.0040 2.124 0.758 0.709 0.8949 0.3100 0.3210 - - Baa -0.0060 -3.175 -1.133 -1.059 -0.3423 0.3927 0.8536 - 10 H(1) Bbb 0.0016 0.866 0.309 0.289 -0.5278 0.6713 -0.5205 - Bcc 0.0043 2.309 0.824 0.770 0.7773 0.6287 0.0226 - - - --------------------------------------------------------------------------------- - - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Sat Jun 26 11:34:01 2021, MaxMem= 3355443200 cpu: 3.6 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral second derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:34:02 2021, MaxMem= 3355443200 cpu: 6.2 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:34:02 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral second derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 100147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 100147 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:34:18 2021, MaxMem= 3355443200 cpu: 152.6 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-8.17070445D-02 9.70821698D-02 5.30173656D-04 - Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 - 0.00000000D+00 0.00000000D+00 0.00000000D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000890987 0.000948853 0.000421356 - 2 6 -0.001760039 0.001487572 -0.006214661 - 3 6 0.001053845 -0.001092750 0.000709998 - 4 1 -0.001328344 0.001911853 0.005327518 - 5 1 0.002064657 -0.001832897 0.005137722 - 6 1 0.001453252 -0.002069611 -0.005351732 - 7 1 -0.001937008 0.000072546 0.000844916 - 8 1 -0.000150583 -0.001303529 -0.000706109 - 9 1 0.001270667 -0.000034037 -0.000808913 - 10 1 0.000224541 0.001911999 0.000639905 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.006214661 RMS 0.002341989 - Force constants in Cartesian coordinates: - 1 2 3 4 5 - 1 0.429599D+00 - 2 -0.358189D+00 0.511590D+00 - 3 0.228898D-01 0.163688D-01 0.609288D+00 - 4 -0.269846D+00 0.245957D+00 0.593291D-02 0.443101D+00 - 5 0.245914D+00 -0.327872D+00 -0.115221D-01 -0.336680D+00 0.525054D+00 - 6 0.518801D-02 -0.107067D-01 -0.109248D+00 -0.872093D-02 0.447092D-01 - 7 -0.800008D-02 0.124013D-01 -0.209301D-01 -0.952089D-01 0.273313D-01 - 8 0.138360D-01 -0.895872D-02 0.233016D-01 0.277654D-01 -0.947481D-01 - 9 -0.380008D-02 0.408593D-02 0.244696D-02 -0.419633D-01 0.385696D-01 - 10 -0.161569D-02 0.107380D-01 0.197849D-01 -0.658580D-01 0.369918D-01 - 11 0.903414D-02 -0.554223D-02 -0.226412D-01 0.370631D-01 -0.861693D-01 - 12 -0.750107D-03 0.408350D-03 0.125657D-02 0.618512D-01 -0.873590D-01 - 13 -0.838725D-01 0.476739D-01 -0.851301D-01 -0.492395D-02 0.741379D-02 - 14 0.473548D-01 -0.815005D-01 0.775694D-01 0.924681D-02 -0.542798D-02 - 15 -0.886230D-01 0.815191D-01 -0.246896D+00 0.231507D-02 -0.259845D-02 - 16 -0.671774D-01 0.399106D-01 0.612216D-01 -0.159904D-02 0.994413D-02 - 17 0.401509D-01 -0.884167D-01 -0.866223D-01 0.825480D-02 -0.534915D-02 - 18 0.642060D-01 -0.899927D-01 -0.251165D+00 -0.542274D-03 0.137456D-03 - 19 -0.529934D-03 0.141425D-02 0.675872D-03 -0.853476D-02 -0.292661D-02 - 20 0.710602D-03 -0.607894D-03 0.933469D-03 0.106771D-01 -0.286088D-02 - 21 -0.437020D-03 0.129023D-02 -0.314111D-02 -0.233286D-01 0.145590D-02 - 22 0.966464D-03 -0.736459D-03 -0.153464D-02 -0.321959D-02 -0.306254D-02 - 23 0.520065D-03 0.115862D-02 0.173152D-02 0.443008D-02 0.753372D-02 - 24 0.222798D-02 -0.928673D-03 0.120911D-03 -0.443961D-02 -0.854879D-02 - 25 0.105218D-02 0.185679D-03 -0.164356D-02 0.794515D-02 0.315483D-02 - 26 -0.566684D-03 0.944069D-03 0.172272D-02 -0.323551D-02 -0.260301D-02 - 27 0.638390D-03 -0.240621D-02 0.248551D-03 0.703363D-02 0.192323D-02 - 28 -0.576523D-03 0.644819D-03 -0.126662D-02 -0.185642D-02 0.119196D-01 - 29 0.123480D-02 -0.794694D-03 -0.841935D-03 -0.347808D-02 -0.755733D-02 - 30 -0.153993D-02 0.361830D-03 -0.291144D-02 0.186191D-02 0.232329D-01 - 6 7 8 9 10 - 6 0.562156D+00 - 7 -0.470823D-01 0.217942D+00 - 8 0.443570D-01 -0.766261D-01 0.221043D+00 - 9 -0.169376D+00 0.928432D-01 -0.899365D-01 0.316588D+00 - 10 0.608018D-01 0.635773D-02 -0.197061D-02 -0.122699D-01 0.631953D-01 - 11 -0.861767D-01 -0.402133D-03 0.694649D-02 0.118277D-01 -0.473409D-01 - 12 -0.252934D+00 0.650963D-02 -0.924065D-02 -0.177054D-01 -0.655096D-01 - 13 -0.192546D-01 0.495840D-02 0.752212D-02 0.104884D-02 -0.373103D-02 - 14 0.216072D-01 0.744461D-02 0.307165D-02 -0.202635D-02 -0.418660D-02 - 15 0.316120D-02 0.362326D-04 -0.901131D-03 0.141102D-02 0.155485D-03 - 16 0.197551D-01 -0.283315D-02 -0.342765D-02 0.149866D-02 0.392972D-02 - 17 -0.226355D-01 -0.359617D-02 -0.205930D-02 -0.106433D-02 0.800522D-02 - 18 0.140071D-03 -0.474604D-03 0.114989D-02 0.137250D-02 -0.634512D-03 - 19 -0.503233D-03 -0.934052D-01 0.155061D-01 -0.206470D-01 0.872078D-04 - 20 -0.833957D-03 0.568518D-02 -0.546320D-02 0.178251D-01 -0.344513D-03 - 21 0.329451D-02 0.258412D-01 0.146448D-01 -0.322960D-01 0.344854D-04 - 22 -0.595171D-02 -0.347336D-02 0.143937D-01 -0.205525D-01 -0.122597D-02 - 23 0.284770D-02 0.620195D-02 -0.214255D-01 -0.205311D-01 -0.375729D-03 - 24 -0.187434D-01 -0.114186D-01 0.243250D-01 -0.353599D-01 -0.364839D-02 - 25 -0.465740D-02 -0.192468D-01 0.106830D-01 0.207944D-01 -0.159133D-02 - 26 0.532934D-02 0.157394D-01 -0.391583D-02 0.144303D-01 -0.579518D-03 - 27 -0.197505D-01 -0.253243D-01 0.110762D-01 -0.374814D-01 0.786839D-03 - 28 0.425251D-03 -0.709107D-02 -0.768183D-02 -0.169523D-01 0.452126D-03 - 29 0.150230D-02 0.582069D-02 -0.944906D-01 0.268196D-01 -0.937116D-03 - 30 0.129923D-02 -0.200003D-01 -0.187764D-01 -0.296003D-01 0.498962D-03 - 11 12 13 14 15 - 11 0.867958D-01 - 12 0.937709D-01 0.269092D+00 - 13 -0.416207D-02 0.421008D-03 0.826725D-01 - 14 -0.276048D-02 0.251590D-03 -0.561458D-01 0.809199D-01 - 15 0.559097D-03 0.121372D-02 0.958903D-01 -0.881084D-01 0.255779D+00 - 16 0.800132D-02 -0.679735D-03 0.503611D-02 -0.452702D-02 -0.978667D-02 - 17 0.212982D-02 -0.310795D-04 -0.305760D-02 0.595497D-02 0.954564D-02 - 18 -0.879269D-04 0.158003D-02 0.775665D-02 -0.101130D-01 -0.152367D-01 - 19 -0.939811D-03 -0.661122D-04 0.720387D-03 0.881902D-03 -0.106454D-03 - 20 0.535347D-03 -0.357688D-03 -0.432244D-03 -0.103153D-02 0.309894D-03 - 21 -0.435133D-03 0.441755D-03 0.787644D-03 0.152813D-02 0.235050D-04 - 22 -0.694365D-03 -0.661563D-04 0.171781D-03 0.242134D-03 0.351039D-03 - 23 -0.136047D-02 0.212987D-02 0.210506D-04 0.746355D-04 0.172447D-04 - 24 -0.335240D-03 -0.156902D-02 0.340088D-03 0.224327D-03 0.124171D-03 - 25 -0.202534D-03 -0.210070D-02 0.789691D-04 -0.161500D-05 -0.536846D-04 - 26 -0.817047D-03 0.312881D-03 0.200313D-03 0.911088D-04 -0.362173D-03 - 27 0.356015D-02 -0.174871D-02 -0.270722D-03 -0.308684D-03 0.201354D-03 - 28 -0.356717D-03 0.390622D-03 -0.111073D-02 -0.309243D-03 -0.178339D-03 - 29 0.242016D-03 0.114738D-03 0.966515D-03 0.608196D-03 0.191572D-04 - 30 -0.417510D-04 0.372344D-03 -0.158903D-02 -0.624311D-03 0.218381D-03 - 16 17 18 19 20 - 16 0.631855D-01 - 17 -0.487343D-01 0.879941D-01 - 18 -0.710369D-01 0.995179D-01 0.262402D+00 - 19 -0.424102D-03 -0.100673D-02 0.161904D-04 0.126126D+00 - 20 0.438632D-03 0.671732D-03 -0.217056D-04 -0.628715D-02 0.476338D-01 - 21 -0.543550D-03 -0.131216D-03 0.826090D-04 -0.785925D-02 0.107045D-01 - 22 -0.535593D-03 0.244117D-03 0.326494D-03 -0.227254D-02 0.159119D-01 - 23 -0.683397D-03 -0.172396D-03 -0.373676D-03 0.438513D-01 -0.128432D-01 - 24 -0.720392D-03 0.545420D-04 0.434230D-03 0.277546D-01 -0.209101D-01 - 25 -0.190540D-03 -0.625743D-03 0.433977D-03 0.101217D-01 0.384090D-02 - 26 0.184577D-03 -0.447681D-03 -0.318978D-03 -0.713643D-02 -0.351453D-02 - 27 0.631797D-04 0.841937D-03 0.366342D-03 0.124949D-01 -0.610594D-02 - 28 0.608507D-03 0.365537D-03 -0.509900D-04 -0.318886D-01 -0.302004D-01 - 29 -0.110682D-02 -0.305461D-03 0.102760D-03 -0.433568D-01 -0.225197D-01 - 30 0.228689D-03 0.524478D-03 0.239292D-04 -0.117595D-01 -0.154358D-02 - 21 22 23 24 25 - 21 0.318419D-01 - 22 0.145014D-01 0.474557D-01 - 23 -0.454860D-01 0.991581D-02 0.386873D-01 - 24 -0.229693D-01 -0.174568D-02 0.209686D-01 0.569373D-01 - 25 -0.181439D-01 -0.349180D-01 -0.711390D-01 -0.132497D-01 0.378103D-01 - 26 -0.161401D-02 -0.299065D-01 -0.222438D-01 -0.184737D-02 0.950978D-02 - 27 0.626780D-02 0.979178D-02 0.217480D-01 0.158458D-01 -0.199142D-01 - 28 0.914757D-02 -0.294895D-02 0.725783D-02 0.489972D-02 -0.106163D-02 - 29 0.180428D-01 -0.630775D-02 0.105911D-01 -0.130023D-01 0.445947D-01 - 30 0.164543D-01 0.487997D-02 0.169478D-01 0.517918D-02 0.385348D-01 - 26 27 28 29 30 - 26 0.457160D-01 - 27 0.426964D-02 0.598553D-01 - 28 0.157906D-01 0.147005D-01 0.454733D-01 - 29 -0.132093D-01 -0.345984D-01 0.256988D-02 0.127436D+00 - 30 -0.219223D-01 -0.238046D-01 -0.111155D-01 0.184131D-02 0.327690D-01 - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Force constants in internal coordinates: - 1 2 3 4 5 - 1 0.615733D+00 - 2 0.571961D-02 0.339769D+00 - 3 0.733155D-02 0.194382D-02 0.334142D+00 - 4 0.162057D-01 -0.752131D-03 0.908671D-03 0.299734D+00 - 5 0.763391D-02 0.842529D-03 -0.319829D-03 0.452797D-02 0.331901D+00 - 6 0.742551D-03 0.114077D-03 -0.309863D-03 0.644705D-03 0.479209D-03 - 7 -0.529940D-03 -0.167212D-03 0.385041D-03 0.768741D-02 -0.779018D-03 - 8 -0.528071D-03 -0.168022D-03 0.385837D-03 0.766462D-02 -0.777407D-03 - 9 0.746438D-03 0.115552D-03 -0.310282D-03 0.647027D-03 0.479819D-03 - 10 0.115094D-01 0.542678D-02 -0.125477D-01 0.479458D-02 -0.308669D-02 - 11 0.970490D-02 -0.116007D-01 0.693981D-02 -0.436707D-02 0.413965D-02 - 12 -0.212143D-01 0.617388D-02 0.560788D-02 -0.427512D-03 -0.105295D-02 - 13 0.142196D-01 0.456910D-02 -0.419156D-02 0.173024D-01 -0.118887D-01 - 14 0.101820D-01 -0.305289D-02 0.487346D-02 -0.252404D-01 0.677133D-02 - 15 -0.244016D-01 -0.151620D-02 -0.681899D-03 0.793802D-02 0.511740D-02 - 16 0.476026D-02 0.709747D-03 -0.431364D-03 0.719233D-02 -0.103463D-02 - 17 -0.441860D-02 -0.562398D-03 0.977410D-03 0.111193D-01 0.184757D-02 - 18 -0.441601D-02 -0.562195D-03 0.977573D-03 0.111192D-01 0.185126D-02 - 19 0.476239D-02 0.709799D-03 -0.431087D-03 0.719514D-02 -0.103339D-02 - 20 -0.259650D-03 0.125764D-03 -0.261588D-03 -0.403549D-02 -0.851892D-04 - 21 -0.374132D-03 -0.150071D-03 -0.538849D-03 -0.182881D-01 -0.809094D-03 - 22 -0.157791D-02 -0.487783D-03 0.140982D-03 -0.521396D-02 0.237182D-03 - 23 0.158443D-02 0.526631D-04 -0.207891D-03 -0.703852D-02 -0.930407D-03 - 24 -0.374074D-03 -0.149958D-03 -0.538828D-03 -0.182905D-01 -0.806519D-03 - 25 -0.260538D-03 0.125502D-03 -0.260943D-03 -0.403071D-02 -0.857426D-04 - 26 -0.207264D-04 -0.390358D-05 -0.509168D-05 0.310604D-05 -0.141514D-05 - 27 -0.224494D-04 -0.449872D-05 -0.527377D-05 0.000000D+00 -0.225567D-05 - 28 0.908929D-05 0.336581D-05 0.308794D-05 0.152031D-05 0.000000D+00 - 29 0.736636D-05 0.277067D-05 0.290586D-05 0.000000D+00 0.000000D+00 - 30 0.478860D-03 -0.641274D-04 -0.447918D-04 -0.792863D-03 -0.161441D-03 - 31 0.559141D-03 0.153523D-03 -0.203502D-03 0.266206D-03 -0.885663D-04 - 32 -0.564852D-03 -0.153853D-03 0.202572D-03 -0.267287D-03 0.876073D-04 - 33 -0.482046D-03 0.638487D-04 0.443056D-04 0.794315D-03 0.160519D-03 - 34 0.483497D-03 -0.637196D-04 -0.440941D-04 -0.793694D-03 -0.160400D-03 - 35 0.563778D-03 0.153931D-03 -0.202804D-03 0.265375D-03 -0.875254D-04 - 36 -0.560215D-03 -0.153445D-03 0.203270D-03 -0.268118D-03 0.886482D-04 - 37 -0.477408D-03 0.642565D-04 0.450033D-04 0.793484D-03 0.161560D-03 - 6 7 8 9 10 - 6 0.125845D+00 - 7 0.583522D-01 0.687017D-01 - 8 -0.976828D-03 0.735093D-01 0.689559D-01 - 9 0.475523D-01 -0.925541D-03 0.583292D-01 0.125968D+00 - 10 0.324877D-03 -0.242083D-03 -0.242097D-03 0.323546D-03 0.788332D-01 - 11 -0.610783D-03 0.738695D-03 0.739806D-03 -0.609158D-03 -0.439296D-01 - 12 0.285852D-03 -0.496919D-03 -0.497400D-03 0.285667D-03 -0.349036D-01 - 13 -0.214646D-02 -0.184685D-02 -0.185117D-02 -0.214496D-02 0.103112D-01 - 14 0.164293D-02 0.359297D-03 0.360135D-03 0.164529D-02 -0.868144D-02 - 15 0.503507D-03 0.148763D-02 0.149097D-02 0.499691D-03 -0.162978D-02 - 16 0.982065D-02 -0.185029D-01 0.129819D-01 -0.172693D-01 0.103329D-02 - 17 -0.108782D-01 0.857218D-02 -0.133233D-01 0.136152D-01 -0.345049D-03 - 18 0.136248D-01 -0.133403D-01 0.856878D-02 -0.108749D-01 -0.348822D-03 - 19 -0.172862D-01 0.129701D-01 -0.184934D-01 0.981646D-02 0.102790D-02 - 20 0.993189D-02 0.172143D-01 -0.138012D-01 -0.975593D-02 -0.225013D-03 - 21 -0.234434D-01 0.326348D-01 -0.215788D-01 0.274429D-01 -0.684118D-03 - 22 0.139584D-01 -0.112934D-01 -0.112777D-01 0.139381D-01 -0.538431D-03 - 23 -0.111261D-01 0.132898D-01 0.132614D-01 -0.111263D-01 0.203345D-03 - 24 0.274516D-01 -0.215701D-01 0.326200D-01 -0.234291D-01 -0.682528D-03 - 25 -0.974793D-02 -0.138105D-01 0.172217D-01 0.993618D-02 -0.223841D-03 - 26 -0.814420D-03 -0.667481D-04 0.648394D-04 0.816021D-03 -0.232091D-04 - 27 -0.647084D-03 -0.576552D-03 0.575368D-03 0.649407D-03 -0.226620D-04 - 28 -0.889159D-03 -0.486385D-03 0.485273D-03 0.890754D-03 0.817960D-05 - 29 -0.721823D-03 -0.996189D-03 0.995802D-03 0.724140D-03 0.872670D-05 - 30 0.565099D-03 -0.136350D-01 -0.254128D-04 0.123367D-01 -0.174475D-05 - 31 0.116436D-01 0.132833D-02 -0.144151D-01 -0.269524D-03 0.128884D-05 - 32 0.267873D-03 0.144324D-01 -0.134120D-02 -0.116438D-01 0.000000D+00 - 33 -0.123387D-01 0.307884D-04 0.136268D-01 -0.556746D-03 0.170153D-05 - 34 0.403416D-03 -0.131421D-01 -0.519137D-03 0.124980D-01 -0.297012D-05 - 35 0.114819D-01 0.182118D-02 -0.149088D-01 -0.108307D-03 0.000000D+00 - 36 0.106189D-03 0.149253D-01 -0.183493D-02 -0.114826D-01 -0.122389D-05 - 37 -0.125004D-01 0.523637D-03 0.131331D-01 -0.395528D-03 0.000000D+00 - 11 12 13 14 15 - 11 0.794339D-01 - 12 -0.355043D-01 0.704079D-01 - 13 -0.885470D-02 -0.145651D-02 0.109033D+00 - 14 0.102490D-01 -0.156759D-02 -0.541612D-01 0.895904D-01 - 15 -0.139433D-02 0.302410D-02 -0.548713D-01 -0.354291D-01 0.903004D-01 - 16 -0.414605D-03 -0.617577D-03 0.709154D-02 -0.318974D-03 -0.677275D-02 - 17 0.621987D-04 0.283563D-03 -0.447616D-02 -0.255281D-02 0.702892D-02 - 18 0.647537D-04 0.283356D-03 -0.448563D-02 -0.255326D-02 0.703894D-02 - 19 -0.410836D-03 -0.618168D-03 0.707898D-02 -0.313090D-03 -0.676571D-02 - 20 -0.235922D-04 0.248240D-03 -0.169810D-02 0.940663D-03 0.757478D-03 - 21 0.349126D-03 0.334603D-03 -0.260524D-02 0.286213D-02 -0.256757D-03 - 22 0.368177D-03 0.170254D-03 -0.298304D-02 0.246852D-03 0.273618D-02 - 23 0.771892D-04 -0.280535D-03 0.328821D-02 0.103241D-02 -0.432062D-02 - 24 0.347925D-03 0.334993D-03 -0.260229D-02 0.285569D-02 -0.253538D-03 - 25 -0.244849D-04 0.248692D-03 -0.169921D-02 0.940564D-03 0.758599D-03 - 26 0.162635D-05 0.684157D-05 0.000000D+00 -0.447328D-05 0.560538D-05 - 27 0.262362D-05 0.690719D-05 0.195431D-05 0.000000D+00 -0.170288D-05 - 28 0.110187D-04 -0.620214D-05 0.333638D-05 -0.484558D-05 0.178303D-05 - 29 0.120159D-04 -0.613651D-05 0.584434D-05 0.000000D+00 -0.552523D-05 - 30 0.832321D-04 -0.807377D-04 0.375096D-03 0.408856D-04 -0.416363D-03 - 31 -0.630103D-04 0.626375D-04 -0.352635D-03 0.255645D-03 0.965830D-04 - 32 0.633429D-04 -0.624283D-04 0.360440D-03 -0.265349D-03 -0.954986D-04 - 33 -0.819691D-04 0.810178D-04 -0.372943D-03 -0.479516D-04 0.420513D-03 - 34 0.833617D-04 -0.811986D-04 0.371987D-03 0.484736D-04 -0.420078D-03 - 35 -0.628807D-04 0.621766D-04 -0.355744D-03 0.263233D-03 0.928685D-04 - 36 0.634725D-04 -0.628892D-04 0.357332D-03 -0.257761D-03 -0.992132D-04 - 37 -0.818395D-04 0.805569D-04 -0.376052D-03 -0.403636D-04 0.416799D-03 - 16 17 18 19 20 - 16 0.623808D-01 - 17 0.848529D-02 0.595476D-01 - 18 -0.518830D-01 0.816592D-02 0.595681D-01 - 19 0.664598D-02 -0.518685D-01 0.848968D-02 0.623733D-01 - 20 -0.184993D-01 -0.148742D-01 0.107171D-01 0.894925D-02 0.355458D-01 - 21 -0.104787D-01 -0.164814D-01 -0.770054D-02 -0.152643D-01 0.811191D-02 - 22 -0.162293D-01 0.908063D-02 0.907031D-02 -0.162432D-01 -0.124525D-01 - 23 0.106262D-01 -0.175855D-01 -0.175809D-01 0.106355D-01 -0.140735D-01 - 24 -0.152620D-01 -0.769462D-02 -0.164827D-01 -0.104853D-01 0.555927D-02 - 25 0.893751D-02 0.107296D-01 -0.148580D-01 -0.185033D-01 -0.136535D-02 - 26 -0.338186D-02 -0.175417D-02 0.175167D-02 0.338631D-02 0.767758D-03 - 27 -0.204301D-02 -0.141266D-02 0.140995D-02 0.204648D-02 0.442629D-03 - 28 -0.187337D-02 -0.781284D-03 0.780355D-03 0.187509D-02 0.269960D-03 - 29 -0.534514D-03 -0.439770D-03 0.438639D-03 0.535254D-03 -0.551690D-04 - 30 0.937259D-03 -0.180650D-02 -0.542624D-03 0.873410D-03 -0.145327D-01 - 31 0.384875D-02 0.122767D-02 -0.385249D-02 -0.147079D-02 0.139312D-01 - 32 0.146645D-02 0.384722D-02 -0.122889D-02 -0.384574D-02 -0.293738D-02 - 33 -0.874454D-03 0.548309D-03 0.180834D-02 -0.937698D-03 0.149854D-02 - 34 -0.356771D-03 -0.213753D-02 -0.213034D-03 0.216944D-02 -0.142183D-01 - 35 0.255472D-02 0.896631D-03 -0.352290D-02 -0.174760D-03 0.142456D-01 - 36 0.172420D-03 0.351618D-02 -0.899297D-03 -0.254972D-02 -0.262298D-02 - 37 -0.216848D-02 0.217275D-03 0.213793D-02 0.358328D-03 0.181294D-02 - 21 22 23 24 25 - 21 0.182002D-01 - 22 0.679708D-02 0.353903D-01 - 23 0.731355D-02 -0.176665D-02 0.369023D-01 - 24 0.317038D-01 0.679462D-02 0.731456D-02 0.182011D-01 - 25 0.556070D-02 -0.124472D-01 -0.140869D-01 0.810878D-02 0.355457D-01 - 26 0.160737D-02 -0.196820D-05 0.107081D-05 -0.160893D-02 -0.768330D-03 - 27 0.615970D-03 0.000000D+00 0.000000D+00 -0.616471D-03 -0.443213D-03 - 28 0.107693D-02 -0.163061D-05 0.000000D+00 -0.107743D-02 -0.269584D-03 - 29 0.855364D-04 0.000000D+00 0.000000D+00 -0.849719D-04 0.555329D-04 - 30 -0.812379D-03 0.144740D-01 0.201544D-02 0.931587D-03 -0.150180D-02 - 31 -0.184068D-05 -0.197314D-02 -0.146279D-01 -0.204260D-03 0.293710D-02 - 32 0.202687D-03 0.197730D-02 0.146291D-01 0.418906D-05 -0.139331D-01 - 33 -0.932433D-03 -0.144756D-01 -0.201620D-02 0.813957D-03 0.145363D-01 - 34 0.146511D-03 0.144727D-01 0.201599D-02 -0.277432D-04 -0.181613D-02 - 35 0.957049D-03 -0.197439D-02 -0.146274D-01 -0.116359D-02 0.262276D-02 - 36 0.116158D-02 0.197605D-02 0.146296D-01 -0.955141D-03 -0.142475D-01 - 37 0.264571D-04 -0.144768D-01 -0.201565D-02 -0.145373D-03 0.142219D-01 - 26 27 28 29 30 - 26 0.202782D-01 - 27 0.161063D-01 0.176379D-01 - 28 0.162810D-03 -0.181208D-02 0.178969D-01 - 29 -0.400903D-02 -0.280505D-03 0.159220D-01 0.196505D-01 - 30 -0.156630D-02 0.118409D-02 -0.543341D-03 0.220705D-02 0.131529D-01 - 31 -0.233692D-02 0.598210D-03 -0.108689D-02 0.184824D-02 -0.285913D-02 - 32 -0.233681D-02 0.598191D-03 -0.108674D-02 0.184827D-02 -0.140057D-02 - 33 -0.156642D-02 0.118347D-02 -0.542621D-03 0.220727D-02 -0.289510D-02 - 34 0.246751D-02 -0.296807D-03 0.136621D-02 -0.139811D-02 0.104936D-01 - 35 0.169689D-02 -0.882692D-03 0.822663D-03 -0.175692D-02 -0.551849D-02 - 36 0.169699D-02 -0.882711D-03 0.822810D-03 -0.175689D-02 -0.405993D-02 - 37 0.246738D-02 -0.297429D-03 0.136693D-02 -0.139789D-02 -0.555445D-02 - 31 32 33 34 35 - 31 0.139279D-01 - 32 -0.305179D-02 0.139278D-01 - 33 -0.140255D-02 -0.285969D-02 0.131551D-01 - 34 -0.569713D-02 -0.423849D-02 -0.555405D-02 0.131665D-01 - 35 0.110899D-01 -0.588970D-02 -0.406150D-02 -0.302424D-02 0.135842D-01 - 36 -0.588978D-02 0.110899D-01 -0.551864D-02 -0.156560D-02 -0.339545D-02 - 37 -0.424055D-02 -0.569760D-02 0.104961D-01 -0.288116D-02 -0.156725D-02 - 36 37 - 36 0.135842D-01 - 37 -0.302431D-02 0.131694D-01 - Leave Link 716 at Sat Jun 26 11:34:18 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Red2BG is reusing G-inverse. - Internal Forces: Max 0.005897090 RMS 0.001897372 - Search for a saddle point. - Step number 1 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Second derivative matrix not updated -- analytic derivatives used. - ITU= 0 - Eigenvalues --- -0.11792 0.00079 0.01329 0.01651 0.02171 - Eigenvalues --- 0.03147 0.03840 0.06926 0.07517 0.09588 - Eigenvalues --- 0.10282 0.10554 0.11163 0.12365 0.12805 - Eigenvalues --- 0.14361 0.14581 0.16792 0.22011 0.31109 - Eigenvalues --- 0.33345 0.33541 0.34102 0.62045 - Eigenvectors required to have negative eigenvalues: - R7 R8 A12 A15 R6 - 1 -0.44167 0.44108 0.38813 -0.38803 0.27740 - R9 A7 A10 A9 A8 - 1 -0.27695 -0.19589 0.19581 -0.19155 0.19152 - RFO step: Lambda0=1.748603862D-08 Lambda=-4.08018594D-04. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00606901 RMS(Int)= 0.00001686 - Iteration 2 RMS(Cart)= 0.00002148 RMS(Int)= 0.00000148 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000148 - ITry= 1 IFail=0 DXMaxC= 1.77D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.51588 -0.00395 0.00000 -0.00647 -0.00647 2.50941 - R2 2.06446 -0.00581 0.00000 -0.01657 -0.01657 2.04789 - R3 2.06949 -0.00590 0.00000 -0.01748 -0.01748 2.05201 - R4 2.85401 0.00093 0.00000 0.00393 0.00393 2.85794 - R5 2.07003 -0.00579 0.00000 -0.01754 -0.01754 2.05249 - R6 2.22794 -0.00207 0.00000 -0.01022 -0.01022 2.21772 - R7 2.29617 -0.00144 0.00000 -0.00560 -0.00560 2.29058 - R8 2.29575 -0.00146 0.00000 -0.00518 -0.00518 2.29057 - R9 2.22772 -0.00199 0.00000 -0.01001 -0.01001 2.21772 - A1 2.11992 0.00030 0.00000 0.00240 0.00240 2.12233 - A2 2.11739 0.00038 0.00000 0.00330 0.00330 2.12069 - A3 2.04587 -0.00068 0.00000 -0.00570 -0.00570 2.04017 - A4 2.17071 -0.00009 0.00000 -0.00226 -0.00226 2.16845 - A5 2.08811 0.00057 0.00000 0.00723 0.00723 2.09534 - A6 2.02436 -0.00048 0.00000 -0.00497 -0.00497 2.01939 - A7 1.83898 0.00027 0.00000 0.00180 0.00180 1.84078 - A8 1.89082 0.00025 0.00000 0.00295 0.00295 1.89378 - A9 1.89096 0.00026 0.00000 0.00279 0.00279 1.89375 - A10 1.83870 0.00025 0.00000 0.00208 0.00208 1.84077 - A11 1.48965 -0.00023 0.00000 -0.00232 -0.00232 1.48733 - A12 2.55300 -0.00053 0.00000 -0.00463 -0.00462 2.54838 - A13 1.51473 -0.00011 0.00000 0.00085 0.00084 1.51557 - A14 1.45356 -0.00004 0.00000 -0.00173 -0.00173 1.45183 - A15 2.55341 -0.00051 0.00000 -0.00505 -0.00505 2.54835 - A16 1.48946 -0.00020 0.00000 -0.00211 -0.00212 1.48734 - D1 -3.14080 -0.00003 0.00000 -0.00079 -0.00079 -3.14159 - D2 0.00097 -0.00003 0.00000 -0.00095 -0.00095 0.00002 - D3 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 - D4 -3.14152 0.00000 0.00000 -0.00006 -0.00006 -3.14158 - D5 -2.34917 0.00002 0.00000 0.00140 0.00140 -2.34777 - D6 -0.77586 -0.00007 0.00000 0.00029 0.00029 -0.77557 - D7 0.77500 0.00005 0.00000 0.00026 0.00026 0.77526 - D8 2.34805 -0.00001 0.00000 -0.00059 -0.00059 2.34746 - D9 0.79225 0.00002 0.00000 0.00156 0.00156 0.79382 - D10 2.36557 -0.00007 0.00000 0.00045 0.00045 2.36601 - D11 -2.36676 0.00005 0.00000 0.00041 0.00041 -2.36634 - D12 -0.79371 -0.00001 0.00000 -0.00043 -0.00043 -0.79414 - Item Value Threshold Converged? - Maximum Force 0.005897 0.000015 NO - RMS Force 0.001897 0.000010 NO - Maximum Displacement 0.017651 0.000060 NO - RMS Displacement 0.006070 0.000040 NO - Predicted change in Energy=-2.042928D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:34:18 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -1.513981 0.999315 -1.028768 - 2 6 0 -0.632062 0.007054 -1.060597 - 3 6 0 0.005011 -0.604989 0.166908 - 4 1 0 -0.324850 -0.417339 -2.012010 - 5 1 0 -1.944183 1.406008 -1.936472 - 6 1 0 -1.837627 1.441022 -0.091071 - 7 1 0 1.147731 -0.694274 -0.085039 - 8 1 0 0.342897 0.289689 0.911638 - 9 1 0 -0.856786 -0.779156 1.001293 - 10 1 0 -0.054891 -1.765769 0.004859 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.327922 0.000000 - 3 C 2.512125 1.512359 0.000000 - 4 H 2.094686 1.086128 2.211720 0.000000 - 5 H 1.083697 2.108528 3.502524 2.439782 0.000000 - 6 H 1.085876 2.109415 2.765507 3.071157 1.848806 - 7 H 3.292960 2.147380 1.173567 2.440985 4.171202 - 8 H 2.777903 2.218139 1.212122 3.081151 3.819507 - 9 H 2.777771 2.218112 1.212116 3.081212 3.819403 - 10 H 3.292874 2.147376 1.173566 2.441086 4.171134 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 3.670408 0.000000 - 8 H 2.661894 1.615335 0.000000 - 9 H 2.661672 2.281537 1.609256 0.000000 - 10 H 3.670266 1.613221 2.281532 1.615339 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 8.85D-04 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.331645 -0.218068 -0.000002 - 2 6 0 0.199482 0.475895 -0.000000 - 3 6 0 -1.179425 -0.145268 0.000003 - 4 1 0 0.227007 1.561675 -0.000012 - 5 1 0 2.298140 0.272122 0.000001 - 6 1 0 1.331650 -1.303944 -0.000004 - 7 1 0 -1.790521 0.449205 -0.806486 - 8 1 0 -1.193105 -1.051594 -0.804748 - 9 1 0 -1.192966 -1.051807 0.804508 - 10 1 0 -1.790412 0.448984 0.806735 - --------------------------------------------------------------------- - Rotational constants (GHZ): 38.7888521 8.7957480 7.7448739 - Leave Link 202 at Sat Jun 26 11:34:18 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 76.4493236421 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:34:18 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 1.76D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:34:18 2021, MaxMem= 3355443200 cpu: 1.9 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:34:18 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 1.000000 0.000046 0.000016 0.000363 Ang= 0.04 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 - Leave Link 401 at Sat Jun 26 11:34:18 2021, MaxMem= 3355443200 cpu: 0.4 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -118.372401551634 - DIIS: error= 6.17D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.372401551634 IErMin= 1 ErrMin= 6.17D-04 - ErrMax= 6.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-04 BMatP= 2.33D-04 - IDIUse=3 WtCom= 9.94D-01 WtEn= 6.17D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.441 Goal= None Shift= 0.000 - Gap= 0.528 Goal= None Shift= 0.000 - RMSDP=1.03D-04 MaxDP=3.21D-03 OVMax= 2.84D-03 - - Cycle 2 Pass 1 IDiag 1: - E= -118.372449002168 Delta-E= -0.000047450534 Rises=F Damp=F - DIIS: error= 4.36D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.372449002168 IErMin= 2 ErrMin= 4.36D-04 - ErrMax= 4.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-05 BMatP= 2.33D-04 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.36D-03 - Coeff-Com: 0.209D+00 0.791D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.208D+00 0.792D+00 - Gap= 0.147 Goal= None Shift= 0.000 - Gap= 0.232 Goal= None Shift= 0.000 - RMSDP=5.36D-05 MaxDP=1.62D-03 DE=-4.75D-05 OVMax= 1.86D-03 - - Cycle 3 Pass 1 IDiag 1: - E= -118.372454334187 Delta-E= -0.000005332019 Rises=F Damp=F - DIIS: error= 3.14D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.372454334187 IErMin= 3 ErrMin= 3.14D-04 - ErrMax= 3.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-05 BMatP= 3.86D-05 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.14D-03 - Coeff-Com: 0.134D-01 0.419D+00 0.568D+00 - Coeff-En: 0.000D+00 0.331D+00 0.669D+00 - Coeff: 0.134D-01 0.418D+00 0.568D+00 - Gap= 0.147 Goal= None Shift= 0.000 - Gap= 0.232 Goal= None Shift= 0.000 - RMSDP=1.96D-05 MaxDP=4.97D-04 DE=-5.33D-06 OVMax= 1.08D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -118.372459447695 Delta-E= -0.000005113508 Rises=F Damp=F - DIIS: error= 1.07D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.372459447695 IErMin= 4 ErrMin= 1.07D-04 - ErrMax= 1.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-06 BMatP= 2.05D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03 - Coeff-Com: -0.636D-03 0.184D+00 0.290D+00 0.527D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.635D-03 0.184D+00 0.289D+00 0.528D+00 - Gap= 0.147 Goal= None Shift= 0.000 - Gap= 0.232 Goal= None Shift= 0.000 - RMSDP=5.16D-06 MaxDP=1.09D-04 DE=-5.11D-06 OVMax= 4.31D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -118.372459683857 Delta-E= -0.000000236162 Rises=F Damp=F - DIIS: error= 4.25D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.372459683857 IErMin= 5 ErrMin= 4.25D-05 - ErrMax= 4.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-07 BMatP= 1.08D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.333D-02 0.303D-01 0.642D-01 0.326D+00 0.583D+00 - Coeff: -0.333D-02 0.303D-01 0.642D-01 0.326D+00 0.583D+00 - Gap= 0.147 Goal= None Shift= 0.000 - Gap= 0.232 Goal= None Shift= 0.000 - RMSDP=2.83D-06 MaxDP=1.11D-04 DE=-2.36D-07 OVMax= 1.42D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -118.372459747081 Delta-E= -0.000000063224 Rises=F Damp=F - DIIS: error= 5.17D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.372459747081 IErMin= 6 ErrMin= 5.17D-06 - ErrMax= 5.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-09 BMatP= 2.29D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.588D-03-0.156D-01-0.204D-01 0.448D-02 0.925D-01 0.940D+00 - Coeff: -0.588D-03-0.156D-01-0.204D-01 0.448D-02 0.925D-01 0.940D+00 - Gap= 0.147 Goal= None Shift= 0.000 - Gap= 0.232 Goal= None Shift= 0.000 - RMSDP=1.62D-06 MaxDP=5.17D-05 DE=-6.32D-08 OVMax= 7.57D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -118.372459750903 Delta-E= -0.000000003822 Rises=F Damp=F - DIIS: error= 3.42D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -118.372459750903 IErMin= 7 ErrMin= 3.42D-06 - ErrMax= 3.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-09 BMatP= 5.78D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.367D-03-0.855D-02-0.142D-01-0.495D-01-0.693D-01 0.263D+00 - Coeff-Com: 0.878D+00 - Coeff: 0.367D-03-0.855D-02-0.142D-01-0.495D-01-0.693D-01 0.263D+00 - Coeff: 0.878D+00 - Gap= 0.147 Goal= None Shift= 0.000 - Gap= 0.232 Goal= None Shift= 0.000 - RMSDP=5.57D-07 MaxDP=2.11D-05 DE=-3.82D-09 OVMax= 2.58D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -118.372459751740 Delta-E= -0.000000000837 Rises=F Damp=F - DIIS: error= 1.14D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -118.372459751740 IErMin= 8 ErrMin= 1.14D-06 - ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-10 BMatP= 1.25D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.241D-03-0.111D-02-0.263D-02-0.198D-01-0.417D-01-0.358D-01 - Coeff-Com: 0.353D+00 0.748D+00 - Coeff: 0.241D-03-0.111D-02-0.263D-02-0.198D-01-0.417D-01-0.358D-01 - Coeff: 0.353D+00 0.748D+00 - Gap= 0.147 Goal= None Shift= 0.000 - Gap= 0.232 Goal= None Shift= 0.000 - RMSDP=1.72D-07 MaxDP=5.29D-06 DE=-8.37D-10 OVMax= 9.65D-06 - - Cycle 9 Pass 1 IDiag 1: - E= -118.372459751902 Delta-E= -0.000000000162 Rises=F Damp=F - DIIS: error= 8.33D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -118.372459751902 IErMin= 9 ErrMin= 8.33D-07 - ErrMax= 8.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-11 BMatP= 2.88D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.239D-04 0.131D-02 0.176D-02 0.241D-02-0.203D-02-0.653D-01 - Coeff-Com: -0.317D-01 0.283D+00 0.811D+00 - Coeff: 0.239D-04 0.131D-02 0.176D-02 0.241D-02-0.203D-02-0.653D-01 - Coeff: -0.317D-01 0.283D+00 0.811D+00 - Gap= 0.147 Goal= None Shift= 0.000 - Gap= 0.232 Goal= None Shift= 0.000 - RMSDP=8.26D-08 MaxDP=1.85D-06 DE=-1.62D-10 OVMax= 7.00D-06 - - Cycle 10 Pass 1 IDiag 1: - E= -118.372459751954 Delta-E= -0.000000000052 Rises=F Damp=F - DIIS: error= 4.34D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -118.372459751954 IErMin=10 ErrMin= 4.34D-07 - ErrMax= 4.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.61D-12 BMatP= 5.58D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.674D-04 0.273D-04 0.271D-03 0.400D-02 0.112D-01 0.188D-01 - Coeff-Com: -0.815D-01-0.227D+00-0.144D+00 0.142D+01 - Coeff: -0.674D-04 0.273D-04 0.271D-03 0.400D-02 0.112D-01 0.188D-01 - Coeff: -0.815D-01-0.227D+00-0.144D+00 0.142D+01 - Gap= 0.147 Goal= None Shift= 0.000 - Gap= 0.232 Goal= None Shift= 0.000 - RMSDP=6.84D-08 MaxDP=1.73D-06 DE=-5.20D-11 OVMax= 6.87D-06 - - Cycle 11 Pass 1 IDiag 1: - E= -118.372459751978 Delta-E= -0.000000000023 Rises=F Damp=F - DIIS: error= 1.53D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -118.372459751978 IErMin=11 ErrMin= 1.53D-07 - ErrMax= 1.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-12 BMatP= 9.61D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.858D-05-0.254D-03-0.355D-03-0.975D-03-0.167D-02 0.935D-02 - Coeff-Com: 0.174D-01-0.108D-01-0.136D+00-0.263D+00 0.139D+01 - Coeff: 0.858D-05-0.254D-03-0.355D-03-0.975D-03-0.167D-02 0.935D-02 - Coeff: 0.174D-01-0.108D-01-0.136D+00-0.263D+00 0.139D+01 - Gap= 0.147 Goal= None Shift= 0.000 - Gap= 0.232 Goal= None Shift= 0.000 - RMSDP=3.16D-08 MaxDP=8.15D-07 DE=-2.34D-11 OVMax= 3.27D-06 - - Cycle 12 Pass 1 IDiag 1: - E= -118.372459751981 Delta-E= -0.000000000004 Rises=F Damp=F - DIIS: error= 2.43D-08 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -118.372459751981 IErMin=12 ErrMin= 2.43D-08 - ErrMax= 2.43D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-13 BMatP= 1.34D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.848D-05-0.516D-04-0.979D-04-0.591D-03-0.156D-02 0.175D-03 - Coeff-Com: 0.111D-01 0.217D-01-0.549D-02-0.211D+00 0.273D+00 0.913D+00 - Coeff: 0.848D-05-0.516D-04-0.979D-04-0.591D-03-0.156D-02 0.175D-03 - Coeff: 0.111D-01 0.217D-01-0.549D-02-0.211D+00 0.273D+00 0.913D+00 - Gap= 0.147 Goal= None Shift= 0.000 - Gap= 0.232 Goal= None Shift= 0.000 - RMSDP=6.13D-09 MaxDP=1.36D-07 DE=-3.64D-12 OVMax= 5.46D-07 - - SCF Done: E(UB3LYP) = -118.372459752 A.U. after 12 cycles - NFock= 12 Conv=0.61D-08 -V/T= 2.0050 - = 0.0000 = 0.0000 = 0.5000 = 0.7591 S= 0.5046 - = 0.00000000000 - KE= 1.177824791941D+02 PE=-4.262547139075D+02 EE= 1.136504513193D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7591, after 0.7501 - Leave Link 502 at Sat Jun 26 11:34:29 2021, MaxMem= 3355443200 cpu: 97.4 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:34:29 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:34:29 2021, MaxMem= 3355443200 cpu: 5.4 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:34:30 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:34:31 2021, MaxMem= 3355443200 cpu: 17.3 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-8.05502437D-02 1.00539780D-01 2.04750547D-05 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000074845 -0.000084919 -0.000014049 - 2 6 -0.000024770 0.000038637 0.000123736 - 3 6 -0.000020509 0.000021243 0.000000926 - 4 1 0.000043965 -0.000061154 -0.000131170 - 5 1 -0.000053358 0.000050384 -0.000116038 - 6 1 -0.000043599 0.000059875 0.000132455 - 7 1 0.000027722 -0.000000883 -0.000005483 - 8 1 0.000002638 0.000005189 0.000006259 - 9 1 -0.000004797 -0.000001604 0.000006280 - 10 1 -0.000002136 -0.000026766 -0.000002916 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000132455 RMS 0.000057075 - Leave Link 716 at Sat Jun 26 11:34:31 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000151608 RMS 0.000042744 - Search for a saddle point. - Step number 2 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 - ITU= 0 0 - Eigenvalues --- -0.11792 0.00079 0.01329 0.01651 0.02171 - Eigenvalues --- 0.03147 0.03840 0.06926 0.07512 0.09587 - Eigenvalues --- 0.10281 0.10549 0.11162 0.12365 0.12799 - Eigenvalues --- 0.14363 0.14581 0.16795 0.22020 0.31108 - Eigenvalues --- 0.33398 0.33743 0.34611 0.62070 - Eigenvectors required to have negative eigenvalues: - R7 R8 A12 A15 R6 - 1 -0.44168 0.44108 0.38812 -0.38806 0.27739 - R9 A7 A10 A8 A9 - 1 -0.27697 -0.19584 0.19579 0.19155 -0.19155 - RFO step: Lambda0=1.382539916D-12 Lambda=-1.98957665D-07. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00015775 RMS(Int)= 0.00000001 - Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 3.99D-04 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.50941 0.00003 0.00000 0.00004 0.00004 2.50945 - R2 2.04789 0.00014 0.00000 0.00039 0.00039 2.04828 - R3 2.05201 0.00015 0.00000 0.00044 0.00044 2.05245 - R4 2.85794 0.00001 0.00000 0.00001 0.00001 2.85796 - R5 2.05249 0.00015 0.00000 0.00044 0.00044 2.05293 - R6 2.21772 0.00003 0.00000 0.00020 0.00020 2.21792 - R7 2.29058 0.00001 0.00000 -0.00007 -0.00007 2.29051 - R8 2.29057 0.00001 0.00000 -0.00005 -0.00005 2.29052 - R9 2.21772 0.00003 0.00000 0.00020 0.00020 2.21792 - A1 2.12233 -0.00000 0.00000 0.00002 0.00002 2.12235 - A2 2.12069 -0.00000 0.00000 -0.00002 -0.00002 2.12067 - A3 2.04017 0.00000 0.00000 -0.00001 -0.00001 2.04016 - A4 2.16845 -0.00000 0.00000 0.00002 0.00002 2.16848 - A5 2.09534 0.00000 0.00000 -0.00000 -0.00000 2.09534 - A6 2.01939 -0.00000 0.00000 -0.00002 -0.00002 2.01937 - A7 1.84078 -0.00000 0.00000 -0.00001 -0.00001 1.84077 - A8 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 - A9 1.89375 0.00000 0.00000 0.00003 0.00003 1.89378 - A10 1.84077 -0.00000 0.00000 -0.00001 -0.00001 1.84076 - A11 1.48733 -0.00000 0.00000 0.00001 0.00001 1.48733 - A12 2.54838 -0.00000 0.00000 -0.00002 -0.00002 2.54836 - A13 1.51557 0.00000 0.00000 -0.00009 -0.00009 1.51548 - A14 1.45183 -0.00000 0.00000 0.00009 0.00009 1.45192 - A15 2.54835 -0.00000 0.00000 0.00001 0.00001 2.54836 - A16 1.48734 -0.00000 0.00000 -0.00001 -0.00001 1.48733 - D1 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14159 - D2 0.00002 -0.00000 0.00000 -0.00002 -0.00002 -0.00000 - D3 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 - D4 -3.14158 -0.00000 0.00000 -0.00002 -0.00002 3.14159 - D5 -2.34777 0.00000 0.00000 0.00011 0.00011 -2.34766 - D6 -0.77557 0.00000 0.00000 0.00011 0.00011 -0.77545 - D7 0.77526 0.00000 0.00000 0.00022 0.00022 0.77548 - D8 2.34746 -0.00000 0.00000 0.00022 0.00022 2.34768 - D9 0.79382 0.00000 0.00000 0.00012 0.00012 0.79394 - D10 2.36601 0.00000 0.00000 0.00012 0.00012 2.36614 - D11 -2.36634 0.00000 0.00000 0.00023 0.00023 -2.36611 - D12 -0.79414 -0.00000 0.00000 0.00023 0.00023 -0.79391 - Item Value Threshold Converged? - Maximum Force 0.000152 0.000015 NO - RMS Force 0.000043 0.000010 NO - Maximum Displacement 0.000399 0.000060 NO - RMS Displacement 0.000158 0.000040 NO - Predicted change in Energy=-9.947814D-08 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:34:31 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -1.513972 0.999364 -1.028780 - 2 6 0 -0.632092 0.007040 -1.060556 - 3 6 0 0.004992 -0.604974 0.166966 - 4 1 0 -0.324864 -0.417533 -2.012152 - 5 1 0 -1.944261 1.406112 -1.936663 - 6 1 0 -1.837638 1.441233 -0.090896 - 7 1 0 1.147819 -0.694221 -0.085002 - 8 1 0 0.342825 0.289695 0.911674 - 9 1 0 -0.856782 -0.779295 1.001302 - 10 1 0 -0.054767 -1.765859 0.004845 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.327941 0.000000 - 3 C 2.512162 1.512365 0.000000 - 4 H 2.094897 1.086363 2.211898 0.000000 - 5 H 1.083903 2.108733 3.502757 2.440047 0.000000 - 6 H 1.086110 2.109619 2.765635 3.071599 1.849178 - 7 H 3.293034 2.147453 1.173672 2.441159 4.171451 - 8 H 2.777892 2.218119 1.212086 3.081353 3.819709 - 9 H 2.777905 2.218123 1.212089 3.081349 3.819719 - 10 H 3.293041 2.147454 1.173674 2.441150 4.171456 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 3.670579 0.000000 - 8 H 2.661880 1.615385 0.000000 - 9 H 2.661901 2.281605 1.609295 0.000000 - 10 H 3.670591 1.613287 2.281605 1.615384 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.14D-04 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.331673 -0.218055 0.000000 - 2 6 0 0.199469 0.475878 -0.000000 - 3 6 0 -1.179436 -0.145306 -0.000001 - 4 1 0 0.226965 1.561893 0.000001 - 5 1 0 2.298346 0.272238 0.000001 - 6 1 0 1.331696 -1.304165 -0.000000 - 7 1 0 -1.790544 0.449139 -0.806653 - 8 1 0 -1.193065 -1.051689 -0.804636 - 9 1 0 -1.193079 -1.051671 0.804658 - 10 1 0 -1.790552 0.449158 0.806634 - --------------------------------------------------------------------- - Rotational constants (GHZ): 38.7847152 8.7952696 7.7443785 - Leave Link 202 at Sat Jun 26 11:34:31 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 76.4456104720 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:34:32 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 1.77D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:34:32 2021, MaxMem= 3355443200 cpu: 1.8 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:34:32 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 1.000000 0.000034 0.000006 -0.000003 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7591 S= 0.5046 - Leave Link 401 at Sat Jun 26 11:34:32 2021, MaxMem= 3355443200 cpu: 0.3 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -118.372459813563 - DIIS: error= 1.47D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.372459813563 IErMin= 1 ErrMin= 1.47D-05 - ErrMax= 1.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 1.23D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.442 Goal= None Shift= 0.000 - Gap= 0.528 Goal= None Shift= 0.000 - RMSDP=2.36D-06 MaxDP=6.52D-05 OVMax= 9.81D-05 - - Cycle 2 Pass 1 IDiag 1: - E= -118.372459844195 Delta-E= -0.000000030632 Rises=F Damp=F - DIIS: error= 9.16D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.372459844195 IErMin= 2 ErrMin= 9.16D-06 - ErrMax= 9.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-08 BMatP= 1.23D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.165D+00 0.835D+00 - Coeff: 0.165D+00 0.835D+00 - Gap= 0.147 Goal= None Shift= 0.000 - Gap= 0.232 Goal= None Shift= 0.000 - RMSDP=1.03D-06 MaxDP=2.70D-05 DE=-3.06D-08 OVMax= 4.45D-05 - - Cycle 3 Pass 1 IDiag 1: - E= -118.372459845921 Delta-E= -0.000000001726 Rises=F Damp=F - DIIS: error= 6.96D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.372459845921 IErMin= 3 ErrMin= 6.96D-06 - ErrMax= 6.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-08 BMatP= 1.50D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.116D-01 0.451D+00 0.538D+00 - Coeff: 0.116D-01 0.451D+00 0.538D+00 - Gap= 0.147 Goal= None Shift= 0.000 - Gap= 0.232 Goal= None Shift= 0.000 - RMSDP=4.84D-07 MaxDP=1.20D-05 DE=-1.73D-09 OVMax= 2.74D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.372459848539 Delta-E= -0.000000002619 Rises=F Damp=F - DIIS: error= 2.69D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.372459848539 IErMin= 4 ErrMin= 2.69D-06 - ErrMax= 2.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.38D-10 BMatP= 1.04D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.340D-02 0.183D+00 0.276D+00 0.544D+00 - Coeff: -0.340D-02 0.183D+00 0.276D+00 0.544D+00 - Gap= 0.147 Goal= None Shift= 0.000 - Gap= 0.232 Goal= None Shift= 0.000 - RMSDP=1.48D-07 MaxDP=3.51D-06 DE=-2.62D-09 OVMax= 1.04D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.372459848712 Delta-E= -0.000000000173 Rises=F Damp=F - DIIS: error= 9.84D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.372459848712 IErMin= 5 ErrMin= 9.84D-07 - ErrMax= 9.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-10 BMatP= 7.38D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.451D-02 0.787D-02 0.415D-01 0.321D+00 0.634D+00 - Coeff: -0.451D-02 0.787D-02 0.415D-01 0.321D+00 0.634D+00 - Gap= 0.147 Goal= None Shift= 0.000 - Gap= 0.232 Goal= None Shift= 0.000 - RMSDP=9.68D-08 MaxDP=3.39D-06 DE=-1.73D-10 OVMax= 3.45D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.372459848761 Delta-E= -0.000000000049 Rises=F Damp=F - DIIS: error= 1.81D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.372459848761 IErMin= 6 ErrMin= 1.81D-07 - ErrMax= 1.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-12 BMatP= 1.52D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.740D-04-0.308D-01-0.391D-01-0.440D-01 0.727D-01 0.104D+01 - Coeff: 0.740D-04-0.308D-01-0.391D-01-0.440D-01 0.727D-01 0.104D+01 - Gap= 0.147 Goal= None Shift= 0.000 - Gap= 0.232 Goal= None Shift= 0.000 - RMSDP=7.37D-08 MaxDP=2.23D-06 DE=-4.93D-11 OVMax= 3.28D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -118.372459848766 Delta-E= -0.000000000005 Rises=F Damp=F - DIIS: error= 1.06D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -118.372459848766 IErMin= 7 ErrMin= 1.06D-07 - ErrMax= 1.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.21D-13 BMatP= 6.41D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.630D-03-0.773D-02-0.127D-01-0.538D-01-0.720D-01 0.268D+00 - Coeff-Com: 0.877D+00 - Coeff: 0.630D-03-0.773D-02-0.127D-01-0.538D-01-0.720D-01 0.268D+00 - Coeff: 0.877D+00 - Gap= 0.147 Goal= None Shift= 0.000 - Gap= 0.232 Goal= None Shift= 0.000 - RMSDP=1.21D-08 MaxDP=3.04D-07 DE=-5.06D-12 OVMax= 6.40D-07 - - Cycle 8 Pass 1 IDiag 1: - E= -118.372459848767 Delta-E= -0.000000000001 Rises=F Damp=F - DIIS: error= 1.67D-08 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -118.372459848767 IErMin= 8 ErrMin= 1.67D-08 - ErrMax= 1.67D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-14 BMatP= 8.21D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.120D-03 0.945D-03 0.578D-03-0.526D-02-0.201D-01-0.274D-01 - Coeff-Com: 0.164D+00 0.887D+00 - Coeff: 0.120D-03 0.945D-03 0.578D-03-0.526D-02-0.201D-01-0.274D-01 - Coeff: 0.164D+00 0.887D+00 - Gap= 0.147 Goal= None Shift= 0.000 - Gap= 0.232 Goal= None Shift= 0.000 - RMSDP=2.69D-09 MaxDP=6.05D-08 DE=-5.12D-13 OVMax= 1.27D-07 - - SCF Done: E(UB3LYP) = -118.372459849 A.U. after 8 cycles - NFock= 8 Conv=0.27D-08 -V/T= 2.0050 - = 0.0000 = 0.0000 = 0.5000 = 0.7591 S= 0.5046 - = 0.00000000000 - KE= 1.177813342103D+02 PE=-4.262464631489D+02 EE= 1.136470586178D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7591, after 0.7501 - Leave Link 502 at Sat Jun 26 11:34:39 2021, MaxMem= 3355443200 cpu: 66.7 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:34:39 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:34:40 2021, MaxMem= 3355443200 cpu: 5.5 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:34:40 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:34:42 2021, MaxMem= 3355443200 cpu: 18.2 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-8.05083118D-02 1.00355300D-01-3.98395426D-06 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000003026 0.000003478 0.000001059 - 2 6 0.000001544 -0.000002066 -0.000003996 - 3 6 0.000000634 -0.000000885 -0.000000385 - 4 1 -0.000001318 0.000001827 0.000003762 - 5 1 0.000001272 -0.000001182 0.000002984 - 6 1 0.000001292 -0.000001759 -0.000003566 - 7 1 -0.000000398 -0.000000050 -0.000000125 - 8 1 0.000000161 0.000000290 0.000000204 - 9 1 -0.000000227 -0.000000087 0.000000224 - 10 1 0.000000067 0.000000433 -0.000000161 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000003996 RMS 0.000001785 - Leave Link 716 at Sat Jun 26 11:34:42 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000004353 RMS 0.000001162 - Search for a saddle point. - Step number 3 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 - ITU= 0 0 0 - Eigenvalues --- -0.11792 -0.00076 0.01329 0.01651 0.02140 - Eigenvalues --- 0.03147 0.03840 0.06926 0.07512 0.09587 - Eigenvalues --- 0.10283 0.10550 0.11163 0.12365 0.12801 - Eigenvalues --- 0.14369 0.14581 0.16799 0.22008 0.31108 - Eigenvalues --- 0.33406 0.33813 0.35307 0.62063 - Eigenvectors required to have negative eigenvalues: - R7 R8 A12 A15 R6 - 1 -0.44165 0.44110 0.38812 -0.38806 0.27735 - R9 A7 A10 A9 A8 - 1 -0.27701 -0.19583 0.19580 -0.19156 0.19155 - Eigenvalue 2 is -7.62D-04 should be greater than 0.000000 Eigenvector: - D11 D10 D7 D12 D6 - 1 0.38662 0.37173 0.36428 0.35031 0.34939 - D9 D8 D5 R7 A15 - 1 0.33460 0.32796 0.31226 -0.05752 0.04396 - RFO step: Lambda0=6.591949209D-15 Lambda=-7.62489402D-04. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.02212024 RMS(Int)= 0.00023203 - Iteration 2 RMS(Cart)= 0.00026836 RMS(Int)= 0.00000590 - Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000590 - ITry= 1 IFail=0 DXMaxC= 5.48D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.50945 0.00000 0.00000 -0.00010 -0.00010 2.50935 - R2 2.04828 -0.00000 0.00000 0.00021 0.00021 2.04849 - R3 2.05245 -0.00000 0.00000 0.00033 0.00033 2.05279 - R4 2.85796 0.00000 0.00000 -0.00013 -0.00013 2.85783 - R5 2.05293 -0.00000 0.00000 0.00036 0.00036 2.05329 - R6 2.21792 -0.00000 0.00000 0.00194 0.00194 2.21986 - R7 2.29051 0.00000 0.00000 0.00720 0.00720 2.29771 - R8 2.29052 0.00000 0.00000 -0.00502 -0.00502 2.28549 - R9 2.21792 -0.00000 0.00000 -0.00418 -0.00418 2.21374 - A1 2.12235 -0.00000 0.00000 -0.00001 -0.00001 2.12234 - A2 2.12067 0.00000 0.00000 0.00001 0.00001 2.12068 - A3 2.04016 -0.00000 0.00000 0.00000 0.00000 2.04016 - A4 2.16848 -0.00000 0.00000 0.00002 0.00002 2.16850 - A5 2.09534 -0.00000 0.00000 -0.00002 -0.00002 2.09532 - A6 2.01937 0.00000 0.00000 -0.00000 -0.00000 2.01937 - A7 1.84077 -0.00000 0.00000 -0.00061 -0.00063 1.84014 - A8 1.89378 -0.00000 0.00000 0.00425 0.00425 1.89803 - A9 1.89378 -0.00000 0.00000 -0.00477 -0.00478 1.88900 - A10 1.84076 -0.00000 0.00000 0.00133 0.00133 1.84210 - A11 1.48733 0.00000 0.00000 -0.00515 -0.00514 1.48220 - A12 2.54836 0.00000 0.00000 0.00519 0.00517 2.55353 - A13 1.51548 -0.00000 0.00000 0.00164 0.00165 1.51713 - A14 1.45192 0.00000 0.00000 -0.00153 -0.00152 1.45040 - A15 2.54836 0.00000 0.00000 -0.00549 -0.00550 2.54286 - A16 1.48733 0.00000 0.00000 0.00497 0.00498 1.49231 - D1 3.14159 0.00000 0.00000 0.00036 0.00036 -3.14123 - D2 -0.00000 0.00000 0.00000 0.00327 0.00327 0.00327 - D3 0.00000 -0.00000 0.00000 0.00064 0.00064 0.00064 - D4 3.14159 -0.00000 0.00000 0.00355 0.00355 -3.13804 - D5 -2.34766 -0.00000 0.00000 -0.03903 -0.03903 -2.38668 - D6 -0.77545 -0.00000 0.00000 -0.04367 -0.04367 -0.81912 - D7 0.77548 -0.00000 0.00000 -0.04554 -0.04554 0.72994 - D8 2.34768 0.00000 0.00000 -0.04100 -0.04100 2.30668 - D9 0.79394 -0.00000 0.00000 -0.04182 -0.04182 0.75212 - D10 2.36614 -0.00000 0.00000 -0.04646 -0.04646 2.31968 - D11 -2.36611 -0.00000 0.00000 -0.04833 -0.04833 -2.41444 - D12 -0.79391 0.00000 0.00000 -0.04379 -0.04379 -0.83771 - Item Value Threshold Converged? - Maximum Force 0.000004 0.000015 YES - RMS Force 0.000001 0.000010 YES - Maximum Displacement 0.054797 0.000060 NO - RMS Displacement 0.022121 0.000040 NO - Predicted change in Energy=-5.958680D-06 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:34:42 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -1.521473 0.992241 -1.028201 - 2 6 0 -0.626134 0.012152 -1.061157 - 3 6 0 0.005254 -0.605376 0.166463 - 4 1 0 -0.300540 -0.395603 -2.014218 - 5 1 0 -1.947233 1.403432 -1.936350 - 6 1 0 -1.861145 1.419496 -0.089001 - 7 1 0 1.145947 -0.716659 -0.091124 - 8 1 0 0.370547 0.285968 0.908399 - 9 1 0 -0.856290 -0.750298 1.002801 - 10 1 0 -0.077673 -1.763793 0.013128 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.327891 0.000000 - 3 C 2.512071 1.512297 0.000000 - 4 H 2.094999 1.086554 2.211986 0.000000 - 5 H 1.084014 2.108774 3.502762 2.440121 0.000000 - 6 H 1.086287 2.109729 2.765648 3.071894 1.849424 - 7 H 3.303572 2.147651 1.174698 2.427693 4.179404 - 8 H 2.798032 2.224297 1.215895 3.075156 3.835809 - 9 H 2.757513 2.212289 1.209430 3.088214 3.803593 - 10 H 3.280952 2.146830 1.171460 2.455961 4.162576 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 3.688599 0.000000 - 8 H 2.694465 1.614172 0.000000 - 9 H 2.628644 2.281831 1.608691 0.000000 - 10 H 3.650278 1.613878 2.281212 1.616437 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 2.84D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.331518 -0.218127 -0.000450 - 2 6 0 0.199477 0.475974 0.000026 - 3 6 0 -1.179484 -0.144917 0.002050 - 4 1 0 0.227183 1.562168 -0.003807 - 5 1 0 2.298368 0.272061 -0.001590 - 6 1 0 1.331367 -1.304414 0.000024 - 7 1 0 -1.803905 0.477993 -0.773834 - 8 1 0 -1.213906 -1.023110 -0.838183 - 9 1 0 -1.172266 -1.080074 0.768959 - 10 1 0 -1.775910 0.417798 0.838678 - --------------------------------------------------------------------- - Rotational constants (GHZ): 38.7784329 8.7964187 7.7449824 - Leave Link 202 at Sat Jun 26 11:34:42 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 76.4466578106 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:34:42 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 1.77D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:34:42 2021, MaxMem= 3355443200 cpu: 2.0 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:34:43 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.999963 -0.008434 -0.001469 0.000014 Ang= -0.98 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7591 S= 0.5046 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.398522128154 - Leave Link 401 at Sat Jun 26 11:34:43 2021, MaxMem= 3355443200 cpu: 3.9 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.372149071424 - DIIS: error= 1.32D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.372149071424 IErMin= 1 ErrMin= 1.32D-03 - ErrMax= 1.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-04 BMatP= 6.57D-04 - IDIUse=3 WtCom= 9.87D-01 WtEn= 1.32D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.442 Goal= None Shift= 0.000 - Gap= 0.528 Goal= None Shift= 0.000 - GapD= 0.442 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=2.46D-04 MaxDP=6.91D-03 OVMax= 6.91D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -118.372450755450 Delta-E= -0.000301684025 Rises=F Damp=F - DIIS: error= 2.29D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.372450755450 IErMin= 2 ErrMin= 2.29D-04 - ErrMax= 2.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-06 BMatP= 6.57D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.29D-03 - Coeff-Com: -0.714D-01 0.107D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.712D-01 0.107D+01 - Gap= 0.147 Goal= None Shift= 0.000 - Gap= 0.232 Goal= None Shift= 0.000 - RMSDP=5.59D-05 MaxDP=1.45D-03 DE=-3.02D-04 OVMax= 1.63D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -118.372456062632 Delta-E= -0.000005307183 Rises=F Damp=F - DIIS: error= 3.54D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.372456062632 IErMin= 3 ErrMin= 3.54D-05 - ErrMax= 3.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-07 BMatP= 6.23D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.513D-02 0.215D-01 0.984D+00 - Coeff: -0.513D-02 0.215D-01 0.984D+00 - Gap= 0.147 Goal= None Shift= 0.000 - Gap= 0.232 Goal= None Shift= 0.000 - RMSDP=9.46D-06 MaxDP=2.83D-04 DE=-5.31D-06 OVMax= 3.28D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 4 Pass 1 IDiag 1: - E= -118.372452894308 Delta-E= 0.000003168324 Rises=F Damp=F - DIIS: error= 3.23D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.372452894308 IErMin= 1 ErrMin= 3.23D-05 - ErrMax= 3.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-07 BMatP= 1.87D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.147 Goal= None Shift= 0.000 - Gap= 0.232 Goal= None Shift= 0.000 - RMSDP=9.46D-06 MaxDP=2.83D-04 DE= 3.17D-06 OVMax= 2.53D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -118.372452853064 Delta-E= 0.000000041245 Rises=F Damp=F - DIIS: error= 5.94D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -118.372452894308 IErMin= 1 ErrMin= 3.23D-05 - ErrMax= 5.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-07 BMatP= 1.87D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.605D+00 0.395D+00 - Coeff: 0.605D+00 0.395D+00 - Gap= 0.147 Goal= None Shift= 0.000 - Gap= 0.232 Goal= None Shift= 0.000 - RMSDP=2.76D-06 MaxDP=5.55D-05 DE= 4.12D-08 OVMax= 1.90D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -118.372452960272 Delta-E= -0.000000107208 Rises=F Damp=F - DIIS: error= 8.58D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.372452960272 IErMin= 3 ErrMin= 8.58D-06 - ErrMax= 8.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-08 BMatP= 1.87D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.180D+00 0.178D+00 0.642D+00 - Coeff: 0.180D+00 0.178D+00 0.642D+00 - Gap= 0.147 Goal= None Shift= 0.000 - Gap= 0.232 Goal= None Shift= 0.000 - RMSDP=7.47D-07 MaxDP=1.66D-05 DE=-1.07D-07 OVMax= 3.43D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -118.372452964549 Delta-E= -0.000000004277 Rises=F Damp=F - DIIS: error= 2.18D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.372452964549 IErMin= 4 ErrMin= 2.18D-06 - ErrMax= 2.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-09 BMatP= 1.35D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.148D+00-0.693D-01 0.244D+00 0.973D+00 - Coeff: -0.148D+00-0.693D-01 0.244D+00 0.973D+00 - Gap= 0.147 Goal= None Shift= 0.000 - Gap= 0.232 Goal= None Shift= 0.000 - RMSDP=8.99D-07 MaxDP=3.21D-05 DE=-4.28D-09 OVMax= 3.37D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -118.372452965731 Delta-E= -0.000000001182 Rises=F Damp=F - DIIS: error= 8.32D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.372452965731 IErMin= 5 ErrMin= 8.32D-07 - ErrMax= 8.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-10 BMatP= 2.50D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.972D-01-0.561D-01 0.559D-01 0.487D+00 0.610D+00 - Coeff: -0.972D-01-0.561D-01 0.559D-01 0.487D+00 0.610D+00 - Gap= 0.147 Goal= None Shift= 0.000 - Gap= 0.232 Goal= None Shift= 0.000 - RMSDP=2.62D-07 MaxDP=7.48D-06 DE=-1.18D-09 OVMax= 8.65D-06 - - Cycle 9 Pass 1 IDiag 1: - E= -118.372452965854 Delta-E= -0.000000000123 Rises=F Damp=F - DIIS: error= 1.27D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.372452965854 IErMin= 6 ErrMin= 1.27D-07 - ErrMax= 1.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.42D-12 BMatP= 4.03D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.124D-01-0.810D-02-0.105D-03 0.496D-01 0.138D+00 0.833D+00 - Coeff: -0.124D-01-0.810D-02-0.105D-03 0.496D-01 0.138D+00 0.833D+00 - Gap= 0.147 Goal= None Shift= 0.000 - Gap= 0.232 Goal= None Shift= 0.000 - RMSDP=2.75D-08 MaxDP=7.62D-07 DE=-1.23D-10 OVMax= 8.75D-07 - - Cycle 10 Pass 1 IDiag 1: - E= -118.372452965857 Delta-E= -0.000000000003 Rises=F Damp=F - DIIS: error= 5.92D-08 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -118.372452965857 IErMin= 7 ErrMin= 5.92D-08 - ErrMax= 5.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.62D-13 BMatP= 6.42D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.398D-02 0.196D-02-0.454D-02-0.234D-01-0.139D-02 0.292D+00 - Coeff-Com: 0.732D+00 - Coeff: 0.398D-02 0.196D-02-0.454D-02-0.234D-01-0.139D-02 0.292D+00 - Coeff: 0.732D+00 - Gap= 0.147 Goal= None Shift= 0.000 - Gap= 0.232 Goal= None Shift= 0.000 - RMSDP=1.05D-08 MaxDP=3.79D-07 DE=-2.73D-12 OVMax= 3.36D-07 - - Cycle 11 Pass 1 IDiag 1: - E= -118.372452965857 Delta-E= 0.000000000000 Rises=F Damp=F - DIIS: error= 2.31D-08 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 7 EnMin= -118.372452965857 IErMin= 8 ErrMin= 2.31D-08 - ErrMax= 2.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-13 BMatP= 9.62D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.320D-02 0.182D-02-0.202D-02-0.159D-01-0.167D-01 0.364D-01 - Coeff-Com: 0.330D+00 0.663D+00 - Coeff: 0.320D-02 0.182D-02-0.202D-02-0.159D-01-0.167D-01 0.364D-01 - Coeff: 0.330D+00 0.663D+00 - Gap= 0.147 Goal= None Shift= 0.000 - Gap= 0.232 Goal= None Shift= 0.000 - RMSDP=3.66D-09 MaxDP=1.21D-07 DE= 1.14D-13 OVMax= 1.17D-07 - - SCF Done: E(UB3LYP) = -118.372452966 A.U. after 11 cycles - NFock= 11 Conv=0.37D-08 -V/T= 2.0050 - = 0.0000 = 0.0000 = 0.5000 = 0.7591 S= 0.5046 - = 0.00000000000 - KE= 1.177812499524D+02 PE=-4.262484266687D+02 EE= 1.136480659398D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7591, after 0.7501 - Leave Link 502 at Sat Jun 26 11:34:51 2021, MaxMem= 3355443200 cpu: 73.3 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:34:51 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:34:52 2021, MaxMem= 3355443200 cpu: 5.6 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:34:52 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:34:54 2021, MaxMem= 3355443200 cpu: 17.9 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-8.05229778D-02 1.01274821D-01 1.06676362D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000057180 0.000163498 0.000023174 - 2 6 0.000073055 -0.000072039 -0.000116672 - 3 6 -0.000076589 0.000150142 0.000087299 - 4 1 -0.000101777 -0.000012129 0.000110276 - 5 1 0.000029635 -0.000025255 0.000066982 - 6 1 0.000036751 -0.000048847 -0.000106741 - 7 1 0.000040770 -0.000009595 -0.000002315 - 8 1 0.000004047 0.000012094 0.000005383 - 9 1 -0.000014386 -0.000059138 -0.000025595 - 10 1 0.000065675 -0.000098731 -0.000041791 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000163498 RMS 0.000072255 - Leave Link 716 at Sat Jun 26 11:34:54 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000123104 RMS 0.000043813 - Search for a saddle point. - Step number 4 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 4 - ITU= 0 0 0 0 - Eigenvalues --- -0.11791 0.00084 0.01329 0.01651 0.02146 - Eigenvalues --- 0.03147 0.03840 0.06926 0.07511 0.09587 - Eigenvalues --- 0.10283 0.10551 0.11163 0.12365 0.12801 - Eigenvalues --- 0.14368 0.14581 0.16799 0.22021 0.31107 - Eigenvalues --- 0.33406 0.33809 0.35179 0.62068 - Eigenvectors required to have negative eigenvalues: - R7 R8 A15 A12 R6 - 1 -0.44171 0.44117 -0.38831 0.38778 0.27737 - R9 A10 A7 A8 A9 - 1 -0.27690 0.19590 -0.19571 0.19177 -0.19118 - RFO step: Lambda0=3.791913609D-09 Lambda=-1.35383686D-05. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.02176482 RMS(Int)= 0.00022457 - Iteration 2 RMS(Cart)= 0.00025982 RMS(Int)= 0.00000575 - Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000575 - ITry= 1 IFail=0 DXMaxC= 5.39D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.50935 0.00006 0.00000 0.00010 0.00010 2.50945 - R2 2.04849 -0.00008 0.00000 -0.00022 -0.00022 2.04827 - R3 2.05279 -0.00012 0.00000 -0.00035 -0.00035 2.05244 - R4 2.85783 0.00003 0.00000 0.00013 0.00013 2.85796 - R5 2.05329 -0.00012 0.00000 -0.00037 -0.00037 2.05292 - R6 2.21986 0.00004 0.00000 -0.00189 -0.00189 2.21796 - R7 2.29771 0.00001 0.00000 -0.00709 -0.00709 2.29062 - R8 2.28549 -0.00000 0.00000 0.00493 0.00493 2.29042 - R9 2.21374 0.00010 0.00000 0.00413 0.00413 2.21787 - A1 2.12234 0.00000 0.00000 0.00001 0.00001 2.12235 - A2 2.12068 -0.00000 0.00000 -0.00001 -0.00001 2.12067 - A3 2.04016 -0.00000 0.00000 0.00000 0.00000 2.04016 - A4 2.16850 0.00002 0.00000 -0.00002 -0.00002 2.16848 - A5 2.09532 -0.00001 0.00000 0.00002 0.00002 2.09534 - A6 2.01937 -0.00001 0.00000 0.00000 0.00000 2.01937 - A7 1.84014 0.00000 0.00000 0.00062 0.00061 1.84075 - A8 1.89803 -0.00000 0.00000 -0.00417 -0.00417 1.89385 - A9 1.88900 0.00000 0.00000 0.00471 0.00470 1.89371 - A10 1.84210 0.00000 0.00000 -0.00131 -0.00131 1.84079 - A11 1.48220 -0.00000 0.00000 0.00504 0.00505 1.48725 - A12 2.55353 -0.00000 0.00000 -0.00506 -0.00508 2.54845 - A13 1.51713 -0.00004 0.00000 -0.00165 -0.00165 1.51548 - A14 1.45040 0.00004 0.00000 0.00149 0.00151 1.45191 - A15 2.54286 -0.00000 0.00000 0.00542 0.00541 2.54827 - A16 1.49231 0.00000 0.00000 -0.00491 -0.00489 1.48741 - D1 -3.14123 -0.00000 0.00000 -0.00036 -0.00036 -3.14159 - D2 0.00327 -0.00000 0.00000 -0.00322 -0.00322 0.00005 - D3 0.00064 0.00000 0.00000 -0.00063 -0.00063 0.00001 - D4 -3.13804 -0.00000 0.00000 -0.00349 -0.00349 -3.14154 - D5 -2.38668 0.00002 0.00000 0.03839 0.03839 -2.34829 - D6 -0.81912 0.00001 0.00000 0.04295 0.04295 -0.77617 - D7 0.72994 0.00006 0.00000 0.04482 0.04482 0.77476 - D8 2.30668 0.00006 0.00000 0.04036 0.04036 2.34704 - D9 0.75212 0.00002 0.00000 0.04113 0.04113 0.79325 - D10 2.31968 0.00002 0.00000 0.04569 0.04570 2.36538 - D11 -2.41444 0.00006 0.00000 0.04757 0.04756 -2.36688 - D12 -0.83771 0.00006 0.00000 0.04311 0.04310 -0.79460 - Item Value Threshold Converged? - Maximum Force 0.000123 0.000015 NO - RMS Force 0.000044 0.000010 NO - Maximum Displacement 0.053921 0.000060 NO - RMS Displacement 0.021764 0.000040 NO - Predicted change in Energy=-6.871274D-06 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:34:54 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -1.514097 0.999253 -1.028770 - 2 6 0 -0.631999 0.007123 -1.060565 - 3 6 0 0.004991 -0.604977 0.166964 - 4 1 0 -0.324473 -0.417179 -2.012177 - 5 1 0 -1.944306 1.406068 -1.936656 - 6 1 0 -1.838022 1.440887 -0.090872 - 7 1 0 1.147793 -0.694588 -0.085106 - 8 1 0 0.343282 0.289639 0.911621 - 9 1 0 -0.856783 -0.778831 1.001323 - 10 1 0 -0.055125 -1.765834 0.004978 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.327942 0.000000 - 3 C 2.512163 1.512365 0.000000 - 4 H 2.094892 1.086357 2.211893 0.000000 - 5 H 1.083898 2.108728 3.502753 2.440039 0.000000 - 6 H 1.086103 2.109614 2.765635 3.071587 1.849169 - 7 H 3.293214 2.147458 1.173697 2.440928 4.171579 - 8 H 2.778224 2.218221 1.212144 3.081248 3.819968 - 9 H 2.777575 2.218024 1.212038 3.081449 3.819451 - 10 H 3.292862 2.147450 1.173645 2.441380 4.171320 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 3.670882 0.000000 - 8 H 2.662414 1.615365 0.000000 - 9 H 2.661366 2.281611 1.609296 0.000000 - 10 H 3.670281 1.613287 2.281601 1.615405 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 2.79D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.331673 -0.218056 -0.000007 - 2 6 0 0.199469 0.475878 0.000001 - 3 6 0 -1.179437 -0.145305 0.000033 - 4 1 0 0.226966 1.561887 -0.000061 - 5 1 0 2.298341 0.272237 -0.000026 - 6 1 0 1.331697 -1.304159 0.000001 - 7 1 0 -1.790766 0.449622 -0.806132 - 8 1 0 -1.193405 -1.051232 -0.805195 - 9 1 0 -1.192739 -1.052132 0.804100 - 10 1 0 -1.790331 0.448671 0.807155 - --------------------------------------------------------------------- - Rotational constants (GHZ): 38.7847875 8.7952665 7.7443793 - Leave Link 202 at Sat Jun 26 11:34:54 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 76.4456517321 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:34:54 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 1.77D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:34:54 2021, MaxMem= 3355443200 cpu: 2.0 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:34:54 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 0.999965 0.008298 0.001446 -0.000014 Ang= 0.97 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7591 S= 0.5046 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.398595393905 - Leave Link 401 at Sat Jun 26 11:34:55 2021, MaxMem= 3355443200 cpu: 3.9 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.372165925075 - DIIS: error= 1.30D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.372165925075 IErMin= 1 ErrMin= 1.30D-03 - ErrMax= 1.30D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-04 BMatP= 6.36D-04 - IDIUse=3 WtCom= 9.87D-01 WtEn= 1.30D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.442 Goal= None Shift= 0.000 - Gap= 0.528 Goal= None Shift= 0.000 - GapD= 0.442 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=2.42D-04 MaxDP=6.82D-03 OVMax= 6.80D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -118.372457989573 Delta-E= -0.000292064498 Rises=F Damp=F - DIIS: error= 2.26D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.372457989573 IErMin= 2 ErrMin= 2.26D-04 - ErrMax= 2.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-06 BMatP= 6.36D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.26D-03 - Coeff-Com: -0.714D-01 0.107D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.713D-01 0.107D+01 - Gap= 0.147 Goal= None Shift= 0.000 - Gap= 0.232 Goal= None Shift= 0.000 - RMSDP=5.49D-05 MaxDP=1.41D-03 DE=-2.92D-04 OVMax= 1.60D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -118.372463133590 Delta-E= -0.000005144017 Rises=F Damp=F - DIIS: error= 4.69D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.372463133590 IErMin= 3 ErrMin= 4.69D-05 - ErrMax= 4.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-07 BMatP= 6.01D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.382D-02 0.172D-02 0.100D+01 - Coeff: -0.382D-02 0.172D-02 0.100D+01 - Gap= 0.147 Goal= None Shift= 0.000 - Gap= 0.232 Goal= None Shift= 0.000 - RMSDP=9.35D-06 MaxDP=2.86D-04 DE=-5.14D-06 OVMax= 3.26D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 4 Pass 1 IDiag 1: - E= -118.372459798201 Delta-E= 0.000003335389 Rises=F Damp=F - DIIS: error= 2.05D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.372459798201 IErMin= 1 ErrMin= 2.05D-05 - ErrMax= 2.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 1.08D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.147 Goal= None Shift= 0.000 - Gap= 0.232 Goal= None Shift= 0.000 - RMSDP=9.35D-06 MaxDP=2.86D-04 DE= 3.34D-06 OVMax= 2.25D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -118.372459798243 Delta-E= -0.000000000041 Rises=F Damp=F - DIIS: error= 3.59D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.372459798243 IErMin= 1 ErrMin= 2.05D-05 - ErrMax= 3.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-07 BMatP= 1.08D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.564D+00 0.436D+00 - Coeff: 0.564D+00 0.436D+00 - Gap= 0.147 Goal= None Shift= 0.000 - Gap= 0.232 Goal= None Shift= 0.000 - RMSDP=2.07D-06 MaxDP=4.12D-05 DE=-4.14D-11 OVMax= 1.27D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -118.372459842098 Delta-E= -0.000000043855 Rises=F Damp=F - DIIS: error= 9.56D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.372459842098 IErMin= 3 ErrMin= 9.56D-06 - ErrMax= 9.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-08 BMatP= 1.08D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.146D+00 0.220D+00 0.634D+00 - Coeff: 0.146D+00 0.220D+00 0.634D+00 - Gap= 0.147 Goal= None Shift= 0.000 - Gap= 0.232 Goal= None Shift= 0.000 - RMSDP=6.99D-07 MaxDP=2.06D-05 DE=-4.39D-08 OVMax= 3.64D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -118.372459846089 Delta-E= -0.000000003991 Rises=F Damp=F - DIIS: error= 2.79D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.372459846089 IErMin= 4 ErrMin= 2.79D-06 - ErrMax= 2.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-09 BMatP= 1.28D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.154D+00-0.687D-01 0.252D+00 0.971D+00 - Coeff: -0.154D+00-0.687D-01 0.252D+00 0.971D+00 - Gap= 0.147 Goal= None Shift= 0.000 - Gap= 0.232 Goal= None Shift= 0.000 - RMSDP=9.02D-07 MaxDP=3.27D-05 DE=-3.99D-09 OVMax= 3.33D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -118.372459847091 Delta-E= -0.000000001002 Rises=F Damp=F - DIIS: error= 9.20D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.372459847091 IErMin= 5 ErrMin= 9.20D-07 - ErrMax= 9.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-10 BMatP= 2.15D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.960D-01-0.571D-01 0.749D-01 0.511D+00 0.568D+00 - Coeff: -0.960D-01-0.571D-01 0.749D-01 0.511D+00 0.568D+00 - Gap= 0.147 Goal= None Shift= 0.000 - Gap= 0.232 Goal= None Shift= 0.000 - RMSDP=1.92D-07 MaxDP=5.71D-06 DE=-1.00D-09 OVMax= 6.29D-06 - - Cycle 9 Pass 1 IDiag 1: - E= -118.372459847186 Delta-E= -0.000000000095 Rises=F Damp=F - DIIS: error= 1.06D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.372459847186 IErMin= 6 ErrMin= 1.06D-07 - ErrMax= 1.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-12 BMatP= 3.51D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.118D-01-0.858D-02 0.709D-04 0.557D-01 0.133D+00 0.831D+00 - Coeff: -0.118D-01-0.858D-02 0.709D-04 0.557D-01 0.133D+00 0.831D+00 - Gap= 0.147 Goal= None Shift= 0.000 - Gap= 0.232 Goal= None Shift= 0.000 - RMSDP=2.63D-08 MaxDP=7.05D-07 DE=-9.53D-11 OVMax= 7.69D-07 - - Cycle 10 Pass 1 IDiag 1: - E= -118.372459847189 Delta-E= -0.000000000003 Rises=F Damp=F - DIIS: error= 2.88D-08 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -118.372459847189 IErMin= 7 ErrMin= 2.88D-08 - ErrMax= 2.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-13 BMatP= 5.42D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.446D-02 0.234D-02-0.524D-02-0.235D-01-0.142D-01 0.173D+00 - Coeff-Com: 0.863D+00 - Coeff: 0.446D-02 0.234D-02-0.524D-02-0.235D-01-0.142D-01 0.173D+00 - Coeff: 0.863D+00 - Gap= 0.147 Goal= None Shift= 0.000 - Gap= 0.232 Goal= None Shift= 0.000 - RMSDP=8.87D-09 MaxDP=2.78D-07 DE=-2.50D-12 OVMax= 2.57D-07 - - SCF Done: E(UB3LYP) = -118.372459847 A.U. after 10 cycles - NFock= 10 Conv=0.89D-08 -V/T= 2.0050 - = 0.0000 = 0.0000 = 0.5000 = 0.7591 S= 0.5046 - = 0.00000000000 - KE= 1.177813533526D+02 PE=-4.262465615887D+02 EE= 1.136470966568D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7591, after 0.7501 - Leave Link 502 at Sat Jun 26 11:35:02 2021, MaxMem= 3355443200 cpu: 64.0 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:35:02 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:35:03 2021, MaxMem= 3355443200 cpu: 5.3 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:35:03 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:35:04 2021, MaxMem= 3355443200 cpu: 17.5 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-8.05089743D-02 1.00361867D-01 1.69794037D-04 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000000941 0.000000573 0.000000062 - 2 6 0.000000066 0.000000062 -0.000000060 - 3 6 0.000000609 0.000000121 0.000000067 - 4 1 -0.000001035 -0.000000863 0.000000000 - 5 1 -0.000000075 0.000000139 0.000000151 - 6 1 -0.000000021 -0.000000006 0.000000280 - 7 1 -0.000000225 0.000000485 0.000000017 - 8 1 -0.000000567 -0.000000240 0.000000036 - 9 1 -0.000000088 -0.000000656 -0.000000117 - 10 1 0.000000396 0.000000386 -0.000000438 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000001035 RMS 0.000000415 - Leave Link 716 at Sat Jun 26 11:35:05 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000000642 RMS 0.000000302 - Search for a saddle point. - Step number 5 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 4 5 - ITU= 0 0 0 0 0 - Eigenvalues --- -0.11791 0.00084 0.01329 0.01651 0.02139 - Eigenvalues --- 0.03147 0.03840 0.06926 0.07519 0.09589 - Eigenvalues --- 0.10285 0.10559 0.11166 0.12365 0.12814 - Eigenvalues --- 0.14365 0.14581 0.16800 0.22053 0.31108 - Eigenvalues --- 0.33403 0.33783 0.34880 0.62076 - Eigenvectors required to have negative eigenvalues: - R7 R8 A12 A15 R6 - 1 -0.44171 0.44117 0.38810 -0.38797 0.27740 - R9 A7 A10 A9 A8 - 1 -0.27688 -0.19585 0.19577 -0.19153 0.19149 - RFO step: Lambda0=1.982719544D-13 Lambda= 0.00000000D+00. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00035202 RMS(Int)= 0.00000006 - Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 8.61D-04 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.50945 -0.00000 0.00000 -0.00000 -0.00000 2.50945 - R2 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 - R3 2.05244 0.00000 0.00000 0.00000 0.00000 2.05244 - R4 2.85796 -0.00000 0.00000 -0.00000 -0.00000 2.85796 - R5 2.05292 0.00000 0.00000 0.00000 0.00000 2.05292 - R6 2.21796 -0.00000 0.00000 -0.00006 -0.00006 2.21791 - R7 2.29062 -0.00000 0.00000 -0.00010 -0.00010 2.29052 - R8 2.29042 0.00000 0.00000 0.00011 0.00011 2.29052 - R9 2.21787 -0.00000 0.00000 0.00004 0.00004 2.21791 - A1 2.12235 0.00000 0.00000 0.00000 0.00000 2.12235 - A2 2.12067 -0.00000 0.00000 -0.00000 -0.00000 2.12067 - A3 2.04016 0.00000 0.00000 -0.00000 -0.00000 2.04016 - A4 2.16848 -0.00000 0.00000 -0.00000 -0.00000 2.16847 - A5 2.09534 0.00000 0.00000 0.00000 0.00000 2.09534 - A6 2.01937 0.00000 0.00000 0.00000 0.00000 2.01937 - A7 1.84075 -0.00000 0.00000 0.00002 0.00002 1.84077 - A8 1.89385 0.00000 0.00000 -0.00007 -0.00007 1.89378 - A9 1.89371 0.00000 0.00000 0.00008 0.00008 1.89378 - A10 1.84079 -0.00000 0.00000 -0.00002 -0.00002 1.84076 - A11 1.48725 0.00000 0.00000 0.00009 0.00009 1.48733 - A12 2.54845 0.00000 0.00000 -0.00009 -0.00009 2.54836 - A13 1.51548 0.00000 0.00000 0.00001 0.00001 1.51549 - A14 1.45191 -0.00000 0.00000 -0.00000 -0.00000 1.45191 - A15 2.54827 0.00000 0.00000 0.00009 0.00009 2.54836 - A16 1.48741 -0.00000 0.00000 -0.00008 -0.00008 1.48733 - D1 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 - D2 0.00005 -0.00000 0.00000 -0.00005 -0.00005 -0.00000 - D3 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 - D4 -3.14154 -0.00000 0.00000 -0.00006 -0.00006 3.14159 - D5 -2.34829 0.00000 0.00000 0.00064 0.00064 -2.34766 - D6 -0.77617 0.00000 0.00000 0.00071 0.00071 -0.77546 - D7 0.77476 0.00000 0.00000 0.00071 0.00071 0.77547 - D8 2.34704 0.00000 0.00000 0.00063 0.00063 2.34767 - D9 0.79325 0.00000 0.00000 0.00068 0.00068 0.79393 - D10 2.36538 0.00000 0.00000 0.00076 0.00076 2.36613 - D11 -2.36688 0.00000 0.00000 0.00075 0.00075 -2.36612 - D12 -0.79460 0.00000 0.00000 0.00068 0.00068 -0.79393 - Item Value Threshold Converged? - Maximum Force 0.000001 0.000015 YES - RMS Force 0.000000 0.000010 YES - Maximum Displacement 0.000861 0.000060 NO - RMS Displacement 0.000352 0.000040 NO - Predicted change in Energy=-1.665345D-09 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:35:05 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -1.513972 0.999361 -1.028779 - 2 6 0 -0.632090 0.007039 -1.060559 - 3 6 0 0.004993 -0.604975 0.166963 - 4 1 0 -0.324860 -0.417528 -2.012150 - 5 1 0 -1.944260 1.406110 -1.936657 - 6 1 0 -1.837638 1.441222 -0.090898 - 7 1 0 1.147816 -0.694223 -0.085004 - 8 1 0 0.342829 0.289697 0.911674 - 9 1 0 -0.856783 -0.779287 1.001305 - 10 1 0 -0.054775 -1.765855 0.004845 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.327942 0.000000 - 3 C 2.512161 1.512365 0.000000 - 4 H 2.094894 1.086357 2.211893 0.000000 - 5 H 1.083898 2.108729 3.502752 2.440043 0.000000 - 6 H 1.086104 2.109614 2.765630 3.071588 1.849169 - 7 H 3.293031 2.147450 1.173667 2.441152 4.171444 - 8 H 2.777894 2.218122 1.212092 3.081350 3.819705 - 9 H 2.777900 2.218126 1.212094 3.081351 3.819711 - 10 H 3.293032 2.147449 1.173668 2.441148 4.171445 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 3.670571 0.000000 - 8 H 2.661878 1.615385 0.000000 - 9 H 2.661888 2.281605 1.609295 0.000000 - 10 H 3.670574 1.613287 2.281605 1.615384 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 4.51D-04 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.331671 -0.218057 0.000000 - 2 6 0 0.199469 0.475880 -0.000000 - 3 6 0 -1.179436 -0.145304 -0.000000 - 4 1 0 0.226966 1.561889 0.000000 - 5 1 0 2.298341 0.272233 0.000000 - 6 1 0 1.331691 -1.304160 -0.000000 - 7 1 0 -1.790543 0.449142 -0.806646 - 8 1 0 -1.193067 -1.051687 -0.804643 - 9 1 0 -1.193073 -1.051682 0.804651 - 10 1 0 -1.790544 0.449149 0.806640 - --------------------------------------------------------------------- - Rotational constants (GHZ): 38.7847031 8.7952874 7.7443916 - Leave Link 202 at Sat Jun 26 11:35:05 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 76.4456866921 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:35:05 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 1.77D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:35:05 2021, MaxMem= 3355443200 cpu: 1.9 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:35:05 2021, MaxMem= 3355443200 cpu: 0.2 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 1.000000 0.000134 0.000023 0.000000 Ang= 0.02 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7591 S= 0.5046 - Leave Link 401 at Sat Jun 26 11:35:05 2021, MaxMem= 3355443200 cpu: 0.3 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -118.372459770960 - DIIS: error= 2.10D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.372459770960 IErMin= 1 ErrMin= 2.10D-05 - ErrMax= 2.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-07 BMatP= 1.66D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.442 Goal= None Shift= 0.000 - Gap= 0.528 Goal= None Shift= 0.000 - RMSDP=3.94D-06 MaxDP=1.10D-04 OVMax= 1.11D-04 - - Cycle 2 Pass 1 IDiag 1: - E= -118.372459847424 Delta-E= -0.000000076464 Rises=F Damp=F - DIIS: error= 3.65D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.372459847424 IErMin= 2 ErrMin= 3.65D-06 - ErrMax= 3.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-09 BMatP= 1.66D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.714D-01 0.107D+01 - Coeff: -0.714D-01 0.107D+01 - Gap= 0.147 Goal= None Shift= 0.000 - Gap= 0.232 Goal= None Shift= 0.000 - RMSDP=8.99D-07 MaxDP=2.31D-05 DE=-7.65D-08 OVMax= 2.63D-05 - - Cycle 3 Pass 1 IDiag 1: - E= -118.372459848780 Delta-E= -0.000000001356 Rises=F Damp=F - DIIS: error= 7.90D-07 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.372459848780 IErMin= 3 ErrMin= 7.90D-07 - ErrMax= 7.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.44D-11 BMatP= 1.58D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.386D-02 0.179D-02 0.100D+01 - Coeff: -0.386D-02 0.179D-02 0.100D+01 - Gap= 0.147 Goal= None Shift= 0.000 - Gap= 0.232 Goal= None Shift= 0.000 - RMSDP=1.53D-07 MaxDP=4.96D-06 DE=-1.36D-09 OVMax= 5.46D-06 - - Cycle 4 Pass 1 IDiag 1: - E= -118.372459848828 Delta-E= -0.000000000048 Rises=F Damp=F - DIIS: error= 3.46D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.372459848828 IErMin= 4 ErrMin= 3.46D-07 - ErrMax= 3.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-11 BMatP= 6.44D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.427D-02-0.827D-01 0.355D+00 0.723D+00 - Coeff: 0.427D-02-0.827D-01 0.355D+00 0.723D+00 - Gap= 0.147 Goal= None Shift= 0.000 - Gap= 0.232 Goal= None Shift= 0.000 - RMSDP=8.87D-08 MaxDP=3.00D-06 DE=-4.78D-11 OVMax= 2.87D-06 - - Cycle 5 Pass 1 IDiag 1: - E= -118.372459848837 Delta-E= -0.000000000009 Rises=F Damp=F - DIIS: error= 2.72D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.372459848837 IErMin= 5 ErrMin= 2.72D-07 - ErrMax= 2.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-11 BMatP= 2.79D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.300D-02-0.466D-01 0.364D-01 0.402D+00 0.605D+00 - Coeff: 0.300D-02-0.466D-01 0.364D-01 0.402D+00 0.605D+00 - Gap= 0.147 Goal= None Shift= 0.000 - Gap= 0.232 Goal= None Shift= 0.000 - RMSDP=2.92D-08 MaxDP=1.05D-06 DE=-9.32D-12 OVMax= 1.17D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.372459848840 Delta-E= -0.000000000003 Rises=F Damp=F - DIIS: error= 1.25D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.372459848840 IErMin= 6 ErrMin= 1.25D-07 - ErrMax= 1.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-12 BMatP= 1.01D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.389D-03-0.137D-02-0.797D-01 0.178D-01 0.352D+00 0.711D+00 - Coeff: 0.389D-03-0.137D-02-0.797D-01 0.178D-01 0.352D+00 0.711D+00 - Gap= 0.147 Goal= None Shift= 0.000 - Gap= 0.232 Goal= None Shift= 0.000 - RMSDP=1.15D-08 MaxDP=3.31D-07 DE=-2.93D-12 OVMax= 4.75D-07 - - Cycle 7 Pass 1 IDiag 1: - E= -118.372459848840 Delta-E= 0.000000000000 Rises=F Damp=F - DIIS: error= 1.96D-08 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 6 EnMin= -118.372459848840 IErMin= 7 ErrMin= 1.96D-08 - ErrMax= 1.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-13 BMatP= 2.24D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.250D-03 0.593D-02-0.329D-01-0.523D-01 0.516D-01 0.281D+00 - Coeff-Com: 0.747D+00 - Coeff: -0.250D-03 0.593D-02-0.329D-01-0.523D-01 0.516D-01 0.281D+00 - Coeff: 0.747D+00 - Gap= 0.147 Goal= None Shift= 0.000 - Gap= 0.232 Goal= None Shift= 0.000 - RMSDP=3.62D-09 MaxDP=1.27D-07 DE= 2.84D-13 OVMax= 1.08D-07 - - SCF Done: E(UB3LYP) = -118.372459849 A.U. after 7 cycles - NFock= 7 Conv=0.36D-08 -V/T= 2.0050 - = 0.0000 = 0.0000 = 0.5000 = 0.7591 S= 0.5046 - = 0.00000000000 - KE= 1.177813582858D+02 PE=-4.262466350142D+02 EE= 1.136471301874D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7591, after 0.7501 - Leave Link 502 at Sat Jun 26 11:35:11 2021, MaxMem= 3355443200 cpu: 56.9 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:35:11 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:35:12 2021, MaxMem= 3355443200 cpu: 6.2 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:35:12 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:35:14 2021, MaxMem= 3355443200 cpu: 19.4 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-8.05138042D-02 1.00368139D-01-1.85355671D-06 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000000189 0.000000211 0.000000083 - 2 6 -0.000000066 0.000000104 0.000000075 - 3 6 -0.000000300 0.000000202 -0.000000119 - 4 1 -0.000000142 0.000000153 -0.000000013 - 5 1 -0.000000050 0.000000068 0.000000180 - 6 1 0.000000045 -0.000000043 0.000000034 - 7 1 0.000000333 -0.000000120 -0.000000078 - 8 1 0.000000149 0.000000018 0.000000041 - 9 1 0.000000151 -0.000000093 -0.000000104 - 10 1 0.000000070 -0.000000499 -0.000000099 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000000499 RMS 0.000000164 - Leave Link 716 at Sat Jun 26 11:35:14 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000000459 RMS 0.000000130 - Search for a saddle point. - Step number 6 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 4 5 - 6 - ITU= 0 0 0 0 0 0 - Eigenvalues --- -0.11793 0.00085 0.01330 0.01651 0.02191 - Eigenvalues --- 0.03147 0.03840 0.06926 0.07521 0.09589 - Eigenvalues --- 0.10290 0.10567 0.11170 0.12365 0.12830 - Eigenvalues --- 0.14394 0.14581 0.16800 0.22050 0.31109 - Eigenvalues --- 0.33408 0.33829 0.35219 0.62084 - Eigenvectors required to have negative eigenvalues: - R7 R8 A12 A15 R6 - 1 -0.44194 0.44084 0.38816 -0.38802 0.27757 - R9 A7 A10 A9 A8 - 1 -0.27669 -0.19585 0.19578 -0.19157 0.19153 - RFO step: Lambda0=2.200253868D-13 Lambda= 0.00000000D+00. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000000 - Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 8.91D-06 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.50945 0.00000 0.00000 0.00000 0.00000 2.50945 - R2 2.04827 -0.00000 0.00000 -0.00000 -0.00000 2.04827 - R3 2.05244 -0.00000 0.00000 -0.00000 -0.00000 2.05244 - R4 2.85796 0.00000 0.00000 0.00000 0.00000 2.85796 - R5 2.05292 -0.00000 0.00000 -0.00000 -0.00000 2.05292 - R6 2.21791 0.00000 0.00000 0.00000 0.00000 2.21791 - R7 2.29052 0.00000 0.00000 -0.00000 -0.00000 2.29052 - R8 2.29052 -0.00000 0.00000 -0.00000 -0.00000 2.29052 - R9 2.21791 0.00000 0.00000 0.00000 0.00000 2.21791 - A1 2.12235 -0.00000 0.00000 -0.00000 -0.00000 2.12235 - A2 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 - A3 2.04016 -0.00000 0.00000 0.00000 0.00000 2.04016 - A4 2.16847 0.00000 0.00000 0.00000 0.00000 2.16848 - A5 2.09534 -0.00000 0.00000 -0.00000 -0.00000 2.09534 - A6 2.01937 -0.00000 0.00000 -0.00000 -0.00000 2.01937 - A7 1.84077 0.00000 0.00000 -0.00000 -0.00000 1.84077 - A8 1.89378 -0.00000 0.00000 0.00000 0.00000 1.89378 - A9 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 - A10 1.84076 0.00000 0.00000 0.00000 0.00000 1.84077 - A11 1.48733 -0.00000 0.00000 -0.00000 -0.00000 1.48733 - A12 2.54836 -0.00000 0.00000 0.00000 0.00000 2.54836 - A13 1.51549 -0.00000 0.00000 -0.00000 -0.00000 1.51548 - A14 1.45191 0.00000 0.00000 0.00000 0.00000 1.45191 - A15 2.54836 -0.00000 0.00000 -0.00000 -0.00000 2.54836 - A16 1.48733 -0.00000 0.00000 0.00000 0.00000 1.48733 - D1 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 - D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D3 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 - D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 - D5 -2.34766 0.00000 0.00000 -0.00000 -0.00000 -2.34766 - D6 -0.77546 -0.00000 0.00000 -0.00001 -0.00001 -0.77547 - D7 0.77547 -0.00000 0.00000 -0.00000 -0.00000 0.77547 - D8 2.34767 0.00000 0.00000 -0.00000 -0.00000 2.34766 - D9 0.79393 0.00000 0.00000 -0.00001 -0.00001 0.79393 - D10 2.36613 -0.00000 0.00000 -0.00001 -0.00001 2.36613 - D11 -2.36612 -0.00000 0.00000 -0.00000 -0.00000 -2.36613 - D12 -0.79393 0.00000 0.00000 -0.00000 -0.00000 -0.79393 - Item Value Threshold Converged? - Maximum Force 0.000000 0.000015 YES - RMS Force 0.000000 0.000010 YES - Maximum Displacement 0.000009 0.000060 YES - RMS Displacement 0.000003 0.000040 YES - Predicted change in Energy=-2.528885D-12 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.3279 -DE/DX = 0.0 ! - ! R2 R(1,5) 1.0839 -DE/DX = 0.0 ! - ! R3 R(1,6) 1.0861 -DE/DX = 0.0 ! - ! R4 R(2,3) 1.5124 -DE/DX = 0.0 ! - ! R5 R(2,4) 1.0864 -DE/DX = 0.0 ! - ! R6 R(3,7) 1.1737 -DE/DX = 0.0 ! - ! R7 R(3,8) 1.2121 -DE/DX = 0.0 ! - ! R8 R(3,9) 1.2121 -DE/DX = 0.0 ! - ! R9 R(3,10) 1.1737 -DE/DX = 0.0 ! - ! A1 A(2,1,5) 121.6017 -DE/DX = 0.0 ! - ! A2 A(2,1,6) 121.5055 -DE/DX = 0.0 ! - ! A3 A(5,1,6) 116.8928 -DE/DX = 0.0 ! - ! A4 A(1,2,3) 124.2444 -DE/DX = 0.0 ! - ! A5 A(1,2,4) 120.0541 -DE/DX = 0.0 ! - ! A6 A(3,2,4) 115.7015 -DE/DX = 0.0 ! - ! A7 A(2,3,7) 105.4681 -DE/DX = 0.0 ! - ! A8 A(2,3,8) 108.5055 -DE/DX = 0.0 ! - ! A9 A(2,3,9) 108.5057 -DE/DX = 0.0 ! - ! A10 A(2,3,10) 105.468 -DE/DX = 0.0 ! - ! A11 A(7,3,8) 85.2179 -DE/DX = 0.0 ! - ! A12 A(7,3,9) 146.0103 -DE/DX = 0.0 ! - ! A13 A(7,3,10) 86.831 -DE/DX = 0.0 ! - ! A14 A(8,3,9) 83.1883 -DE/DX = 0.0 ! - ! A15 A(8,3,10) 146.0106 -DE/DX = 0.0 ! - ! A16 A(9,3,10) 85.2178 -DE/DX = 0.0 ! - ! D1 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! - ! D2 D(5,1,2,4) 0.0 -DE/DX = 0.0 ! - ! D3 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! - ! D4 D(6,1,2,4) 180.0 -DE/DX = 0.0 ! - ! D5 D(1,2,3,7) -134.511 -DE/DX = 0.0 ! - ! D6 D(1,2,3,8) -44.4305 -DE/DX = 0.0 ! - ! D7 D(1,2,3,9) 44.4311 -DE/DX = 0.0 ! - ! D8 D(1,2,3,10) 134.5114 -DE/DX = 0.0 ! - ! D9 D(4,2,3,7) 45.4891 -DE/DX = 0.0 ! - ! D10 D(4,2,3,8) 135.5695 -DE/DX = 0.0 ! - ! D11 D(4,2,3,9) -135.5689 -DE/DX = 0.0 ! - ! D12 D(4,2,3,10) -45.4886 -DE/DX = 0.0 ! - -------------------------------------------------------------------------------- - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Largest change from initial coordinates is atom 5 0.005 Angstoms. - Leave Link 103 at Sat Jun 26 11:35:14 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -1.513972 0.999361 -1.028779 - 2 6 0 -0.632090 0.007039 -1.060559 - 3 6 0 0.004993 -0.604975 0.166963 - 4 1 0 -0.324860 -0.417528 -2.012150 - 5 1 0 -1.944260 1.406110 -1.936657 - 6 1 0 -1.837638 1.441222 -0.090898 - 7 1 0 1.147816 -0.694223 -0.085004 - 8 1 0 0.342829 0.289697 0.911674 - 9 1 0 -0.856783 -0.779287 1.001305 - 10 1 0 -0.054775 -1.765855 0.004845 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.327942 0.000000 - 3 C 2.512161 1.512365 0.000000 - 4 H 2.094894 1.086357 2.211893 0.000000 - 5 H 1.083898 2.108729 3.502752 2.440043 0.000000 - 6 H 1.086104 2.109614 2.765630 3.071588 1.849169 - 7 H 3.293031 2.147450 1.173667 2.441152 4.171444 - 8 H 2.777894 2.218122 1.212092 3.081350 3.819705 - 9 H 2.777900 2.218126 1.212094 3.081351 3.819711 - 10 H 3.293032 2.147449 1.173668 2.441148 4.171445 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 3.670571 0.000000 - 8 H 2.661878 1.615385 0.000000 - 9 H 2.661888 2.281605 1.609295 0.000000 - 10 H 3.670574 1.613287 2.281605 1.615384 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.21D-15 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.331671 -0.218057 0.000000 - 2 6 0 0.199469 0.475880 -0.000000 - 3 6 0 -1.179436 -0.145304 -0.000000 - 4 1 0 0.226966 1.561889 0.000000 - 5 1 0 2.298341 0.272233 0.000000 - 6 1 0 1.331691 -1.304160 -0.000000 - 7 1 0 -1.790543 0.449142 -0.806646 - 8 1 0 -1.193067 -1.051687 -0.804643 - 9 1 0 -1.193073 -1.051682 0.804651 - 10 1 0 -1.790544 0.449149 0.806640 - --------------------------------------------------------------------- - Rotational constants (GHZ): 38.7847031 8.7952874 7.7443916 - Leave Link 202 at Sat Jun 26 11:35:14 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -10.21787 -10.18046 -10.16247 -0.80576 -0.70967 - Alpha occ. eigenvalues -- -0.56653 -0.49063 -0.47158 -0.44483 -0.40261 - Alpha occ. eigenvalues -- -0.35764 -0.26855 -0.14026 - Alpha virt. eigenvalues -- 0.00641 0.01768 0.06035 0.07864 0.09316 - Alpha virt. eigenvalues -- 0.12089 0.12456 0.20444 0.29354 0.29676 - Alpha virt. eigenvalues -- 0.31107 0.33724 0.39637 0.41208 0.42218 - Alpha virt. eigenvalues -- 0.46439 0.49191 0.51533 0.52012 0.58028 - Alpha virt. eigenvalues -- 0.58595 0.59539 0.61059 0.67345 0.68767 - Alpha virt. eigenvalues -- 0.72194 0.78740 0.92518 0.94563 1.00779 - Alpha virt. eigenvalues -- 1.05307 1.09575 1.21346 1.32785 1.35766 - Alpha virt. eigenvalues -- 1.40595 1.41074 1.49665 1.54076 1.56133 - Alpha virt. eigenvalues -- 1.56735 1.61455 1.69720 1.72455 1.75402 - Alpha virt. eigenvalues -- 1.76788 1.77197 1.80701 1.85767 1.87749 - Alpha virt. eigenvalues -- 1.89099 2.01202 2.04724 2.06145 2.11060 - Alpha virt. eigenvalues -- 2.11664 2.19316 2.27562 2.35639 2.35975 - Alpha virt. eigenvalues -- 2.39840 2.50577 2.53764 2.60185 2.60204 - Alpha virt. eigenvalues -- 2.65441 2.71372 2.72330 2.75610 2.79884 - Alpha virt. eigenvalues -- 2.87598 3.01839 3.05226 3.19704 3.45968 - Alpha virt. eigenvalues -- 3.65251 3.69174 3.72337 3.97407 4.33953 - Alpha virt. eigenvalues -- 23.71249 23.77946 24.27632 - Beta occ. eigenvalues -- -10.22126 -10.17992 -10.16278 -0.80199 -0.70381 - Beta occ. eigenvalues -- -0.56241 -0.48086 -0.44388 -0.43559 -0.39053 - Beta occ. eigenvalues -- -0.35617 -0.26515 - Beta virt. eigenvalues -- -0.03306 0.01378 0.02904 0.06562 0.07949 - Beta virt. eigenvalues -- 0.10313 0.12466 0.12784 0.20905 0.29896 - Beta virt. eigenvalues -- 0.31300 0.32182 0.34388 0.39964 0.41783 - Beta virt. eigenvalues -- 0.42285 0.48838 0.51457 0.52204 0.53387 - Beta virt. eigenvalues -- 0.58185 0.58660 0.59835 0.61103 0.67554 - Beta virt. eigenvalues -- 0.69160 0.72816 0.78781 0.93280 0.94876 - Beta virt. eigenvalues -- 1.02663 1.05554 1.09816 1.22772 1.36161 - Beta virt. eigenvalues -- 1.36264 1.41240 1.42042 1.49870 1.54469 - Beta virt. eigenvalues -- 1.57425 1.59825 1.62181 1.70861 1.76370 - Beta virt. eigenvalues -- 1.76704 1.79066 1.79389 1.83039 1.87240 - Beta virt. eigenvalues -- 1.88879 1.91287 2.02404 2.06275 2.07326 - Beta virt. eigenvalues -- 2.11387 2.12356 2.20342 2.28097 2.36728 - Beta virt. eigenvalues -- 2.38600 2.40561 2.51582 2.54803 2.61040 - Beta virt. eigenvalues -- 2.64597 2.67234 2.72901 2.75123 2.77857 - Beta virt. eigenvalues -- 2.81466 2.87913 3.04222 3.05301 3.20160 - Beta virt. eigenvalues -- 3.45995 3.66054 3.69941 3.72320 3.97509 - Beta virt. eigenvalues -- 4.34241 23.71240 23.77635 24.27638 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 C 4.827296 0.653999 -0.067592 -0.032794 0.406210 0.415461 - 2 C 0.653999 4.923360 0.347590 0.412315 -0.030936 -0.044369 - 3 C -0.067592 0.347590 4.877230 -0.046250 0.007594 -0.011390 - 4 H -0.032794 0.412315 -0.046250 0.559195 -0.011077 0.007877 - 5 H 0.406210 -0.030936 0.007594 -0.011077 0.563206 -0.040930 - 6 H 0.415461 -0.044369 -0.011390 0.007877 -0.040930 0.564534 - 7 H 0.000144 -0.019090 0.320077 -0.003566 -0.000373 0.000165 - 8 H 0.000525 -0.042087 0.299761 0.003968 -0.000095 0.002495 - 9 H 0.000524 -0.042085 0.299760 0.003968 -0.000095 0.002494 - 10 H 0.000144 -0.019092 0.320076 -0.003566 -0.000373 0.000165 - 7 8 9 10 - 1 C 0.000144 0.000525 0.000524 0.000144 - 2 C -0.019090 -0.042087 -0.042085 -0.019092 - 3 C 0.320077 0.299761 0.299760 0.320076 - 4 H -0.003566 0.003968 0.003968 -0.003566 - 5 H -0.000373 -0.000095 -0.000095 -0.000373 - 6 H 0.000165 0.002495 0.002494 0.000165 - 7 H 1.027324 -0.302901 0.149637 -0.274877 - 8 H -0.302901 1.145675 -0.338561 0.149638 - 9 H 0.149637 -0.338561 1.145678 -0.302903 - 10 H -0.274877 0.149638 -0.302903 1.027329 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 C -0.017082 -0.006494 0.001919 -0.000672 -0.000313 -0.000204 - 2 C -0.006494 0.041556 0.024907 -0.000550 0.000142 0.000744 - 3 C 0.001919 0.024907 -0.298418 0.000230 0.000046 -0.000630 - 4 H -0.000672 -0.000550 0.000230 -0.003950 -0.000010 -0.000086 - 5 H -0.000313 0.000142 0.000046 -0.000010 0.001361 -0.000115 - 6 H -0.000204 0.000744 -0.000630 -0.000086 -0.000115 0.000114 - 7 H -0.001373 0.014175 0.002414 -0.000315 -0.000026 0.000033 - 8 H 0.003464 -0.015254 0.009880 0.000445 -0.000015 0.000181 - 9 H 0.003464 -0.015252 0.009880 0.000445 -0.000015 0.000181 - 10 H -0.001373 0.014173 0.002414 -0.000315 -0.000026 0.000033 - 7 8 9 10 - 1 C -0.001373 0.003464 0.003464 -0.001373 - 2 C 0.014175 -0.015254 -0.015252 0.014173 - 3 C 0.002414 0.009880 0.009880 0.002414 - 4 H -0.000315 0.000445 0.000445 -0.000315 - 5 H -0.000026 -0.000015 -0.000015 -0.000026 - 6 H 0.000033 0.000181 0.000181 0.000033 - 7 H 0.676141 -0.318700 0.167122 -0.282448 - 8 H -0.318700 0.860907 -0.359369 0.167122 - 9 H 0.167122 -0.359369 0.860911 -0.318702 - 10 H -0.282448 0.167122 -0.318702 0.676147 - Mulliken charges and spin densities: - 1 2 - 1 C -0.203918 -0.018665 - 2 C -0.139606 0.058145 - 3 C -0.346856 -0.247358 - 4 H 0.109929 -0.004779 - 5 H 0.106868 0.001029 - 6 H 0.103497 0.000252 - 7 H 0.103459 0.257022 - 8 H 0.081584 0.348662 - 9 H 0.081583 0.348664 - 10 H 0.103459 0.257025 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 C 0.006448 -0.017383 - 2 C -0.029677 0.053367 - 3 C 0.023229 0.964016 - Electronic spatial extent (au): = 216.1709 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -0.2046 Y= 0.2551 Z= -0.0000 Tot= 0.3270 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -20.7452 YY= -21.2036 ZZ= -24.0740 - XY= -0.1891 XZ= 0.0000 YZ= 0.0000 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 1.2624 YY= 0.8040 ZZ= -2.0664 - XY= -0.1891 XZ= 0.0000 YZ= 0.0000 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 5.5801 YYY= 2.2084 ZZZ= -0.0000 XYY= 2.4657 - XXY= 0.7614 XXZ= -0.0000 XZZ= -0.2925 YZZ= 0.6088 - YYZ= -0.0000 XYZ= -0.0000 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -203.1101 YYYY= -66.1442 ZZZZ= -44.7832 XXXY= 1.5202 - XXXZ= 0.0001 YYYX= -2.1446 YYYZ= -0.0000 ZZZX= 0.0000 - ZZZY= 0.0000 XXYY= -46.8310 XXZZ= -45.1783 YYZZ= -21.2730 - XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.3773 - N-N= 7.644568669210D+01 E-N=-4.262466338285D+02 KE= 1.177813582858D+02 - Isotropic Fermi Contact Couplings - Atom a.u. MegaHertz Gauss 10(-4) cm-1 - 1 C(13) -0.00355 -3.99428 -1.42526 -1.33235 - 2 C(13) 0.00535 6.01912 2.14777 2.00776 - 3 C(13) -0.10232 -115.02541 -41.04393 -38.36835 - 4 H(1) -0.00153 -6.83142 -2.43762 -2.27871 - 5 H(1) 0.00024 1.07749 0.38448 0.35941 - 6 H(1) 0.00022 0.96538 0.34447 0.32201 - 7 H(1) 0.09721 434.50861 155.04347 144.93647 - 8 H(1) 0.12958 579.19144 206.66990 193.19747 - 9 H(1) 0.12958 579.19334 206.67058 193.19810 - 10 H(1) 0.09721 434.51276 155.04495 144.93786 - -------------------------------------------------------- - Center ---- Spin Dipole Couplings ---- - 3XX-RR 3YY-RR 3ZZ-RR - -------------------------------------------------------- - 1 Atom 0.016712 0.008179 -0.024890 - 2 Atom -0.013351 -0.019322 0.032673 - 3 Atom 0.009213 -0.008223 -0.000990 - 4 Atom 0.000311 0.001812 -0.002124 - 5 Atom 0.002702 -0.000871 -0.001831 - 6 Atom 0.008617 -0.006113 -0.002503 - 7 Atom 0.002359 0.001613 -0.003971 - 8 Atom 0.003514 -0.003181 -0.000333 - 9 Atom 0.003514 -0.003181 -0.000333 - 10 Atom 0.002359 0.001613 -0.003971 - -------------------------------------------------------- - XY XZ YZ - -------------------------------------------------------- - 1 Atom 0.001723 0.000000 -0.000000 - 2 Atom 0.004732 0.000000 0.000000 - 3 Atom 0.003408 0.000000 0.000000 - 4 Atom 0.006557 -0.000000 0.000000 - 5 Atom 0.000012 -0.000000 -0.000000 - 6 Atom -0.001713 0.000000 0.000000 - 7 Atom 0.002307 -0.002207 0.002381 - 8 Atom 0.001141 -0.000384 -0.003555 - 9 Atom 0.001141 0.000384 0.003555 - 10 Atom 0.002307 0.002207 -0.002381 - -------------------------------------------------------- - - - --------------------------------------------------------------------------------- - Anisotropic Spin Dipole Couplings in Principal Axis System - --------------------------------------------------------------------------------- - - Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes - - Baa -0.0249 -3.340 -1.192 -1.114 -0.0000 0.0000 1.0000 - 1 C(13) Bbb 0.0078 1.053 0.376 0.351 -0.1907 0.9816 -0.0000 - Bcc 0.0170 2.287 0.816 0.763 0.9816 0.1907 0.0000 - - Baa -0.0219 -2.943 -1.050 -0.982 -0.4829 0.8757 0.0000 - 2 C(13) Bbb -0.0107 -1.441 -0.514 -0.481 0.8757 0.4829 -0.0000 - Bcc 0.0327 4.384 1.564 1.462 0.0000 0.0000 1.0000 - - Baa -0.0089 -1.190 -0.424 -0.397 -0.1852 0.9827 -0.0000 - 3 C(13) Bbb -0.0010 -0.133 -0.047 -0.044 -0.0000 0.0000 1.0000 - Bcc 0.0099 1.323 0.472 0.441 0.9827 0.1852 0.0000 - - Baa -0.0055 -2.955 -1.054 -0.986 0.7462 -0.6657 0.0000 - 4 H(1) Bbb -0.0021 -1.133 -0.404 -0.378 -0.0000 0.0000 1.0000 - Bcc 0.0077 4.088 1.459 1.364 0.6657 0.7462 -0.0000 - - Baa -0.0018 -0.977 -0.349 -0.326 0.0000 0.0000 1.0000 - 5 H(1) Bbb -0.0009 -0.465 -0.166 -0.155 -0.0035 1.0000 -0.0000 - Bcc 0.0027 1.442 0.514 0.481 1.0000 0.0035 -0.0000 - - Baa -0.0063 -3.367 -1.201 -1.123 0.1140 0.9935 -0.0000 - 6 H(1) Bbb -0.0025 -1.336 -0.477 -0.446 -0.0000 0.0000 1.0000 - Bcc 0.0088 4.702 1.678 1.569 0.9935 -0.1140 0.0000 - - Baa -0.0059 -3.136 -1.119 -1.046 0.3370 -0.3779 0.8623 - 7 H(1) Bbb 0.0016 0.828 0.295 0.276 -0.5399 0.6728 0.5058 - Bcc 0.0043 2.308 0.824 0.770 0.7714 0.6360 -0.0227 - - Baa -0.0056 -3.012 -1.075 -1.005 -0.0805 0.8311 0.5503 - 8 H(1) Bbb 0.0016 0.858 0.306 0.286 0.4351 -0.4675 0.7695 - Bcc 0.0040 2.154 0.768 0.718 0.8968 0.3014 -0.3240 - - Baa -0.0056 -3.012 -1.075 -1.005 -0.0805 0.8311 -0.5503 - 9 H(1) Bbb 0.0016 0.858 0.306 0.286 -0.4351 0.4675 0.7695 - Bcc 0.0040 2.154 0.768 0.718 0.8968 0.3014 0.3240 - - Baa -0.0059 -3.136 -1.119 -1.046 -0.3370 0.3779 0.8623 - 10 H(1) Bbb 0.0016 0.828 0.295 0.276 -0.5399 0.6728 -0.5058 - Bcc 0.0043 2.308 0.824 0.770 0.7714 0.6360 0.0227 - - - --------------------------------------------------------------------------------- - - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Sat Jun 26 11:35:15 2021, MaxMem= 3355443200 cpu: 3.5 - (Enter /Local/ce_dana/g09/l9999.exe) - - Test job not archived. - 1\1\GINC-TECH-WN018\FTS\UB3LYP\6-311G(2d,d,p)\C3H7(2)\ALONGD\26-Jun-20 - 21\0\\#P opt=(ts, calcfc, noeigentest, maxcycles=100, tight, maxstep=5 - ) guess=read cbs-qb3 scf=(tight, direct) integral=(grid=ultrafine, Acc - 2E=12) IOp(2/9=2000) scf=xqc\\TS0\\0,2\C,-1.513972369,0.9993612747,-1. - 0287792362\C,-0.6320897408,0.0070391672,-1.0605594345\C,0.0049934853,- - 0.6049754989,0.1669627936\H,-0.3248599175,-0.417527581,-2.0121496937\H - ,-1.9442601682,1.406109721,-1.9366571951\H,-1.8376377857,1.4412221489, - -0.0908983006\H,1.1478156598,-0.6942225385,-0.0850037267\H,0.342828714 - 1,0.2896969098,0.9116741124\H,-0.8567830434,-0.7792871906,1.0013052326 - \H,-0.0547748346,-1.7658554125,0.0048454482\\Version=ES64L-G09RevD.01\ - State=2-A\HF=-118.3724598\S2=0.759143\S2-1=0.\S2A=0.750061\RMSD=3.622e - -09\RMSF=1.636e-07\Dipole=0.0779182,-0.0913215,-0.0463182\Quadrupole=- - 0.4169408,-0.1381036,0.5550444,-1.244503,0.1390475,0.0193252\PG=C01 [X - (C3H7)]\\@ - - - THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS. - - -- HAVELOCK ELLIS - Leave Link 9999 at Sat Jun 26 11:35:15 2021, MaxMem= 3355443200 cpu: 0.1 - Job cpu time: 0 days 0 hours 19 minutes 21.7 seconds. - File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 4 Scr= 1 - Normal termination of Gaussian 09 at Sat Jun 26 11:35:15 2021. - (Enter /Local/ce_dana/g09/l1.exe) - Link1: Proceeding to internal job step number 2. - -------------------------------------------------------------- - #P Geom=AllCheck Guess=TCheck SCRF=Check Test B3LYP/CBSB7 Freq - -------------------------------------------------------------- - 1/5=1,6=100,7=10,8=5,10=4,11=1,29=7,30=1,38=1,40=1/1,3; - 2/12=2,40=1/2; - 3/5=4,6=6,7=700,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=-2,140=1/1,2,3; - 4/5=101/1; - 5/5=2,8=3,13=1,32=2,87=12,98=1/2,8; - 8/6=4,10=90,11=11,87=12/1; - 11/6=1,8=1,9=11,15=111,16=1,87=12/1,2,10; - 10/6=1,87=12/2; - 6/7=2,8=2,9=2,10=2,18=1,28=1/1; - 7/8=1,10=1,25=1,87=12/1,2,3,16; - 1/5=1,6=100,7=10,8=5,10=4,11=1,30=1/3; - 99//99; - Leave Link 1 at Sat Jun 26 11:35:15 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l101.exe) - Structure from the checkpoint file: "check.chk" - --- - TS0 - --- - Charge = 0 Multiplicity = 2 - Redundant internal coordinates found in file. - C,0,-1.513972369,0.9993612747,-1.0287792362 - C,0,-0.6320897408,0.0070391672,-1.0605594345 - C,0,0.0049934853,-0.6049754989,0.1669627936 - H,0,-0.3248599175,-0.417527581,-2.0121496937 - H,0,-1.9442601682,1.406109721,-1.9366571951 - H,0,-1.8376377857,1.4412221489,-0.0908983006 - H,0,1.1478156598,-0.6942225385,-0.0850037267 - H,0,0.3428287141,0.2896969098,0.9116741124 - H,0,-0.8567830434,-0.7792871906,1.0013052326 - H,0,-0.0547748346,-1.7658554125,0.0048454482 - Recover connectivity data from disk. - NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 12 12 12 1 1 1 1 1 1 1 - AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 0 1 1 1 1 1 1 1 - AtZEff= -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Sat Jun 26 11:35:16 2021, MaxMem= 3355443200 cpu: 0.8 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Initialization pass. - ---------------------------- - ! Initial Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.3279 calculate D2E/DX2 analytically ! - ! R2 R(1,5) 1.0839 calculate D2E/DX2 analytically ! - ! R3 R(1,6) 1.0861 calculate D2E/DX2 analytically ! - ! R4 R(2,3) 1.5124 calculate D2E/DX2 analytically ! - ! R5 R(2,4) 1.0864 calculate D2E/DX2 analytically ! - ! R6 R(3,7) 1.1737 calculate D2E/DX2 analytically ! - ! R7 R(3,8) 1.2121 calculate D2E/DX2 analytically ! - ! R8 R(3,9) 1.2121 calculate D2E/DX2 analytically ! - ! R9 R(3,10) 1.1737 calculate D2E/DX2 analytically ! - ! A1 A(2,1,5) 121.6017 calculate D2E/DX2 analytically ! - ! A2 A(2,1,6) 121.5055 calculate D2E/DX2 analytically ! - ! A3 A(5,1,6) 116.8928 calculate D2E/DX2 analytically ! - ! A4 A(1,2,3) 124.2444 calculate D2E/DX2 analytically ! - ! A5 A(1,2,4) 120.0541 calculate D2E/DX2 analytically ! - ! A6 A(3,2,4) 115.7015 calculate D2E/DX2 analytically ! - ! A7 A(2,3,7) 105.4681 calculate D2E/DX2 analytically ! - ! A8 A(2,3,8) 108.5055 calculate D2E/DX2 analytically ! - ! A9 A(2,3,9) 108.5057 calculate D2E/DX2 analytically ! - ! A10 A(2,3,10) 105.468 calculate D2E/DX2 analytically ! - ! A11 A(7,3,8) 85.2179 calculate D2E/DX2 analytically ! - ! A12 A(7,3,9) 146.0103 calculate D2E/DX2 analytically ! - ! A13 A(7,3,10) 86.831 calculate D2E/DX2 analytically ! - ! A14 A(8,3,9) 83.1883 calculate D2E/DX2 analytically ! - ! A15 A(8,3,10) 146.0106 calculate D2E/DX2 analytically ! - ! A16 A(9,3,10) 85.2178 calculate D2E/DX2 analytically ! - ! D1 D(5,1,2,3) -180.0 calculate D2E/DX2 analytically ! - ! D2 D(5,1,2,4) 0.0 calculate D2E/DX2 analytically ! - ! D3 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! - ! D4 D(6,1,2,4) 180.0 calculate D2E/DX2 analytically ! - ! D5 D(1,2,3,7) -134.511 calculate D2E/DX2 analytically ! - ! D6 D(1,2,3,8) -44.4305 calculate D2E/DX2 analytically ! - ! D7 D(1,2,3,9) 44.4311 calculate D2E/DX2 analytically ! - ! D8 D(1,2,3,10) 134.5114 calculate D2E/DX2 analytically ! - ! D9 D(4,2,3,7) 45.4891 calculate D2E/DX2 analytically ! - ! D10 D(4,2,3,8) 135.5695 calculate D2E/DX2 analytically ! - ! D11 D(4,2,3,9) -135.5689 calculate D2E/DX2 analytically ! - ! D12 D(4,2,3,10) -45.4886 calculate D2E/DX2 analytically ! - -------------------------------------------------------------------------------- - Trust Radius=5.00D-02 FncErr=1.00D-07 GrdErr=1.00D-07 - Number of steps in this run= 2 maximum allowed number of steps= 2. - Search for a saddle point of order 1. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 11:35:16 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -1.513972 0.999361 -1.028779 - 2 6 0 -0.632090 0.007039 -1.060559 - 3 6 0 0.004993 -0.604975 0.166963 - 4 1 0 -0.324860 -0.417528 -2.012150 - 5 1 0 -1.944260 1.406110 -1.936657 - 6 1 0 -1.837638 1.441222 -0.090898 - 7 1 0 1.147816 -0.694223 -0.085004 - 8 1 0 0.342829 0.289697 0.911674 - 9 1 0 -0.856783 -0.779287 1.001305 - 10 1 0 -0.054775 -1.765855 0.004845 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.327942 0.000000 - 3 C 2.512161 1.512365 0.000000 - 4 H 2.094894 1.086357 2.211893 0.000000 - 5 H 1.083898 2.108729 3.502752 2.440043 0.000000 - 6 H 1.086104 2.109614 2.765630 3.071588 1.849169 - 7 H 3.293031 2.147450 1.173667 2.441152 4.171444 - 8 H 2.777894 2.218122 1.212092 3.081350 3.819705 - 9 H 2.777900 2.218126 1.212094 3.081351 3.819711 - 10 H 3.293032 2.147449 1.173668 2.441148 4.171445 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 3.670571 0.000000 - 8 H 2.661878 1.615385 0.000000 - 9 H 2.661888 2.281605 1.609295 0.000000 - 10 H 3.670574 1.613287 2.281605 1.615384 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 3.35D-16 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.331671 -0.218057 0.000000 - 2 6 0 0.199469 0.475880 -0.000000 - 3 6 0 -1.179436 -0.145304 -0.000000 - 4 1 0 0.226966 1.561889 0.000000 - 5 1 0 2.298341 0.272233 0.000000 - 6 1 0 1.331691 -1.304160 -0.000000 - 7 1 0 -1.790543 0.449142 -0.806646 - 8 1 0 -1.193067 -1.051687 -0.804643 - 9 1 0 -1.193073 -1.051682 0.804651 - 10 1 0 -1.790544 0.449149 0.806640 - --------------------------------------------------------------------- - Rotational constants (GHZ): 38.7847031 8.7952874 7.7443916 - Leave Link 202 at Sat Jun 26 11:35:16 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 76.4456866921 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:35:16 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 1.77D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 11:35:16 2021, MaxMem= 3355443200 cpu: 1.9 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:35:16 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7591 S= 0.5046 - Leave Link 401 at Sat Jun 26 11:35:17 2021, MaxMem= 3355443200 cpu: 0.4 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -118.372459848841 - DIIS: error= 1.02D-08 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.372459848841 IErMin= 1 ErrMin= 1.02D-08 - ErrMax= 1.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-14 BMatP= 2.83D-14 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.147 Goal= None Shift= 0.000 - Gap= 0.232 Goal= None Shift= 0.000 - RMSDP=2.21D-09 MaxDP=5.65D-08 OVMax= 4.91D-08 - - SCF Done: E(UB3LYP) = -118.372459849 A.U. after 1 cycles - NFock= 1 Conv=0.22D-08 -V/T= 2.0050 - = 0.0000 = 0.0000 = 0.5000 = 0.7591 S= 0.5046 - = 0.00000000000 - KE= 1.177813587981D+02 PE=-4.262466343407D+02 EE= 1.136471290017D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7591, after 0.7501 - Leave Link 502 at Sat Jun 26 11:35:18 2021, MaxMem= 3355443200 cpu: 10.0 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:35:18 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l801.exe) - DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 - Range of M.O.s used for correlation: 1 96 - NBasis= 96 NAE= 13 NBE= 12 NFC= 0 NFV= 0 - NROrb= 96 NOA= 13 NOB= 12 NVA= 83 NVB= 84 - - **** Warning!!: The largest alpha MO coefficient is 0.10914003D+02 - - - **** Warning!!: The largest beta MO coefficient is 0.10949170D+02 - - Leave Link 801 at Sat Jun 26 11:35:18 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l1101.exe) - Using compressed storage, NAtomX= 10. - Will process 11 centers per pass. - Leave Link 1101 at Sat Jun 26 11:35:19 2021, MaxMem= 3355443200 cpu: 5.3 - (Enter /Local/ce_dana/g09/l1102.exe) - Symmetrizing basis deriv contribution to polar: - IMax=3 JMax=2 DiffMx= 0.00D+00 - Leave Link 1102 at Sat Jun 26 11:35:19 2021, MaxMem= 3355443200 cpu: 0.2 - (Enter /Local/ce_dana/g09/l1110.exe) - Forming Gx(P) for the SCF density, NAtomX= 10. - Integral derivatives from FoFJK, PRISM(SPDF). - Do as many integral derivatives as possible in FoFJK. - G2DrvN: MDV= 3355443016. - G2DrvN: will do 11 centers at a time, making 1 passes. - Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-12. - FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 3107 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - End of G2Drv F.D. properties file 721 does not exist. - End of G2Drv F.D. properties file 722 does not exist. - End of G2Drv F.D. properties file 788 does not exist. - Leave Link 1110 at Sat Jun 26 11:35:35 2021, MaxMem= 3355443200 cpu: 162.1 - (Enter /Local/ce_dana/g09/l1002.exe) - Minotr: UHF open shell wavefunction. - IDoAtm=1111111111 - Direct CPHF calculation. - Differentiating once with respect to electric field. - with respect to dipole field. - Differentiating once with respect to nuclear coordinates. - Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. - Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. - NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. - MDV= 3355442904 using IRadAn= 1. - Generate precomputed XC quadrature information. - Keep R1 and R2 ints in memory in canonical form, NReq=22605689. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Solving linear equations simultaneously, MaxMat= 0. - There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. - 30 vectors produced by pass 0 Test12= 6.32D-15 3.03D-09 XBig12= 1.01D+02 4.86D+00. - AX will form 30 AO Fock derivatives at one time. - 30 vectors produced by pass 1 Test12= 6.32D-15 3.03D-09 XBig12= 1.04D+01 1.06D+00. - 30 vectors produced by pass 2 Test12= 6.32D-15 3.03D-09 XBig12= 1.21D-01 6.02D-02. - 30 vectors produced by pass 3 Test12= 6.32D-15 3.03D-09 XBig12= 5.65D-04 5.57D-03. - 30 vectors produced by pass 4 Test12= 6.32D-15 3.03D-09 XBig12= 2.09D-06 3.08D-04. - 30 vectors produced by pass 5 Test12= 6.32D-15 3.03D-09 XBig12= 5.22D-09 1.12D-05. - 13 vectors produced by pass 6 Test12= 6.32D-15 3.03D-09 XBig12= 1.39D-11 7.40D-07. - 3 vectors produced by pass 7 Test12= 6.32D-15 3.03D-09 XBig12= 4.30D-14 3.11D-08. - InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 - Solved reduced A of dimension 196 with 33 vectors. - FullF1: Do perturbations 1 to 3. - Isotropic polarizability for W= 0.000000 44.44 Bohr**3. - End of Minotr F.D. properties file 721 does not exist. - End of Minotr F.D. properties file 722 does not exist. - End of Minotr F.D. properties file 788 does not exist. - Leave Link 1002 at Sat Jun 26 11:35:55 2021, MaxMem= 3355443200 cpu: 194.6 - (Enter /Local/ce_dana/g09/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -10.21787 -10.18046 -10.16247 -0.80576 -0.70967 - Alpha occ. eigenvalues -- -0.56653 -0.49063 -0.47158 -0.44483 -0.40261 - Alpha occ. eigenvalues -- -0.35764 -0.26855 -0.14026 - Alpha virt. eigenvalues -- 0.00641 0.01768 0.06035 0.07864 0.09316 - Alpha virt. eigenvalues -- 0.12089 0.12456 0.20444 0.29354 0.29676 - Alpha virt. eigenvalues -- 0.31107 0.33724 0.39637 0.41208 0.42218 - Alpha virt. eigenvalues -- 0.46439 0.49191 0.51533 0.52012 0.58028 - Alpha virt. eigenvalues -- 0.58595 0.59539 0.61059 0.67345 0.68767 - Alpha virt. eigenvalues -- 0.72194 0.78740 0.92518 0.94563 1.00779 - Alpha virt. eigenvalues -- 1.05307 1.09575 1.21346 1.32785 1.35766 - Alpha virt. eigenvalues -- 1.40595 1.41074 1.49665 1.54076 1.56133 - Alpha virt. eigenvalues -- 1.56735 1.61455 1.69720 1.72455 1.75402 - Alpha virt. eigenvalues -- 1.76788 1.77197 1.80701 1.85767 1.87749 - Alpha virt. eigenvalues -- 1.89099 2.01202 2.04724 2.06145 2.11060 - Alpha virt. eigenvalues -- 2.11664 2.19316 2.27562 2.35639 2.35975 - Alpha virt. eigenvalues -- 2.39840 2.50577 2.53764 2.60185 2.60204 - Alpha virt. eigenvalues -- 2.65441 2.71372 2.72330 2.75610 2.79884 - Alpha virt. eigenvalues -- 2.87598 3.01839 3.05226 3.19704 3.45968 - Alpha virt. eigenvalues -- 3.65251 3.69174 3.72337 3.97407 4.33953 - Alpha virt. eigenvalues -- 23.71249 23.77946 24.27632 - Beta occ. eigenvalues -- -10.22126 -10.17992 -10.16278 -0.80199 -0.70381 - Beta occ. eigenvalues -- -0.56241 -0.48086 -0.44388 -0.43559 -0.39053 - Beta occ. eigenvalues -- -0.35617 -0.26515 - Beta virt. eigenvalues -- -0.03306 0.01378 0.02904 0.06562 0.07949 - Beta virt. eigenvalues -- 0.10313 0.12466 0.12784 0.20905 0.29896 - Beta virt. eigenvalues -- 0.31300 0.32182 0.34388 0.39964 0.41783 - Beta virt. eigenvalues -- 0.42285 0.48838 0.51457 0.52204 0.53387 - Beta virt. eigenvalues -- 0.58185 0.58660 0.59835 0.61103 0.67554 - Beta virt. eigenvalues -- 0.69160 0.72816 0.78781 0.93280 0.94876 - Beta virt. eigenvalues -- 1.02663 1.05554 1.09816 1.22772 1.36161 - Beta virt. eigenvalues -- 1.36264 1.41240 1.42042 1.49870 1.54469 - Beta virt. eigenvalues -- 1.57425 1.59825 1.62181 1.70861 1.76370 - Beta virt. eigenvalues -- 1.76704 1.79066 1.79389 1.83039 1.87240 - Beta virt. eigenvalues -- 1.88879 1.91287 2.02404 2.06275 2.07326 - Beta virt. eigenvalues -- 2.11387 2.12356 2.20342 2.28097 2.36728 - Beta virt. eigenvalues -- 2.38600 2.40561 2.51582 2.54803 2.61040 - Beta virt. eigenvalues -- 2.64597 2.67234 2.72901 2.75123 2.77857 - Beta virt. eigenvalues -- 2.81466 2.87913 3.04222 3.05301 3.20160 - Beta virt. eigenvalues -- 3.45995 3.66054 3.69941 3.72320 3.97509 - Beta virt. eigenvalues -- 4.34241 23.71240 23.77635 24.27638 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 C 4.827296 0.653999 -0.067592 -0.032794 0.406210 0.415461 - 2 C 0.653999 4.923360 0.347590 0.412315 -0.030936 -0.044369 - 3 C -0.067592 0.347590 4.877230 -0.046250 0.007594 -0.011389 - 4 H -0.032794 0.412315 -0.046250 0.559195 -0.011077 0.007877 - 5 H 0.406210 -0.030936 0.007594 -0.011077 0.563206 -0.040930 - 6 H 0.415461 -0.044369 -0.011389 0.007877 -0.040930 0.564534 - 7 H 0.000144 -0.019090 0.320077 -0.003566 -0.000373 0.000165 - 8 H 0.000525 -0.042087 0.299761 0.003968 -0.000095 0.002495 - 9 H 0.000524 -0.042085 0.299760 0.003968 -0.000095 0.002494 - 10 H 0.000144 -0.019092 0.320076 -0.003566 -0.000373 0.000165 - 7 8 9 10 - 1 C 0.000144 0.000525 0.000524 0.000144 - 2 C -0.019090 -0.042087 -0.042085 -0.019092 - 3 C 0.320077 0.299761 0.299760 0.320076 - 4 H -0.003566 0.003968 0.003968 -0.003566 - 5 H -0.000373 -0.000095 -0.000095 -0.000373 - 6 H 0.000165 0.002495 0.002494 0.000165 - 7 H 1.027324 -0.302901 0.149637 -0.274877 - 8 H -0.302901 1.145675 -0.338561 0.149638 - 9 H 0.149637 -0.338561 1.145678 -0.302904 - 10 H -0.274877 0.149638 -0.302904 1.027329 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 C -0.017082 -0.006494 0.001919 -0.000672 -0.000313 -0.000204 - 2 C -0.006494 0.041556 0.024907 -0.000550 0.000142 0.000744 - 3 C 0.001919 0.024907 -0.298418 0.000230 0.000046 -0.000630 - 4 H -0.000672 -0.000550 0.000230 -0.003950 -0.000010 -0.000086 - 5 H -0.000313 0.000142 0.000046 -0.000010 0.001361 -0.000115 - 6 H -0.000204 0.000744 -0.000630 -0.000086 -0.000115 0.000114 - 7 H -0.001373 0.014175 0.002414 -0.000315 -0.000026 0.000033 - 8 H 0.003464 -0.015254 0.009880 0.000445 -0.000015 0.000181 - 9 H 0.003464 -0.015252 0.009880 0.000445 -0.000015 0.000181 - 10 H -0.001373 0.014173 0.002414 -0.000315 -0.000026 0.000033 - 7 8 9 10 - 1 C -0.001373 0.003464 0.003464 -0.001373 - 2 C 0.014175 -0.015254 -0.015252 0.014173 - 3 C 0.002414 0.009880 0.009880 0.002414 - 4 H -0.000315 0.000445 0.000445 -0.000315 - 5 H -0.000026 -0.000015 -0.000015 -0.000026 - 6 H 0.000033 0.000181 0.000181 0.000033 - 7 H 0.676141 -0.318700 0.167122 -0.282448 - 8 H -0.318700 0.860907 -0.359369 0.167122 - 9 H 0.167122 -0.359369 0.860911 -0.318702 - 10 H -0.282448 0.167122 -0.318702 0.676147 - Mulliken charges and spin densities: - 1 2 - 1 C -0.203918 -0.018665 - 2 C -0.139605 0.058145 - 3 C -0.346856 -0.247358 - 4 H 0.109929 -0.004779 - 5 H 0.106868 0.001029 - 6 H 0.103497 0.000252 - 7 H 0.103459 0.257022 - 8 H 0.081584 0.348662 - 9 H 0.081583 0.348664 - 10 H 0.103459 0.257025 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 C 0.006447 -0.017383 - 2 C -0.029676 0.053367 - 3 C 0.023229 0.964016 - APT charges: - 1 - 1 C -0.120958 - 2 C 0.112088 - 3 C 0.601815 - 4 H 0.008418 - 5 H 0.030896 - 6 H 0.028129 - 7 H -0.164505 - 8 H -0.165688 - 9 H -0.165689 - 10 H -0.164507 - Sum of APT charges = -0.00000 - APT charges with hydrogens summed into heavy atoms: - 1 - 1 C -0.061932 - 2 C 0.120507 - 3 C -0.058575 - Electronic spatial extent (au): = 216.1709 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -0.2046 Y= 0.2551 Z= -0.0000 Tot= 0.3270 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -20.7452 YY= -21.2036 ZZ= -24.0740 - XY= -0.1891 XZ= 0.0000 YZ= 0.0000 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 1.2624 YY= 0.8040 ZZ= -2.0664 - XY= -0.1891 XZ= 0.0000 YZ= 0.0000 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 5.5801 YYY= 2.2084 ZZZ= -0.0000 XYY= 2.4657 - XXY= 0.7614 XXZ= -0.0000 XZZ= -0.2925 YZZ= 0.6088 - YYZ= -0.0000 XYZ= -0.0000 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -203.1101 YYYY= -66.1442 ZZZZ= -44.7832 XXXY= 1.5202 - XXXZ= 0.0001 YYYX= -2.1446 YYYZ= 0.0000 ZZZX= 0.0000 - ZZZY= 0.0000 XXYY= -46.8310 XXZZ= -45.1783 YYZZ= -21.2730 - XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.3773 - N-N= 7.644568669210D+01 E-N=-4.262466351741D+02 KE= 1.177813587981D+02 - Exact polarizability: 51.415 -7.645 44.976 -0.000 0.000 36.944 - Approx polarizability: 69.445 -15.895 63.014 -0.000 0.000 49.939 - Isotropic Fermi Contact Couplings - Atom a.u. MegaHertz Gauss 10(-4) cm-1 - 1 C(13) -0.00355 -3.99428 -1.42526 -1.33235 - 2 C(13) 0.00535 6.01913 2.14777 2.00776 - 3 C(13) -0.10232 -115.02541 -41.04392 -38.36835 - 4 H(1) -0.00153 -6.83142 -2.43762 -2.27872 - 5 H(1) 0.00024 1.07749 0.38448 0.35941 - 6 H(1) 0.00022 0.96538 0.34447 0.32201 - 7 H(1) 0.09721 434.50860 155.04347 144.93647 - 8 H(1) 0.12958 579.19141 206.66989 193.19746 - 9 H(1) 0.12958 579.19340 206.67060 193.19812 - 10 H(1) 0.09721 434.51278 155.04496 144.93786 - -------------------------------------------------------- - Center ---- Spin Dipole Couplings ---- - 3XX-RR 3YY-RR 3ZZ-RR - -------------------------------------------------------- - 1 Atom 0.016712 0.008179 -0.024890 - 2 Atom -0.013351 -0.019322 0.032673 - 3 Atom 0.009213 -0.008223 -0.000990 - 4 Atom 0.000311 0.001812 -0.002124 - 5 Atom 0.002702 -0.000871 -0.001831 - 6 Atom 0.008617 -0.006113 -0.002503 - 7 Atom 0.002359 0.001613 -0.003971 - 8 Atom 0.003514 -0.003181 -0.000333 - 9 Atom 0.003514 -0.003181 -0.000333 - 10 Atom 0.002359 0.001613 -0.003971 - -------------------------------------------------------- - XY XZ YZ - -------------------------------------------------------- - 1 Atom 0.001723 0.000000 -0.000000 - 2 Atom 0.004732 0.000000 0.000000 - 3 Atom 0.003408 0.000000 0.000000 - 4 Atom 0.006557 -0.000000 0.000000 - 5 Atom 0.000012 -0.000000 -0.000000 - 6 Atom -0.001713 0.000000 0.000000 - 7 Atom 0.002307 -0.002207 0.002381 - 8 Atom 0.001141 -0.000384 -0.003555 - 9 Atom 0.001141 0.000384 0.003555 - 10 Atom 0.002307 0.002207 -0.002381 - -------------------------------------------------------- - - - --------------------------------------------------------------------------------- - Anisotropic Spin Dipole Couplings in Principal Axis System - --------------------------------------------------------------------------------- - - Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes - - Baa -0.0249 -3.340 -1.192 -1.114 -0.0000 0.0000 1.0000 - 1 C(13) Bbb 0.0078 1.053 0.376 0.351 -0.1907 0.9816 -0.0000 - Bcc 0.0170 2.287 0.816 0.763 0.9816 0.1907 0.0000 - - Baa -0.0219 -2.943 -1.050 -0.982 -0.4829 0.8757 0.0000 - 2 C(13) Bbb -0.0107 -1.441 -0.514 -0.481 0.8757 0.4829 -0.0000 - Bcc 0.0327 4.384 1.564 1.462 0.0000 0.0000 1.0000 - - Baa -0.0089 -1.190 -0.424 -0.397 -0.1852 0.9827 -0.0000 - 3 C(13) Bbb -0.0010 -0.133 -0.047 -0.044 -0.0000 0.0000 1.0000 - Bcc 0.0099 1.323 0.472 0.441 0.9827 0.1852 0.0000 - - Baa -0.0055 -2.955 -1.054 -0.986 0.7462 -0.6657 0.0000 - 4 H(1) Bbb -0.0021 -1.133 -0.404 -0.378 -0.0000 0.0000 1.0000 - Bcc 0.0077 4.088 1.459 1.364 0.6657 0.7462 -0.0000 - - Baa -0.0018 -0.977 -0.349 -0.326 0.0000 0.0000 1.0000 - 5 H(1) Bbb -0.0009 -0.465 -0.166 -0.155 -0.0035 1.0000 -0.0000 - Bcc 0.0027 1.442 0.514 0.481 1.0000 0.0035 -0.0000 - - Baa -0.0063 -3.367 -1.201 -1.123 0.1140 0.9935 -0.0000 - 6 H(1) Bbb -0.0025 -1.336 -0.477 -0.446 -0.0000 0.0000 1.0000 - Bcc 0.0088 4.702 1.678 1.569 0.9935 -0.1140 0.0000 - - Baa -0.0059 -3.136 -1.119 -1.046 0.3370 -0.3779 0.8623 - 7 H(1) Bbb 0.0016 0.828 0.295 0.276 -0.5399 0.6728 0.5058 - Bcc 0.0043 2.308 0.824 0.770 0.7714 0.6360 -0.0227 - - Baa -0.0056 -3.012 -1.075 -1.005 -0.0805 0.8311 0.5503 - 8 H(1) Bbb 0.0016 0.858 0.306 0.286 0.4351 -0.4675 0.7695 - Bcc 0.0040 2.154 0.768 0.718 0.8968 0.3014 -0.3240 - - Baa -0.0056 -3.012 -1.075 -1.005 -0.0805 0.8311 -0.5503 - 9 H(1) Bbb 0.0016 0.858 0.306 0.286 -0.4351 0.4675 0.7695 - Bcc 0.0040 2.154 0.768 0.718 0.8968 0.3014 0.3240 - - Baa -0.0059 -3.136 -1.119 -1.046 -0.3370 0.3779 0.8623 - 10 H(1) Bbb 0.0016 0.828 0.295 0.276 -0.5399 0.6728 -0.5058 - Bcc 0.0043 2.308 0.824 0.770 0.7714 0.6360 0.0227 - - - --------------------------------------------------------------------------------- - - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Sat Jun 26 11:35:55 2021, MaxMem= 3355443200 cpu: 4.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral second derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 11:35:56 2021, MaxMem= 3355443200 cpu: 6.8 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 11:35:56 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral second derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 100127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 11:36:11 2021, MaxMem= 3355443200 cpu: 146.8 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-8.05139051D-02 1.00368402D-01-2.27354174D-06 - Polarizability= 5.14152009D+01-7.64500522D+00 4.49755070D+01 - -2.29914699D-05 6.40046322D-06 3.69442273D+01 - Full mass-weighted force constant matrix: - Low frequencies ----1580.3710 -6.0965 -0.3607 -0.0004 0.0002 0.0004 - Low frequencies --- 3.9843 123.4301 399.6399 - ****** 1 imaginary frequencies (negative Signs) ****** - Diagonal vibrational polarizability: - 2.4524968 7.2315833 20.3102434 - Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering - activities (A**4/AMU), depolarization ratios for plane and unpolarized - incident light, reduced masses (AMU), force constants (mDyne/A), - and normal coordinates: - 1 2 3 - A A A - Frequencies -- -1580.3710 123.4297 399.6399 - Red. masses -- 1.0200 1.1684 1.7785 - Frc consts -- 1.5009 0.0105 0.1674 - IR Inten -- 79.7954 3.6428 1.2264 - Atom AN X Y Z X Y Z X Y Z - 1 6 0.00 0.00 0.00 -0.00 -0.00 0.08 0.15 0.06 -0.00 - 2 6 0.00 -0.00 -0.00 -0.00 0.00 -0.09 -0.01 -0.17 0.00 - 3 6 -0.00 -0.00 0.03 0.00 -0.00 0.02 -0.12 0.03 0.00 - 4 1 -0.00 -0.00 -0.02 -0.00 0.00 -0.34 -0.04 -0.17 -0.00 - 5 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.39 -0.00 - 6 1 0.00 0.00 -0.00 -0.00 -0.00 0.30 0.52 0.06 0.00 - 7 1 -0.11 -0.35 0.22 -0.17 0.25 0.30 0.03 0.27 0.02 - 8 1 0.27 -0.26 -0.42 -0.26 0.23 -0.30 -0.40 0.09 -0.01 - 9 1 -0.27 0.26 -0.42 0.26 -0.23 -0.30 -0.40 0.09 0.01 - 10 1 0.11 0.35 0.22 0.17 -0.25 0.30 0.03 0.27 -0.02 - 4 5 6 - A A A - Frequencies -- 512.0888 688.3484 801.8486 - Red. masses -- 1.2059 1.1672 1.5272 - Frc consts -- 0.1863 0.3258 0.5785 - IR Inten -- 14.9541 110.0901 39.0768 - Atom AN X Y Z X Y Z X Y Z - 1 6 -0.00 -0.00 -0.04 -0.00 -0.00 0.02 0.03 -0.03 0.00 - 2 6 0.00 0.00 0.11 0.00 0.00 -0.07 0.01 -0.03 -0.00 - 3 6 0.00 -0.00 0.07 0.00 -0.00 0.10 -0.11 0.18 0.00 - 4 1 0.00 0.00 -0.32 -0.00 0.00 0.19 0.22 -0.04 0.00 - 5 1 0.00 -0.00 -0.50 0.00 -0.00 0.41 -0.07 0.17 0.00 - 6 1 -0.00 -0.00 0.28 -0.00 -0.00 -0.33 0.27 -0.03 -0.00 - 7 1 0.32 0.03 -0.29 0.08 -0.12 -0.24 -0.11 -0.42 -0.16 - 8 1 -0.08 0.01 -0.29 -0.45 -0.15 -0.19 0.29 -0.29 0.13 - 9 1 0.08 -0.01 -0.29 0.45 0.15 -0.19 0.29 -0.29 -0.13 - 10 1 -0.32 -0.03 -0.29 -0.08 0.12 -0.24 -0.11 -0.42 0.16 - 7 8 9 - A A A - Frequencies -- 897.8773 924.7993 928.9709 - Red. masses -- 1.9351 1.1109 1.2733 - Frc consts -- 0.9192 0.5598 0.6474 - IR Inten -- 39.9012 66.6989 35.5651 - Atom AN X Y Z X Y Z X Y Z - 1 6 0.14 0.00 0.00 0.05 0.05 -0.00 0.00 0.00 0.13 - 2 6 0.11 0.09 0.00 0.03 0.03 -0.00 0.00 0.00 0.04 - 3 6 -0.19 -0.09 -0.00 -0.05 0.02 0.00 -0.00 0.00 -0.08 - 4 1 0.14 0.10 -0.00 -0.18 0.04 0.00 -0.00 0.00 -0.12 - 5 1 0.32 -0.34 -0.00 0.22 -0.28 0.00 0.00 -0.00 -0.64 - 6 1 -0.16 -0.00 0.00 -0.32 0.05 0.00 -0.00 0.00 -0.57 - 7 1 -0.53 -0.06 0.08 0.29 -0.12 -0.11 -0.17 -0.07 0.06 - 8 1 0.00 0.17 -0.07 -0.34 -0.35 0.11 -0.23 -0.16 0.05 - 9 1 0.00 0.17 0.07 -0.34 -0.35 -0.11 0.23 0.16 0.05 - 10 1 -0.53 -0.06 -0.08 0.29 -0.12 0.11 0.17 0.07 0.06 - 10 11 12 - A A A - Frequencies -- 956.7273 1004.1095 1134.8074 - Red. masses -- 1.5986 1.0583 1.5800 - Frc consts -- 0.8621 0.6287 1.1988 - IR Inten -- 8.1745 14.7808 1.9471 - Atom AN X Y Z X Y Z X Y Z - 1 6 0.00 0.00 -0.11 0.00 0.00 0.02 -0.07 -0.08 -0.00 - 2 6 0.00 0.00 0.16 -0.00 -0.00 -0.06 0.08 0.16 0.00 - 3 6 -0.00 0.00 -0.12 -0.00 0.00 -0.01 -0.01 -0.08 0.00 - 4 1 -0.00 0.00 -0.14 -0.00 -0.00 0.76 0.47 0.16 0.00 - 5 1 0.00 -0.00 0.27 0.00 -0.00 -0.41 -0.28 0.36 -0.00 - 6 1 -0.00 0.00 0.45 -0.00 0.00 0.45 0.42 -0.07 0.00 - 7 1 -0.26 -0.12 0.08 -0.05 -0.06 -0.02 0.05 -0.06 0.01 - 8 1 -0.40 -0.26 0.06 -0.11 -0.03 -0.03 -0.36 -0.15 0.01 - 9 1 0.40 0.26 0.06 0.11 0.03 -0.03 -0.36 -0.15 -0.01 - 10 1 0.26 0.12 0.08 0.05 0.06 -0.02 0.05 -0.06 -0.01 - 13 14 15 - A A A - Frequencies -- 1309.4219 1318.2677 1334.8997 - Red. masses -- 1.0299 1.2460 1.3823 - Frc consts -- 1.0404 1.2758 1.4513 - IR Inten -- 8.9863 0.2202 3.4888 - Atom AN X Y Z X Y Z X Y Z - 1 6 -0.00 -0.00 0.00 0.03 -0.09 -0.00 -0.01 0.07 0.00 - 2 6 0.00 0.00 -0.03 0.00 0.05 -0.00 -0.01 -0.08 -0.00 - 3 6 -0.00 -0.00 -0.04 0.08 0.06 -0.00 0.14 0.05 -0.00 - 4 1 0.00 0.00 0.05 -0.78 0.07 -0.00 0.43 -0.10 0.00 - 5 1 -0.00 0.00 0.03 -0.00 -0.01 0.00 -0.03 0.06 0.00 - 6 1 0.00 -0.00 -0.00 0.30 -0.09 -0.00 -0.35 0.08 0.00 - 7 1 0.42 0.26 0.30 -0.26 -0.15 0.09 -0.36 -0.23 0.15 - 8 1 -0.04 -0.39 0.03 -0.19 0.00 0.04 -0.33 -0.03 0.03 - 9 1 0.04 0.39 0.03 -0.19 0.00 -0.04 -0.33 -0.03 -0.03 - 10 1 -0.42 -0.26 0.30 -0.26 -0.15 -0.09 -0.36 -0.23 -0.15 - 16 17 18 - A A A - Frequencies -- 1445.3535 1699.6320 1716.1560 - Red. masses -- 1.1959 3.4753 1.0786 - Frc consts -- 1.4720 5.9150 1.8716 - IR Inten -- 1.5909 47.9506 5.2998 - Atom AN X Y Z X Y Z X Y Z - 1 6 0.02 -0.03 -0.00 0.28 -0.16 0.00 0.05 -0.03 0.00 - 2 6 0.12 -0.02 0.00 -0.32 0.13 0.00 -0.05 0.03 0.00 - 3 6 -0.04 -0.00 -0.00 0.04 0.01 0.00 0.01 -0.01 -0.00 - 4 1 -0.29 -0.01 0.00 0.29 0.15 0.00 0.07 0.03 -0.00 - 5 1 -0.34 0.63 -0.00 0.05 0.38 0.00 0.00 0.07 -0.00 - 6 1 -0.62 -0.02 -0.00 -0.38 -0.19 -0.00 -0.07 -0.04 0.00 - 7 1 -0.00 0.01 -0.03 0.16 -0.16 -0.08 -0.12 0.33 0.30 - 8 1 0.05 0.01 -0.00 -0.07 0.13 -0.31 0.11 -0.32 0.40 - 9 1 0.05 0.01 0.00 -0.07 0.13 0.31 0.11 -0.32 -0.40 - 10 1 -0.00 0.01 0.03 0.16 -0.16 0.08 -0.12 0.33 -0.30 - 19 20 21 - A A A - Frequencies -- 1870.5676 1925.5011 2446.7174 - Red. masses -- 1.0418 1.0395 1.0316 - Frc consts -- 2.1477 2.2708 3.6386 - IR Inten -- 450.6590 460.6368 54.0224 - Atom AN X Y Z X Y Z X Y Z - 1 6 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 - 2 6 -0.02 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 - 3 6 0.03 -0.04 -0.00 -0.00 0.00 -0.05 0.05 0.00 0.00 - 4 1 0.03 -0.00 -0.00 -0.00 0.00 -0.02 -0.00 0.01 0.00 - 5 1 0.00 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 - 6 1 -0.02 -0.01 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 - 7 1 -0.06 -0.01 -0.44 0.35 -0.42 0.25 -0.27 0.29 -0.42 - 8 1 -0.06 0.25 0.49 -0.16 0.33 0.07 0.01 -0.31 -0.26 - 9 1 -0.06 0.25 -0.49 0.16 -0.33 0.07 0.01 -0.31 0.26 - 10 1 -0.06 -0.01 0.44 -0.35 0.42 0.25 -0.27 0.29 0.42 - 22 23 24 - A A A - Frequencies -- 3125.6747 3147.1394 3211.7262 - Red. masses -- 1.0595 1.0917 1.1150 - Frc consts -- 6.0985 6.3706 6.7762 - IR Inten -- 8.4206 7.6202 17.6308 - Atom AN X Y Z X Y Z X Y Z - 1 6 -0.05 0.04 -0.00 -0.00 0.02 0.00 -0.06 -0.08 -0.00 - 2 6 0.01 0.01 0.00 0.00 -0.08 -0.00 0.00 -0.02 -0.00 - 3 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 - 4 1 -0.01 -0.16 -0.00 0.02 0.97 0.00 0.00 0.17 0.00 - 5 1 0.54 0.29 0.00 -0.04 -0.02 -0.00 0.71 0.35 0.00 - 6 1 -0.01 -0.77 -0.00 0.00 -0.23 -0.00 -0.01 0.58 0.00 - 7 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 - 8 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 - 9 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 - 10 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 - - ------------------- - - Thermochemistry - - ------------------- - Temperature 298.150 Kelvin. Pressure 1.00000 Atm. - Atom 1 has atomic number 6 and mass 12.00000 - Atom 2 has atomic number 6 and mass 12.00000 - Atom 3 has atomic number 6 and mass 12.00000 - Atom 4 has atomic number 1 and mass 1.00783 - Atom 5 has atomic number 1 and mass 1.00783 - Atom 6 has atomic number 1 and mass 1.00783 - Atom 7 has atomic number 1 and mass 1.00783 - Atom 8 has atomic number 1 and mass 1.00783 - Atom 9 has atomic number 1 and mass 1.00783 - Atom 10 has atomic number 1 and mass 1.00783 - Molecular mass: 43.05478 amu. - Principal axes and moments of inertia in atomic units: - 1 2 3 - Eigenvalues -- 46.53229 205.19411 233.03847 - X 0.99999 0.00396 -0.00000 - Y -0.00396 0.99999 -0.00000 - Z 0.00000 0.00000 1.00000 - This molecule is an asymmetric top. - Rotational symmetry number 1. - Rotational temperatures (Kelvin) 1.86137 0.42211 0.37167 - Rotational constants (GHZ): 38.78470 8.79529 7.74439 - 1 imaginary frequencies ignored. - Zero-point vibrational energy 196927.5 (Joules/Mol) - 47.06680 (Kcal/Mol) - Warning -- explicit consideration of 3 degrees of freedom as - vibrations may cause significant error - Vibrational temperatures: 177.59 574.99 736.78 990.38 1153.68 - (Kelvin) 1291.84 1330.58 1336.58 1376.52 1444.69 - 1632.73 1883.96 1896.69 1920.62 2079.54 - 2445.39 2469.16 2691.33 2770.36 3520.28 - 4497.14 4528.03 4620.95 - - Zero-point correction= 0.075006 (Hartree/Particle) - Thermal correction to Energy= 0.079546 - Thermal correction to Enthalpy= 0.080490 - Thermal correction to Gibbs Free Energy= 0.048739 - Sum of electronic and zero-point Energies= -118.297454 - Sum of electronic and thermal Energies= -118.292914 - Sum of electronic and thermal Enthalpies= -118.291970 - Sum of electronic and thermal Free Energies= -118.323721 - - E (Thermal) CV S - KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin - Total 49.916 15.182 66.826 - Electronic 0.000 0.000 1.377 - Translational 0.889 2.981 37.206 - Rotational 0.889 2.981 22.325 - Vibrational 48.138 9.220 5.918 - Vibration 1 0.610 1.929 3.046 - Vibration 2 0.766 1.471 0.964 - Vibration 3 0.867 1.223 0.629 - Q Log10(Q) Ln(Q) - Total Bot 0.381721D-22 -22.418254 -51.619938 - Total V=0 0.120756D+13 12.081907 27.819619 - Vib (Bot) 0.101791D-33 -33.992291 -78.270143 - Vib (Bot) 1 0.165433D+01 0.218621 0.503394 - Vib (Bot) 2 0.446110D+00 -0.350558 -0.807190 - Vib (Bot) 3 0.317487D+00 -0.498274 -1.147318 - Vib (V=0) 0.322010D+01 0.507870 1.169414 - Vib (V=0) 1 0.222824D+01 0.347961 0.801210 - Vib (V=0) 2 0.117009D+01 0.068217 0.157077 - Vib (V=0) 3 0.109228D+01 0.038335 0.088269 - Electronic 0.200000D+01 0.301030 0.693147 - Translational 0.111042D+08 7.045487 16.222834 - Rotational 0.168857D+05 4.227520 9.734224 - - TS0 - IR Spectrum - - 3 33 2 1 1 11 1 111 1 1 - 2 11 4 9 8 77 4 333 1 09998 8 6 5 4 1 - 1 42 4 2 7 10 4 310 3 05229 0 8 1 0 2 - 2 76 7 6 1 60 5 589 5 47958 2 8 2 0 3 - - X XX X X X XX X XXX X XXXXX X X X X X - X X X X XXX X X - X X X X - X X X - X X X - X X - X X - X X - X X - X X - X X - X X - X X - X X - X X - X X - X X - X X - X X - X X - - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000000185 0.000000202 0.000000081 - 2 6 -0.000000068 0.000000102 0.000000055 - 3 6 -0.000000268 0.000000225 -0.000000128 - 4 1 -0.000000142 0.000000157 -0.000000002 - 5 1 -0.000000051 0.000000069 0.000000177 - 6 1 0.000000041 -0.000000039 0.000000043 - 7 1 0.000000331 -0.000000122 -0.000000082 - 8 1 0.000000143 0.000000018 0.000000045 - 9 1 0.000000135 -0.000000100 -0.000000092 - 10 1 0.000000065 -0.000000513 -0.000000097 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000000513 RMS 0.000000163 - Force constants in Cartesian coordinates: - 1 2 3 4 5 - 1 0.435619D+00 - 2 -0.370103D+00 0.520933D+00 - 3 0.232894D-01 0.181206D-01 0.631889D+00 - 4 -0.274320D+00 0.251859D+00 0.685994D-02 0.447233D+00 - 5 0.251810D+00 -0.334044D+00 -0.126367D-01 -0.344960D+00 0.532751D+00 - 6 0.627598D-02 -0.119814D-01 -0.109297D+00 -0.163639D-01 0.545144D-01 - 7 -0.807934D-02 0.126094D-01 -0.210649D-01 -0.950182D-01 0.265032D-01 - 8 0.140547D-01 -0.907536D-02 0.234487D-01 0.269473D-01 -0.945964D-01 - 9 -0.382796D-02 0.410523D-02 0.245811D-02 -0.405937D-01 0.371826D-01 - 10 -0.154359D-02 0.108499D-01 0.199689D-01 -0.659105D-01 0.397905D-01 - 11 0.909594D-02 -0.548898D-02 -0.228278D-01 0.398834D-01 -0.879936D-01 - 12 -0.948431D-03 0.645888D-03 0.164219D-02 0.672553D-01 -0.947484D-01 - 13 -0.854876D-01 0.509306D-01 -0.914609D-01 -0.484066D-02 0.766225D-02 - 14 0.506507D-01 -0.830788D-01 0.838591D-01 0.949620D-02 -0.538729D-02 - 15 -0.947991D-01 0.876053D-01 -0.257234D+00 0.243027D-02 -0.272452D-02 - 16 -0.670802D-01 0.423501D-01 0.661736D-01 -0.161633D-02 0.100855D-01 - 17 0.425955D-01 -0.899278D-01 -0.935050D-01 0.835125D-02 -0.541107D-02 - 18 0.691006D-01 -0.967898D-01 -0.263799D+00 -0.710820D-03 0.340027D-03 - 19 -0.567835D-03 0.150812D-02 0.697110D-03 -0.839992D-02 -0.314452D-02 - 20 0.721192D-03 -0.647687D-03 0.956427D-03 0.107138D-01 -0.285343D-02 - 21 -0.423605D-03 0.131373D-02 -0.319381D-02 -0.235094D-01 0.144576D-02 - 22 0.973003D-03 -0.774285D-03 -0.150407D-02 -0.320041D-02 -0.301550D-02 - 23 0.459477D-03 0.121223D-02 0.175290D-02 0.457180D-02 0.753243D-02 - 24 0.225592D-02 -0.940473D-03 0.180844D-03 -0.427386D-02 -0.854452D-02 - 25 0.109372D-02 0.117283D-03 -0.166326D-02 0.794499D-02 0.327962D-02 - 26 -0.606954D-03 0.960611D-03 0.169876D-02 -0.318334D-02 -0.261876D-02 - 27 0.653375D-03 -0.242708D-02 0.311793D-03 0.700289D-02 0.177620D-02 - 28 -0.607679D-03 0.652538D-03 -0.129580D-02 -0.187222D-02 0.119883D-01 - 29 0.132202D-02 -0.843063D-03 -0.867007D-03 -0.368004D-02 -0.737850D-02 - 30 -0.157619D-02 0.347965D-03 -0.295857D-02 0.190324D-02 0.233951D-01 - 6 7 8 9 10 - 6 0.572200D+00 - 7 -0.458917D-01 0.223864D+00 - 8 0.431279D-01 -0.757947D-01 0.227333D+00 - 9 -0.167821D+00 0.901777D-01 -0.871745D-01 0.316825D+00 - 10 0.661474D-01 0.644632D-02 -0.198857D-02 -0.125484D-01 0.630760D-01 - 11 -0.935051D-01 -0.392608D-03 0.706717D-02 0.121013D-01 -0.502187D-01 - 12 -0.265258D+00 0.648566D-02 -0.925895D-02 -0.180104D-01 -0.707033D-01 - 13 -0.194418D-01 0.506508D-02 0.762532D-02 0.103365D-02 -0.382473D-02 - 14 0.218205D-01 0.754433D-02 0.314628D-02 -0.202942D-02 -0.433323D-02 - 15 0.347267D-02 0.675674D-04 -0.945271D-03 0.141371D-02 0.137825D-03 - 16 0.199730D-01 -0.291944D-02 -0.355007D-02 0.150659D-02 0.405421D-02 - 17 -0.228715D-01 -0.371565D-02 -0.211421D-02 -0.105485D-02 0.812046D-02 - 18 0.420464D-03 -0.467810D-03 0.116085D-02 0.138807D-02 -0.676950D-03 - 19 -0.463212D-03 -0.998087D-01 0.156083D-01 -0.197760D-01 0.887951D-04 - 20 -0.850270D-03 0.616593D-02 -0.488765D-02 0.178968D-01 -0.355555D-03 - 21 0.335113D-02 0.274785D-01 0.149947D-01 -0.320874D-01 0.552031D-04 - 22 -0.593761D-02 -0.316010D-02 0.141741D-01 -0.210760D-01 -0.123035D-02 - 23 0.294525D-02 0.626597D-02 -0.223574D-01 -0.221750D-01 -0.353841D-03 - 24 -0.187118D-01 -0.116479D-01 0.234371D-01 -0.363873D-01 -0.368290D-02 - 25 -0.474109D-02 -0.197634D-01 0.109744D-01 0.222503D-01 -0.162153D-02 - 26 0.533279D-02 0.157444D-01 -0.357757D-02 0.146211D-01 -0.576472D-03 - 27 -0.197057D-01 -0.246120D-01 0.110192D-01 -0.385621D-01 0.792426D-03 - 28 0.442932D-03 -0.662674D-02 -0.805080D-02 -0.171463D-01 0.465428D-03 - 29 0.146742D-02 0.506968D-02 -0.100938D+00 0.265267D-01 -0.934492D-03 - 30 0.134817D-02 -0.205252D-01 -0.198097D-01 -0.292167D-01 0.509820D-03 - 11 12 13 14 15 - 11 0.884300D-01 - 12 0.100956D+00 0.281359D+00 - 13 -0.430606D-02 0.461755D-03 0.839748D-01 - 14 -0.281457D-02 0.226706D-03 -0.596130D-01 0.822015D-01 - 15 0.590217D-03 0.118731D-02 0.102241D+00 -0.943513D-01 0.266327D+00 - 16 0.811705D-02 -0.717419D-03 0.527217D-02 -0.455107D-02 -0.100981D-01 - 17 0.222675D-02 -0.156174D-04 -0.304157D-02 0.621019D-02 0.984747D-02 - 18 -0.610308D-04 0.155302D-02 0.790463D-02 -0.103553D-01 -0.157353D-01 - 19 -0.939732D-03 -0.575087D-04 0.742316D-03 0.898908D-03 -0.103960D-03 - 20 0.546275D-03 -0.380834D-03 -0.448078D-03 -0.105123D-02 0.306951D-03 - 21 -0.448575D-03 0.458385D-03 0.811895D-03 0.155832D-02 0.281354D-04 - 22 -0.693577D-03 -0.800121D-04 0.175725D-03 0.242906D-03 0.348608D-03 - 23 -0.139286D-02 0.214294D-02 0.240506D-05 0.508186D-04 0.185094D-04 - 24 -0.333693D-03 -0.156889D-02 0.327862D-03 0.212449D-03 0.120758D-03 - 25 -0.177868D-03 -0.210883D-02 0.546370D-04 -0.157297D-04 -0.507854D-04 - 26 -0.821081D-03 0.325622D-03 0.205651D-03 0.975915D-04 -0.360653D-03 - 27 0.358967D-02 -0.174944D-02 -0.258226D-03 -0.298552D-03 0.195053D-03 - 28 -0.367910D-03 0.412749D-03 -0.113176D-02 -0.320003D-03 -0.173484D-03 - 29 0.240855D-03 0.106544D-03 0.982479D-03 0.625492D-03 0.133167D-04 - 30 -0.611144D-04 0.387190D-03 -0.162003D-02 -0.642473D-03 0.225496D-03 - 16 17 18 19 20 - 16 0.628315D-01 - 17 -0.512964D-01 0.892699D-01 - 18 -0.758704D-01 0.106314D+00 0.275287D+00 - 19 -0.450713D-03 -0.102482D-02 0.201434D-04 0.132005D+00 - 20 0.461899D-03 0.694326D-03 -0.236194D-04 -0.651422D-02 0.472523D-01 - 21 -0.573456D-03 -0.159831D-03 0.766262D-04 -0.921059D-02 0.109209D-01 - 22 -0.538937D-03 0.242247D-03 0.317725D-03 -0.200882D-02 0.160128D-01 - 23 -0.670928D-03 -0.167833D-03 -0.376266D-03 0.440296D-01 -0.128722D-01 - 24 -0.708782D-03 0.636646D-04 0.431602D-03 0.281636D-01 -0.212271D-01 - 25 -0.186258D-03 -0.614517D-03 0.436738D-03 0.103809D-01 0.382922D-02 - 26 0.180488D-03 -0.452674D-03 -0.310348D-03 -0.707147D-02 -0.352704D-02 - 27 0.541628D-04 0.831003D-03 0.363722D-03 0.123756D-01 -0.609143D-02 - 28 0.634009D-03 0.383511D-03 -0.538452D-04 -0.319806D-01 -0.305871D-01 - 29 -0.112658D-02 -0.327525D-03 0.101343D-03 -0.433501D-01 -0.226536D-01 - 30 0.260813D-03 0.550577D-03 0.137619D-04 -0.116452D-01 -0.150781D-02 - 21 22 23 24 25 - 21 0.316129D-01 - 22 0.145654D-01 0.472537D-01 - 23 -0.459094D-01 0.102852D-01 0.396075D-01 - 24 -0.233117D-01 -0.169127D-02 0.221780D-01 0.575353D-01 - 25 -0.183383D-01 -0.353151D-01 -0.718679D-01 -0.136698D-01 0.384765D-01 - 26 -0.168707D-02 -0.302810D-01 -0.225264D-01 -0.197779D-02 0.964973D-02 - 27 0.645217D-02 0.100753D-01 0.222890D-01 0.163706D-01 -0.210359D-01 - 28 0.914428D-02 -0.294868D-02 0.727828D-02 0.492711D-02 -0.106442D-02 - 29 0.179715D-01 -0.619291D-02 0.109138D-01 -0.128675D-01 0.448257D-01 - 30 0.166137D-01 0.498188D-02 0.171341D-01 0.534057D-02 0.389208D-01 - 26 27 28 29 30 - 26 0.454438D-01 - 27 0.440231D-02 0.604739D-01 - 28 0.159390D-01 0.149523D-01 0.451326D-01 - 29 -0.129784D-01 -0.350903D-01 0.308420D-02 0.133339D+00 - 30 -0.220447D-01 -0.241501D-01 -0.112099D-01 0.263805D-02 0.323965D-01 - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Force constants in internal coordinates: - 1 2 3 4 5 - 1 0.627675D+00 - 2 0.568108D-02 0.356728D+00 - 3 0.715629D-02 0.201155D-02 0.351816D+00 - 4 0.163517D-01 -0.758764D-03 0.884624D-03 0.296993D+00 - 5 0.745097D-02 0.832130D-03 -0.317314D-03 0.450983D-02 0.349685D+00 - 6 0.845327D-03 0.110951D-03 -0.304771D-03 0.507455D-03 0.474769D-03 - 7 -0.507037D-03 -0.166599D-03 0.381083D-03 0.752848D-02 -0.774896D-03 - 8 -0.507057D-03 -0.166586D-03 0.381061D-03 0.752849D-02 -0.774942D-03 - 9 0.845325D-03 0.110944D-03 -0.304759D-03 0.507544D-03 0.474765D-03 - 10 0.113690D-01 0.534272D-02 -0.125866D-01 0.483714D-02 -0.305629D-02 - 11 0.998827D-02 -0.117184D-01 0.675099D-02 -0.439245D-02 0.409599D-02 - 12 -0.213573D-01 0.637573D-02 0.583561D-02 -0.444694D-03 -0.103970D-02 - 13 0.143900D-01 0.455491D-02 -0.419471D-02 0.171688D-01 -0.117424D-01 - 14 0.100951D-01 -0.305692D-02 0.481976D-02 -0.254137D-01 0.672740D-02 - 15 -0.244851D-01 -0.149799D-02 -0.625048D-03 0.824484D-02 0.501498D-02 - 16 0.483736D-02 0.703371D-03 -0.436239D-03 0.716628D-02 -0.102347D-02 - 17 -0.453079D-02 -0.553161D-03 0.974691D-03 0.110634D-01 0.181767D-02 - 18 -0.453080D-02 -0.553156D-03 0.974686D-03 0.110632D-01 0.181762D-02 - 19 0.483737D-02 0.703373D-03 -0.436242D-03 0.716639D-02 -0.102351D-02 - 20 -0.243755D-03 0.123723D-03 -0.256773D-03 -0.405793D-02 -0.904573D-04 - 21 -0.339120D-03 -0.152840D-03 -0.530712D-03 -0.182033D-01 -0.786058D-03 - 22 -0.161976D-02 -0.487537D-03 0.143796D-03 -0.524968D-02 0.241743D-03 - 23 0.162334D-02 0.512913D-04 -0.214310D-03 -0.700634D-02 -0.906399D-03 - 24 -0.339151D-03 -0.152837D-03 -0.530713D-03 -0.182036D-01 -0.786078D-03 - 25 -0.243771D-03 0.123718D-03 -0.256768D-03 -0.405790D-02 -0.904345D-04 - 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 28 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 30 0.490966D-03 -0.640835D-04 -0.454978D-04 -0.804714D-03 -0.158151D-03 - 31 0.590232D-03 0.153177D-03 -0.201470D-03 0.238794D-03 -0.958877D-04 - 32 -0.590237D-03 -0.153180D-03 0.201473D-03 -0.238821D-03 0.958976D-04 - 33 -0.490960D-03 0.640820D-04 0.455001D-04 0.804694D-03 0.158151D-03 - 34 0.490958D-03 -0.640831D-04 -0.454990D-04 -0.804706D-03 -0.158158D-03 - 35 0.590224D-03 0.153178D-03 -0.201472D-03 0.238802D-03 -0.958953D-04 - 36 -0.590245D-03 -0.153179D-03 0.201472D-03 -0.238813D-03 0.958899D-04 - 37 -0.490968D-03 0.640824D-04 0.454990D-04 0.804702D-03 0.158144D-03 - 6 7 8 9 10 - 6 0.132060D+00 - 7 0.588019D-01 0.707369D-01 - 8 -0.121866D-02 0.746463D-01 0.707348D-01 - 9 0.474737D-01 -0.121856D-02 0.588026D-01 0.132058D+00 - 10 0.319817D-03 -0.246230D-03 -0.246247D-03 0.319839D-03 0.790521D-01 - 11 -0.601993D-03 0.734383D-03 0.734382D-03 -0.602011D-03 -0.438394D-01 - 12 0.282176D-03 -0.488153D-03 -0.488135D-03 0.282172D-03 -0.352127D-01 - 13 -0.218592D-02 -0.191802D-02 -0.191789D-02 -0.218598D-02 0.103860D-01 - 14 0.165695D-02 0.408374D-03 0.408352D-03 0.165697D-02 -0.880576D-02 - 15 0.528970D-03 0.150965D-02 0.150954D-02 0.529011D-03 -0.158026D-02 - 16 0.970386D-02 -0.187032D-01 0.131021D-01 -0.172997D-01 0.102963D-02 - 17 -0.107574D-01 0.844261D-02 -0.133345D-01 0.136966D-01 -0.348255D-03 - 18 0.136968D-01 -0.133344D-01 0.844244D-02 -0.107573D-01 -0.348246D-03 - 19 -0.172996D-01 0.131019D-01 -0.187032D-01 0.970403D-02 0.102964D-02 - 20 0.980243D-02 0.175046D-01 -0.139212D-01 -0.969737D-02 -0.223093D-03 - 21 -0.234003D-01 0.328733D-01 -0.215770D-01 0.273214D-01 -0.681140D-03 - 22 0.140360D-01 -0.113043D-01 -0.113044D-01 0.140360D-01 -0.541602D-03 - 23 -0.111375D-01 0.132747D-01 0.132751D-01 -0.111376D-01 0.199808D-03 - 24 0.273212D-01 -0.215769D-01 0.328737D-01 -0.234004D-01 -0.681135D-03 - 25 -0.969734D-02 -0.139212D-01 0.175047D-01 0.980225D-02 -0.223095D-03 - 26 -0.837782D-03 -0.280408D-04 0.280464D-04 0.837788D-03 0.000000D+00 - 27 -0.651795D-03 -0.555908D-03 0.555909D-03 0.651780D-03 0.000000D+00 - 28 -0.912836D-03 -0.454737D-03 0.454747D-03 0.912837D-03 0.000000D+00 - 29 -0.726850D-03 -0.982605D-03 0.982610D-03 0.726829D-03 0.000000D+00 - 30 0.638762D-03 -0.137417D-01 0.118598D-04 0.123130D-01 -0.130292D-05 - 31 0.115966D-01 0.141742D-02 -0.144730D-01 -0.260833D-03 0.393459D-05 - 32 0.260844D-03 0.144729D-01 -0.141734D-02 -0.115967D-01 -0.393334D-05 - 33 -0.123130D-01 -0.118995D-04 0.137418D-01 -0.638855D-03 0.130891D-05 - 34 0.460105D-03 -0.132346D-01 -0.495198D-03 0.124917D-01 -0.130288D-05 - 35 0.114180D-01 0.192448D-02 -0.149801D-01 -0.821567D-04 0.393464D-05 - 36 0.821867D-04 0.149800D-01 -0.192440D-02 -0.114180D-01 -0.393329D-05 - 37 -0.124917D-01 0.495163D-03 0.132347D-01 -0.460178D-03 0.130896D-05 - 11 12 13 14 15 - 11 0.796628D-01 - 12 -0.358234D-01 0.710360D-01 - 13 -0.890567D-02 -0.148035D-02 0.109246D+00 - 14 0.102850D-01 -0.147922D-02 -0.540232D-01 0.894759D-01 - 15 -0.137931D-02 0.295957D-02 -0.552224D-01 -0.354527D-01 0.906751D-01 - 16 -0.411637D-03 -0.617998D-03 0.723003D-02 -0.349618D-03 -0.688041D-02 - 17 0.664455D-04 0.281809D-03 -0.461961D-02 -0.251479D-02 0.713441D-02 - 18 0.664449D-04 0.281801D-03 -0.461958D-02 -0.251478D-02 0.713436D-02 - 19 -0.411642D-03 -0.617996D-03 0.723003D-02 -0.349604D-03 -0.688043D-02 - 20 -0.267234D-04 0.249817D-03 -0.171357D-02 0.950411D-03 0.763157D-03 - 21 0.344517D-03 0.336623D-03 -0.261117D-02 0.285387D-02 -0.242697D-03 - 22 0.369449D-03 0.172153D-03 -0.305110D-02 0.256517D-03 0.279458D-02 - 23 0.799194D-04 -0.279727D-03 0.334468D-02 0.102070D-02 -0.436538D-02 - 24 0.344522D-03 0.336613D-03 -0.261114D-02 0.285387D-02 -0.242720D-03 - 25 -0.267238D-04 0.249819D-03 -0.171361D-02 0.950410D-03 0.763203D-03 - 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 28 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 30 0.827217D-04 -0.814187D-04 0.395034D-03 0.394989D-04 -0.434532D-03 - 31 -0.659337D-04 0.619992D-04 -0.331170D-03 0.261537D-03 0.696341D-04 - 32 0.659328D-04 -0.619993D-04 0.331131D-03 -0.261510D-03 -0.696199D-04 - 33 -0.827262D-04 0.814174D-04 -0.395079D-03 -0.394579D-04 0.434538D-03 - 34 0.827212D-04 -0.814184D-04 0.395053D-03 0.394815D-04 -0.434536D-03 - 35 -0.659342D-04 0.619995D-04 -0.331151D-03 0.261519D-03 0.696306D-04 - 36 0.659323D-04 -0.619990D-04 0.331150D-03 -0.261528D-03 -0.696233D-04 - 37 -0.827267D-04 0.814177D-04 -0.395060D-03 -0.394753D-04 0.434535D-03 - 16 17 18 19 20 - 16 0.622012D-01 - 17 0.854484D-02 0.592161D-01 - 18 -0.517029D-01 0.823915D-02 0.592158D-01 - 19 0.665755D-02 -0.517030D-01 0.854495D-02 0.622013D-01 - 20 -0.186238D-01 -0.148793D-01 0.107657D-01 0.892598D-02 0.356453D-01 - 21 -0.104777D-01 -0.166042D-01 -0.752872D-02 -0.153378D-01 0.820256D-02 - 22 -0.163272D-01 0.909018D-02 0.909004D-02 -0.163273D-01 -0.124402D-01 - 23 0.106796D-01 -0.176647D-01 -0.176645D-01 0.106798D-01 -0.141413D-01 - 24 -0.153377D-01 -0.752891D-02 -0.166043D-01 -0.104777D-01 0.557590D-02 - 25 0.892583D-02 0.107659D-01 -0.148790D-01 -0.186239D-01 -0.128812D-02 - 26 -0.342651D-02 -0.178224D-02 0.178228D-02 0.342648D-02 0.786793D-03 - 27 -0.204501D-02 -0.141058D-02 0.141061D-02 0.204499D-02 0.450364D-03 - 28 -0.194129D-02 -0.814260D-03 0.814281D-03 0.194126D-02 0.289765D-03 - 29 -0.559790D-03 -0.442595D-03 0.442611D-03 0.559771D-03 -0.466642D-04 - 30 0.952924D-03 -0.180957D-02 -0.566146D-03 0.876698D-03 -0.145446D-01 - 31 0.385815D-02 0.124452D-02 -0.386912D-02 -0.149181D-02 0.139561D-01 - 32 0.149176D-02 0.386914D-02 -0.124455D-02 -0.385818D-02 -0.301125D-02 - 33 -0.876677D-03 0.566206D-03 0.180956D-02 -0.952918D-03 0.155944D-02 - 34 -0.374125D-03 -0.216659D-02 -0.209122D-03 0.220374D-02 -0.142215D-01 - 35 0.253110D-02 0.887501D-03 -0.351210D-02 -0.164771D-03 0.142793D-01 - 36 0.164710D-03 0.351213D-02 -0.887528D-03 -0.253115D-02 -0.268808D-02 - 37 -0.220373D-02 0.209191D-03 0.216659D-02 0.374120D-03 0.188261D-02 - 21 22 23 24 25 - 21 0.180289D-01 - 22 0.685817D-02 0.354849D-01 - 23 0.736050D-02 -0.171290D-02 0.370293D-01 - 24 0.318978D-01 0.685810D-02 0.736056D-02 0.180291D-01 - 25 0.557587D-02 -0.124401D-01 -0.141415D-01 0.820253D-02 0.356453D-01 - 26 0.161978D-02 0.000000D+00 0.000000D+00 -0.161978D-02 -0.786802D-03 - 27 0.616453D-03 0.000000D+00 0.000000D+00 -0.616455D-03 -0.450368D-03 - 28 0.110955D-02 0.000000D+00 0.000000D+00 -0.110954D-02 -0.289769D-03 - 29 0.106227D-03 0.000000D+00 0.000000D+00 -0.106222D-03 0.466655D-04 - 30 -0.824805D-03 0.144788D-01 0.208541D-02 0.931183D-03 -0.155947D-02 - 31 0.525087D-05 -0.203675D-02 -0.146514D-01 -0.215656D-03 0.301125D-02 - 32 0.215665D-03 0.203680D-02 0.146514D-01 -0.523403D-05 -0.139561D-01 - 33 -0.931195D-03 -0.144788D-01 -0.208543D-02 0.824812D-03 0.145447D-01 - 34 0.138976D-03 0.144788D-01 0.208542D-02 -0.325959D-04 -0.188265D-02 - 35 0.969032D-03 -0.203675D-02 -0.146514D-01 -0.117943D-02 0.268807D-02 - 36 0.117945D-02 0.203680D-02 0.146514D-01 -0.969013D-03 -0.142792D-01 - 37 0.325860D-04 -0.144788D-01 -0.208543D-02 -0.138967D-03 0.142215D-01 - 26 27 28 29 30 - 26 0.204478D-01 - 27 0.162128D-01 0.177794D-01 - 28 0.188643D-03 -0.186377D-02 0.180482D-01 - 29 -0.404630D-02 -0.297216D-03 0.159958D-01 0.197448D-01 - 30 -0.157247D-02 0.120127D-02 -0.560488D-03 0.221324D-02 0.131648D-01 - 31 -0.235681D-02 0.616048D-03 -0.112076D-02 0.185210D-02 -0.287625D-02 - 32 -0.235680D-02 0.616052D-03 -0.112075D-02 0.185210D-02 -0.135265D-02 - 33 -0.157247D-02 0.120127D-02 -0.560487D-03 0.221325D-02 -0.291617D-02 - 34 0.249557D-02 -0.303549D-03 0.141104D-02 -0.138808D-02 0.105004D-01 - 35 0.171123D-02 -0.888767D-03 0.850765D-03 -0.174923D-02 -0.554066D-02 - 36 0.171124D-02 -0.888762D-03 0.850771D-03 -0.174923D-02 -0.401706D-02 - 37 0.249557D-02 -0.303549D-03 0.141104D-02 -0.138808D-02 -0.558059D-02 - 31 32 33 34 35 - 31 0.139786D-01 - 32 -0.306358D-02 0.139786D-01 - 33 -0.135265D-02 -0.287626D-02 0.131648D-01 - 34 -0.573194D-02 -0.420833D-02 -0.558059D-02 0.131892D-01 - 35 0.111229D-01 -0.591926D-02 -0.401706D-02 -0.304314D-02 0.136204D-01 - 36 -0.591927D-02 0.111229D-01 -0.554067D-02 -0.151954D-02 -0.342174D-02 - 37 -0.420834D-02 -0.573194D-02 0.105004D-01 -0.289179D-02 -0.151954D-02 - 36 37 - 36 0.136204D-01 - 37 -0.304315D-02 0.131892D-01 - Leave Link 716 at Sat Jun 26 11:36:11 2021, MaxMem= 3355443200 cpu: 0.2 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Red2BG is reusing G-inverse. - Internal Forces: Max 0.000000473 RMS 0.000000130 - Search for a saddle point. - Step number 1 out of a maximum of 2 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Second derivative matrix not updated -- analytic derivatives used. - ITU= 0 - Eigenvalues --- -0.11748 0.00084 0.01364 0.01683 0.02268 - Eigenvalues --- 0.03167 0.03866 0.06999 0.07525 0.09624 - Eigenvalues --- 0.10362 0.10600 0.11165 0.12511 0.12903 - Eigenvalues --- 0.14498 0.14867 0.16883 0.22526 0.30864 - Eigenvalues --- 0.35100 0.35283 0.35799 0.63232 - Eigenvectors required to have negative eigenvalues: - R8 R7 A15 A12 R9 - 1 -0.44244 0.44243 0.38995 -0.38995 0.27102 - R6 A10 A7 A9 A8 - 1 -0.27102 -0.19666 0.19666 0.19251 -0.19251 - Angle between quadratic step and forces= 67.95 degrees. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000000 - Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 8.38D-06 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.50945 0.00000 0.00000 0.00000 0.00000 2.50945 - R2 2.04827 -0.00000 0.00000 -0.00000 -0.00000 2.04827 - R3 2.05244 -0.00000 0.00000 -0.00000 -0.00000 2.05244 - R4 2.85796 0.00000 0.00000 0.00000 0.00000 2.85796 - R5 2.05292 -0.00000 0.00000 -0.00000 -0.00000 2.05292 - R6 2.21791 0.00000 0.00000 0.00000 0.00000 2.21791 - R7 2.29052 0.00000 0.00000 -0.00000 -0.00000 2.29052 - R8 2.29052 -0.00000 0.00000 -0.00000 -0.00000 2.29052 - R9 2.21791 0.00000 0.00000 0.00000 0.00000 2.21791 - A1 2.12235 -0.00000 0.00000 -0.00000 -0.00000 2.12235 - A2 2.12067 0.00000 0.00000 0.00000 0.00000 2.12067 - A3 2.04016 -0.00000 0.00000 -0.00000 -0.00000 2.04016 - A4 2.16847 0.00000 0.00000 0.00000 0.00000 2.16848 - A5 2.09534 -0.00000 0.00000 -0.00000 -0.00000 2.09534 - A6 2.01937 -0.00000 0.00000 -0.00000 -0.00000 2.01937 - A7 1.84077 0.00000 0.00000 0.00000 0.00000 1.84077 - A8 1.89378 -0.00000 0.00000 0.00000 0.00000 1.89378 - A9 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 - A10 1.84076 0.00000 0.00000 0.00000 0.00000 1.84077 - A11 1.48733 -0.00000 0.00000 -0.00000 -0.00000 1.48733 - A12 2.54836 -0.00000 0.00000 0.00000 0.00000 2.54836 - A13 1.51549 -0.00000 0.00000 -0.00000 -0.00000 1.51548 - A14 1.45191 0.00000 0.00000 0.00000 0.00000 1.45191 - A15 2.54836 -0.00000 0.00000 -0.00000 -0.00000 2.54836 - A16 1.48733 -0.00000 0.00000 0.00000 0.00000 1.48733 - D1 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 - D2 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 - D3 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 - D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 - D5 -2.34766 -0.00000 0.00000 -0.00000 -0.00000 -2.34766 - D6 -0.77546 -0.00000 0.00000 -0.00001 -0.00001 -0.77546 - D7 0.77547 -0.00000 0.00000 -0.00000 -0.00000 0.77547 - D8 2.34767 -0.00000 0.00000 -0.00000 -0.00000 2.34766 - D9 0.79393 0.00000 0.00000 -0.00001 -0.00001 0.79393 - D10 2.36613 0.00000 0.00000 -0.00001 -0.00001 2.36613 - D11 -2.36612 -0.00000 0.00000 -0.00000 -0.00000 -2.36613 - D12 -0.79393 -0.00000 0.00000 -0.00000 -0.00000 -0.79393 - Item Value Threshold Converged? - Maximum Force 0.000000 0.000015 YES - RMS Force 0.000000 0.000010 YES - Maximum Displacement 0.000008 0.000060 YES - RMS Displacement 0.000003 0.000040 YES - Predicted change in Energy=-2.365995D-12 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.3279 -DE/DX = 0.0 ! - ! R2 R(1,5) 1.0839 -DE/DX = 0.0 ! - ! R3 R(1,6) 1.0861 -DE/DX = 0.0 ! - ! R4 R(2,3) 1.5124 -DE/DX = 0.0 ! - ! R5 R(2,4) 1.0864 -DE/DX = 0.0 ! - ! R6 R(3,7) 1.1737 -DE/DX = 0.0 ! - ! R7 R(3,8) 1.2121 -DE/DX = 0.0 ! - ! R8 R(3,9) 1.2121 -DE/DX = 0.0 ! - ! R9 R(3,10) 1.1737 -DE/DX = 0.0 ! - ! A1 A(2,1,5) 121.6017 -DE/DX = 0.0 ! - ! A2 A(2,1,6) 121.5055 -DE/DX = 0.0 ! - ! A3 A(5,1,6) 116.8928 -DE/DX = 0.0 ! - ! A4 A(1,2,3) 124.2444 -DE/DX = 0.0 ! - ! A5 A(1,2,4) 120.0541 -DE/DX = 0.0 ! - ! A6 A(3,2,4) 115.7015 -DE/DX = 0.0 ! - ! A7 A(2,3,7) 105.4681 -DE/DX = 0.0 ! - ! A8 A(2,3,8) 108.5055 -DE/DX = 0.0 ! - ! A9 A(2,3,9) 108.5057 -DE/DX = 0.0 ! - ! A10 A(2,3,10) 105.468 -DE/DX = 0.0 ! - ! A11 A(7,3,8) 85.2179 -DE/DX = 0.0 ! - ! A12 A(7,3,9) 146.0103 -DE/DX = 0.0 ! - ! A13 A(7,3,10) 86.831 -DE/DX = 0.0 ! - ! A14 A(8,3,9) 83.1883 -DE/DX = 0.0 ! - ! A15 A(8,3,10) 146.0106 -DE/DX = 0.0 ! - ! A16 A(9,3,10) 85.2178 -DE/DX = 0.0 ! - ! D1 D(5,1,2,3) -180.0 -DE/DX = 0.0 ! - ! D2 D(5,1,2,4) 0.0 -DE/DX = 0.0 ! - ! D3 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! - ! D4 D(6,1,2,4) 180.0 -DE/DX = 0.0 ! - ! D5 D(1,2,3,7) -134.511 -DE/DX = 0.0 ! - ! D6 D(1,2,3,8) -44.4305 -DE/DX = 0.0 ! - ! D7 D(1,2,3,9) 44.4311 -DE/DX = 0.0 ! - ! D8 D(1,2,3,10) 134.5114 -DE/DX = 0.0 ! - ! D9 D(4,2,3,7) 45.4891 -DE/DX = 0.0 ! - ! D10 D(4,2,3,8) 135.5695 -DE/DX = 0.0 ! - ! D11 D(4,2,3,9) -135.5689 -DE/DX = 0.0 ! - ! 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449,0.00024086,0.00010654,0.00098248,0.00062549,0.00001332,-0.00112658 - ,-0.00032753,0.00010134,-0.04335010,-0.02265363,0.01797149,-0.00619291 - ,0.01091376,-0.01286754,0.04482573,-0.01297843,-0.03509029,0.00308420, - 0.13333871,-0.00157619,0.00034797,-0.00295857,0.00190324,0.02339512,0. - 00134817,-0.02052516,-0.01980971,-0.02921672,0.00050982,-0.00006111,0. - 00038719,-0.00162003,-0.00064247,0.00022550,0.00026081,0.00055058,0.00 - 001376,-0.01164524,-0.00150781,0.01661366,0.00498188,0.01713412,0.0053 - 4057,0.03892081,-0.02204473,-0.02415007,-0.01120994,0.00263805,0.03239 - 650\\0.00000018,-0.00000020,-0.00000008,0.00000007,-0.00000010,-0.0000 - 0005,0.00000027,-0.00000023,0.00000013,0.00000014,-0.00000016,0.,0.000 - 00005,-0.00000007,-0.00000018,-0.00000004,0.00000004,-0.00000004,-0.00 - 000033,0.00000012,0.00000008,-0.00000014,-0.00000002,-0.00000005,-0.00 - 000013,0.00000010,0.00000009,-0.00000006,0.00000051,0.00000010\\\@ - - - - IN THIS SHORT LIFE - - THAT ONLY LASTS AN HOUR - - HOW MUCH, HOW LITTLE, IS WITHIN OUR POWER.... - - - EMILY DICKINSON BOLTS OF MELODY NO. 521 - Leave Link 9999 at Sat Jun 26 11:36:11 2021, MaxMem= 3355443200 cpu: 0.1 - Job cpu time: 0 days 0 hours 8 minutes 54.5 seconds. - File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 4 Scr= 1 - Normal termination of Gaussian 09 at Sat Jun 26 11:36:11 2021. - (Enter /Local/ce_dana/g09/l1.exe) - Link1: Proceeding to internal job step number 3. - ---------------------------------------------------------------- - #P Geom=AllCheck Guess=TCheck SCRF=Check Test CCSD(T)/6-31+G(d') - ---------------------------------------------------------------- - 1/5=1,6=100,7=10,8=5,11=1,29=7,38=1,40=1/1; - 2/12=2,40=1/2; - 3/5=11,6=6,7=11,11=9,14=-4,16=1,25=1,30=1,70=2,75=-5,116=-2/1,2,3; - 4/5=101/1; - 5/5=2,8=3,13=1,32=2,87=12/2,8; - 8/6=4,9=120000,10=1,87=12/1,4; - 9/5=7,14=2,87=12/13; - 6/7=2,8=2,9=2,10=2/1; - 99/5=1,9=1/99; - Leave Link 1 at Sat Jun 26 11:36:11 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l101.exe) - Structure from the checkpoint file: "check.chk" - --- - TS0 - --- - Charge = 0 Multiplicity = 2 - Redundant internal coordinates found in file. - C,0,-1.513972369,0.9993612747,-1.0287792362 - C,0,-0.6320897408,0.0070391672,-1.0605594345 - C,0,0.0049934853,-0.6049754989,0.1669627936 - H,0,-0.3248599175,-0.417527581,-2.0121496937 - H,0,-1.9442601682,1.406109721,-1.9366571951 - H,0,-1.8376377857,1.4412221489,-0.0908983006 - H,0,1.1478156598,-0.6942225385,-0.0850037267 - H,0,0.3428287141,0.2896969098,0.9116741124 - H,0,-0.8567830434,-0.7792871906,1.0013052326 - H,0,-0.0547748346,-1.7658554125,0.0048454482 - Recover connectivity data from disk. - NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 12 12 12 1 1 1 1 1 1 1 - AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 0 1 1 1 1 1 1 1 - AtZEff= -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Sat Jun 26 11:36:12 2021, MaxMem= 3355443200 cpu: 0.8 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -1.513972 0.999361 -1.028779 - 2 6 0 -0.632090 0.007039 -1.060559 - 3 6 0 0.004993 -0.604975 0.166963 - 4 1 0 -0.324860 -0.417528 -2.012150 - 5 1 0 -1.944260 1.406110 -1.936657 - 6 1 0 -1.837638 1.441222 -0.090898 - 7 1 0 1.147816 -0.694223 -0.085004 - 8 1 0 0.342829 0.289697 0.911674 - 9 1 0 -0.856783 -0.779287 1.001305 - 10 1 0 -0.054775 -1.765855 0.004845 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.327942 0.000000 - 3 C 2.512161 1.512365 0.000000 - 4 H 2.094894 1.086357 2.211893 0.000000 - 5 H 1.083898 2.108729 3.502752 2.440043 0.000000 - 6 H 1.086104 2.109614 2.765630 3.071588 1.849169 - 7 H 3.293031 2.147450 1.173667 2.441152 4.171444 - 8 H 2.777894 2.218122 1.212092 3.081350 3.819705 - 9 H 2.777900 2.218126 1.212094 3.081351 3.819711 - 10 H 3.293032 2.147449 1.173668 2.441148 4.171445 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 3.670571 0.000000 - 8 H 2.661878 1.615385 0.000000 - 9 H 2.661888 2.281605 1.609295 0.000000 - 10 H 3.670574 1.613287 2.281605 1.615384 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.57D-15 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.331671 -0.218057 0.000000 - 2 6 0 0.199469 0.475880 -0.000000 - 3 6 0 -1.179436 -0.145304 -0.000000 - 4 1 0 0.226966 1.561889 0.000000 - 5 1 0 2.298341 0.272233 0.000000 - 6 1 0 1.331691 -1.304160 -0.000000 - 7 1 0 -1.790543 0.449142 -0.806646 - 8 1 0 -1.193067 -1.051687 -0.804643 - 9 1 0 -1.193073 -1.051682 0.804651 - 10 1 0 -1.790544 0.449149 0.806640 - --------------------------------------------------------------------- - Rotational constants (GHZ): 38.7847031 8.7952874 7.7443916 - Leave Link 202 at Sat Jun 26 11:36:12 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-31+(d') (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 71 symmetry adapted cartesian basis functions of A symmetry. - There are 71 symmetry adapted basis functions of A symmetry. - 71 basis functions, 124 primitive gaussians, 71 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 76.4456866921 Hartrees. - IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:36:12 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 71 RedAO= T EigKep= 1.52D-04 NBF= 71 - NBsUse= 71 1.00D-06 EigRej= -1.00D+00 NBFU= 71 - Leave Link 302 at Sat Jun 26 11:36:13 2021, MaxMem= 3355443200 cpu: 1.8 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:36:13 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7590 S= 0.5045 - Leave Link 401 at Sat Jun 26 11:36:13 2021, MaxMem= 3355443200 cpu: 0.4 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=7413002. - IVT= 22321 IEndB= 22321 NGot= 3355443200 MDV= 3348885188 - LenX= 3348885188 LenY= 3348879706 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 2556 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -117.438259129820 - DIIS: error= 1.41D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -117.438259129820 IErMin= 1 ErrMin= 1.41D-02 - ErrMax= 1.41D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.03D-02 BMatP= 8.03D-02 - IDIUse=3 WtCom= 8.59D-01 WtEn= 1.41D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.412 Goal= None Shift= 0.000 - Gap= 0.478 Goal= None Shift= 0.000 - GapD= 0.412 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. - RMSDP=5.61D-03 MaxDP=5.99D-02 OVMax= 4.25D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -117.453440530537 Delta-E= -0.015181400717 Rises=F Damp=F - DIIS: error= 4.08D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -117.453440530537 IErMin= 2 ErrMin= 4.08D-03 - ErrMax= 4.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-03 BMatP= 8.03D-02 - IDIUse=3 WtCom= 9.59D-01 WtEn= 4.08D-02 - Coeff-Com: -0.699D-01 0.107D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.670D-01 0.107D+01 - Gap= 0.325 Goal= None Shift= 0.000 - Gap= 0.451 Goal= None Shift= 0.000 - RMSDP=1.42D-03 MaxDP=1.70D-02 DE=-1.52D-02 OVMax= 1.67D-02 - - Cycle 3 Pass 1 IDiag 1: - E= -117.455093117863 Delta-E= -0.001652587326 Rises=F Damp=F - DIIS: error= 3.09D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -117.455093117863 IErMin= 3 ErrMin= 3.09D-03 - ErrMax= 3.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.21D-04 BMatP= 3.78D-03 - IDIUse=3 WtCom= 9.69D-01 WtEn= 3.09D-02 - Coeff-Com: -0.424D-01 0.181D+00 0.861D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.411D-01 0.175D+00 0.866D+00 - Gap= 0.325 Goal= None Shift= 0.000 - Gap= 0.445 Goal= None Shift= 0.000 - RMSDP=3.22D-04 MaxDP=4.63D-03 DE=-1.65D-03 OVMax= 6.99D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -117.455512640287 Delta-E= -0.000419522424 Rises=F Damp=F - DIIS: error= 1.25D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -117.455512640287 IErMin= 4 ErrMin= 1.25D-03 - ErrMax= 1.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-04 BMatP= 8.21D-04 - IDIUse=3 WtCom= 9.88D-01 WtEn= 1.25D-02 - Coeff-Com: 0.295D-01-0.266D+00-0.335D+00 0.157D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.291D-01-0.262D+00-0.331D+00 0.156D+01 - Gap= 0.329 Goal= None Shift= 0.000 - Gap= 0.445 Goal= None Shift= 0.000 - RMSDP=3.86D-04 MaxDP=5.00D-03 DE=-4.20D-04 OVMax= 8.03D-03 - - Cycle 5 Pass 1 IDiag 1: - E= -117.455769506672 Delta-E= -0.000256866386 Rises=F Damp=F - DIIS: error= 5.55D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -117.455769506672 IErMin= 5 ErrMin= 5.55D-04 - ErrMax= 5.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-05 BMatP= 2.41D-04 - IDIUse=3 WtCom= 9.94D-01 WtEn= 5.55D-03 - Coeff-Com: 0.705D-02-0.268D-01-0.154D+00-0.160D-01 0.119D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.701D-02-0.266D-01-0.153D+00-0.159D-01 0.119D+01 - Gap= 0.330 Goal= None Shift= 0.000 - Gap= 0.446 Goal= None Shift= 0.000 - RMSDP=1.66D-04 MaxDP=2.29D-03 DE=-2.57D-04 OVMax= 5.49D-03 - - Cycle 6 Pass 1 IDiag 1: - E= -117.455837822287 Delta-E= -0.000068315615 Rises=F Damp=F - DIIS: error= 4.06D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -117.455837822287 IErMin= 6 ErrMin= 4.06D-04 - ErrMax= 4.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-05 BMatP= 5.57D-05 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.06D-03 - Coeff-Com: -0.639D-02 0.682D-01 0.589D-01-0.412D+00 0.168D+00 0.112D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.637D-02 0.680D-01 0.587D-01-0.411D+00 0.167D+00 0.112D+01 - Gap= 0.331 Goal= None Shift= 0.000 - Gap= 0.446 Goal= None Shift= 0.000 - RMSDP=1.03D-04 MaxDP=1.92D-03 DE=-6.83D-05 OVMax= 4.66D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -117.455876143185 Delta-E= -0.000038320897 Rises=F Damp=F - DIIS: error= 4.26D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -117.455876143185 IErMin= 6 ErrMin= 4.06D-04 - ErrMax= 4.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-05 BMatP= 2.28D-05 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.06D-03 - Coeff-Com: 0.132D-02-0.190D-01-0.540D-02 0.148D+00-0.210D+00-0.397D+00 - Coeff-Com: 0.148D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.100D+01 - Coeff: 0.131D-02-0.189D-01-0.538D-02 0.147D+00-0.209D+00-0.396D+00 - Coeff: 0.148D+01 - Gap= 0.331 Goal= None Shift= 0.000 - Gap= 0.446 Goal= None Shift= 0.000 - RMSDP=7.96D-05 MaxDP=2.00D-03 DE=-3.83D-05 OVMax= 4.77D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -117.455910549413 Delta-E= -0.000034406228 Rises=F Damp=F - DIIS: error= 4.02D-04 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -117.455910549413 IErMin= 8 ErrMin= 4.02D-04 - ErrMax= 4.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-05 BMatP= 1.48D-05 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.02D-03 - Coeff-Com: 0.125D-02-0.863D-02-0.173D-01 0.236D-01 0.120D+00-0.509D-01 - Coeff-Com: -0.156D+01 0.249D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.124D-02-0.860D-02-0.172D-01 0.235D-01 0.120D+00-0.507D-01 - Coeff: -0.155D+01 0.249D+01 - Gap= 0.331 Goal= None Shift= 0.000 - Gap= 0.446 Goal= None Shift= 0.000 - RMSDP=1.46D-04 MaxDP=3.80D-03 DE=-3.44D-05 OVMax= 9.15D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -117.455972319183 Delta-E= -0.000061769770 Rises=F Damp=F - DIIS: error= 4.00D-04 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -117.455972319183 IErMin= 9 ErrMin= 4.00D-04 - ErrMax= 4.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-05 BMatP= 1.35D-05 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.00D-03 - Coeff-Com: -0.468D-02 0.559D-01 0.476D-01-0.352D+00 0.224D+00 0.948D+00 - Coeff-Com: -0.978D+00-0.330D+01 0.436D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.466D-02 0.557D-01 0.474D-01-0.351D+00 0.223D+00 0.944D+00 - Coeff: -0.974D+00-0.329D+01 0.434D+01 - Gap= 0.331 Goal= None Shift= 0.000 - Gap= 0.448 Goal= None Shift= 0.000 - RMSDP=4.77D-04 MaxDP=1.24D-02 DE=-6.18D-05 OVMax= 2.98D-02 - - Cycle 10 Pass 1 IDiag 1: - E= -117.456147649812 Delta-E= -0.000175330629 Rises=F Damp=F - DIIS: error= 3.29D-04 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -117.456147649812 IErMin=10 ErrMin= 3.29D-04 - ErrMax= 3.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.56D-06 BMatP= 1.21D-05 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-03 - Coeff-Com: -0.301D-02 0.254D-01 0.316D-01-0.631D-01-0.231D+00 0.449D-01 - Coeff-Com: 0.273D+01-0.304D+01-0.147D+01 0.298D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.300D-02 0.253D-01 0.315D-01-0.629D-01-0.231D+00 0.447D-01 - Coeff: 0.272D+01-0.303D+01-0.147D+01 0.298D+01 - Gap= 0.332 Goal= None Shift= 0.000 - Gap= 0.452 Goal= None Shift= 0.000 - RMSDP=8.60D-04 MaxDP=2.30D-02 DE=-1.75D-04 OVMax= 5.34D-02 - - Cycle 11 Pass 1 IDiag 1: - E= -117.456302616131 Delta-E= -0.000154966319 Rises=F Damp=F - DIIS: error= 7.12D-05 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -117.456302616131 IErMin=11 ErrMin= 7.12D-05 - ErrMax= 7.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-06 BMatP= 7.56D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.941D-04 0.279D-02-0.113D-01 0.351D-01 0.320D-02-0.153D+00 - Coeff-Com: -0.848D+00 0.295D+01-0.183D+01-0.223D+00 0.108D+01 - Coeff: -0.941D-04 0.279D-02-0.113D-01 0.351D-01 0.320D-02-0.153D+00 - Coeff: -0.848D+00 0.295D+01-0.183D+01-0.223D+00 0.108D+01 - Gap= 0.332 Goal= None Shift= 0.000 - Gap= 0.450 Goal= None Shift= 0.000 - RMSDP=2.05D-04 MaxDP=5.47D-03 DE=-1.55D-04 OVMax= 1.26D-02 - - Cycle 12 Pass 1 IDiag 1: - E= -117.456291779852 Delta-E= 0.000010836279 Rises=F Damp=F - DIIS: error= 1.05D-04 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=11 EnMin= -117.456302616131 IErMin=11 ErrMin= 7.12D-05 - ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-06 BMatP= 1.82D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.157D-02-0.173D-01-0.154D-01 0.860D-01-0.118D-01-0.196D+00 - Coeff-Com: -0.198D+00 0.893D+00-0.463D+00-0.444D+00 0.388D+00 0.978D+00 - Coeff: 0.157D-02-0.173D-01-0.154D-01 0.860D-01-0.118D-01-0.196D+00 - Coeff: -0.198D+00 0.893D+00-0.463D+00-0.444D+00 0.388D+00 0.978D+00 - Gap= 0.332 Goal= None Shift= 0.000 - Gap= 0.452 Goal= None Shift= 0.000 - RMSDP=2.35D-04 MaxDP=6.41D-03 DE= 1.08D-05 OVMax= 1.46D-02 - - Cycle 13 Pass 1 IDiag 1: - E= -117.456303678281 Delta-E= -0.000011898430 Rises=F Damp=F - DIIS: error= 1.06D-05 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -117.456303678281 IErMin=13 ErrMin= 1.06D-05 - ErrMax= 1.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-08 BMatP= 1.03D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.407D-03 0.501D-02 0.385D-02-0.288D-01 0.130D-01 0.859D-01 - Coeff-Com: -0.666D-01-0.204D+00 0.267D+00 0.385D-01-0.167D+00-0.311D+00 - Coeff-Com: 0.136D+01 - Coeff: -0.407D-03 0.501D-02 0.385D-02-0.288D-01 0.130D-01 0.859D-01 - Coeff: -0.666D-01-0.204D+00 0.267D+00 0.385D-01-0.167D+00-0.311D+00 - Coeff: 0.136D+01 - Gap= 0.332 Goal= None Shift= 0.000 - Gap= 0.452 Goal= None Shift= 0.000 - RMSDP=3.57D-05 MaxDP=9.20D-04 DE=-1.19D-05 OVMax= 2.13D-03 - - Cycle 14 Pass 1 IDiag 1: - E= -117.456303569574 Delta-E= 0.000000108707 Rises=F Damp=F - DIIS: error= 1.42D-05 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=13 EnMin= -117.456303678281 IErMin=13 ErrMin= 1.06D-05 - ErrMax= 1.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-08 BMatP= 2.41D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.627D-04-0.821D-03-0.788D-03 0.766D-02-0.671D-02-0.247D-01 - Coeff-Com: 0.282D-01 0.888D-01-0.135D+00 0.254D-01 0.711D-01-0.127D+00 - Coeff-Com: -0.407D+00 0.148D+01 - Coeff: 0.627D-04-0.821D-03-0.788D-03 0.766D-02-0.671D-02-0.247D-01 - Coeff: 0.282D-01 0.888D-01-0.135D+00 0.254D-01 0.711D-01-0.127D+00 - Coeff: -0.407D+00 0.148D+01 - Gap= 0.332 Goal= None Shift= 0.000 - Gap= 0.452 Goal= None Shift= 0.000 - RMSDP=3.54D-05 MaxDP=9.73D-04 DE= 1.09D-07 OVMax= 2.21D-03 - - Cycle 15 Pass 1 IDiag 1: - E= -117.456303704075 Delta-E= -0.000000134500 Rises=F Damp=F - DIIS: error= 5.47D-06 at cycle 15 NSaved= 15. - NSaved=15 IEnMin=15 EnMin= -117.456303704075 IErMin=15 ErrMin= 5.47D-06 - ErrMax= 5.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-09 BMatP= 2.01D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.225D-04-0.283D-03-0.263D-03 0.975D-03 0.794D-03-0.207D-02 - Coeff-Com: -0.129D-01 0.241D-01-0.239D-02-0.168D-01 0.387D-02 0.886D-01 - Coeff-Com: -0.157D+00-0.147D+00 0.122D+01 - Coeff: 0.225D-04-0.283D-03-0.263D-03 0.975D-03 0.794D-03-0.207D-02 - Coeff: -0.129D-01 0.241D-01-0.239D-02-0.168D-01 0.387D-02 0.886D-01 - Coeff: -0.157D+00-0.147D+00 0.122D+01 - Gap= 0.332 Goal= None Shift= 0.000 - Gap= 0.452 Goal= None Shift= 0.000 - RMSDP=1.22D-05 MaxDP=3.29D-04 DE=-1.35D-07 OVMax= 7.49D-04 - - Cycle 16 Pass 1 IDiag 1: - E= -117.456303729725 Delta-E= -0.000000025650 Rises=F Damp=F - DIIS: error= 1.12D-06 at cycle 16 NSaved= 16. - NSaved=16 IEnMin=16 EnMin= -117.456303729725 IErMin=16 ErrMin= 1.12D-06 - ErrMax= 1.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-10 BMatP= 2.90D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.863D-05-0.962D-04 0.779D-05 0.438D-03-0.590D-03-0.142D-02 - Coeff-Com: 0.988D-02-0.129D-01-0.335D-03 0.466D-02 0.241D-03-0.186D-01 - Coeff-Com: 0.760D-01-0.118D+00-0.560D+00 0.162D+01 - Coeff: 0.863D-05-0.962D-04 0.779D-05 0.438D-03-0.590D-03-0.142D-02 - Coeff: 0.988D-02-0.129D-01-0.335D-03 0.466D-02 0.241D-03-0.186D-01 - Coeff: 0.760D-01-0.118D+00-0.560D+00 0.162D+01 - Gap= 0.332 Goal= None Shift= 0.000 - Gap= 0.452 Goal= None Shift= 0.000 - RMSDP=3.76D-06 MaxDP=1.01D-04 DE=-2.57D-08 OVMax= 2.31D-04 - - Cycle 17 Pass 1 IDiag 1: - E= -117.456303729826 Delta-E= -0.000000000101 Rises=F Damp=F - DIIS: error= 1.14D-06 at cycle 17 NSaved= 17. - NSaved=17 IEnMin=17 EnMin= -117.456303729826 IErMin=16 ErrMin= 1.12D-06 - ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-10 BMatP= 1.90D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.924D-05 0.108D-03 0.649D-04-0.495D-03 0.242D-03 0.112D-02 - Coeff-Com: -0.138D-02-0.167D-02 0.266D-02 0.101D-02-0.186D-02-0.272D-02 - Coeff-Com: -0.181D-01 0.114D+00-0.256D-01-0.542D+00 0.147D+01 - Coeff: -0.924D-05 0.108D-03 0.649D-04-0.495D-03 0.242D-03 0.112D-02 - Coeff: -0.138D-02-0.167D-02 0.266D-02 0.101D-02-0.186D-02-0.272D-02 - Coeff: -0.181D-01 0.114D+00-0.256D-01-0.542D+00 0.147D+01 - Gap= 0.332 Goal= None Shift= 0.000 - Gap= 0.452 Goal= None Shift= 0.000 - RMSDP=2.24D-06 MaxDP=6.12D-05 DE=-1.01D-10 OVMax= 1.39D-04 - - Cycle 18 Pass 1 IDiag 1: - E= -117.456303730679 Delta-E= -0.000000000853 Rises=F Damp=F - DIIS: error= 1.70D-07 at cycle 18 NSaved= 18. - NSaved=18 IEnMin=18 EnMin= -117.456303730679 IErMin=18 ErrMin= 1.70D-07 - ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-12 BMatP= 1.03D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.252D-05-0.295D-04-0.294D-04 0.143D-03 0.170D-04-0.387D-03 - Coeff-Com: -0.654D-03 0.249D-02-0.122D-02-0.101D-02 0.901D-03 0.244D-02 - Coeff-Com: -0.237D-02-0.261D-01 0.789D-01-0.999D-02-0.411D+00 0.137D+01 - Coeff: 0.252D-05-0.295D-04-0.294D-04 0.143D-03 0.170D-04-0.387D-03 - Coeff: -0.654D-03 0.249D-02-0.122D-02-0.101D-02 0.901D-03 0.244D-02 - Coeff: -0.237D-02-0.261D-01 0.789D-01-0.999D-02-0.411D+00 0.137D+01 - Gap= 0.332 Goal= None Shift= 0.000 - Gap= 0.452 Goal= None Shift= 0.000 - RMSDP=2.90D-07 MaxDP=7.81D-06 DE=-8.53D-10 OVMax= 1.77D-05 - - Cycle 19 Pass 1 IDiag 1: - E= -117.456303730709 Delta-E= -0.000000000030 Rises=F Damp=F - DIIS: error= 3.76D-08 at cycle 19 NSaved= 19. - NSaved=19 IEnMin=19 EnMin= -117.456303730709 IErMin=19 ErrMin= 3.76D-08 - ErrMax= 3.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-13 BMatP= 3.65D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.120D-05 0.144D-04 0.130D-04-0.806D-04 0.283D-04 0.208D-03 - Coeff-Com: 0.451D-04-0.922D-03 0.783D-03 0.267D-03-0.441D-03-0.731D-03 - Coeff-Com: 0.182D-02 0.647D-02-0.256D-01 0.194D-02 0.167D+00-0.742D+00 - Coeff-Com: 0.159D+01 - Coeff: -0.120D-05 0.144D-04 0.130D-04-0.806D-04 0.283D-04 0.208D-03 - Coeff: 0.451D-04-0.922D-03 0.783D-03 0.267D-03-0.441D-03-0.731D-03 - Coeff: 0.182D-02 0.647D-02-0.256D-01 0.194D-02 0.167D+00-0.742D+00 - Coeff: 0.159D+01 - Gap= 0.332 Goal= None Shift= 0.000 - Gap= 0.452 Goal= None Shift= 0.000 - RMSDP=2.37D-08 MaxDP=6.10D-07 DE=-3.00D-11 OVMax= 1.41D-06 - - Cycle 20 Pass 1 IDiag 1: - E= -117.456303730710 Delta-E= -0.000000000001 Rises=F Damp=F - DIIS: error= 2.45D-08 at cycle 20 NSaved= 20. - NSaved=20 IEnMin=20 EnMin= -117.456303730710 IErMin=20 ErrMin= 2.45D-08 - ErrMax= 2.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-14 BMatP= 2.20D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-1.89D-15 - Inversion failed. Reducing to 19 matrices. - Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-3.54D-15 - Inversion failed. Reducing to 18 matrices. - Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-3.84D-15 - Inversion failed. Reducing to 17 matrices. - Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-4.28D-15 - Inversion failed. Reducing to 16 matrices. - Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.41D-15 - Inversion failed. Reducing to 15 matrices. - Coeff-Com: 0.546D-05-0.637D-04 0.105D-03-0.403D-04-0.564D-04 0.116D-04 - Coeff-Com: 0.112D-03-0.346D-03-0.123D-03 0.529D-02-0.897D-02-0.508D-02 - Coeff-Com: 0.119D+00-0.583D+00 0.147D+01 - Coeff: 0.546D-05-0.637D-04 0.105D-03-0.403D-04-0.564D-04 0.116D-04 - Coeff: 0.112D-03-0.346D-03-0.123D-03 0.529D-02-0.897D-02-0.508D-02 - Coeff: 0.119D+00-0.583D+00 0.147D+01 - Gap= 0.332 Goal= None Shift= 0.000 - Gap= 0.452 Goal= None Shift= 0.000 - RMSDP=4.99D-08 MaxDP=1.37D-06 DE=-1.31D-12 OVMax= 3.10D-06 - - Cycle 21 Pass 1 IDiag 1: - E= -117.456303730711 Delta-E= -0.000000000000 Rises=F Damp=F - DIIS: error= 3.05D-09 at cycle 21 NSaved= 16. - NSaved=16 IEnMin=16 EnMin= -117.456303730711 IErMin=16 ErrMin= 3.05D-09 - ErrMax= 3.05D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-15 BMatP= 5.00D-14 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.02D-16 - Inversion failed. Reducing to 15 matrices. - Coeff-Com: 0.689D-05-0.452D-05-0.581D-05 0.171D-04 0.611D-06-0.115D-04 - Coeff-Com: -0.340D-04 0.197D-03-0.706D-03 0.102D-02-0.366D-02 0.295D-02 - Coeff-Com: 0.103D+00-0.604D+00 0.150D+01 - Coeff: 0.689D-05-0.452D-05-0.581D-05 0.171D-04 0.611D-06-0.115D-04 - Coeff: -0.340D-04 0.197D-03-0.706D-03 0.102D-02-0.366D-02 0.295D-02 - Coeff: 0.103D+00-0.604D+00 0.150D+01 - Gap= 0.332 Goal= None Shift= 0.000 - Gap= 0.452 Goal= None Shift= 0.000 - RMSDP=8.37D-09 MaxDP=2.23D-07 DE=-3.41D-13 OVMax= 5.08D-07 - - SCF Done: E(UHF) = -117.456303731 A.U. after 21 cycles - NFock= 21 Conv=0.84D-08 -V/T= 2.0018 - = 0.0000 = 0.0000 = 0.5000 = 0.8659 S= 0.5564 - = 0.00000000000 - KE= 1.172447989447D+02 PE=-4.251611934616D+02 EE= 1.140144040941D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.8659, after 0.7592 - Leave Link 502 at Sat Jun 26 11:36:14 2021, MaxMem= 3355443200 cpu: 5.4 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:36:14 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l801.exe) - Windowed orbitals will be sorted by symmetry type. - ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 - ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - Largest valence mixing into a core orbital is 1.94D-04 - Largest core mixing into a valence orbital is 3.81D-05 - Largest valence mixing into a core orbital is 1.86D-04 - Largest core mixing into a valence orbital is 3.85D-05 - Range of M.O.s used for correlation: 4 71 - NBasis= 71 NAE= 13 NBE= 12 NFC= 3 NFV= 0 - NROrb= 68 NOA= 10 NOB= 9 NVA= 58 NVB= 59 - - **** Warning!!: The largest alpha MO coefficient is 0.42499320D+02 - - - **** Warning!!: The largest beta MO coefficient is 0.43397722D+02 - - Leave Link 801 at Sat Jun 26 11:36:14 2021, MaxMem= 3355443200 cpu: 1.1 - (Enter /Local/ce_dana/g09/l804.exe) - Open-shell transformation, MDV= 3355443200 ITran=4 ISComp=1. - Semi-Direct transformation. - ModeAB= 2 MOrb= 10 LenV= 3355071536 - LASXX= 1396660 LTotXX= 1396660 LenRXX= 1396660 - LTotAB= 1489710 MaxLAS= 1738080 LenRXY= 1738080 - NonZer= 2793320 LenScr= 4884992 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 8019732 - MaxDsk= -1 SrtSym= F ITran= 4 - DoSDTr: NPSUse= 10 - JobTyp=1 Pass 1: I= 1 to 10. - (rs|ai) integrals will be sorted in core. - Complete sort for first half transformation. - First half transformation complete. - Begin second half transformation for I= 10. - Begin second half transformation for I= 10. - Complete sort for second half transformation. - Second half transformation complete. - ModeAB= 2 MOrb= 9 LenV= 3355071536 - LASXX= 1271880 LTotXX= 1271880 LenRXX= 1564272 - LTotAB= 985536 MaxLAS= 1564272 LenRXY= 985536 - NonZer= 2543760 LenScr= 4577280 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 7127088 - MaxDsk= -1 SrtSym= F ITran= 4 - DoSDTr: NPSUse= 10 - JobTyp=2 Pass 1: I= 1 to 9. - (rs|ai) integrals will be sorted in core. - Complete sort for first half transformation. - First half transformation complete. - Complete sort for second half transformation. - Second half transformation complete. - SymMOI: orbitals are not symmetric. - Spin components of T(2) and E(2): - alpha-alpha T2 = 0.1740842191D-01 E2= -0.4728200865D-01 - alpha-beta T2 = 0.1113629600D+00 E2= -0.3046605067D+00 - beta-beta T2 = 0.1771193270D-01 E2= -0.4857740604D-01 - ANorm= 0.1070739611D+01 - E2 = -0.4005199214D+00 EUMP2 = -0.11785682365209D+03 - (S**2,0)= 0.86592D+00 (S**2,1)= 0.82418D+00 - E(PUHF)= -0.11746801171D+03 E(PMP2)= -0.11786651771D+03 - Leave Link 804 at Sat Jun 26 11:36:15 2021, MaxMem= 3355443200 cpu: 11.3 - (Enter /Local/ce_dana/g09/l913.exe) - CIDS: MDV= 3355443200. - Frozen-core window: NFC= 3 NFV= 0. - IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 - Using original routines for 1st iteration, S=T. - Using DD4UQ or CC4UQ for 2nd and later iterations. - Keep R2 and R3 ints in memory in canonical form, NReq=7357041. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 2556 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - CCSD(T) - ======= - Iterations= 50 Convergence= 0.100D-06 - Iteration Nr. 1 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - E(PMP3)= -0.11789686501D+03 - MP4(R+Q)= 0.76923073D-02 - Maximum subspace dimension= 5 - Norm of the A-vectors is 7.1583345D-01 conv= 1.00D-05. - RLE energy= -0.4274345054 - E3= -0.32979174D-01 EUMP3= -0.11788980283D+03 - E4(DQ)= -0.42940776D-02 UMP4(DQ)= -0.11789409690D+03 - E4(SDQ)= -0.88793549D-02 UMP4(SDQ)= -0.11789868218D+03 - VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: - DE(Corr)= -0.42573977 E(Corr)= -117.88204350 - NORM(A)= 0.10845119D+01 - Iteration Nr. 2 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 2.6384399D-01 conv= 1.00D-05. - RLE energy= -0.4445356781 - DE(Corr)= -0.43973466 E(CORR)= -117.89603839 Delta=-1.40D-02 - NORM(A)= 0.10963356D+01 - Iteration Nr. 3 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 8.9657903D-02 conv= 1.00D-05. - RLE energy= -0.4468202812 - DE(Corr)= -0.44443522 E(CORR)= -117.90073895 Delta=-4.70D-03 - NORM(A)= 0.11026599D+01 - Iteration Nr. 4 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 4.0491366D-02 conv= 1.00D-05. - RLE energy= -0.4477441365 - DE(Corr)= -0.44702412 E(CORR)= -117.90332785 Delta=-2.59D-03 - NORM(A)= 0.11060795D+01 - Iteration Nr. 5 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 2.0961717D-02 conv= 1.00D-05. - RLE energy= -0.4478111319 - DE(Corr)= -0.44767136 E(CORR)= -117.90397509 Delta=-6.47D-04 - NORM(A)= 0.11071799D+01 - Iteration Nr. 6 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 9.2488508D-03 conv= 1.00D-05. - RLE energy= -0.4477345844 - DE(Corr)= -0.44778510 E(CORR)= -117.90408884 Delta=-1.14D-04 - NORM(A)= 0.11074209D+01 - Iteration Nr. 7 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 4.1873387D-03 conv= 1.00D-05. - RLE energy= -0.4478169044 - DE(Corr)= -0.44779478 E(CORR)= -117.90409851 Delta=-9.68D-06 - NORM(A)= 0.11075140D+01 - Iteration Nr. 8 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 1.5205501D-03 conv= 1.00D-05. - RLE energy= -0.4477964033 - DE(Corr)= -0.44779927 E(CORR)= -117.90410300 Delta=-4.49D-06 - NORM(A)= 0.11075160D+01 - Iteration Nr. 9 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 6.4121370D-04 conv= 1.00D-05. - RLE energy= -0.4478021566 - DE(Corr)= -0.44780135 E(CORR)= -117.90410508 Delta=-2.07D-06 - NORM(A)= 0.11075204D+01 - Iteration Nr. 10 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 2.4400578D-04 conv= 1.00D-05. - RLE energy= -0.4478017661 - DE(Corr)= -0.44780142 E(CORR)= -117.90410515 Delta=-7.46D-08 - NORM(A)= 0.11075225D+01 - Iteration Nr. 11 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 9.7747501D-05 conv= 1.00D-05. - RLE energy= -0.4478024701 - DE(Corr)= -0.44780220 E(CORR)= -117.90410593 Delta=-7.80D-07 - NORM(A)= 0.11075245D+01 - Iteration Nr. 12 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 5.0201139D-05 conv= 1.00D-05. - RLE energy= -0.4478028740 - DE(Corr)= -0.44780257 E(CORR)= -117.90410630 Delta=-3.67D-07 - NORM(A)= 0.11075264D+01 - Iteration Nr. 13 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 2.2615464D-05 conv= 1.00D-05. - RLE energy= -0.4478031605 - DE(Corr)= -0.44780294 E(CORR)= -117.90410667 Delta=-3.77D-07 - NORM(A)= 0.11075278D+01 - Iteration Nr. 14 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 1.5632738D-05 conv= 1.00D-05. - RLE energy= -0.4478033507 - DE(Corr)= -0.44780321 E(CORR)= -117.90410694 Delta=-2.70D-07 - NORM(A)= 0.11075286D+01 - Iteration Nr. 15 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 8.3204621D-06 conv= 1.00D-05. - RLE energy= -0.4478033744 - DE(Corr)= -0.44780334 E(CORR)= -117.90410707 Delta=-1.25D-07 - NORM(A)= 0.11075289D+01 - Iteration Nr. 16 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 4.5215495D-06 conv= 1.00D-05. - RLE energy= -0.4478033876 - DE(Corr)= -0.44780338 E(CORR)= -117.90410711 Delta=-4.34D-08 - NORM(A)= 0.11075289D+01 - CI/CC converged in 16 iterations to DelEn=-4.34D-08 Conv= 1.00D-07 ErrA1= 4.52D-06 Conv= 1.00D-05 - Largest amplitude= 8.01D-02 - Time for triples= 74.88 seconds. - T4(CCSD)= -0.16068137D-01 - T5(CCSD)= 0.75452318D-03 - CCSD(T)= -0.11791942073D+03 - - S**2, projected HF & approx projected MPn energies after annihilation of - unwanted spin states (see manual for definitions): - - spins (S**2,0) (S**2,1) PUHF PMP2 PMP3 PMP4 - annihilated - s+1 0.74459 0.74934 -117.468012 -117.866518 -117.896865 - s+1,s+2 0.75008 0.74996 -117.467496 -117.866050 -117.896449 - s+1 to s+3 0.75000 0.75000 -117.467503 -117.866054 -117.896450 - s+1 to s+4 0.75000 0.75000 -117.467503 -117.866054 -117.896450 - s+1 to s+5 0.75000 0.75000 -117.467503 - s+1 to s+6 0.75000 0.75000 -117.467503 - - Discarding MO integrals. - Leave Link 913 at Sat Jun 26 11:37:42 2021, MaxMem= 3355443200 cpu: 266.6 - (Enter /Local/ce_dana/g09/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -11.27260 -11.24910 -11.22403 -1.08146 -0.94962 - Alpha occ. eigenvalues -- -0.76888 -0.66404 -0.64196 -0.60526 -0.55959 - Alpha occ. eigenvalues -- -0.49898 -0.37011 -0.25035 - Alpha virt. eigenvalues -- 0.08126 0.09131 0.09838 0.10664 0.12518 - Alpha virt. eigenvalues -- 0.13326 0.13491 0.16120 0.16210 0.18333 - Alpha virt. eigenvalues -- 0.21515 0.23044 0.23625 0.34112 0.36869 - Alpha virt. eigenvalues -- 0.38405 0.40786 0.41001 0.43117 0.50818 - Alpha virt. eigenvalues -- 0.54828 0.78739 0.82278 0.87101 0.90219 - Alpha virt. eigenvalues -- 0.91828 0.97982 1.01191 1.04820 1.06050 - Alpha virt. eigenvalues -- 1.11227 1.15488 1.15747 1.20982 1.25830 - Alpha virt. eigenvalues -- 1.27286 1.35431 1.38302 1.43512 1.47202 - Alpha virt. eigenvalues -- 1.53519 1.55310 1.67615 1.70413 1.89184 - Alpha virt. eigenvalues -- 2.08479 2.09913 2.14406 2.24637 2.31329 - Alpha virt. eigenvalues -- 2.37601 2.45922 2.51567 2.64602 2.87871 - Alpha virt. eigenvalues -- 3.54735 3.62390 3.86470 - Beta occ. eigenvalues -- -11.28656 -11.24143 -11.23102 -1.07491 -0.95320 - Beta occ. eigenvalues -- -0.76006 -0.64631 -0.58983 -0.57635 -0.52788 - Beta occ. eigenvalues -- -0.49602 -0.36803 - Beta virt. eigenvalues -- 0.08419 0.09134 0.09993 0.10378 0.12640 - Beta virt. eigenvalues -- 0.12722 0.13596 0.15533 0.16678 0.16764 - Beta virt. eigenvalues -- 0.18481 0.21725 0.23084 0.24232 0.34785 - Beta virt. eigenvalues -- 0.36982 0.40401 0.42385 0.43689 0.44659 - Beta virt. eigenvalues -- 0.50965 0.54877 0.78893 0.82025 0.89545 - Beta virt. eigenvalues -- 0.91842 0.94046 0.98769 1.00605 1.04038 - Beta virt. eigenvalues -- 1.06826 1.11149 1.15562 1.19548 1.21762 - Beta virt. eigenvalues -- 1.25264 1.30004 1.36062 1.38838 1.43605 - Beta virt. eigenvalues -- 1.50513 1.53215 1.55128 1.68015 1.72877 - Beta virt. eigenvalues -- 1.89418 2.08712 2.09313 2.15257 2.25775 - Beta virt. eigenvalues -- 2.31254 2.38127 2.47138 2.51806 2.64679 - Beta virt. eigenvalues -- 2.87841 3.54320 3.62348 3.86155 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 C 5.138506 0.614186 -0.047322 0.003111 0.379385 0.396361 - 2 C 0.614186 5.011342 0.204330 0.352509 -0.024965 -0.053079 - 3 C -0.047322 0.204330 5.717619 -0.028995 0.009370 0.009916 - 4 H 0.003111 0.352509 -0.028995 0.451059 -0.002949 0.002446 - 5 H 0.379385 -0.024965 0.009370 -0.002949 0.447618 -0.020962 - 6 H 0.396361 -0.053079 0.009916 0.002446 -0.020962 0.451641 - 7 H -0.010938 -0.017244 0.304829 -0.000711 -0.000057 0.000028 - 8 H 0.027155 -0.071341 0.278698 0.001388 -0.000052 0.000634 - 9 H 0.027146 -0.071328 0.278694 0.001388 -0.000052 0.000634 - 10 H -0.010932 -0.017253 0.304829 -0.000711 -0.000057 0.000028 - 7 8 9 10 - 1 C -0.010938 0.027155 0.027146 -0.010932 - 2 C -0.017244 -0.071341 -0.071328 -0.017253 - 3 C 0.304829 0.278698 0.278694 0.304829 - 4 H -0.000711 0.001388 0.001388 -0.000711 - 5 H -0.000057 -0.000052 -0.000052 -0.000057 - 6 H 0.000028 0.000634 0.000634 0.000028 - 7 H 0.791141 -0.181197 0.071155 -0.173856 - 8 H -0.181197 0.881872 -0.206085 0.071155 - 9 H 0.071155 -0.206085 0.881874 -0.181198 - 10 H -0.173856 0.071155 -0.181198 0.791146 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 C -0.412531 -0.016469 0.006157 -0.000058 -0.004998 0.003321 - 2 C -0.016469 0.456814 0.093085 -0.000144 0.007830 0.000080 - 3 C 0.006157 0.093085 -0.960253 -0.005143 0.002315 0.001347 - 4 H -0.000058 -0.000144 -0.005143 -0.030460 -0.000084 -0.000023 - 5 H -0.004998 0.007830 0.002315 -0.000084 0.024443 -0.000533 - 6 H 0.003321 0.000080 0.001347 -0.000023 -0.000533 0.023597 - 7 H -0.005198 0.020707 0.016812 -0.000366 -0.000013 0.000016 - 8 H 0.020403 -0.043181 0.049897 0.000413 -0.000015 0.000011 - 9 H 0.020395 -0.043168 0.049894 0.000413 -0.000015 0.000011 - 10 H -0.005192 0.020697 0.016814 -0.000366 -0.000013 0.000016 - 7 8 9 10 - 1 C -0.005198 0.020403 0.020395 -0.005192 - 2 C 0.020707 -0.043181 -0.043168 0.020697 - 3 C 0.016812 0.049897 0.049894 0.016814 - 4 H -0.000366 0.000413 0.000413 -0.000366 - 5 H -0.000013 -0.000015 -0.000015 -0.000013 - 6 H 0.000016 0.000011 0.000011 0.000016 - 7 H 0.611244 -0.188320 0.074072 -0.174688 - 8 H -0.188320 0.747850 -0.212375 0.074072 - 9 H 0.074072 -0.212375 0.747852 -0.188321 - 10 H -0.174688 0.074072 -0.188321 0.611250 - Mulliken charges and spin densities: - 1 2 - 1 C -0.516658 -0.394170 - 2 C 0.072842 0.496251 - 3 C -1.031968 -0.729074 - 4 H 0.221467 -0.035817 - 5 H 0.212721 0.028919 - 6 H 0.212353 0.027842 - 7 H 0.216850 0.354266 - 8 H 0.197773 0.448756 - 9 H 0.197772 0.448758 - 10 H 0.216850 0.354269 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 C -0.091584 -0.337409 - 2 C 0.294309 0.460434 - 3 C -0.202724 0.876975 - Electronic spatial extent (au): = 216.3964 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -0.2534 Y= 0.1946 Z= -0.0000 Tot= 0.3195 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -20.9022 YY= -20.9859 ZZ= -24.4381 - XY= -0.2640 XZ= 0.0000 YZ= 0.0000 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 1.2065 YY= 1.1228 ZZ= -2.3294 - XY= -0.2640 XZ= 0.0000 YZ= 0.0000 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 5.0018 YYY= 1.7238 ZZZ= -0.0000 XYY= 1.9316 - XXY= 0.8267 XXZ= -0.0000 XZZ= -1.5262 YZZ= 0.2517 - YYZ= -0.0000 XYZ= -0.0000 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -202.4050 YYYY= -63.6374 ZZZZ= -45.9441 XXXY= 0.7668 - XXXZ= 0.0001 YYYX= -2.1711 YYYZ= 0.0000 ZZZX= 0.0000 - ZZZY= 0.0000 XXYY= -46.0494 XXZZ= -45.4192 YYZZ= -20.4599 - XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.5201 - N-N= 7.644568669210D+01 E-N=-4.251611933784D+02 KE= 1.172447989447D+02 - Leave Link 601 at Sat Jun 26 11:37:42 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l9999.exe) - - Test job not archived. - 1\1\GINC-TECH-WN018\SP\UCCSD(T)-FC\6-31+(d')\C3H7(2)\ALONGD\26-Jun-202 - 1\0\\#P Geom=AllCheck Guess=TCheck SCRF=Check Test CCSD(T)/6-31+G(d')\ - \TS0\\0,2\C,0,-1.513972369,0.9993612747,-1.0287792362\C,0,-0.632089740 - 8,0.0070391672,-1.0605594345\C,0,0.0049934853,-0.6049754989,0.16696279 - 36\H,0,-0.3248599175,-0.417527581,-2.0121496937\H,0,-1.9442601682,1.40 - 6109721,-1.9366571951\H,0,-1.8376377857,1.4412221489,-0.0908983006\H,0 - ,1.1478156598,-0.6942225385,-0.0850037267\H,0,0.3428287141,0.289696909 - 8,0.9116741124\H,0,-0.8567830434,-0.7792871906,1.0013052326\H,0,-0.054 - 7748346,-1.7658554125,0.0048454482\\Version=ES64L-G09RevD.01\State=2-A - \HF=-117.4563037\MP2=-117.8568237\MP3=-117.8898028\MP4D=-117.9017892\M - P4DQ=-117.8940969\PUHF=-117.4680117\PMP2-0=-117.8665177\PMP3-0=-117.89 - 6865\MP4SDQ=-117.8986822\CCSD=-117.9041071\CCSD(T)=-117.9194207\S2=0.8 - 65919\S2-1=0.82418\S2A=0.759215\RMSD=8.366e-09\PG=C01 [X(C3H7)]\\@ - - - ... IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES, - TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO. - - DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN - Leave Link 9999 at Sat Jun 26 11:37:43 2021, MaxMem= 3355443200 cpu: 0.1 - Job cpu time: 0 days 0 hours 4 minutes 48.5 seconds. - File lengths (MBytes): RWF= 225 Int= 0 D2E= 0 Chk= 4 Scr= 1 - Normal termination of Gaussian 09 at Sat Jun 26 11:37:43 2021. - (Enter /Local/ce_dana/g09/l1.exe) - Link1: Proceeding to internal job step number 4. - ---------------------------------------------------------- - #P Geom=AllCheck Guess=TCheck SCRF=Check Test MP4SDQ/CBSB4 - ---------------------------------------------------------- - 1/5=1,6=100,7=10,8=5,11=1,29=7,38=1,40=1/1; - 2/12=2,40=1/2; - 3/5=13,11=9,14=-4,16=1,25=1,30=1,70=2,75=-5,116=-2/1,2,3; - 4/5=101/1; - 5/5=2,8=3,13=1,32=2,87=12/2,8; - 8/6=3,9=120000,10=1,87=12/1,4; - 9/5=4,87=12/13; - 6/7=2,8=2,9=2,10=2/1; - 99/5=1,9=1/99; - Leave Link 1 at Sat Jun 26 11:37:43 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l101.exe) - Structure from the checkpoint file: "check.chk" - --- - TS0 - --- - Charge = 0 Multiplicity = 2 - Redundant internal coordinates found in file. - C,0,-1.513972369,0.9993612747,-1.0287792362 - C,0,-0.6320897408,0.0070391672,-1.0605594345 - C,0,0.0049934853,-0.6049754989,0.1669627936 - H,0,-0.3248599175,-0.417527581,-2.0121496937 - H,0,-1.9442601682,1.406109721,-1.9366571951 - H,0,-1.8376377857,1.4412221489,-0.0908983006 - H,0,1.1478156598,-0.6942225385,-0.0850037267 - H,0,0.3428287141,0.2896969098,0.9116741124 - H,0,-0.8567830434,-0.7792871906,1.0013052326 - H,0,-0.0547748346,-1.7658554125,0.0048454482 - Recover connectivity data from disk. - NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 12 12 12 1 1 1 1 1 1 1 - AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 0 1 1 1 1 1 1 1 - AtZEff= -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Sat Jun 26 11:37:43 2021, MaxMem= 3355443200 cpu: 0.8 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -1.513972 0.999361 -1.028779 - 2 6 0 -0.632090 0.007039 -1.060559 - 3 6 0 0.004993 -0.604975 0.166963 - 4 1 0 -0.324860 -0.417528 -2.012150 - 5 1 0 -1.944260 1.406110 -1.936657 - 6 1 0 -1.837638 1.441222 -0.090898 - 7 1 0 1.147816 -0.694223 -0.085004 - 8 1 0 0.342829 0.289697 0.911674 - 9 1 0 -0.856783 -0.779287 1.001305 - 10 1 0 -0.054775 -1.765855 0.004845 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.327942 0.000000 - 3 C 2.512161 1.512365 0.000000 - 4 H 2.094894 1.086357 2.211893 0.000000 - 5 H 1.083898 2.108729 3.502752 2.440043 0.000000 - 6 H 1.086104 2.109614 2.765630 3.071588 1.849169 - 7 H 3.293031 2.147450 1.173667 2.441152 4.171444 - 8 H 2.777894 2.218122 1.212092 3.081350 3.819705 - 9 H 2.777900 2.218126 1.212094 3.081351 3.819711 - 10 H 3.293032 2.147449 1.173668 2.441148 4.171445 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 3.670571 0.000000 - 8 H 2.661878 1.615385 0.000000 - 9 H 2.661888 2.281605 1.609295 0.000000 - 10 H 3.670574 1.613287 2.281605 1.615384 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 8.23D-16 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.331671 -0.218057 0.000000 - 2 6 0 0.199469 0.475880 -0.000000 - 3 6 0 -1.179436 -0.145304 -0.000000 - 4 1 0 0.226966 1.561889 0.000000 - 5 1 0 2.298341 0.272233 0.000000 - 6 1 0 1.331691 -1.304160 -0.000000 - 7 1 0 -1.790543 0.449142 -0.806646 - 8 1 0 -1.193067 -1.051687 -0.804643 - 9 1 0 -1.193073 -1.051682 0.804651 - 10 1 0 -1.790544 0.449149 0.806640 - --------------------------------------------------------------------- - Rotational constants (GHZ): 38.7847031 8.7952874 7.7443916 - Leave Link 202 at Sat Jun 26 11:37:44 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: CBSB4 (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 92 symmetry adapted cartesian basis functions of A symmetry. - There are 92 symmetry adapted basis functions of A symmetry. - 92 basis functions, 145 primitive gaussians, 92 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 76.4456866921 Hartrees. - IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:37:44 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 92 RedAO= T EigKep= 1.49D-04 NBF= 92 - NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 - Leave Link 302 at Sat Jun 26 11:37:44 2021, MaxMem= 3355443200 cpu: 1.4 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:37:44 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.8659 S= 0.5564 - Leave Link 401 at Sat Jun 26 11:37:44 2021, MaxMem= 3355443200 cpu: 0.4 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=19205051. - IVT= 32954 IEndB= 32954 NGot= 3355443200 MDV= 3337104685 - LenX= 3337104685 LenY= 3337095780 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -117.456303730710 - DIIS: error= 1.16D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -117.456303730710 IErMin= 1 ErrMin= 1.16D-02 - ErrMax= 1.16D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-02 BMatP= 6.06D-02 - IDIUse=3 WtCom= 8.84D-01 WtEn= 1.16D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.332 Goal= None Shift= 0.000 - Gap= 0.452 Goal= None Shift= 0.000 - GapD= 0.332 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. - Damping current iteration by 5.00D-01 - RMSDP=3.28D-03 MaxDP=6.70D-02 OVMax= 1.73D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -117.461458389444 Delta-E= -0.005154658734 Rises=F Damp=T - DIIS: error= 6.32D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -117.461458389444 IErMin= 2 ErrMin= 6.32D-03 - ErrMax= 6.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-02 BMatP= 6.06D-02 - IDIUse=3 WtCom= 9.37D-01 WtEn= 6.32D-02 - Coeff-Com: -0.125D+01 0.225D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.118D+01 0.218D+01 - Gap= 0.328 Goal= None Shift= 0.000 - Gap= 0.452 Goal= None Shift= 0.000 - RMSDP=1.99D-03 MaxDP=4.05D-02 DE=-5.15D-03 OVMax= 2.95D-03 - - Cycle 3 Pass 1 IDiag 1: - E= -117.467373880164 Delta-E= -0.005915490720 Rises=F Damp=F - DIIS: error= 1.80D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -117.467373880164 IErMin= 3 ErrMin= 1.80D-04 - ErrMax= 1.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.68D-06 BMatP= 1.88D-02 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.80D-03 - Coeff-Com: 0.227D+00-0.420D+00 0.119D+01 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.227D+00-0.419D+00 0.119D+01 - Gap= 0.328 Goal= None Shift= 0.000 - Gap= 0.451 Goal= None Shift= 0.000 - RMSDP=5.70D-05 MaxDP=1.12D-03 DE=-5.92D-03 OVMax= 1.12D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -117.467377879893 Delta-E= -0.000003999729 Rises=F Damp=F - DIIS: error= 6.20D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -117.467377879893 IErMin= 4 ErrMin= 6.20D-05 - ErrMax= 6.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-06 BMatP= 9.68D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.104D+00-0.189D+00 0.230D+00 0.855D+00 - Coeff: 0.104D+00-0.189D+00 0.230D+00 0.855D+00 - Gap= 0.328 Goal= None Shift= 0.000 - Gap= 0.451 Goal= None Shift= 0.000 - RMSDP=1.67D-05 MaxDP=3.98D-04 DE=-4.00D-06 OVMax= 4.17D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -117.467378386733 Delta-E= -0.000000506840 Rises=F Damp=F - DIIS: error= 3.07D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -117.467378386733 IErMin= 5 ErrMin= 3.07D-05 - ErrMax= 3.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-07 BMatP= 1.19D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.532D-01 0.978D-01-0.212D+00-0.209D+00 0.138D+01 - Coeff: -0.532D-01 0.978D-01-0.212D+00-0.209D+00 0.138D+01 - Gap= 0.328 Goal= None Shift= 0.000 - Gap= 0.451 Goal= None Shift= 0.000 - RMSDP=1.24D-05 MaxDP=3.12D-04 DE=-5.07D-07 OVMax= 3.30D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -117.467378587208 Delta-E= -0.000000200476 Rises=F Damp=F - DIIS: error= 1.73D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -117.467378587208 IErMin= 6 ErrMin= 1.73D-05 - ErrMax= 1.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-08 BMatP= 1.96D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.168D-03-0.429D-03 0.138D-01-0.364D-01-0.248D+00 0.127D+01 - Coeff: 0.168D-03-0.429D-03 0.138D-01-0.364D-01-0.248D+00 0.127D+01 - Gap= 0.328 Goal= None Shift= 0.000 - Gap= 0.451 Goal= None Shift= 0.000 - RMSDP=3.98D-06 MaxDP=8.09D-05 DE=-2.00D-07 OVMax= 1.83D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -117.467378662455 Delta-E= -0.000000075247 Rises=F Damp=F - DIIS: error= 1.32D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -117.467378662455 IErMin= 7 ErrMin= 1.32D-05 - ErrMax= 1.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-08 BMatP= 5.32D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.173D-01-0.317D-01 0.708D-01 0.686D-01-0.477D+00 0.557D-01 - Coeff-Com: 0.130D+01 - Coeff: 0.173D-01-0.317D-01 0.708D-01 0.686D-01-0.477D+00 0.557D-01 - Coeff: 0.130D+01 - Gap= 0.328 Goal= None Shift= 0.000 - Gap= 0.451 Goal= None Shift= 0.000 - RMSDP=3.25D-06 MaxDP=9.49D-05 DE=-7.52D-08 OVMax= 2.19D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -117.467378728973 Delta-E= -0.000000066517 Rises=F Damp=F - DIIS: error= 1.24D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -117.467378728973 IErMin= 8 ErrMin= 1.24D-05 - ErrMax= 1.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-08 BMatP= 3.19D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.653D-02 0.121D-01-0.326D-01-0.142D-01 0.287D+00-0.577D+00 - Coeff-Com: -0.519D+00 0.185D+01 - Coeff: -0.653D-02 0.121D-01-0.326D-01-0.142D-01 0.287D+00-0.577D+00 - Coeff: -0.519D+00 0.185D+01 - Gap= 0.328 Goal= None Shift= 0.000 - Gap= 0.451 Goal= None Shift= 0.000 - RMSDP=3.82D-06 MaxDP=1.27D-04 DE=-6.65D-08 OVMax= 2.89D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -117.467378803264 Delta-E= -0.000000074291 Rises=F Damp=F - DIIS: error= 1.02D-05 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -117.467378803264 IErMin= 9 ErrMin= 1.02D-05 - ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-08 BMatP= 2.12D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.472D-02 0.862D-02-0.119D-01-0.397D-01 0.613D-03 0.682D+00 - Coeff-Com: -0.281D+00-0.244D+01 0.309D+01 - Coeff: -0.472D-02 0.862D-02-0.119D-01-0.397D-01 0.613D-03 0.682D+00 - Coeff: -0.281D+00-0.244D+01 0.309D+01 - Gap= 0.328 Goal= None Shift= 0.000 - Gap= 0.451 Goal= None Shift= 0.000 - RMSDP=6.37D-06 MaxDP=2.27D-04 DE=-7.43D-08 OVMax= 5.15D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -117.467378904563 Delta-E= -0.000000101299 Rises=F Damp=F - DIIS: error= 7.70D-06 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -117.467378904563 IErMin=10 ErrMin= 7.70D-06 - ErrMax= 7.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-09 BMatP= 1.52D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.129D-01-0.237D-01 0.519D-01 0.527D-01-0.351D+00-0.846D-02 - Coeff-Com: 0.102D+01 0.105D+00-0.322D+01 0.336D+01 - Coeff: 0.129D-01-0.237D-01 0.519D-01 0.527D-01-0.351D+00-0.846D-02 - Coeff: 0.102D+01 0.105D+00-0.322D+01 0.336D+01 - Gap= 0.328 Goal= None Shift= 0.000 - Gap= 0.451 Goal= None Shift= 0.000 - RMSDP=1.11D-05 MaxDP=4.02D-04 DE=-1.01D-07 OVMax= 9.11D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -117.467379003216 Delta-E= -0.000000098654 Rises=F Damp=F - DIIS: error= 2.70D-06 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -117.467379003216 IErMin=11 ErrMin= 2.70D-06 - ErrMax= 2.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 8.38D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.118D-02 0.218D-02-0.646D-02 0.644D-03 0.727D-01-0.259D+00 - Coeff-Com: -0.646D-01 0.852D+00-0.581D+00-0.503D+00 0.149D+01 - Coeff: -0.118D-02 0.218D-02-0.646D-02 0.644D-03 0.727D-01-0.259D+00 - Coeff: -0.646D-01 0.852D+00-0.581D+00-0.503D+00 0.149D+01 - Gap= 0.328 Goal= None Shift= 0.000 - Gap= 0.451 Goal= None Shift= 0.000 - RMSDP=4.17D-06 MaxDP=1.49D-04 DE=-9.87D-08 OVMax= 3.39D-04 - - Cycle 12 Pass 1 IDiag 1: - E= -117.467379013922 Delta-E= -0.000000010705 Rises=F Damp=F - DIIS: error= 6.64D-07 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -117.467379013922 IErMin=12 ErrMin= 6.64D-07 - ErrMax= 6.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-10 BMatP= 1.24D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.170D-02 0.314D-02-0.722D-02-0.709D-02 0.482D-01 0.470D-02 - Coeff-Com: -0.141D+00-0.510D-01 0.491D+00-0.464D+00-0.773D-01 0.120D+01 - Coeff: -0.170D-02 0.314D-02-0.722D-02-0.709D-02 0.482D-01 0.470D-02 - Coeff: -0.141D+00-0.510D-01 0.491D+00-0.464D+00-0.773D-01 0.120D+01 - Gap= 0.328 Goal= None Shift= 0.000 - Gap= 0.451 Goal= None Shift= 0.000 - RMSDP=8.06D-07 MaxDP=2.71D-05 DE=-1.07D-08 OVMax= 6.35D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -117.467379014370 Delta-E= -0.000000000449 Rises=F Damp=F - DIIS: error= 2.63D-07 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -117.467379014370 IErMin=13 ErrMin= 2.63D-07 - ErrMax= 2.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-11 BMatP= 1.44D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.308D-03-0.570D-03 0.165D-02 0.696D-03-0.167D-01 0.415D-01 - Coeff-Com: 0.255D-01-0.136D+00 0.422D-01 0.141D+00-0.250D+00-0.142D+00 - Coeff-Com: 0.129D+01 - Coeff: 0.308D-03-0.570D-03 0.165D-02 0.696D-03-0.167D-01 0.415D-01 - Coeff: 0.255D-01-0.136D+00 0.422D-01 0.141D+00-0.250D+00-0.142D+00 - Coeff: 0.129D+01 - Gap= 0.328 Goal= None Shift= 0.000 - Gap= 0.451 Goal= None Shift= 0.000 - RMSDP=1.75D-07 MaxDP=5.36D-06 DE=-4.49D-10 OVMax= 1.23D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -117.467379014404 Delta-E= -0.000000000034 Rises=F Damp=F - DIIS: error= 1.10D-07 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -117.467379014404 IErMin=14 ErrMin= 1.10D-07 - ErrMax= 1.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-12 BMatP= 2.34D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.149D-03-0.272D-03 0.462D-03 0.842D-03-0.898D-03-0.164D-01 - Coeff-Com: 0.105D-01 0.610D-01-0.895D-01 0.149D-01 0.106D+00-0.110D+00 - Coeff-Com: -0.531D+00 0.155D+01 - Coeff: 0.149D-03-0.272D-03 0.462D-03 0.842D-03-0.898D-03-0.164D-01 - Coeff: 0.105D-01 0.610D-01-0.895D-01 0.149D-01 0.106D+00-0.110D+00 - Coeff: -0.531D+00 0.155D+01 - Gap= 0.328 Goal= None Shift= 0.000 - Gap= 0.451 Goal= None Shift= 0.000 - RMSDP=5.47D-08 MaxDP=1.43D-06 DE=-3.40D-11 OVMax= 1.92D-06 - - Cycle 15 Pass 1 IDiag 1: - E= -117.467379014409 Delta-E= -0.000000000005 Rises=F Damp=F - DIIS: error= 4.38D-08 at cycle 15 NSaved= 15. - NSaved=15 IEnMin=15 EnMin= -117.467379014409 IErMin=15 ErrMin= 4.38D-08 - ErrMax= 4.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-13 BMatP= 3.33D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.840D-04 0.154D-03-0.333D-03-0.389D-03 0.201D-02 0.212D-02 - Coeff-Com: -0.760D-02-0.677D-02 0.285D-01-0.217D-01-0.109D-01 0.548D-01 - Coeff-Com: 0.537D-01-0.611D+00 0.152D+01 - Coeff: -0.840D-04 0.154D-03-0.333D-03-0.389D-03 0.201D-02 0.212D-02 - Coeff: -0.760D-02-0.677D-02 0.285D-01-0.217D-01-0.109D-01 0.548D-01 - Coeff: 0.537D-01-0.611D+00 0.152D+01 - Gap= 0.328 Goal= None Shift= 0.000 - Gap= 0.451 Goal= None Shift= 0.000 - RMSDP=2.45D-08 MaxDP=6.67D-07 DE=-4.75D-12 OVMax= 9.50D-07 - - Cycle 16 Pass 1 IDiag 1: - E= -117.467379014410 Delta-E= -0.000000000000 Rises=F Damp=F - DIIS: error= 1.41D-08 at cycle 16 NSaved= 16. - NSaved=16 IEnMin=16 EnMin= -117.467379014410 IErMin=16 ErrMin= 1.41D-08 - ErrMax= 1.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-14 BMatP= 3.49D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.156D-04-0.287D-04 0.717D-04 0.554D-04-0.575D-03 0.638D-03 - Coeff-Com: 0.166D-02-0.286D-02-0.182D-02 0.599D-02-0.563D-02-0.115D-01 - Coeff-Com: 0.345D-01 0.599D-01-0.534D+00 0.145D+01 - Coeff: 0.156D-04-0.287D-04 0.717D-04 0.554D-04-0.575D-03 0.638D-03 - Coeff: 0.166D-02-0.286D-02-0.182D-02 0.599D-02-0.563D-02-0.115D-01 - Coeff: 0.345D-01 0.599D-01-0.534D+00 0.145D+01 - Gap= 0.328 Goal= None Shift= 0.000 - Gap= 0.451 Goal= None Shift= 0.000 - RMSDP=8.41D-09 MaxDP=2.55D-07 DE=-4.26D-13 OVMax= 3.35D-07 - - SCF Done: E(UHF) = -117.467379014 A.U. after 16 cycles - NFock= 16 Conv=0.84D-08 -V/T= 2.0018 - = 0.0000 = 0.0000 = 0.5000 = 0.8621 S= 0.5545 - = 0.00000000000 - KE= 1.172539757950D+02 PE=-4.252017410109D+02 EE= 1.140346995094D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.8621, after 0.7587 - Leave Link 502 at Sat Jun 26 11:37:45 2021, MaxMem= 3355443200 cpu: 6.1 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:37:45 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l801.exe) - Windowed orbitals will be sorted by symmetry type. - ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 - ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - Largest valence mixing into a core orbital is 1.95D-04 - Largest core mixing into a valence orbital is 3.85D-05 - Largest valence mixing into a core orbital is 1.87D-04 - Largest core mixing into a valence orbital is 3.89D-05 - Range of M.O.s used for correlation: 4 92 - NBasis= 92 NAE= 13 NBE= 12 NFC= 3 NFV= 0 - NROrb= 89 NOA= 10 NOB= 9 NVA= 79 NVB= 80 - - **** Warning!!: The largest alpha MO coefficient is 0.42463824D+02 - - - **** Warning!!: The largest beta MO coefficient is 0.43383797D+02 - - Leave Link 801 at Sat Jun 26 11:37:46 2021, MaxMem= 3355443200 cpu: 1.2 - (Enter /Local/ce_dana/g09/l804.exe) - Open-shell transformation, MDV= 3355443200 ITran=3 ISComp=1. - Semi-Direct transformation. - ModeAB= 2 MOrb= 10 LenV= 3354982052 - LASXX= 799330 LTotXX= 799330 LenRXX= 799330 - LTotAB= 824625 MaxLAS= 3807420 LenRXY= 3807420 - NonZer= 3913330 LenScr= 6603264 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 11210014 - MaxDsk= -1 SrtSym= F ITran= 3 - DoSDTr: NPSUse= 10 - JobTyp=1 Pass 1: I= 1 to 10. - (rs|ai) integrals will be sorted in core. - Complete sort for first half transformation. - First half transformation complete. - Begin second half transformation for I= 10. - Begin second half transformation for I= 10. - Complete sort for second half transformation. - Second half transformation complete. - ModeAB= 2 MOrb= 9 LenV= 3354982052 - LASXX= 658746 LTotXX= 658746 LenRXX= 3426678 - LTotAB= 142200 MaxLAS= 3426678 LenRXY= 142200 - NonZer= 3521997 LenScr= 6037504 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 9606382 - MaxDsk= -1 SrtSym= F ITran= 3 - DoSDTr: NPSUse= 10 - JobTyp=2 Pass 1: I= 1 to 9. - (rs|ai) integrals will be sorted in core. - Complete sort for first half transformation. - First half transformation complete. - Complete sort for second half transformation. - Second half transformation complete. - SymMOI: orbitals are not symmetric. - Spin components of T(2) and E(2): - alpha-alpha T2 = 0.1874564681D-01 E2= -0.5123596253D-01 - alpha-beta T2 = 0.1211971338D+00 E2= -0.3431370554D+00 - beta-beta T2 = 0.1866581511D-01 E2= -0.5105200626D-01 - ANorm= 0.1076386824D+01 - E2 = -0.4454250242D+00 EUMP2 = -0.11791280403863D+03 - (S**2,0)= 0.86207D+00 (S**2,1)= 0.82112D+00 - E(PUHF)= -0.11747884164D+03 E(PMP2)= -0.11792226368D+03 - Leave Link 804 at Sat Jun 26 11:37:49 2021, MaxMem= 3355443200 cpu: 27.7 - (Enter /Local/ce_dana/g09/l913.exe) - CIDS: MDV= 3355443200. - Frozen-core window: NFC= 3 NFV= 0. - IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 - Using original routines for 1st iteration, S=T. - Using DD4UQ or CC4UQ for 2nd and later iterations. - Keep R2 and R3 ints in memory in canonical form, NReq=19126960. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - UMP4 with singles,doubles and quadruples - ======================================== - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - E(PMP3)= -0.11795633079D+03 - MP4(R+Q)= 0.96093537D-02 - E3= -0.36707104D-01 EUMP3= -0.11794951114D+03 - E4(DQ)= -0.27496632D-02 UMP4(DQ)= -0.11795226081D+03 - E4(SDQ)= -0.69137840D-02 UMP4(SDQ)= -0.11795642493D+03 - VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: - E(VAR1)= -0.11788350930D+03 E(CISD,4)= -0.11789538604D+03 - Largest amplitude= 4.95D-02 - - S**2, projected HF & approx projected MPn energies after annihilation of - unwanted spin states (see manual for definitions): - - spins (S**2,0) (S**2,1) PUHF PMP2 PMP3 PMP4 - annihilated - s+1 0.74490 0.74941 -117.478842 -117.922264 -117.956331 - s+1,s+2 0.75008 0.74997 -117.478352 -117.921820 -117.955937 - s+1 to s+3 0.75000 0.75000 -117.478359 -117.921824 -117.955938 - s+1 to s+4 0.75000 0.75000 -117.478359 -117.921824 -117.955938 - s+1 to s+5 0.75000 0.75000 -117.478359 - s+1 to s+6 0.75000 0.75000 -117.478359 - - Discarding MO integrals. - Leave Link 913 at Sat Jun 26 11:37:55 2021, MaxMem= 3355443200 cpu: 13.4 - (Enter /Local/ce_dana/g09/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -11.27361 -11.24916 -11.22404 -1.08153 -0.94961 - Alpha occ. eigenvalues -- -0.76842 -0.66296 -0.64065 -0.60409 -0.55862 - Alpha occ. eigenvalues -- -0.49779 -0.37026 -0.24782 - Alpha virt. eigenvalues -- 0.07970 0.09077 0.09769 0.10565 0.12412 - Alpha virt. eigenvalues -- 0.13203 0.13382 0.15940 0.16154 0.18271 - Alpha virt. eigenvalues -- 0.21401 0.22933 0.23530 0.33994 0.36807 - Alpha virt. eigenvalues -- 0.38341 0.40687 0.40941 0.43053 0.50596 - Alpha virt. eigenvalues -- 0.54557 0.76769 0.81075 0.85803 0.89219 - Alpha virt. eigenvalues -- 0.90515 0.97480 0.99372 1.00081 1.00337 - Alpha virt. eigenvalues -- 1.02958 1.06013 1.10182 1.11579 1.14025 - Alpha virt. eigenvalues -- 1.18325 1.21789 1.28711 1.30156 1.30947 - Alpha virt. eigenvalues -- 1.33785 1.34689 1.37377 1.58729 1.61593 - Alpha virt. eigenvalues -- 1.63627 1.68475 1.83493 1.88194 1.92908 - Alpha virt. eigenvalues -- 1.94999 1.99960 2.03242 2.04924 2.06160 - Alpha virt. eigenvalues -- 2.13920 2.16282 2.19214 2.21048 2.27316 - Alpha virt. eigenvalues -- 2.31265 2.32735 2.38226 2.43168 2.43482 - Alpha virt. eigenvalues -- 2.50549 2.61290 2.66252 2.76443 2.77321 - Alpha virt. eigenvalues -- 2.88762 2.95807 3.02614 3.17122 3.32493 - Alpha virt. eigenvalues -- 3.48921 3.60501 3.84078 4.12393 - Beta occ. eigenvalues -- -11.28718 -11.24171 -11.23082 -1.07514 -0.95340 - Beta occ. eigenvalues -- -0.75997 -0.64559 -0.58931 -0.57600 -0.52741 - Beta occ. eigenvalues -- -0.49507 -0.36822 - Beta virt. eigenvalues -- 0.08299 0.09084 0.09936 0.10324 0.12568 - Beta virt. eigenvalues -- 0.12633 0.13496 0.15498 0.16631 0.16747 - Beta virt. eigenvalues -- 0.18428 0.21627 0.22992 0.24129 0.34671 - Beta virt. eigenvalues -- 0.36954 0.40304 0.42250 0.43437 0.44481 - Beta virt. eigenvalues -- 0.50741 0.54645 0.77011 0.80960 0.88933 - Beta virt. eigenvalues -- 0.90405 0.92531 0.97453 0.99421 0.99665 - Beta virt. eigenvalues -- 1.00904 1.03526 1.06582 1.10869 1.14880 - Beta virt. eigenvalues -- 1.15222 1.18076 1.25708 1.29527 1.33740 - Beta virt. eigenvalues -- 1.34021 1.34618 1.36627 1.38875 1.59958 - Beta virt. eigenvalues -- 1.64258 1.66385 1.70797 1.83511 1.88747 - Beta virt. eigenvalues -- 1.93248 1.95224 2.03852 2.04742 2.05593 - Beta virt. eigenvalues -- 2.07512 2.16807 2.18541 2.21398 2.21833 - Beta virt. eigenvalues -- 2.30064 2.31484 2.33475 2.39024 2.43532 - Beta virt. eigenvalues -- 2.44364 2.52007 2.62110 2.66407 2.77245 - Beta virt. eigenvalues -- 2.78588 2.89371 2.95999 3.04255 3.17161 - Beta virt. eigenvalues -- 3.34019 3.48873 3.60528 3.83799 4.12225 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 C 4.825169 0.654289 -0.037608 0.014107 0.368044 0.411034 - 2 C 0.654289 4.887036 0.328261 0.356917 0.012835 -0.036020 - 3 C -0.037608 0.328261 4.889195 -0.012385 0.005394 0.004796 - 4 H 0.014107 0.356917 -0.012385 0.519101 -0.004492 0.002448 - 5 H 0.368044 0.012835 0.005394 -0.004492 0.525673 -0.023924 - 6 H 0.411034 -0.036020 0.004796 0.002448 -0.023924 0.526791 - 7 H -0.004201 0.001588 0.303271 -0.002294 -0.000065 0.000017 - 8 H 0.026694 -0.063475 0.298071 0.001556 -0.000018 0.000492 - 9 H 0.026686 -0.063462 0.298067 0.001556 -0.000018 0.000492 - 10 H -0.004195 0.001578 0.303272 -0.002294 -0.000065 0.000017 - 7 8 9 10 - 1 C -0.004201 0.026694 0.026686 -0.004195 - 2 C 0.001588 -0.063475 -0.063462 0.001578 - 3 C 0.303271 0.298071 0.298067 0.303272 - 4 H -0.002294 0.001556 0.001556 -0.002294 - 5 H -0.000065 -0.000018 -0.000018 -0.000065 - 6 H 0.000017 0.000492 0.000492 0.000017 - 7 H 0.871594 -0.171841 0.064277 -0.165497 - 8 H -0.171841 0.949113 -0.193530 0.064277 - 9 H 0.064277 -0.193530 0.949114 -0.171842 - 10 H -0.165497 0.064277 -0.171842 0.871598 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 C -0.359829 -0.028598 -0.007535 -0.001512 -0.010680 -0.002297 - 2 C -0.028598 0.475810 0.034003 0.005222 0.009713 0.001001 - 3 C -0.007535 0.034003 -0.692534 -0.003850 0.001853 0.002001 - 4 H -0.001512 0.005222 -0.003850 -0.032108 -0.000078 -0.000028 - 5 H -0.010680 0.009713 0.001853 -0.000078 0.025494 -0.000403 - 6 H -0.002297 0.001001 0.002001 -0.000028 -0.000403 0.024654 - 7 H -0.004074 0.027486 -0.011795 -0.000454 -0.000011 0.000019 - 8 H 0.019944 -0.041927 0.026626 0.000365 -0.000011 -0.000105 - 9 H 0.019935 -0.041914 0.026623 0.000365 -0.000011 -0.000105 - 10 H -0.004068 0.027475 -0.011793 -0.000454 -0.000011 0.000019 - 7 8 9 10 - 1 C -0.004074 0.019944 0.019935 -0.004068 - 2 C 0.027486 -0.041927 -0.041914 0.027475 - 3 C -0.011795 0.026626 0.026623 -0.011793 - 4 H -0.000454 0.000365 0.000365 -0.000454 - 5 H -0.000011 -0.000011 -0.000011 -0.000011 - 6 H 0.000019 -0.000105 -0.000105 0.000019 - 7 H 0.612265 -0.186717 0.072472 -0.173265 - 8 H -0.186717 0.747481 -0.209674 0.072472 - 9 H 0.072472 -0.209674 0.747483 -0.186719 - 10 H -0.173265 0.072472 -0.186719 0.612271 - Mulliken charges and spin densities: - 1 2 - 1 C -0.280019 -0.378713 - 2 C -0.079547 0.468273 - 3 C -0.380336 -0.636400 - 4 H 0.125782 -0.032533 - 5 H 0.116639 0.025854 - 6 H 0.113857 0.024758 - 7 H 0.103151 0.335924 - 8 H 0.088662 0.428454 - 9 H 0.088661 0.428456 - 10 H 0.103151 0.335928 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 C -0.049524 -0.328102 - 2 C 0.046235 0.435740 - 3 C 0.003289 0.892361 - Electronic spatial extent (au): = 216.3712 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -0.2531 Y= 0.2048 Z= -0.0000 Tot= 0.3256 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -20.9052 YY= -21.0167 ZZ= -24.3704 - XY= -0.2722 XZ= 0.0000 YZ= 0.0000 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 1.1923 YY= 1.0807 ZZ= -2.2730 - XY= -0.2722 XZ= 0.0000 YZ= 0.0000 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 4.7385 YYY= 1.7447 ZZZ= -0.0000 XYY= 1.9134 - XXY= 0.8402 XXZ= -0.0000 XZZ= -1.4706 YZZ= 0.2657 - YYZ= -0.0000 XYZ= -0.0000 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -202.2210 YYYY= -63.8426 ZZZZ= -45.9419 XXXY= 0.8562 - XXXZ= 0.0001 YYYX= -2.1879 YYYZ= 0.0000 ZZZX= 0.0000 - ZZZY= 0.0000 XXYY= -46.1597 XXZZ= -45.4493 YYZZ= -20.5479 - XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.5576 - N-N= 7.644568669210D+01 E-N=-4.252017411113D+02 KE= 1.172539757950D+02 - Leave Link 601 at Sat Jun 26 11:37:55 2021, MaxMem= 3355443200 cpu: 0.2 - (Enter /Local/ce_dana/g09/l9999.exe) - - Test job not archived. - 1\1\GINC-TECH-WN018\SP\UMP4SDQ-FC\CBSB4\C3H7(2)\ALONGD\26-Jun-2021\0\\ - #P Geom=AllCheck Guess=TCheck SCRF=Check Test MP4SDQ/CBSB4\\TS0\\0,2\C - ,0,-1.513972369,0.9993612747,-1.0287792362\C,0,-0.6320897408,0.0070391 - 672,-1.0605594345\C,0,0.0049934853,-0.6049754989,0.1669627936\H,0,-0.3 - 248599175,-0.417527581,-2.0121496937\H,0,-1.9442601682,1.406109721,-1. - 9366571951\H,0,-1.8376377857,1.4412221489,-0.0908983006\H,0,1.14781565 - 98,-0.6942225385,-0.0850037267\H,0,0.3428287141,0.2896969098,0.9116741 - 124\H,0,-0.8567830434,-0.7792871906,1.0013052326\H,0,-0.0547748346,-1. - 7658554125,0.0048454482\\Version=ES64L-G09RevD.01\State=2-A\HF=-117.46 - 7379\MP2=-117.912804\MP3=-117.9495111\MP4D=-117.9618702\MP4DQ=-117.952 - 2608\MP4SDQ=-117.9564249\PUHF=-117.4788416\PMP2-0=-117.9222637\PMP3-0= - -117.9563308\S2=0.86207\S2-1=0.82112\S2A=0.758695\RMSD=8.407e-09\PG=C0 - 1 [X(C3H7)]\\@ - - - WISDOM IS KNOWING WHAT TO DO, - SKILL IS KNOWING HOW TO DO IT, - AND VIRTUE IS NOT DOING IT. - Leave Link 9999 at Sat Jun 26 11:37:55 2021, MaxMem= 3355443200 cpu: 0.1 - Job cpu time: 0 days 0 hours 0 minutes 52.2 seconds. - File lengths (MBytes): RWF= 225 Int= 0 D2E= 0 Chk= 4 Scr= 1 - Normal termination of Gaussian 09 at Sat Jun 26 11:37:55 2021. - (Enter /Local/ce_dana/g09/l1.exe) - Link1: Proceeding to internal job step number 5. - ---------------------------------------------------------------------- - #P Geom=AllCheck Guess=TCheck SCRF=Check Test MP2/CBSB3 CBSExtrap=(NMi - n=10,MinPop) - ---------------------------------------------------------------------- - 1/5=1,6=100,7=10,8=5,11=1,29=7,38=1,40=1/1; - 2/12=2,40=1/2; - 3/5=12,11=9,14=-4,16=1,25=1,30=1,70=2,75=-5,116=-2/1,2,3; - 4/5=101/1; - 5/5=2,8=3,13=1,32=2,87=12/2,8; - 8/10=1,87=12/1; - 9/16=-3,75=2,81=10,83=4,87=12/6,4; - 6/7=2,8=2,9=2,10=2/1; - 99/5=1,9=1/99; - Leave Link 1 at Sat Jun 26 11:37:55 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l101.exe) - Structure from the checkpoint file: "check.chk" - --- - TS0 - --- - Charge = 0 Multiplicity = 2 - Redundant internal coordinates found in file. - C,0,-1.513972369,0.9993612747,-1.0287792362 - C,0,-0.6320897408,0.0070391672,-1.0605594345 - C,0,0.0049934853,-0.6049754989,0.1669627936 - H,0,-0.3248599175,-0.417527581,-2.0121496937 - H,0,-1.9442601682,1.406109721,-1.9366571951 - H,0,-1.8376377857,1.4412221489,-0.0908983006 - H,0,1.1478156598,-0.6942225385,-0.0850037267 - H,0,0.3428287141,0.2896969098,0.9116741124 - H,0,-0.8567830434,-0.7792871906,1.0013052326 - H,0,-0.0547748346,-1.7658554125,0.0048454482 - Recover connectivity data from disk. - NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 12 12 12 1 1 1 1 1 1 1 - AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 0 1 1 1 1 1 1 1 - AtZEff= -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Sat Jun 26 11:37:56 2021, MaxMem= 3355443200 cpu: 0.8 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -1.513972 0.999361 -1.028779 - 2 6 0 -0.632090 0.007039 -1.060559 - 3 6 0 0.004993 -0.604975 0.166963 - 4 1 0 -0.324860 -0.417528 -2.012150 - 5 1 0 -1.944260 1.406110 -1.936657 - 6 1 0 -1.837638 1.441222 -0.090898 - 7 1 0 1.147816 -0.694223 -0.085004 - 8 1 0 0.342829 0.289697 0.911674 - 9 1 0 -0.856783 -0.779287 1.001305 - 10 1 0 -0.054775 -1.765855 0.004845 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.327942 0.000000 - 3 C 2.512161 1.512365 0.000000 - 4 H 2.094894 1.086357 2.211893 0.000000 - 5 H 1.083898 2.108729 3.502752 2.440043 0.000000 - 6 H 1.086104 2.109614 2.765630 3.071588 1.849169 - 7 H 3.293031 2.147450 1.173667 2.441152 4.171444 - 8 H 2.777894 2.218122 1.212092 3.081350 3.819705 - 9 H 2.777900 2.218126 1.212094 3.081351 3.819711 - 10 H 3.293032 2.147449 1.173668 2.441148 4.171445 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 3.670571 0.000000 - 8 H 2.661878 1.615385 0.000000 - 9 H 2.661888 2.281605 1.609295 0.000000 - 10 H 3.670574 1.613287 2.281605 1.615384 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.04D-15 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.331671 -0.218057 0.000000 - 2 6 0 0.199469 0.475880 -0.000000 - 3 6 0 -1.179436 -0.145304 -0.000000 - 4 1 0 0.226966 1.561889 0.000000 - 5 1 0 2.298341 0.272233 0.000000 - 6 1 0 1.331691 -1.304160 -0.000000 - 7 1 0 -1.790543 0.449142 -0.806646 - 8 1 0 -1.193067 -1.051687 -0.804643 - 9 1 0 -1.193073 -1.051682 0.804651 - 10 1 0 -1.790544 0.449149 0.806640 - --------------------------------------------------------------------- - Rotational constants (GHZ): 38.7847031 8.7952874 7.7443916 - Leave Link 202 at Sat Jun 26 11:37:56 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: CBSB3 (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 187 symmetry adapted cartesian basis functions of A symmetry. - There are 172 symmetry adapted basis functions of A symmetry. - 172 basis functions, 240 primitive gaussians, 187 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 76.4456866921 Hartrees. - IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 11:37:56 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 172 RedAO= T EigKep= 5.13D-05 NBF= 172 - NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 - Leave Link 302 at Sat Jun 26 11:37:56 2021, MaxMem= 3355443200 cpu: 2.1 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 11:37:57 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.8625 S= 0.5547 - Leave Link 401 at Sat Jun 26 11:37:57 2021, MaxMem= 3355443200 cpu: 0.6 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=224806103. - IVT= 114099 IEndB= 114099 NGot= 3355443200 MDV= 3133959340 - LenX= 3133959340 LenY= 3133923930 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -117.489997400564 - DIIS: error= 1.76D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -117.489997400564 IErMin= 1 ErrMin= 1.76D-02 - ErrMax= 1.76D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.67D-02 BMatP= 9.67D-02 - IDIUse=3 WtCom= 8.24D-01 WtEn= 1.76D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.462 Goal= None Shift= 0.000 - Gap= 0.565 Goal= None Shift= 0.000 - GapD= 0.462 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. - RMSDP=3.76D-03 MaxDP=1.34D-01 OVMax= 4.75D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -117.499817020144 Delta-E= -0.009819619579 Rises=F Damp=F - DIIS: error= 1.15D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -117.499817020144 IErMin= 2 ErrMin= 1.15D-03 - ErrMax= 1.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-04 BMatP= 9.67D-02 - IDIUse=3 WtCom= 9.88D-01 WtEn= 1.15D-02 - Coeff-Com: -0.624D-01 0.106D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.617D-01 0.106D+01 - Gap= 0.288 Goal= None Shift= 0.000 - Gap= 0.409 Goal= None Shift= 0.000 - RMSDP=1.02D-03 MaxDP=3.52D-02 DE=-9.82D-03 OVMax= 1.70D-02 - - Cycle 3 Pass 1 IDiag 1: - E= -117.500078274472 Delta-E= -0.000261254328 Rises=F Damp=F - DIIS: error= 2.97D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -117.500078274472 IErMin= 3 ErrMin= 2.97D-04 - ErrMax= 2.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-05 BMatP= 6.67D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.97D-03 - Coeff-Com: -0.324D-02-0.121D-01 0.102D+01 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.323D-02-0.120D-01 0.102D+01 - Gap= 0.288 Goal= None Shift= 0.000 - Gap= 0.411 Goal= None Shift= 0.000 - RMSDP=2.97D-04 MaxDP=1.05D-02 DE=-2.61D-04 OVMax= 5.40D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -117.500101224437 Delta-E= -0.000022949965 Rises=F Damp=F - DIIS: error= 1.14D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -117.500101224437 IErMin= 4 ErrMin= 1.14D-04 - ErrMax= 1.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-06 BMatP= 2.92D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 - Coeff-Com: 0.482D-02-0.872D-01 0.145D+00 0.937D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.482D-02-0.871D-01 0.145D+00 0.937D+00 - Gap= 0.288 Goal= None Shift= 0.000 - Gap= 0.411 Goal= None Shift= 0.000 - RMSDP=1.22D-04 MaxDP=4.40D-03 DE=-2.29D-05 OVMax= 2.44D-03 - - Cycle 5 Pass 1 IDiag 1: - E= -117.500105684697 Delta-E= -0.000004460260 Rises=F Damp=F - DIIS: error= 6.00D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -117.500105684697 IErMin= 5 ErrMin= 6.00D-05 - ErrMax= 6.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.15D-07 BMatP= 5.62D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.148D-02 0.325D-01-0.145D+00-0.316D+00 0.143D+01 - Coeff: -0.148D-02 0.325D-01-0.145D+00-0.316D+00 0.143D+01 - Gap= 0.288 Goal= None Shift= 0.000 - Gap= 0.411 Goal= None Shift= 0.000 - RMSDP=5.39D-05 MaxDP=2.01D-03 DE=-4.46D-06 OVMax= 1.30D-03 - - Cycle 6 Pass 1 IDiag 1: - E= -117.500106769263 Delta-E= -0.000001084566 Rises=F Damp=F - DIIS: error= 2.78D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -117.500106769263 IErMin= 6 ErrMin= 2.78D-05 - ErrMax= 2.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-07 BMatP= 9.15D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.583D-03 0.985D-02-0.556D-02-0.976D-01-0.111D+00 0.120D+01 - Coeff: -0.583D-03 0.985D-02-0.556D-02-0.976D-01-0.111D+00 0.120D+01 - Gap= 0.288 Goal= None Shift= 0.000 - Gap= 0.411 Goal= None Shift= 0.000 - RMSDP=7.07D-06 MaxDP=2.37D-04 DE=-1.08D-06 OVMax= 2.86D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -117.500106985912 Delta-E= -0.000000216649 Rises=F Damp=F - DIIS: error= 2.51D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -117.500106985912 IErMin= 7 ErrMin= 2.51D-05 - ErrMax= 2.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.17D-08 BMatP= 2.23D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.393D-03-0.898D-02 0.452D-01 0.904D-01-0.450D+00 0.164D+00 - Coeff-Com: 0.116D+01 - Coeff: 0.393D-03-0.898D-02 0.452D-01 0.904D-01-0.450D+00 0.164D+00 - Coeff: 0.116D+01 - Gap= 0.288 Goal= None Shift= 0.000 - Gap= 0.411 Goal= None Shift= 0.000 - RMSDP=3.27D-06 MaxDP=9.09D-05 DE=-2.17D-07 OVMax= 2.64D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -117.500107099507 Delta-E= -0.000000113595 Rises=F Damp=F - DIIS: error= 1.91D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -117.500107099507 IErMin= 8 ErrMin= 1.91D-05 - ErrMax= 1.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-08 BMatP= 8.17D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.104D-03 0.290D-02-0.215D-01-0.285D-01 0.234D+00-0.261D+00 - Coeff-Com: -0.592D+00 0.167D+01 - Coeff: -0.104D-03 0.290D-02-0.215D-01-0.285D-01 0.234D+00-0.261D+00 - Coeff: -0.592D+00 0.167D+01 - Gap= 0.288 Goal= None Shift= 0.000 - Gap= 0.411 Goal= None Shift= 0.000 - RMSDP=2.04D-06 MaxDP=6.31D-05 DE=-1.14D-07 OVMax= 2.58D-04 - - Cycle 9 Pass 1 IDiag 1: - E= -117.500107186079 Delta-E= -0.000000086572 Rises=F Damp=F - DIIS: error= 1.61D-05 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -117.500107186079 IErMin= 9 ErrMin= 1.61D-05 - ErrMax= 1.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-08 BMatP= 3.68D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.122D-03 0.249D-02-0.838D-02-0.237D-01 0.571D-01 0.982D-01 - Coeff-Com: -0.219D+00-0.871D+00 0.196D+01 - Coeff: -0.122D-03 0.249D-02-0.838D-02-0.237D-01 0.571D-01 0.982D-01 - Coeff: -0.219D+00-0.871D+00 0.196D+01 - Gap= 0.288 Goal= None Shift= 0.000 - Gap= 0.411 Goal= None Shift= 0.000 - RMSDP=1.75D-06 MaxDP=8.41D-05 DE=-8.66D-08 OVMax= 3.48D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -117.500107282758 Delta-E= -0.000000096679 Rises=F Damp=F - DIIS: error= 1.38D-05 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -117.500107282758 IErMin=10 ErrMin= 1.38D-05 - ErrMax= 1.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-08 BMatP= 2.64D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.264D-03-0.616D-02 0.334D-01 0.630D-01-0.323D+00 0.145D+00 - Coeff-Com: 0.874D+00-0.432D+00-0.281D+01 0.346D+01 - Coeff: 0.264D-03-0.616D-02 0.334D-01 0.630D-01-0.323D+00 0.145D+00 - Coeff: 0.874D+00-0.432D+00-0.281D+01 0.346D+01 - Gap= 0.288 Goal= None Shift= 0.000 - Gap= 0.411 Goal= None Shift= 0.000 - RMSDP=3.46D-06 MaxDP=1.73D-04 DE=-9.67D-08 OVMax= 7.19D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -117.500107434195 Delta-E= -0.000000151437 Rises=F Damp=F - DIIS: error= 9.89D-06 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -117.500107434195 IErMin=11 ErrMin= 9.89D-06 - ErrMax= 9.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.12D-09 BMatP= 1.92D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.419D-04-0.644D-03-0.125D-02 0.408D-02 0.396D-01-0.135D+00 - Coeff-Com: -0.281D-01 0.978D+00-0.121D+01-0.968D+00 0.232D+01 - Coeff: 0.419D-04-0.644D-03-0.125D-02 0.408D-02 0.396D-01-0.135D+00 - Coeff: -0.281D-01 0.978D+00-0.121D+01-0.968D+00 0.232D+01 - Gap= 0.288 Goal= None Shift= 0.000 - Gap= 0.411 Goal= None Shift= 0.000 - RMSDP=4.35D-06 MaxDP=2.20D-04 DE=-1.51D-07 OVMax= 9.14D-04 - - Cycle 12 Pass 1 IDiag 1: - E= -117.500107538151 Delta-E= -0.000000103956 Rises=F Damp=F - DIIS: error= 3.91D-06 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -117.500107538151 IErMin=12 ErrMin= 3.91D-06 - ErrMax= 3.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-09 BMatP= 9.12D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.940D-04 0.218D-02-0.118D-01-0.226D-01 0.121D+00-0.622D-01 - Coeff-Com: -0.287D+00 0.141D+00 0.961D+00-0.124D+01 0.490D-01 0.135D+01 - Coeff: -0.940D-04 0.218D-02-0.118D-01-0.226D-01 0.121D+00-0.622D-01 - Coeff: -0.287D+00 0.141D+00 0.961D+00-0.124D+01 0.490D-01 0.135D+01 - Gap= 0.288 Goal= None Shift= 0.000 - Gap= 0.411 Goal= None Shift= 0.000 - RMSDP=1.84D-06 MaxDP=9.00D-05 DE=-1.04D-07 OVMax= 3.77D-04 - - Cycle 13 Pass 1 IDiag 1: - E= -117.500107552067 Delta-E= -0.000000013916 Rises=F Damp=F - DIIS: error= 1.25D-06 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -117.500107552067 IErMin=13 ErrMin= 1.25D-06 - ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-10 BMatP= 1.67D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.263D-04-0.661D-03 0.439D-02 0.719D-02-0.496D-01 0.371D-01 - Coeff-Com: 0.130D+00-0.258D+00-0.106D+00 0.621D+00-0.467D+00-0.428D+00 - Coeff-Com: 0.151D+01 - Coeff: 0.263D-04-0.661D-03 0.439D-02 0.719D-02-0.496D-01 0.371D-01 - Coeff: 0.130D+00-0.258D+00-0.106D+00 0.621D+00-0.467D+00-0.428D+00 - Coeff: 0.151D+01 - Gap= 0.288 Goal= None Shift= 0.000 - Gap= 0.411 Goal= None Shift= 0.000 - RMSDP=4.33D-07 MaxDP=2.10D-05 DE=-1.39D-08 OVMax= 8.90D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -117.500107552871 Delta-E= -0.000000000803 Rises=F Damp=F - DIIS: error= 2.38D-07 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -117.500107552871 IErMin=14 ErrMin= 2.38D-07 - ErrMax= 2.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-11 BMatP= 2.33D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.534D-05-0.107D-03 0.342D-03 0.110D-02-0.219D-02-0.456D-02 - Coeff-Com: 0.521D-02 0.623D-01-0.119D+00-0.124D-01 0.150D+00-0.597D-01 - Coeff-Com: -0.505D+00 0.148D+01 - Coeff: 0.534D-05-0.107D-03 0.342D-03 0.110D-02-0.219D-02-0.456D-02 - Coeff: 0.521D-02 0.623D-01-0.119D+00-0.124D-01 0.150D+00-0.597D-01 - Coeff: -0.505D+00 0.148D+01 - Gap= 0.288 Goal= None Shift= 0.000 - Gap= 0.411 Goal= None Shift= 0.000 - RMSDP=9.98D-08 MaxDP=3.77D-06 DE=-8.03D-10 OVMax= 1.61D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -117.500107552913 Delta-E= -0.000000000042 Rises=F Damp=F - DIIS: error= 9.23D-08 at cycle 15 NSaved= 15. - NSaved=15 IEnMin=15 EnMin= -117.500107552913 IErMin=15 ErrMin= 9.23D-08 - ErrMax= 9.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-12 BMatP= 2.50D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.401D-05 0.917D-04-0.474D-03-0.983D-03 0.473D-02-0.886D-03 - Coeff-Com: -0.133D-01 0.591D-03 0.485D-01-0.461D-01-0.139D-01 0.580D-01 - Coeff-Com: 0.513D-01-0.549D+00 0.146D+01 - Coeff: -0.401D-05 0.917D-04-0.474D-03-0.983D-03 0.473D-02-0.886D-03 - Coeff: -0.133D-01 0.591D-03 0.485D-01-0.461D-01-0.139D-01 0.580D-01 - Coeff: 0.513D-01-0.549D+00 0.146D+01 - Gap= 0.288 Goal= None Shift= 0.000 - Gap= 0.411 Goal= None Shift= 0.000 - RMSDP=2.63D-08 MaxDP=9.07D-07 DE=-4.23D-11 OVMax= 1.82D-06 - - Cycle 16 Pass 1 IDiag 1: - E= -117.500107552916 Delta-E= -0.000000000003 Rises=F Damp=F - DIIS: error= 3.98D-08 at cycle 16 NSaved= 16. - NSaved=16 IEnMin=16 EnMin= -117.500107552916 IErMin=16 ErrMin= 3.98D-08 - ErrMax= 3.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-13 BMatP= 2.21D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.137D-05-0.331D-04 0.193D-03 0.377D-03-0.213D-02 0.144D-02 - Coeff-Com: 0.505D-02-0.698D-02-0.101D-01 0.248D-01-0.112D-01-0.242D-01 - Coeff-Com: 0.438D-01 0.705D-01-0.684D+00 0.159D+01 - Coeff: 0.137D-05-0.331D-04 0.193D-03 0.377D-03-0.213D-02 0.144D-02 - Coeff: 0.505D-02-0.698D-02-0.101D-01 0.248D-01-0.112D-01-0.242D-01 - Coeff: 0.438D-01 0.705D-01-0.684D+00 0.159D+01 - Gap= 0.288 Goal= None Shift= 0.000 - Gap= 0.411 Goal= None Shift= 0.000 - RMSDP=9.81D-09 MaxDP=3.80D-07 DE=-2.96D-12 OVMax= 7.49D-07 - - SCF Done: E(UHF) = -117.500107553 A.U. after 16 cycles - NFock= 16 Conv=0.98D-08 -V/T= 2.0009 - = 0.0000 = 0.0000 = 0.5000 = 0.8584 S= 0.5528 - = 0.00000000000 - KE= 1.173933054540D+02 PE=-4.254144460682D+02 EE= 1.140753463692D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.8584, after 0.7583 - Leave Link 502 at Sat Jun 26 11:38:05 2021, MaxMem= 3355443200 cpu: 30.0 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 11:38:06 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l801.exe) - ExpMin= 3.60D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 - ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - Largest valence mixing into a core orbital is 1.38D-04 - Largest core mixing into a valence orbital is 3.52D-05 - Largest valence mixing into a core orbital is 1.30D-04 - Largest core mixing into a valence orbital is 3.53D-05 - Range of M.O.s used for correlation: 4 172 - NBasis= 172 NAE= 13 NBE= 12 NFC= 3 NFV= 0 - NROrb= 169 NOA= 10 NOB= 9 NVA= 159 NVB= 160 - - **** Warning!!: The largest alpha MO coefficient is 0.39342218D+02 - - - **** Warning!!: The largest beta MO coefficient is 0.43102608D+02 - - Leave Link 801 at Sat Jun 26 11:38:06 2021, MaxMem= 3355443200 cpu: 1.4 - (Enter /Local/ce_dana/g09/l906.exe) - FulOut=F Deriv=F AODrv=F NAtomX= 10 - MMem= 0 MDisk= 10 MDiskD= 10 - W3Min= 598400 MinDsk= 603330 NBas6D= 187 - NBas2D= 17917 NTT= 17578 LW2= 2000000 - MDV= 3355208042 MDiskM= 89657 NBas2p= 17869 - Disk-based method using OVN memory for 10 occupieds at a time. - Permanent disk used for amplitudes and integrals= 6625530 words. - Estimated scratch disk usage= 95607104 words. - IMap= 1 2 3 4 5 6 7 8 9 10 - Actual scratch disk usage= 71792446 words. - JobTyp=2 Pass 1: I= 1 to 10 NPSUse= 10 ParTrn=T ParDer=T DoDerP=F. - (rs|ai) integrals will be sorted in core. - IMap= 1 2 3 4 5 6 7 8 9 - Actual scratch disk usage= 72229184 words. - JobTyp=3 Pass 1: I= 1 to 9 NPSUse= 10 ParTrn=T ParDer=T DoDerP=F. - (rs|ai) integrals will be sorted in core. - Spin components of T(2) and E(2): - alpha-alpha T2 = 0.2137503604D-01 E2= -0.5895416475D-01 - alpha-beta T2 = 0.1336606276D+00 E2= -0.4013655152D+00 - beta-beta T2 = 0.2068348189D-01 E2= -0.5808230876D-01 - The integrals were generated 2 times. - (S**2,0)= 0.85837D+00 (S**2,1)= 0.81788D+00 - E(PUHF)= -0.11751136682D+03 E(PMP2)= -0.11802775568D+03 - ANorm= 0.1084305836D+01 - E2 = -0.5184019888D+00 EUMP2 = -0.11801850954167D+03 - Leave Link 906 at Sat Jun 26 11:38:14 2021, MaxMem= 3355443200 cpu: 50.5 - (Enter /Local/ce_dana/g09/l904.exe) - - Complete Basis Set (CBS) Extrapolation: - M. R. Nyden and G. A. Petersson, JCP 75, 1843 (1981) - G. A. Petersson and M. A. Al-Laham, JCP 94, 6081 (1991) - G. A. Petersson, T. Tensfeldt, and J. A. Montgomery, JCP 94, 6091 (1991) - J. A. Montgomery, J. W. Ochterski, and G. A. Petersson, JCP 101, 5900 (1994) - - Available Memory in CBS = 3355443200 - Minimum Number of PNO for Extrapolation = 10 - Absolute Overlaps: IRadAn = 5 - LocTrn: ILocal=3 LocCor=F DoCore=F. - LocMO: Using population method - Initial Trace= 0.90000000D+01 Initial TraceA= 0.30085135D+01 - RMSG= 0.11675082D-08 - LocMO: Using population method - Initial Trace= 0.90000000D+01 Initial TraceA= 0.33899914D+01 - RMSG= 0.25810750D-08 - = 0.0000 = 0.0000 = 0.5000 = 0.8584 S= 0.5528 S2Cor= 0.1182 - There are a total of 227866 grid points. - ElSum from orbitals= 24.9999973943 - E2(CBS)= -0.570415 CBS-Int= 0.018462 OIii= 4.536844 - Leave Link 904 at Sat Jun 26 11:38:22 2021, MaxMem= 3355443200 cpu: 29.6 - (Enter /Local/ce_dana/g09/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -11.26953 -11.24220 -11.21726 -1.08186 -0.95036 - Alpha occ. eigenvalues -- -0.76917 -0.66443 -0.64253 -0.60561 -0.56028 - Alpha occ. eigenvalues -- -0.49940 -0.37247 -0.24966 - Alpha virt. eigenvalues -- 0.03798 0.05587 0.05748 0.06303 0.07915 - Alpha virt. eigenvalues -- 0.08686 0.11235 0.12794 0.13250 0.15644 - Alpha virt. eigenvalues -- 0.16428 0.16908 0.18455 0.19911 0.20447 - Alpha virt. eigenvalues -- 0.20483 0.21010 0.22283 0.22479 0.23084 - Alpha virt. eigenvalues -- 0.30818 0.31580 0.33985 0.34501 0.36607 - Alpha virt. eigenvalues -- 0.40374 0.46042 0.49484 0.49703 0.56855 - Alpha virt. eigenvalues -- 0.58500 0.62162 0.64025 0.66943 0.69027 - Alpha virt. eigenvalues -- 0.70486 0.71993 0.72123 0.73859 0.77077 - Alpha virt. eigenvalues -- 0.78342 0.78660 0.79131 0.82142 0.82597 - Alpha virt. eigenvalues -- 0.84534 0.85715 0.88562 0.92742 0.96238 - Alpha virt. eigenvalues -- 0.97645 1.00593 1.05847 1.09855 1.12524 - Alpha virt. eigenvalues -- 1.19653 1.22247 1.26382 1.27168 1.29915 - Alpha virt. eigenvalues -- 1.32608 1.35983 1.39833 1.39833 1.41813 - Alpha virt. eigenvalues -- 1.47336 1.48882 1.50326 1.51358 1.53574 - Alpha virt. eigenvalues -- 1.57888 1.59548 1.63404 1.66633 1.71068 - Alpha virt. eigenvalues -- 1.75359 1.75609 1.76810 1.79885 1.88947 - Alpha virt. eigenvalues -- 1.98626 2.03426 2.16577 2.73523 2.79898 - Alpha virt. eigenvalues -- 2.83282 2.89623 2.96624 3.00420 3.04767 - Alpha virt. eigenvalues -- 3.07258 3.09717 3.11335 3.13184 3.13560 - Alpha virt. eigenvalues -- 3.16955 3.21897 3.23693 3.32239 3.34865 - Alpha virt. eigenvalues -- 3.37783 3.40736 3.42322 3.45969 3.47977 - Alpha virt. eigenvalues -- 3.50969 3.52321 3.58504 3.64653 3.65837 - Alpha virt. eigenvalues -- 3.67965 3.68483 3.71826 3.75545 3.78547 - Alpha virt. eigenvalues -- 3.80343 3.84395 3.97708 3.98400 4.00976 - Alpha virt. eigenvalues -- 4.02685 4.04404 4.07971 4.10583 4.11945 - Alpha virt. eigenvalues -- 4.19498 4.20360 4.23513 4.30423 4.35382 - Alpha virt. eigenvalues -- 4.43599 4.49025 4.53260 4.56861 4.59250 - Alpha virt. eigenvalues -- 4.60138 4.61771 4.66495 4.68181 4.72065 - Alpha virt. eigenvalues -- 4.72677 4.79474 4.86776 4.99681 5.12254 - Alpha virt. eigenvalues -- 5.13603 5.17988 5.42291 5.56671 5.74777 - Alpha virt. eigenvalues -- 5.80567 5.88847 5.92552 5.96919 6.07137 - Alpha virt. eigenvalues -- 6.44565 25.16609 25.20189 25.96426 - Beta occ. eigenvalues -- -11.28318 -11.23491 -11.22386 -1.07548 -0.95399 - Beta occ. eigenvalues -- -0.76088 -0.64696 -0.59101 -0.57848 -0.52969 - Beta occ. eigenvalues -- -0.49682 -0.37044 - Beta virt. eigenvalues -- 0.04018 0.05730 0.05810 0.06611 0.07950 - Beta virt. eigenvalues -- 0.08454 0.08782 0.13280 0.13891 0.14997 - Beta virt. eigenvalues -- 0.16537 0.17083 0.17253 0.18547 0.19983 - Beta virt. eigenvalues -- 0.20490 0.20779 0.21225 0.22392 0.22587 - Beta virt. eigenvalues -- 0.23476 0.31135 0.31848 0.35771 0.36188 - Beta virt. eigenvalues -- 0.38110 0.40915 0.46208 0.49712 0.54325 - Beta virt. eigenvalues -- 0.57365 0.59067 0.62828 0.65096 0.66967 - Beta virt. eigenvalues -- 0.69560 0.70272 0.72181 0.73963 0.74017 - Beta virt. eigenvalues -- 0.78659 0.79032 0.79426 0.80092 0.83436 - Beta virt. eigenvalues -- 0.85522 0.86479 0.88082 0.89736 0.92798 - Beta virt. eigenvalues -- 0.96865 0.98398 1.03132 1.06633 1.09982 - Beta virt. eigenvalues -- 1.13792 1.19772 1.23125 1.26707 1.27371 - Beta virt. eigenvalues -- 1.33296 1.33368 1.37200 1.40875 1.42150 - Beta virt. eigenvalues -- 1.42295 1.48153 1.49003 1.51632 1.51767 - Beta virt. eigenvalues -- 1.54236 1.58408 1.60506 1.63710 1.67455 - Beta virt. eigenvalues -- 1.71394 1.75287 1.76291 1.76836 1.80345 - Beta virt. eigenvalues -- 1.88957 1.98921 2.04551 2.16790 2.73942 - Beta virt. eigenvalues -- 2.82405 2.84172 2.90435 2.97164 3.01370 - Beta virt. eigenvalues -- 3.04748 3.07712 3.09682 3.10373 3.14452 - Beta virt. eigenvalues -- 3.15116 3.17755 3.23045 3.24529 3.32412 - Beta virt. eigenvalues -- 3.34296 3.37713 3.40388 3.43259 3.46387 - Beta virt. eigenvalues -- 3.48112 3.51770 3.52313 3.58807 3.64978 - Beta virt. eigenvalues -- 3.65649 3.67957 3.69353 3.72643 3.76004 - Beta virt. eigenvalues -- 3.78291 3.80905 3.85151 3.97550 3.98579 - Beta virt. eigenvalues -- 4.01668 4.02863 4.04410 4.08933 4.10386 - Beta virt. eigenvalues -- 4.15340 4.20125 4.21426 4.23663 4.30672 - Beta virt. eigenvalues -- 4.36360 4.44068 4.49199 4.54983 4.58330 - Beta virt. eigenvalues -- 4.59313 4.61646 4.63133 4.68326 4.69164 - Beta virt. eigenvalues -- 4.73451 4.73663 4.80581 4.87161 4.99865 - Beta virt. eigenvalues -- 5.12425 5.13852 5.18608 5.42986 5.56476 - Beta virt. eigenvalues -- 5.76326 5.80722 5.89585 5.93903 5.97323 - Beta virt. eigenvalues -- 6.07136 6.44594 25.16075 25.19789 25.96427 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 C 4.790756 0.672882 -0.006048 -0.025431 0.411885 0.435895 - 2 C 0.672882 4.871079 0.151342 0.431797 -0.020365 -0.052318 - 3 C -0.006048 0.151342 4.906574 -0.060818 0.006118 -0.000923 - 4 H -0.025431 0.431797 -0.060818 0.536660 -0.005288 0.002204 - 5 H 0.411885 -0.020365 0.006118 -0.005288 0.548567 -0.024791 - 6 H 0.435895 -0.052318 -0.000923 0.002204 -0.024791 0.548553 - 7 H 0.003205 -0.021073 0.334031 -0.004988 -0.000044 0.000168 - 8 H -0.000453 -0.041746 0.294494 0.004745 -0.000374 -0.000915 - 9 H -0.000454 -0.041744 0.294493 0.004745 -0.000374 -0.000915 - 10 H 0.003206 -0.021076 0.334028 -0.004988 -0.000044 0.000168 - 7 8 9 10 - 1 C 0.003205 -0.000453 -0.000454 0.003206 - 2 C -0.021073 -0.041746 -0.041744 -0.021076 - 3 C 0.334031 0.294494 0.294493 0.334028 - 4 H -0.004988 0.004745 0.004745 -0.004988 - 5 H -0.000044 -0.000374 -0.000374 -0.000044 - 6 H 0.000168 -0.000915 -0.000915 0.000168 - 7 H 1.111004 -0.320784 0.178125 -0.323444 - 8 H -0.320784 1.222015 -0.375589 0.178127 - 9 H 0.178125 -0.375589 1.222018 -0.320787 - 10 H -0.323444 0.178127 -0.320787 1.111011 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 C -0.344672 0.016841 -0.007668 -0.003331 -0.010076 -0.002956 - 2 C 0.016841 0.334764 0.069988 -0.000354 0.006422 0.001466 - 3 C -0.007668 0.069988 -0.704767 0.004370 0.000790 -0.001452 - 4 H -0.003331 -0.000354 0.004370 -0.031351 0.001030 -0.000582 - 5 H -0.010076 0.006422 0.000790 0.001030 0.026355 -0.001159 - 6 H -0.002956 0.001466 -0.001452 -0.000582 -0.001159 0.023533 - 7 H 0.006160 0.006560 -0.000649 -0.005265 -0.000367 0.000139 - 8 H -0.007047 -0.017386 0.015895 0.003879 0.000482 -0.000311 - 9 H -0.007047 -0.017384 0.015897 0.003879 0.000482 -0.000311 - 10 H 0.006161 0.006556 -0.000651 -0.005264 -0.000367 0.000139 - 7 8 9 10 - 1 C 0.006160 -0.007047 -0.007047 0.006161 - 2 C 0.006560 -0.017386 -0.017384 0.006556 - 3 C -0.000649 0.015895 0.015897 -0.000651 - 4 H -0.005265 0.003879 0.003879 -0.005264 - 5 H -0.000367 0.000482 0.000482 -0.000367 - 6 H 0.000139 -0.000311 -0.000311 0.000139 - 7 H 0.813181 -0.353531 0.190539 -0.319798 - 8 H -0.353531 0.991430 -0.388272 0.190539 - 9 H 0.190539 -0.388272 0.991434 -0.353534 - 10 H -0.319798 0.190539 -0.353534 0.813190 - Mulliken charges and spin densities: - 1 2 - 1 C -0.285441 -0.353636 - 2 C 0.071223 0.407474 - 3 C -0.253291 -0.608246 - 4 H 0.121362 -0.032988 - 5 H 0.084710 0.023591 - 6 H 0.092874 0.018507 - 7 H 0.043800 0.336967 - 8 H 0.040482 0.435679 - 9 H 0.040481 0.435681 - 10 H 0.043799 0.336971 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 C -0.107856 -0.311539 - 2 C 0.192585 0.374487 - 3 C -0.084729 0.937052 - Electronic spatial extent (au): = 216.7295 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -0.1844 Y= 0.2145 Z= -0.0000 Tot= 0.2829 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -20.9280 YY= -21.2672 ZZ= -24.5789 - XY= -0.2308 XZ= 0.0000 YZ= 0.0000 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 1.3301 YY= 0.9908 ZZ= -2.3209 - XY= -0.2308 XZ= 0.0000 YZ= 0.0000 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 5.8035 YYY= 2.1607 ZZZ= -0.0000 XYY= 2.4348 - XXY= 0.5292 XXZ= -0.0000 XZZ= -0.7283 YZZ= 0.4925 - YYZ= -0.0000 XYZ= -0.0000 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -203.2453 YYYY= -66.2135 ZZZZ= -48.0785 XXXY= 1.5828 - XXXZ= 0.0001 YYYX= -2.3534 YYYZ= 0.0000 ZZZX= 0.0000 - ZZZY= 0.0000 XXYY= -47.0608 XXZZ= -46.3836 YYZZ= -22.0805 - XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.4495 - N-N= 7.644568669210D+01 E-N=-4.254144461204D+02 KE= 1.173933054540D+02 - Leave Link 601 at Sat Jun 26 11:38:22 2021, MaxMem= 3355443200 cpu: 0.3 - (Enter /Local/ce_dana/g09/l9999.exe) - - Test job not archived. - 1\1\GINC-TECH-WN018\SP\UMP2-FC\CBSB3\C3H7(2)\ALONGD\26-Jun-2021\0\\#P - Geom=AllCheck Guess=TCheck SCRF=Check Test MP2/CBSB3 CBSExtrap=(NMin=1 - 0,MinPop)\\TS0\\0,2\C,0,-1.513972369,0.9993612747,-1.0287792362\C,0,-0 - .6320897408,0.0070391672,-1.0605594345\C,0,0.0049934853,-0.6049754989, - 0.1669627936\H,0,-0.3248599175,-0.417527581,-2.0121496937\H,0,-1.94426 - 01682,1.406109721,-1.9366571951\H,0,-1.8376377857,1.4412221489,-0.0908 - 983006\H,0,1.1478156598,-0.6942225385,-0.0850037267\H,0,0.3428287141,0 - .2896969098,0.9116741124\H,0,-0.8567830434,-0.7792871906,1.0013052326\ - H,0,-0.0547748346,-1.7658554125,0.0048454482\\Version=ES64L-G09RevD.01 - \State=2-A\HF=-117.5001076\MP2=-118.0185095\E2(CBS)=-0.5704151\CBS-Int - =-0.5519532\OIii=4.5368441\PUHF=-117.5113668\PMP2-0=-118.0277557\S2=0. - 85837\S2-1=0.817876\S2A=0.758298\RMSD=9.805e-09\PG=C01 [X(C3H7)]\\@ - - - HUMANKIND PERIODICALLY GOES THROUGH A SPEEDUP OF ITS AFFAIRS, - THEREBY EXPERIENCING THE RACE BETWEEN THE RENEWABLE VITALITY - OF THE LIVING, AND THE BECKONING VITIATION OF DECADENCE. - IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. - ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; - ALL IS POSSIBLE. - - -- THE APOCRYPHA OF MUAD'DIB - CHILDREN OF DUNE, BY FRANK HERBERT - Diagonal vibrational polarizability: - 0.0000000 0.0000000 0.0000000 - 1 imaginary frequencies ignored. - - Complete Basis Set (CBS) Extrapolation: - M. R. Nyden and G. A. Petersson, JCP 75, 1843 (1981) - G. A. Petersson and M. A. Al-Laham, JCP 94, 6081 (1991) - G. A. Petersson, T. Tensfeldt, and J. A. Montgomery, JCP 94, 6091 (1991) - J. A. Montgomery, J. W. Ochterski, and G. A. Petersson, JCP 101, 5900 (1994) - - Temperature= 298.150000 Pressure= 1.000000 - E(ZPE)= 0.074256 E(Thermal)= 0.078823 - E(SCF)= -117.500108 DE(MP2)= -0.518402 - DE(CBS)= -0.052013 DE(MP34)= -0.043621 - DE(CCSD)= -0.020739 DE(Int)= 0.018462 - DE(Empirical)= -0.027302 - CBS-QB3 (0 K)= -118.069467 CBS-QB3 Energy= -118.064899 - CBS-QB3 Enthalpy= -118.063955 CBS-QB3 Free Energy= -118.095751 - - Test job not archived. - 1\1\GINC-TECH-WN018\Mixed\CBS-QB3\CBS-QB3\C3H7(2)\ALONGD\26-Jun-2021\0 - \\#P opt=(ts, calcfc, noeigentest, maxcycles=100, tight, maxstep=5) gu - ess=read cbs-qb3 scf=(tight, direct) integral=(grid=ultrafine, Acc2E=1 - 2) IOp(2/9=2000) scf=xqc\\TS0\\0,2\C,0,-1.513972369,0.9993612747,-1.02 - 87792362\C,0,-0.6320897408,0.0070391672,-1.0605594345\C,0,0.0049934853 - ,-0.6049754989,0.1669627936\H,0,-0.3248599175,-0.417527581,-2.01214969 - 37\H,0,-1.9442601682,1.406109721,-1.9366571951\H,0,-1.8376377857,1.441 - 2221489,-0.0908983006\H,0,1.1478156598,-0.6942225385,-0.0850037267\H,0 - ,0.3428287141,0.2896969098,0.9116741124\H,0,-0.8567830434,-0.779287190 - 6,1.0013052326\H,0,-0.0547748346,-1.7658554125,0.0048454482\\Version=E - S64L-G09RevD.01\State=2-A\HF/CbsB3=-117.5001076\E2(CBS)/CbsB3=-0.57041 - 51\CBS-Int/CbsB3=0.0184619\OIii/CbsB3=4.5368441\MP2/CbsB4=-117.912804\ - MP4(SDQ)/CbsB4=-117.9564249\MP4(SDQ)/6-31+G(d')=-117.8986822\QCISD(T)/ - 6-31+G(d')=-117.9194207\CBSQB3=-118.0694667\FreqCoord=-2.8609931502,1. - 888519117,-1.9441110077,-1.1944765015,0.0133020982,-2.0041668788,0.009 - 4363197,-1.14323801,0.3155139543,-0.6138962755,-0.7890127809,-3.802411 - 8594,-3.674119249,2.6571622855,-3.6597517121,-3.4726321464,2.723515158 - ,-0.1717728941,2.1690572481,-1.3118904731,-0.1606337637,0.6478523802,0 - .547447821,1.7228143948,-1.6190853074,-1.4726393692,1.892192665,-0.103 - 5094365,-3.3369831199,0.00915657\PG=C01 [X(C3H7)]\NImag=1\\0.43561918, - -0.37010283,0.52093319,0.02328944,0.01812060,0.63188936,-0.27431972,0. - 25185923,0.00685994,0.44723298,0.25181030,-0.33404435,-0.01263670,-0.3 - 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.00134817,-0.02052516,-0.01980971,-0.02921672,0.00050982,-0.00006111,0 - .00038719,-0.00162003,-0.00064247,0.00022550,0.00026081,0.00055058,0.0 - 0001376,-0.01164524,-0.00150781,0.01661366,0.00498188,0.01713412,0.005 - 34057,0.03892081,-0.02204473,-0.02415007,-0.01120994,0.00263805,0.0323 - 9650\\0.00000018,-0.00000020,-0.00000008,0.00000007,-0.00000010,-0.000 - 00005,0.00000027,-0.00000023,0.00000013,0.00000014,-0.00000016,0.,0.00 - 000005,-0.00000007,-0.00000018,-0.00000004,0.00000004,-0.00000004,-0.0 - 0000033,0.00000012,0.00000008,-0.00000014,-0.00000002,-0.00000005,-0.0 - 0000013,0.00000010,0.00000009,-0.00000006,0.00000051,0.00000010\\\@ - Job cpu time: 0 days 0 hours 1 minutes 56.4 seconds. - File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 4 Scr= 1 - Normal termination of Gaussian 09 at Sat Jun 26 11:38:22 2021. diff --git a/arc/testing/freq/HO2+N2H4_H2O2+N2H3_freq.out b/arc/testing/freq/HO2+N2H4_H2O2+N2H3_freq.out new file mode 100644 index 0000000000..daecc8c452 --- /dev/null +++ b/arc/testing/freq/HO2+N2H4_H2O2+N2H3_freq.out @@ -0,0 +1,1977 @@ + Entering Gaussian System, Link 0=g16 + Initial command: + /home/gridsan/groups/GRPAPI/Software/g16/l1.exe "/state/partition1/user/alongd/a53580-23472872/Gau-13148.inp" -scrdir="/state/partition1/user/alongd/a53580-23472872/" + Entering Link 1 = /home/gridsan/groups/GRPAPI/Software/g16/l1.exe PID= 13151. + + Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision B.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. + + ****************************************** + Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 + 27-Jul-2023 + ****************************************** + %chk=check.chk + %mem=14336mb + %NProcShared=8 + Will use up to 8 processors via shared memory. + ---------------------------------------------------------------------- + #P guess=read ub3lyp/cbsb7 freq IOp(7/33=1) scf=(tight, direct) integr + al=(grid=ultrafine, Acc2E=12) IOp(2/9=2000) scf=xqc + ---------------------------------------------------------------------- + 1/10=4,30=1,38=1/1,3; + 2/9=2000,12=2,17=6,18=5,40=1/2; + 3/5=4,6=6,7=700,11=2,25=1,27=12,30=1,71=2,74=-5,75=-5,116=2,140=1/1,2,3; + 4/5=1/1; + 5/5=2,8=3,13=1,32=2,38=6,87=12,98=1/2,8; + 8/6=4,10=90,11=11,87=12/1; + 11/6=1,8=1,9=11,15=111,16=1,87=12/1,2,10; + 10/6=1,87=12/2; + 6/7=2,8=2,9=2,10=2,28=1,87=12/1; + 7/8=1,10=1,25=1,33=1,87=12/1,2,3,16; + 1/10=4,30=1/3; + 99//99; + Leave Link 1 at Thu Jul 27 10:05:53 2023, MaxMem= 1879048192 cpu: 0.3 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l101.exe) + --- + TS0 + --- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + O -0.31327 0.89483 1.11376 + O 0.18212 1.55964 -0.01259 + H -0.55002 1.50579 -0.64407 + N 0.01315 -1.20565 -1.00705 + N 0.1432 -1.37138 0.36643 + H -0.81941 -1.66697 -1.35293 + H 0.8317 -1.44449 -1.55181 + H -0.20086 -0.35729 0.84579 + H 1.1416 -1.38748 0.57544 + + ITRead= 0 0 0 0 0 0 0 0 0 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 + NAtoms= 9 NQM= 9 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 + IAtWgt= 16 16 1 14 14 1 1 1 1 + AtmWgt= 15.9949146 15.9949146 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 2 2 1 1 1 1 + AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 8.0000000 8.0000000 1.0000000 7.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Thu Jul 27 10:05:53 2023, MaxMem= 1879048192 cpu: 0.6 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 10:05:53 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 -0.313268 0.894833 1.113755 + 2 8 0 0.182121 1.559639 -0.012586 + 3 1 0 -0.550016 1.505794 -0.644069 + 4 7 0 0.013154 -1.205647 -1.007050 + 5 7 0 0.143200 -1.371377 0.366425 + 6 1 0 -0.819406 -1.666974 -1.352930 + 7 1 0 0.831696 -1.444493 -1.551806 + 8 1 0 -0.200859 -0.357293 0.845792 + 9 1 0 1.141597 -1.387479 0.575441 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 O 0.000000 + 2 O 1.398578 0.000000 + 3 H 1.875971 0.968346 0.000000 + 4 N 3.002729 2.943521 2.792996 0.000000 + 5 N 2.429521 2.955676 3.127261 1.389537 0.000000 + 6 H 3.592153 3.634640 3.262133 1.012725 1.992528 + 7 H 3.726742 3.437434 3.381909 1.011839 2.039358 + 8 H 1.285402 2.134974 2.410952 2.049031 1.173259 + 9 H 2.759595 3.154659 3.566481 1.952108 1.020168 + 6 7 8 9 + 6 H 0.000000 + 7 H 1.677852 0.000000 + 8 H 2.632915 2.827835 0.000000 + 9 H 2.764465 2.150458 1.713640 0.000000 + Stoichiometry H5N2O2(2) + Framework group C1[X(H5N2O2)] + Deg. of freedom 21 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 -1.275006 -0.656458 -0.217271 + 2 8 0 -1.463976 0.650010 0.244741 + 3 1 0 -1.239724 1.193859 -0.524436 + 4 7 0 1.456296 0.587219 -0.119103 + 5 7 0 1.134258 -0.749491 0.081665 + 6 1 0 1.953072 0.715591 -0.992228 + 7 1 0 1.926641 1.040462 0.653661 + 8 1 0 -0.004455 -0.848273 -0.183117 + 9 1 0 1.142454 -0.914148 1.088425 + --------------------------------------------------------------------- + Rotational constants (GHZ): 14.0991550 4.1056832 3.3858268 + Leave Link 202 at Thu Jul 27 10:05:53 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 106 symmetry adapted cartesian basis functions of A symmetry. + There are 102 symmetry adapted basis functions of A symmetry. + 102 basis functions, 168 primitive gaussians, 106 cartesian basis functions + 18 alpha electrons 17 beta electrons + nuclear repulsion energy 130.6626316831 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Jul 27 10:05:53 2023, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 102 RedAO= T EigKep= 5.32D-03 NBF= 102 + NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 106 106 106 106 106 MxSgAt= 9 MxSgA2= 9. + Leave Link 302 at Thu Jul 27 10:05:53 2023, MaxMem= 1879048192 cpu: 0.8 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Jul 27 10:05:53 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.8096 S= 0.5293 + Leave Link 401 at Thu Jul 27 10:05:53 2023, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=35046739. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1851424405 LenY= 1851412728 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + + Cycle 1 Pass 1 IDiag 1: + E= -262.801787055510 + DIIS: error= 2.49D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -262.801787055510 IErMin= 1 ErrMin= 2.49D-02 + ErrMax= 2.49D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-01 BMatP= 3.71D-01 + IDIUse=3 WtCom= 7.51D-01 WtEn= 2.49D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 7.097 Goal= None Shift= 0.000 + Gap= 6.098 Goal= None Shift= 0.000 + GapD= 6.098 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=2.13D-03 MaxDP=4.53D-02 OVMax= 1.40D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -262.840480219195 Delta-E= -0.038693163685 Rises=F Damp=F + DIIS: error= 8.39D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -262.840480219195 IErMin= 2 ErrMin= 8.39D-03 + ErrMax= 8.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-02 BMatP= 3.71D-01 + IDIUse=3 WtCom= 9.16D-01 WtEn= 8.39D-02 + Coeff-Com: 0.144D+00 0.856D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.132D+00 0.868D+00 + Gap= 0.233 Goal= None Shift= 0.000 + Gap= 0.134 Goal= None Shift= 0.000 + RMSDP=1.35D-03 MaxDP=3.45D-02 DE=-3.87D-02 OVMax= 7.31D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -262.836530665053 Delta-E= 0.003949554142 Rises=F Damp=F + DIIS: error= 1.04D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -262.840480219195 IErMin= 2 ErrMin= 8.39D-03 + ErrMax= 1.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-02 BMatP= 3.87D-02 + IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 + Coeff-En: 0.000D+00 0.595D+00 0.405D+00 + Coeff: 0.000D+00 0.595D+00 0.405D+00 + Gap= 0.233 Goal= None Shift= 0.000 + Gap= 0.133 Goal= None Shift= 0.000 + RMSDP=8.89D-04 MaxDP=2.09D-02 DE= 3.95D-03 OVMax= 9.06D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -262.847751094972 Delta-E= -0.011220429919 Rises=F Damp=F + DIIS: error= 2.91D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -262.847751094972 IErMin= 4 ErrMin= 2.91D-03 + ErrMax= 2.91D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-03 BMatP= 3.87D-02 + IDIUse=3 WtCom= 9.71D-01 WtEn= 2.91D-02 + Coeff-Com: -0.883D-02 0.283D+00 0.280D+00 0.445D+00 + Coeff-En: 0.000D+00 0.000D+00 0.782D-02 0.992D+00 + Coeff: -0.857D-02 0.275D+00 0.272D+00 0.461D+00 + Gap= 0.233 Goal= None Shift= 0.000 + Gap= 0.123 Goal= None Shift= 0.000 + RMSDP=2.33D-04 MaxDP=5.12D-03 DE=-1.12D-02 OVMax= 1.42D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -262.848871761749 Delta-E= -0.001120666777 Rises=F Damp=F + DIIS: error= 1.07D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -262.848871761749 IErMin= 5 ErrMin= 1.07D-03 + ErrMax= 1.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-04 BMatP= 5.72D-03 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02 + Coeff-Com: -0.462D-02-0.118D+00-0.208D-01 0.628D-01 0.108D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.457D-02-0.116D+00-0.206D-01 0.621D-01 0.108D+01 + Gap= 0.230 Goal= None Shift= 0.000 + Gap= 0.122 Goal= None Shift= 0.000 + RMSDP=1.70D-04 MaxDP=3.59D-03 DE=-1.12D-03 OVMax= 1.18D-02 + + Cycle 6 Pass 1 IDiag 1: + E= -262.849037281511 Delta-E= -0.000165519762 Rises=F Damp=F + DIIS: error= 7.32D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -262.849037281511 IErMin= 6 ErrMin= 7.32D-04 + ErrMax= 7.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-04 BMatP= 4.23D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.32D-03 + Coeff-Com: -0.886D-03-0.112D+00-0.465D-01-0.389D-01 0.681D+00 0.517D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.879D-03-0.111D+00-0.461D-01-0.386D-01 0.676D+00 0.521D+00 + Gap= 0.229 Goal= None Shift= 0.000 + Gap= 0.121 Goal= None Shift= 0.000 + RMSDP=6.38D-05 MaxDP=1.21D-03 DE=-1.66D-04 OVMax= 4.62D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -262.849080979439 Delta-E= -0.000043697928 Rises=F Damp=F + DIIS: error= 2.16D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -262.849080979439 IErMin= 7 ErrMin= 2.16D-04 + ErrMax= 2.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-05 BMatP= 1.94D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.16D-03 + Coeff-Com: 0.505D-03-0.324D-01-0.190D-01-0.483D-01 0.126D+00 0.323D+00 + Coeff-Com: 0.651D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: 0.504D-03-0.323D-01-0.190D-01-0.482D-01 0.126D+00 0.322D+00 + Coeff: 0.651D+00 + Gap= 0.229 Goal= None Shift= 0.000 + Gap= 0.121 Goal= None Shift= 0.000 + RMSDP=2.93D-05 MaxDP=5.63D-04 DE=-4.37D-05 OVMax= 2.86D-03 + + Cycle 8 Pass 1 IDiag 1: + E= -262.849088811044 Delta-E= -0.000007831606 Rises=F Damp=F + DIIS: error= 7.47D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -262.849088811044 IErMin= 8 ErrMin= 7.47D-05 + ErrMax= 7.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-06 BMatP= 3.26D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.352D-03-0.519D-02-0.527D-02-0.250D-01-0.106D-01 0.109D+00 + Coeff-Com: 0.357D+00 0.580D+00 + Coeff: 0.352D-03-0.519D-02-0.527D-02-0.250D-01-0.106D-01 0.109D+00 + Coeff: 0.357D+00 0.580D+00 + Gap= 0.229 Goal= None Shift= 0.000 + Gap= 0.121 Goal= None Shift= 0.000 + RMSDP=1.11D-05 MaxDP=2.42D-04 DE=-7.83D-06 OVMax= 8.33D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -262.849089956361 Delta-E= -0.000001145317 Rises=F Damp=F + DIIS: error= 5.13D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -262.849089956361 IErMin= 9 ErrMin= 5.13D-05 + ErrMax= 5.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-06 BMatP= 4.51D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.191D-04 0.785D-02 0.333D-02 0.158D-02-0.453D-01-0.477D-01 + Coeff-Com: 0.191D-02 0.370D+00 0.708D+00 + Coeff: 0.191D-04 0.785D-02 0.333D-02 0.158D-02-0.453D-01-0.477D-01 + Coeff: 0.191D-02 0.370D+00 0.708D+00 + Gap= 0.229 Goal= None Shift= 0.000 + Gap= 0.121 Goal= None Shift= 0.000 + RMSDP=6.30D-06 MaxDP=1.04D-04 DE=-1.15D-06 OVMax= 6.98D-04 + + Cycle 10 Pass 1 IDiag 1: + E= -262.849090379206 Delta-E= -0.000000422844 Rises=F Damp=F + DIIS: error= 1.22D-05 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -262.849090379206 IErMin=10 ErrMin= 1.22D-05 + ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-08 BMatP= 1.18D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.471D-04 0.776D-03 0.874D-03 0.585D-02 0.136D-02-0.220D-01 + Coeff-Com: -0.560D-01-0.121D+00-0.588D-01 0.125D+01 + Coeff: -0.471D-04 0.776D-03 0.874D-03 0.585D-02 0.136D-02-0.220D-01 + Coeff: -0.560D-01-0.121D+00-0.588D-01 0.125D+01 + Gap= 0.229 Goal= None Shift= 0.000 + Gap= 0.121 Goal= None Shift= 0.000 + RMSDP=3.94D-06 MaxDP=7.05D-05 DE=-4.23D-07 OVMax= 4.99D-04 + + Cycle 11 Pass 1 IDiag 1: + E= -262.849090444874 Delta-E= -0.000000065669 Rises=F Damp=F + DIIS: error= 2.63D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -262.849090444874 IErMin=11 ErrMin= 2.63D-06 + ErrMax= 2.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-09 BMatP= 5.52D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.554D-05-0.570D-03-0.485D-03-0.969D-03 0.203D-02 0.768D-02 + Coeff-Com: 0.682D-02 0.477D-02-0.410D-01-0.201D+00 0.122D+01 + Coeff: 0.554D-05-0.570D-03-0.485D-03-0.969D-03 0.203D-02 0.768D-02 + Coeff: 0.682D-02 0.477D-02-0.410D-01-0.201D+00 0.122D+01 + Gap= 0.229 Goal= None Shift= 0.000 + Gap= 0.121 Goal= None Shift= 0.000 + RMSDP=1.06D-06 MaxDP=1.94D-05 DE=-6.57D-08 OVMax= 1.49D-04 + + Cycle 12 Pass 1 IDiag 1: + E= -262.849090449504 Delta-E= -0.000000004629 Rises=F Damp=F + DIIS: error= 8.73D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -262.849090449504 IErMin=12 ErrMin= 8.73D-07 + ErrMax= 8.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-10 BMatP= 4.47D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.413D-05-0.846D-04-0.103D-03-0.458D-03-0.163D-04 0.214D-02 + Coeff-Com: 0.370D-02 0.112D-01 0.371D-02-0.102D+00 0.104D-01 0.107D+01 + Coeff: 0.413D-05-0.846D-04-0.103D-03-0.458D-03-0.163D-04 0.214D-02 + Coeff: 0.370D-02 0.112D-01 0.371D-02-0.102D+00 0.104D-01 0.107D+01 + Gap= 0.229 Goal= None Shift= 0.000 + Gap= 0.121 Goal= None Shift= 0.000 + RMSDP=3.41D-07 MaxDP=6.34D-06 DE=-4.63D-09 OVMax= 4.82D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -262.849090449993 Delta-E= -0.000000000489 Rises=F Damp=F + DIIS: error= 3.66D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -262.849090449993 IErMin=13 ErrMin= 3.66D-07 + ErrMax= 3.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-11 BMatP= 3.78D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.539D-06 0.801D-04 0.595D-04 0.149D-03-0.334D-03-0.102D-02 + Coeff-Com: -0.103D-02 0.410D-03 0.646D-02 0.236D-01-0.192D+00 0.907D-01 + Coeff-Com: 0.107D+01 + Coeff: -0.539D-06 0.801D-04 0.595D-04 0.149D-03-0.334D-03-0.102D-02 + Coeff: -0.103D-02 0.410D-03 0.646D-02 0.236D-01-0.192D+00 0.907D-01 + Coeff: 0.107D+01 + Gap= 0.229 Goal= None Shift= 0.000 + Gap= 0.121 Goal= None Shift= 0.000 + RMSDP=1.60D-07 MaxDP=3.08D-06 DE=-4.89D-10 OVMax= 2.30D-05 + + Cycle 14 Pass 1 IDiag 1: + E= -262.849090450083 Delta-E= -0.000000000090 Rises=F Damp=F + DIIS: error= 1.32D-07 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -262.849090450083 IErMin=14 ErrMin= 1.32D-07 + ErrMax= 1.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.09D-12 BMatP= 6.09D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.435D-06 0.881D-05 0.865D-05 0.574D-04-0.805D-05-0.195D-03 + Coeff-Com: -0.403D-03-0.115D-02-0.590D-03 0.115D-01-0.650D-04-0.126D+00 + Coeff-Com: -0.482D-01 0.117D+01 + Coeff: -0.435D-06 0.881D-05 0.865D-05 0.574D-04-0.805D-05-0.195D-03 + Coeff: -0.403D-03-0.115D-02-0.590D-03 0.115D-01-0.650D-04-0.126D+00 + Coeff: -0.482D-01 0.117D+01 + Gap= 0.229 Goal= None Shift= 0.000 + Gap= 0.121 Goal= None Shift= 0.000 + RMSDP=6.04D-08 MaxDP=1.08D-06 DE=-9.02D-11 OVMax= 8.84D-06 + + Cycle 15 Pass 1 IDiag 1: + E= -262.849090450095 Delta-E= -0.000000000012 Rises=F Damp=F + DIIS: error= 5.00D-08 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -262.849090450095 IErMin=15 ErrMin= 5.00D-08 + ErrMax= 5.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-12 BMatP= 7.09D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.306D-07-0.857D-05-0.487D-05-0.177D-04 0.411D-04 0.990D-04 + Coeff-Com: 0.112D-03-0.224D-03-0.763D-03-0.181D-02 0.240D-01-0.182D-01 + Coeff-Com: -0.149D+00 0.942D-01 0.105D+01 + Coeff: 0.306D-07-0.857D-05-0.487D-05-0.177D-04 0.411D-04 0.990D-04 + Coeff: 0.112D-03-0.224D-03-0.763D-03-0.181D-02 0.240D-01-0.182D-01 + Coeff: -0.149D+00 0.942D-01 0.105D+01 + Gap= 0.229 Goal= None Shift= 0.000 + Gap= 0.121 Goal= None Shift= 0.000 + RMSDP=1.78D-08 MaxDP=3.18D-07 DE=-1.19D-11 OVMax= 2.45D-06 + + Cycle 16 Pass 1 IDiag 1: + E= -262.849090450096 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.36D-08 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -262.849090450096 IErMin=16 ErrMin= 1.36D-08 + ErrMax= 1.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-13 BMatP= 1.12D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.481D-07-0.130D-05-0.733D-06-0.716D-05 0.413D-05 0.145D-04 + Coeff-Com: 0.571D-04 0.871D-04 0.134D-03-0.124D-02-0.834D-03 0.151D-01 + Coeff-Com: 0.781D-02-0.120D+00-0.457D-01 0.114D+01 + Coeff: 0.481D-07-0.130D-05-0.733D-06-0.716D-05 0.413D-05 0.145D-04 + Coeff: 0.571D-04 0.871D-04 0.134D-03-0.124D-02-0.834D-03 0.151D-01 + Coeff: 0.781D-02-0.120D+00-0.457D-01 0.114D+01 + Gap= 0.229 Goal= None Shift= 0.000 + Gap= 0.121 Goal= None Shift= 0.000 + RMSDP=4.84D-09 MaxDP=7.55D-08 DE=-9.09D-13 OVMax= 5.99D-07 + + SCF Done: E(UB3LYP) = -262.849090450 A.U. after 16 cycles + NFock= 16 Conv=0.48D-08 -V/T= 2.0024 + = 0.0000 = 0.0000 = 0.5000 = 0.7558 S= 0.5029 + = 0.00000000000 + KE= 2.622250560903D+02 PE=-8.812176640859D+02 EE= 2.254808858623D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7558, after 0.7500 + Leave Link 502 at Thu Jul 27 10:05:57 2023, MaxMem= 1879048192 cpu: 27.2 elap: 3.9 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Thu Jul 27 10:05:57 2023, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 102 + NBasis= 102 NAE= 18 NBE= 17 NFC= 0 NFV= 0 + NROrb= 102 NOA= 18 NOB= 17 NVA= 84 NVB= 85 + Leave Link 801 at Thu Jul 27 10:05:57 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l1101.exe) + Using compressed storage, NAtomX= 9. + Will process 10 centers per pass. + Leave Link 1101 at Thu Jul 27 10:05:58 2023, MaxMem= 1879048192 cpu: 1.2 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Jul 27 10:05:58 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 9. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 1879047354. + G2DrvN: will do 10 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-12. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3107 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Jul 27 10:06:02 2023, MaxMem= 1879048192 cpu: 34.2 elap: 4.3 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l1002.exe) + Minotr: UHF open shell wavefunction. + IDoAtm=111111111 + Direct CPHF calculation. + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + 2697 words used for storage of precomputed grid. + Keep R1 and R2 ints in memory in canonical form, NReq=35027508. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + MDV= 1879048192 using IRadAn= 1. + Solving linear equations simultaneously, MaxMat= 0. + There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. + 27 vectors produced by pass 0 Test12= 9.86D-15 3.33D-09 XBig12= 3.47D+02 1.77D+01. + AX will form 27 AO Fock derivatives at one time. + 27 vectors produced by pass 1 Test12= 9.86D-15 3.33D-09 XBig12= 6.49D+01 1.31D+00. + 27 vectors produced by pass 2 Test12= 9.86D-15 3.33D-09 XBig12= 2.07D+00 3.71D-01. + 27 vectors produced by pass 3 Test12= 9.86D-15 3.33D-09 XBig12= 2.94D-02 2.72D-02. + 27 vectors produced by pass 4 Test12= 9.86D-15 3.33D-09 XBig12= 2.58D-04 2.12D-03. + 27 vectors produced by pass 5 Test12= 9.86D-15 3.33D-09 XBig12= 1.65D-06 1.75D-04. + 18 vectors produced by pass 6 Test12= 9.86D-15 3.33D-09 XBig12= 4.49D-09 8.73D-06. + 3 vectors produced by pass 7 Test12= 9.86D-15 3.33D-09 XBig12= 9.46D-12 4.12D-07. + 2 vectors produced by pass 8 Test12= 9.86D-15 3.33D-09 XBig12= 2.88D-14 2.04D-08. + InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 + Solved reduced A of dimension 185 with 30 vectors. + FullF1: Do perturbations 1 to 3. + Isotropic polarizability for W= 0.000000 41.52 Bohr**3. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Jul 27 10:06:07 2023, MaxMem= 1879048192 cpu: 42.9 elap: 5.4 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Alpha Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Beta Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) + The electronic state is 2-A. + Alpha occ. eigenvalues -- -19.16676 -19.13529 -14.36802 -14.34835 -1.10752 + Alpha occ. eigenvalues -- -0.99958 -0.84132 -0.77237 -0.56788 -0.53068 + Alpha occ. eigenvalues -- -0.49876 -0.47467 -0.41546 -0.38170 -0.36075 + Alpha occ. eigenvalues -- -0.27453 -0.25812 -0.21589 + Alpha virt. eigenvalues -- 0.01334 0.04745 0.06096 0.08355 0.10850 + Alpha virt. eigenvalues -- 0.20209 0.24285 0.31527 0.37097 0.39924 + Alpha virt. eigenvalues -- 0.41431 0.44247 0.53688 0.55092 0.61702 + Alpha virt. eigenvalues -- 0.66700 0.69219 0.71203 0.76494 0.77388 + Alpha virt. eigenvalues -- 0.81266 0.83869 0.87346 0.92025 0.99486 + Alpha virt. eigenvalues -- 1.08999 1.10353 1.13985 1.24656 1.34065 + Alpha virt. eigenvalues -- 1.37633 1.39202 1.49165 1.52228 1.58232 + Alpha virt. eigenvalues -- 1.60181 1.67833 1.70113 1.74595 1.77024 + Alpha virt. eigenvalues -- 1.86464 1.93714 1.95242 2.17145 2.19749 + Alpha virt. eigenvalues -- 2.27112 2.34792 2.35825 2.44341 2.48227 + Alpha virt. eigenvalues -- 2.56013 2.61230 2.64232 2.65745 2.68166 + Alpha virt. eigenvalues -- 2.70112 2.73137 2.84189 2.90527 2.95036 + Alpha virt. eigenvalues -- 3.02007 3.11596 3.14033 3.26139 3.33577 + Alpha virt. eigenvalues -- 3.50630 3.64547 3.71589 3.80325 3.83656 + Alpha virt. eigenvalues -- 4.12922 4.47381 4.64322 4.70999 4.79301 + Alpha virt. eigenvalues -- 4.81895 5.08976 5.27404 5.32638 5.79897 + Alpha virt. eigenvalues -- 35.42173 35.46279 49.74888 49.78032 + Beta occ. eigenvalues -- -19.16308 -19.12425 -14.36346 -14.33950 -1.09412 + Beta occ. eigenvalues -- -0.98637 -0.82159 -0.75500 -0.56295 -0.51986 + Beta occ. eigenvalues -- -0.49194 -0.45281 -0.40570 -0.35177 -0.33461 + Beta occ. eigenvalues -- -0.24994 -0.22776 + Beta virt. eigenvalues -- -0.10694 0.01549 0.05114 0.06438 0.08783 + Beta virt. eigenvalues -- 0.11442 0.20969 0.24876 0.31867 0.37514 + Beta virt. eigenvalues -- 0.40509 0.41724 0.44603 0.54899 0.56447 + Beta virt. eigenvalues -- 0.63085 0.67068 0.70360 0.71755 0.77060 + Beta virt. eigenvalues -- 0.78198 0.81593 0.84335 0.88677 0.92934 + Beta virt. eigenvalues -- 1.00273 1.09874 1.10795 1.14696 1.25090 + Beta virt. eigenvalues -- 1.34457 1.38080 1.39699 1.49671 1.52799 + Beta virt. eigenvalues -- 1.58301 1.60360 1.68188 1.70352 1.74958 + Beta virt. eigenvalues -- 1.78070 1.87367 1.94652 1.95349 2.18214 + Beta virt. eigenvalues -- 2.20532 2.28241 2.35216 2.36044 2.44740 + Beta virt. eigenvalues -- 2.49952 2.57660 2.61952 2.65045 2.65781 + Beta virt. eigenvalues -- 2.68977 2.71541 2.73568 2.85268 2.92283 + Beta virt. eigenvalues -- 2.97434 3.02654 3.12778 3.14585 3.28443 + Beta virt. eigenvalues -- 3.34003 3.52647 3.65670 3.73167 3.81104 + Beta virt. eigenvalues -- 3.85759 4.14771 4.49319 4.64858 4.71622 + Beta virt. eigenvalues -- 4.80381 4.83394 5.10682 5.28231 5.34416 + Beta virt. eigenvalues -- 5.80731 35.43048 35.46789 49.75313 49.79062 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 O 8.220626 0.056138 -0.036835 -0.000073 -0.070336 0.000550 + 2 O 0.056138 7.911704 0.282079 0.006071 -0.002994 0.000682 + 3 H -0.036835 0.282079 0.489245 0.013293 -0.001627 -0.000515 + 4 N -0.000073 0.006071 0.013293 6.420744 0.230066 0.369439 + 5 N -0.070336 -0.002994 -0.001627 0.230066 6.628964 -0.045546 + 6 H 0.000550 0.000682 -0.000515 0.369439 -0.045546 0.472413 + 7 H -0.000905 0.002191 -0.000789 0.372658 -0.030138 -0.038688 + 8 H 0.140609 -0.024158 -0.002929 -0.038767 0.272901 -0.001955 + 9 H 0.008064 0.000390 0.000465 -0.035629 0.348157 0.007462 + 7 8 9 + 1 O -0.000905 0.140609 0.008064 + 2 O 0.002191 -0.024158 0.000390 + 3 H -0.000789 -0.002929 0.000465 + 4 N 0.372658 -0.038767 -0.035629 + 5 N -0.030138 0.272901 0.348157 + 6 H -0.038688 -0.001955 0.007462 + 7 H 0.488210 0.005923 -0.019342 + 8 H 0.005923 0.385488 -0.031485 + 9 H -0.019342 -0.031485 0.513745 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 O 0.459844 -0.051712 0.000224 0.012215 -0.047012 -0.000658 + 2 O -0.051712 0.160613 0.000259 -0.012550 0.013352 0.000337 + 3 H 0.000224 0.000259 -0.005388 0.000564 -0.001497 -0.000137 + 4 N 0.012215 -0.012550 0.000564 0.285184 -0.096053 -0.005920 + 5 N -0.047012 0.013352 -0.001497 -0.096053 0.497705 -0.003277 + 6 H -0.000658 0.000337 -0.000137 -0.005920 -0.003277 0.012883 + 7 H -0.000461 0.000424 -0.000146 -0.003433 -0.000342 0.003399 + 8 H -0.011305 0.002560 0.000582 0.000680 0.019226 -0.000061 + 9 H 0.002520 -0.001132 0.000107 0.001241 0.000418 -0.000945 + 7 8 9 + 1 O -0.000461 -0.011305 0.002520 + 2 O 0.000424 0.002560 -0.001132 + 3 H -0.000146 0.000582 0.000107 + 4 N -0.003433 0.000680 0.001241 + 5 N -0.000342 0.019226 0.000418 + 6 H 0.003399 -0.000061 -0.000945 + 7 H -0.003154 0.000221 -0.000454 + 8 H 0.000221 -0.036998 -0.000239 + 9 H -0.000454 -0.000239 -0.012678 + Mulliken charges and spin densities: + 1 2 + 1 O -0.317840 0.363655 + 2 O -0.232104 0.112151 + 3 H 0.257613 -0.005432 + 4 N -0.337801 0.181928 + 5 N -0.329447 0.382519 + 6 H 0.236156 0.005623 + 7 H 0.220880 -0.003945 + 8 H 0.294372 -0.025335 + 9 H 0.208172 -0.011163 + Sum of Mulliken charges = -0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O -0.317840 0.363655 + 2 O 0.025508 0.106719 + 4 N 0.119235 0.183605 + 5 N 0.173097 0.346021 + APT charges: + 1 + 1 O 0.021694 + 2 O -0.275305 + 3 H 0.189009 + 4 N -0.154009 + 5 N 0.029075 + 6 H 0.099923 + 7 H 0.156393 + 8 H -0.213827 + 9 H 0.147048 + Sum of APT charges = -0.00000 + APT charges with hydrogens summed into heavy atoms: + 1 + 1 O 0.021694 + 2 O -0.086297 + 4 N 0.102307 + 5 N -0.037704 + Electronic spatial extent (au): = 358.7399 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 3.8095 Y= 2.3893 Z= -0.0122 Tot= 4.4968 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -24.1734 YY= -23.6443 ZZ= -21.4923 + XY= 1.3549 XZ= 2.5440 YZ= -2.9156 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -1.0700 YY= -0.5410 ZZ= 1.6110 + XY= 1.3549 XZ= 2.5440 YZ= -2.9156 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 10.5740 YYY= 6.0184 ZZZ= 0.8050 XYY= -1.5902 + XXY= 11.1512 XXZ= -1.1787 XZZ= 4.1178 YZZ= 1.5445 + YYZ= 0.2412 XYZ= 0.8196 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -282.9674 YYYY= -89.7651 ZZZZ= -29.1518 XXXY= 14.7290 + XXXZ= 2.9065 YYYX= 1.1712 YYYZ= -2.8936 ZZZX= 0.9346 + ZZZY= -3.6688 XXYY= -61.1571 XXZZ= -44.4437 YYZZ= -18.3455 + XXYZ= -5.2888 YYXZ= 5.3088 ZZXY= 1.1943 + N-N= 1.306626316831D+02 E-N=-8.812176642542D+02 KE= 2.622250560903D+02 + Exact polarizability: 69.269 0.201 32.357 1.253 -1.185 22.929 + Approx polarizability: 107.581 2.530 50.019 -0.086 0.534 31.322 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.01416 -8.58586 -3.06365 -2.86393 + 2 O(17) 0.01524 -9.23930 -3.29681 -3.08190 + 3 H(1) -0.00222 -9.90909 -3.53581 -3.30532 + 4 N(14) 0.08207 26.51563 9.46144 8.84466 + 5 N(14) 0.00528 1.70703 0.60911 0.56940 + 6 H(1) 0.00485 21.67768 7.73514 7.23090 + 7 H(1) -0.00063 -2.80234 -0.99995 -0.93476 + 8 H(1) -0.01795 -80.21603 -28.62307 -26.75719 + 9 H(1) -0.00592 -26.47731 -9.44776 -8.83188 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 1.539702 -0.864895 -0.674806 + 2 Atom 0.624632 -0.334087 -0.290544 + 3 Atom -0.008921 0.005599 0.003322 + 4 Atom 0.358637 -0.097078 -0.261560 + 5 Atom 0.899407 -0.367849 -0.531558 + 6 Atom -0.003534 -0.015883 0.019417 + 7 Atom -0.000486 -0.004292 0.004778 + 8 Atom 0.148130 -0.074950 -0.073180 + 9 Atom -0.013503 -0.037792 0.051295 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.129383 0.690155 0.048006 + 2 Atom 0.036571 0.193953 -0.019693 + 3 Atom 0.001069 -0.001318 -0.023339 + 4 Atom -0.305530 0.039960 -0.017486 + 5 Atom -0.522017 -0.129238 0.033078 + 6 Atom 0.003127 -0.016468 -0.013349 + 7 Atom 0.008024 0.016868 0.020249 + 8 Atom 0.007337 0.043772 0.008662 + 9 Atom -0.012942 0.000939 -0.018698 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.8828 63.876 22.793 21.307 0.1596 0.7039 -0.6921 + 1 O(17) Bbb -0.8617 62.350 22.248 20.798 -0.2300 0.7083 0.6674 + Bcc 1.7444 -126.226 -45.041 -42.105 0.9600 0.0527 0.2749 + + Baa -0.3592 25.993 9.275 8.670 -0.1564 0.7401 0.6540 + 2 O(17) Bbb -0.3058 22.130 7.897 7.382 -0.1258 -0.6717 0.7300 + Bcc 0.6651 -48.123 -17.172 -16.052 0.9796 0.0320 0.1982 + + Baa -0.0189 -10.090 -3.600 -3.366 0.0218 0.6889 0.7245 + 3 H(1) Bbb -0.0090 -4.798 -1.712 -1.601 0.9987 -0.0481 0.0157 + Bcc 0.0279 14.888 5.312 4.966 0.0457 0.7232 -0.6891 + + Baa -0.2644 -10.196 -3.638 -3.401 -0.1216 -0.1191 0.9854 + 4 N(14) Bbb -0.2500 -9.641 -3.440 -3.216 0.4344 0.8863 0.1607 + Bcc 0.5144 19.838 7.079 6.617 0.8925 -0.4476 0.0560 + + Baa -0.5628 -21.706 -7.745 -7.240 0.3276 0.7891 0.5197 + 5 N(14) Bbb -0.5348 -20.625 -7.359 -6.880 -0.1105 -0.5142 0.8505 + Bcc 1.0976 42.331 15.105 14.120 0.9383 -0.3361 -0.0813 + + Baa -0.0208 -11.113 -3.965 -3.707 0.1997 0.9027 0.3811 + 6 H(1) Bbb -0.0109 -5.821 -2.077 -1.942 0.8820 -0.3351 0.3314 + Bcc 0.0317 16.934 6.042 5.649 -0.4269 -0.2700 0.8631 + + Baa -0.0219 -11.658 -4.160 -3.889 -0.2969 -0.6601 0.6900 + 7 H(1) Bbb -0.0096 -5.126 -1.829 -1.710 0.8145 -0.5522 -0.1778 + Bcc 0.0315 16.785 5.989 5.599 0.4984 0.5093 0.7016 + + Baa -0.0862 -45.985 -16.409 -15.339 -0.1371 -0.5470 0.8258 + 8 H(1) Bbb -0.0706 -37.681 -13.445 -12.569 -0.1344 0.8362 0.5316 + Bcc 0.1568 83.666 29.854 27.908 0.9814 0.0381 0.1882 + + Baa -0.0463 -24.722 -8.821 -8.246 0.3570 0.9181 0.1724 + 9 H(1) Bbb -0.0089 -4.752 -1.695 -1.585 0.9327 -0.3401 -0.1202 + Bcc 0.0552 29.474 10.517 9.831 0.0517 -0.2037 0.9777 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Jul 27 10:06:07 2023, MaxMem= 1879048192 cpu: 1.0 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + SCFChk: SCF convergence 4.84D-09 required 1.00D-08 + ... and contract with generalized density number 0. + Compute integral second derivatives. + Entering OneElI... + Calculate overlap and kinetic energy integrals + NBasis = 106 MinDer = 2 MaxDer = 2 + Requested accuracy = 0.1000D-14 + PrmmSu-InSpLW: IPartL= 0 NPrtUS= 8 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 7 NThAct= 8. + PrSmSu: IncTry= 512 NBBP= 820 NTPThr= 100 NPartT= 8 Incr= 1 LDynOK=F GPUOK=F. + PrsmSu: NPrtUS= 8 ThrOK=T IAlg=2 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 7. + Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. + PRISM was handed 234846545 working-precision words and 820 shell-pairs + PRISM was handed 234846545 working-precision words and 820 shell-pairs + PRISM was handed 234846545 working-precision words and 820 shell-pairs + PRISM was handed 234846545 working-precision words and 820 shell-pairs + PRISM was handed 234846545 working-precision words and 820 shell-pairs + PRISM was handed 234846545 working-precision words and 820 shell-pairs + PRISM was handed 234846545 working-precision words and 820 shell-pairs + PRISM was handed 234846545 working-precision words and 820 shell-pairs + IPart= 7 NShTot= 88 NBatch= 22 AvBLen= 4.0 + IPart= 5 NShTot= 92 NBatch= 24 AvBLen= 3.8 + IPart= 6 NShTot= 92 NBatch= 24 AvBLen= 3.8 + IPart= 4 NShTot= 94 NBatch= 26 AvBLen= 3.6 + IPart= 3 NShTot= 105 NBatch= 32 AvBLen= 3.3 + IPart= 2 NShTot= 110 NBatch= 35 AvBLen= 3.1 + IPart= 1 NShTot= 118 NBatch= 40 AvBLen= 3.0 + IPart= 0 NShTot= 121 NBatch= 42 AvBLen= 2.9 + PrSmSu: NxtVal= 9. + Entering OneElI... + Calculate potential energy integrals + NBasis = 106 MinDer = 2 MaxDer = 2 + Requested accuracy = 0.1000D-14 + PrmmSu-InSpLW: IPartL= 0 NPrtUS= 8 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 7 NThAct= 8. + PrSmSu: IncTry= 512 NBBP= 7209 NTPThr= 100 NPartT= 8 Incr= 9 LDynOK=F GPUOK=F. + PrsmSu: NPrtUS= 8 ThrOK=T IAlg=2 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 7. + Prism: IPart= 0 DynPar=F LinDyn=F Incr= 9. + PRISM was handed 234850638 working-precision words and 801 shell-pairs + PRISM was handed 234850638 working-precision words and 801 shell-pairs + PRISM was handed 234850638 working-precision words and 801 shell-pairs + PRISM was handed 234850638 working-precision words and 801 shell-pairs + PRISM was handed 234850638 working-precision words and 801 shell-pairs + PRISM was handed 234850638 working-precision words and 801 shell-pairs + PRISM was handed 234850638 working-precision words and 801 shell-pairs + PRISM was handed 234850638 working-precision words and 801 shell-pairs + IPart= 6 NShTot= 810 NBatch= 90 AvBLen= 9.0 + IPart= 7 NShTot= 756 NBatch= 84 AvBLen= 9.0 + IPart= 5 NShTot= 828 NBatch= 92 AvBLen= 9.0 + IPart= 4 NShTot= 882 NBatch= 98 AvBLen= 9.0 + IPart= 1 NShTot= 999 NBatch= 111 AvBLen= 9.0 + IPart= 3 NShTot= 936 NBatch= 104 AvBLen= 9.0 + IPart= 0 NShTot= 1062 NBatch= 118 AvBLen= 9.0 + IPart= 2 NShTot= 936 NBatch= 104 AvBLen= 9.0 + PrSmSu: NxtVal= 73. + Polarizability after L701: + 1 2 3 + 1 0.692690D+02 + 2 0.201340D+00 0.323566D+02 + 3 0.125315D+01 -0.118473D+01 0.229291D+02 + Dipole Derivatives after L701: + 1 2 3 4 5 + 1 0.402506D+00 -0.133978D+01 -0.414150D+00 -0.319187D+00 0.124798D+01 + 2 -0.682171D-01 -0.984923D-02 -0.432534D-02 0.648436D-01 -0.424054D+00 + 3 0.320216D-01 0.783675D-01 -0.327574D+00 -0.866824D-01 -0.938433D-01 + 6 7 8 9 10 + 1 0.248186D+00 0.225913D+00 -0.682331D-01 0.160384D+00 0.445524D-01 + 2 -0.468903D-01 -0.490234D-01 0.196320D+00 0.107940D-01 0.153577D+00 + 3 -0.826747D-01 0.775186D-01 0.214584D-01 0.144793D+00 -0.624688D-01 + 11 12 13 14 15 + 1 -0.114846D+01 0.199805D+00 0.348281D+00 0.131376D+01 0.149860D+00 + 2 -0.416192D+00 0.364924D-01 0.252010D+00 -0.136094D+00 -0.645441D-01 + 3 0.194115D-01 -0.903876D-01 0.144138D-01 0.117301D-01 -0.124963D+00 + 16 17 18 19 20 + 1 -0.424664D-01 0.691587D-01 -0.137356D+00 0.162996D+00 0.408450D-02 + 2 -0.109024D+00 0.195213D+00 -0.320296D-01 -0.140370D+00 0.181183D+00 + 3 0.847919D-01 -0.272036D-01 0.147022D+00 -0.467720D-01 0.241709D-01 + 21 22 23 24 25 + 1 0.422719D-01 -0.104110D+01 -0.449483D-01 -0.316734D+00 0.218507D+00 + 2 -0.557633D-03 -0.321372D-01 0.209873D+00 0.780776D-01 -0.716587D-01 + 3 0.124999D+00 -0.239737D-01 0.148621D-01 0.189750D+00 0.111510D-01 + 26 27 + 1 -0.335671D-01 0.677333D-01 + 2 0.203601D+00 0.229829D-01 + 3 -0.489536D-01 0.190357D-01 + Hessian after L701: + 1 2 3 4 5 + 1 0.349072D+01 + 2 0.126746D+01 -0.641875D+00 + 3 0.140840D+00 -0.275888D+01 0.634817D+01 + 4 -0.523806D+01 -0.126181D+01 -0.415761D+00 0.906227D+01 + 5 -0.126959D+01 0.316521D+01 0.299440D+01 0.988003D+00 0.995193D+00 + 6 -0.416232D+00 0.304524D+01 -0.400198D+01 0.135276D+01 -0.106666D+01 + 7 0.127330D+00 0.118648D+00 -0.319340D-01 -0.519562D+01 0.485964D+00 + 8 0.729989D-01 -0.139766D+00 -0.259265D+00 0.616122D+00 -0.345300D+01 + 9 -0.404818D-01 -0.308419D+00 0.268318D+00 -0.751464D+00 -0.191289D+01 + 10 0.468104D+00 0.325985D+00 0.571619D-01 0.652738D+00 0.295816D-01 + 11 0.357154D+00 -0.235362D+00 0.188952D-02 -0.156964D-01 -0.367231D+00 + 12 0.544468D-01 0.265855D-01 -0.333562D+00 -0.187982D+00 -0.744880D-02 + 13 0.234944D+00 0.139684D-01 0.233451D-01 0.491364D+00 -0.386109D+00 + 14 0.124895D+00 -0.215829D+00 0.499261D-01 -0.421183D+00 -0.194358D+00 + 15 -0.528716D-02 0.167584D-01 -0.286520D+00 -0.874179D-01 0.437194D-01 + 16 0.693402D-01 0.267470D-01 -0.211110D-01 0.704742D-01 0.181492D-01 + 17 0.257040D-01 -0.806843D-02 -0.457518D-02 0.449939D-02 -0.223593D-01 + 18 -0.546135D-01 -0.244894D-01 -0.110344D-01 -0.646395D-01 -0.687549D-02 + 19 0.367044D-01 0.205934D-01 0.144534D-01 0.102193D+00 0.266070D-01 + 20 0.294141D-01 0.120850D-03 0.881110D-02 0.344329D-01 -0.227362D-01 + 21 0.435941D-01 0.199983D-01 -0.145686D-02 0.575012D-01 0.137097D-01 + 22 0.726061D+00 -0.502417D+00 0.147954D+00 0.189578D-01 0.145641D+00 + 23 -0.573001D+00 -0.185688D+01 -0.172139D-01 0.108888D+00 -0.957885D-01 + 24 0.123910D+00 -0.271500D-02 -0.200036D+01 0.249066D-01 -0.266359D-01 + 25 0.848560D-01 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Link 701 at Thu Jul 27 10:06:08 2023, MaxMem= 1879048192 cpu: 1.4 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Jul 27 10:06:08 2023, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + ICntrl= 100127. + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. + FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. + PrismS was handed 1878958862 working-precision words and 817 shell-pairs + FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F + NIJTC = 10 NIJTAt= 0 NIJTCD= 0 NIJTT = 10 + IJTBeg= 1 IJTEnd= 10 KLTBeg= 1 KLTEnd= 10 + IPTBeg= 1 IPTEnd= 10 IPTBCv= 1 IPTECv= 10 + IZTBeg= 1 IZTEnd= 10 IZTBCv= 1 IZTECv= 10 + IWTBeg= 11 IWTEnd= 10 IWTBCv= 11 IWTECv= 10 + INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 10 + NCel replicated for PrismC: 1 + CoulSu-InSpLW: IPartL= 0 NPrtUS= 8 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 7 NThAct= 8. + CoulSu: IncTry= 1024 NBBP= 334153 NTPThr= 100 NPartT= 8 Incr= 417 LDynOK=F GPUOK=F. + CoulSu: NPrtUS= 8 ThrOK=T IAlg=2 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 + DoSpLW=F IThBeg= 0 IThEnd= 7. + Enter PrismC: IPart= 0 JobTyp=22 DoJE=F Cont=F. + PrismC: IPart= 0 DynPar=T LinDyn=F Incr= 417 UseFst=F UseS4=T ISplat=2. + PrismC was handed 234850148 working-precision words and 817 shell-pairs + Enter PrismC: IPart= 3 JobTyp=22 DoJE=F Cont=F. + Enter PrismC: IPart= 1 JobTyp=22 DoJE=F Cont=F. + Enter PrismC: IPart= 4 JobTyp=22 DoJE=F Cont=F. + PrismC: IPart= 3 DynPar=T LinDyn=F Incr= 417 UseFst=F UseS4=T ISplat=2. + PrismC was handed 234850148 working-precision words and 817 shell-pairs + PrismC: IPart= 1 DynPar=T LinDyn=F Incr= 417 UseFst=F UseS4=T ISplat=2. + PrismC was handed 234850148 working-precision words and 817 shell-pairs + PrismC: IPart= 4 DynPar=T LinDyn=F Incr= 417 UseFst=F UseS4=T ISplat=2. + PrismC was handed 234850148 working-precision words and 817 shell-pairs + Enter PrismC: IPart= 6 JobTyp=22 DoJE=F Cont=F. + Enter PrismC: IPart= 2 JobTyp=22 DoJE=F Cont=F. + PrismC: IPart= 6 DynPar=T LinDyn=F Incr= 417 UseFst=F UseS4=T ISplat=2. + Enter PrismC: IPart= 5 JobTyp=22 DoJE=F Cont=F. + PrismC: IPart= 2 DynPar=T LinDyn=F Incr= 417 UseFst=F UseS4=T ISplat=2. + PrismC: IPart= 5 DynPar=T LinDyn=F Incr= 417 UseFst=F UseS4=T ISplat=2. + PrismC was handed 234850148 working-precision words and 817 shell-pairs + Enter PrismC: IPart= 7 JobTyp=22 DoJE=F Cont=F. + PrismC was handed 234850148 working-precision words and 817 shell-pairs + PrismC was handed 234850148 working-precision words and 817 shell-pairs + PrismC: IPart= 7 DynPar=T LinDyn=F Incr= 417 UseFst=F UseS4=T ISplat=2. + PrismC was handed 234850148 working-precision words and 817 shell-pairs + IPart= 5 NShTot= 39239 NShNF= 39239 NShFF= 0 MinMC= 7 + NShCPU= 39239 NBCPU= 1305 AvBCPU= 30.1 + NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 + IPart= 4 NShTot= 35707 NShNF= 35707 NShFF= 0 MinMC= 7 + NShCPU= 35707 NBCPU= 1118 AvBCPU= 31.9 + NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 + IPart= 2 NShTot= 35437 NShNF= 35437 NShFF= 0 MinMC= 7 + NShCPU= 35437 NBCPU= 1173 AvBCPU= 30.2 + NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 + IPart= 3 NShTot= 35045 NShNF= 35045 NShFF= 0 MinMC= 7 + NShCPU= 35045 NBCPU= 1082 AvBCPU= 32.4 + NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 + IPart= 6 NShTot= 36755 NShNF= 36755 NShFF= 0 MinMC= 7 + NShCPU= 36755 NBCPU= 1206 AvBCPU= 30.5 + NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 + IPart= 7 NShTot= 37130 NShNF= 37130 NShFF= 0 MinMC= 7 + NShCPU= 37130 NBCPU= 1226 AvBCPU= 30.3 + NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 + IPart= 1 NShTot= 32113 NShNF= 32113 NShFF= 0 MinMC= 7 + NShCPU= 32113 NBCPU= 1272 AvBCPU= 25.2 + NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 + IPart= 0 NShTot= 35498 NShNF= 35498 NShFF= 0 MinMC= 7 + NShCPU= 35498 NBCPU= 1172 AvBCPU= 30.3 + NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 + CoulSu: NxtVal= 355285 LenVP= 234850149 MinMC= 7. + ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. + Remaining memory in FofDFT 1791.98 Mw + CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. + CalDSu-InSpLW: IPartL= 0 NPrtUS= 8 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 7 NThAct= 8. + CalDSu: NPrtUS= 8 ThrOK=T IAlg=1 DoDPD=T LenP= 5671 LenD1P= 0 GPUOK=F + ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 7. + IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. + IPart= 5 22657 of 24984 points in 24 batches and 140 microbatches, Max-NSigAt= 9 Max-NSgAt2= 9 + IPart= 0 22173 of 23816 points in 22 batches and 150 microbatches, Max-NSigAt= 9 Max-NSgAt2= 9 + IPart= 7 22775 of 24638 points in 23 batches and 140 microbatches, Max-NSigAt= 9 Max-NSgAt2= 9 + IPart= 1 22987 of 24892 points in 23 batches and 133 microbatches, Max-NSigAt= 9 Max-NSgAt2= 9 + IPart= 2 21288 of 22982 points in 20 batches and 140 microbatches, Max-NSigAt= 9 Max-NSgAt2= 9 + IPart= 3 23689 of 26582 points in 26 batches and 144 microbatches, Max-NSigAt= 9 Max-NSgAt2= 9 + IPart= 6 25483 of 27962 points in 25 batches and 135 microbatches, Max-NSigAt= 9 Max-NSgAt2= 9 + IPart= 4 24222 of 26078 points in 23 batches and 109 microbatches, Max-NSigAt= 9 Max-NSgAt2= 9 + Polarizability after L703: + 1 2 3 + 1 0.692690D+02 + 2 0.201340D+00 0.323566D+02 + 3 0.125315D+01 -0.118473D+01 0.229291D+02 + Dipole Derivatives after L703: + 1 2 3 4 5 + 1 0.402506D+00 -0.133978D+01 -0.414150D+00 -0.319187D+00 0.124798D+01 + 2 -0.682171D-01 -0.984923D-02 -0.432534D-02 0.648436D-01 -0.424054D+00 + 3 0.320216D-01 0.783675D-01 -0.327574D+00 -0.866824D-01 -0.938433D-01 + 6 7 8 9 10 + 1 0.248186D+00 0.225913D+00 -0.682331D-01 0.160384D+00 0.445524D-01 + 2 -0.468903D-01 -0.490234D-01 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-0.135727D-01 -0.119332D-01 0.420433D-02 -0.364507D-01 0.126909D-01 + 24 -0.489311D-02 0.296960D-02 -0.104179D-02 0.134575D-01 -0.393730D-01 + 25 -0.320346D-02 0.125254D-01 -0.295515D-01 -0.131755D-01 -0.430166D-02 + 26 -0.201299D-01 0.501514D-01 -0.174177D-01 -0.447711D-01 0.142481D-01 + 27 -0.841887D-02 -0.446969D-02 -0.183062D-01 0.717025D-01 -0.411385D+00 + 16 17 18 19 20 + 16 0.118399D+00 + 17 0.415734D-01 0.662298D-01 + 18 -0.171602D+00 -0.332425D-01 0.353983D+00 + 19 0.684396D-02 0.119198D-01 0.174089D-01 0.107602D+00 + 20 0.513982D-02 0.264728D-02 0.368292D-02 0.101991D+00 0.128264D+00 + 21 -0.201885D-01 -0.126750D-01 -0.193903D-01 0.138682D+00 0.128712D+00 + 22 -0.980288D-02 0.261000D-02 -0.714575D-02 -0.115630D-02 0.799083D-02 + 23 -0.469503D-03 -0.140835D-02 0.103824D-02 -0.305592D-02 -0.476465D-02 + 24 0.656773D-03 0.142732D-02 -0.108931D-02 -0.132513D-03 -0.532588D-04 + 25 0.152625D-02 -0.511022D-02 0.232913D-02 -0.364526D-03 0.299873D-03 + 26 0.501392D-03 -0.706871D-02 0.332997D-03 -0.270785D-03 0.249481D-02 + 27 -0.105727D-02 0.129995D-02 0.184196D-02 0.352522D-03 -0.452629D-03 + 21 22 23 24 25 + 21 0.302263D+00 + 22 0.388243D-02 -0.480894D-01 + 23 0.129213D-02 0.247021D-01 0.929674D-01 + 24 0.527656D-03 0.267686D-02 0.325201D-02 0.641345D-01 + 25 0.155642D-02 -0.245009D-02 0.363597D-02 -0.269403D-01 0.340292D-01 + 26 0.138252D-02 0.692265D-02 0.144635D-02 -0.353316D-02 0.184203D-01 + 27 0.371083D-02 0.775231D-02 -0.399213D-03 -0.101656D-01 0.136442D-01 + 26 27 + 26 0.678395D-01 + 27 -0.642502D-01 0.418641D+00 + Leave Link 703 at Thu Jul 27 10:06:15 2023, MaxMem= 1879048192 cpu: 57.9 elap: 7.3 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + FrcOut: + IF = 55 IFX = 82 IFXYZ = 109 + IFFX = 136 IFFFX = 514 IFLen = 27 + IFFLen= 378 IFFFLn= 0 IEDerv= 514 + LEDerv= 1349 IFroze= 2203 ICStrt= 23323 + Dipole = 1.49876966D+00 9.40028646D-01-4.80169051D-03 + DipoleDeriv = 4.02505947D-01-6.82171313D-02 3.20215902D-02 + -1.33978051D+00-9.84923297D-03 7.83674639D-02 + -4.14149534D-01-4.32534315D-03-3.27573805D-01 + -3.19187386D-01 6.48435800D-02-8.66823801D-02 + 1.24798401D+00-4.24054320D-01-9.38433061D-02 + 2.48185549D-01-4.68902979D-02-8.26747451D-02 + 2.25912875D-01-4.90233825D-02 7.75185737D-02 + -6.82331478D-02 1.96320140D-01 2.14584000D-02 + 1.60384070D-01 1.07940455D-02 1.44792653D-01 + 4.45523752D-02 1.53576853D-01-6.24687573D-02 + -1.14845865D+00-4.16192211D-01 1.94115089D-02 + 1.99805008D-01 3.64924203D-02-9.03875668D-02 + 3.48281452D-01 2.52010206D-01 1.44138278D-02 + 1.31376049D+00-1.36093705D-01 1.17300949D-02 + 1.49859726D-01-6.45441230D-02-1.24963111D-01 + -4.24663591D-02-1.09024381D-01 8.47918736D-02 + 6.91586591D-02 1.95213172D-01-2.72035925D-02 + -1.37356392D-01-3.20295756D-02 1.47022256D-01 + 1.62996361D-01-1.40369874D-01-4.67720453D-02 + 4.08450085D-03 1.81182716D-01 2.41708891D-02 + 4.22719428D-02-5.57633466D-04 1.24999007D-01 + -1.04110195D+00-3.21371636D-02-2.39736661D-02 + -4.49482819D-02 2.09872790D-01 1.48620955D-02 + -3.16733709D-01 7.80776457D-02 1.89749629D-01 + 2.18506685D-01-7.16587067D-02 1.11509836D-02 + -3.35670714D-02 2.03600652D-01-4.89535538D-02 + 6.77333384D-02 2.29828616D-02 1.90356818D-02 + Polarizability= 6.92690007D+01 2.01339502D-01 3.23566419D+01 + 1.25315254D+00-1.18472812D+00 2.29290949D+01 + Quadrupole =-7.95544249D-01-4.02222765D-01 1.19776701D+00 + 1.00731700D+00 1.89139812D+00-2.16764731D+00 + VibFq2-Diag1: N= 27 IV= 10 MDV= 1879021795 NE2= 69593399 + Full mass-weighted force constant matrix: + Low frequencies ----1350.1119 -5.7523 -0.0010 -0.0007 -0.0007 2.0678 + Low frequencies --- 3.7411 96.7045 123.8743 + OrtVCM: Ph=1 IPass= 1 DotMx1= 0.00D+00 + OrtVCM: IS= 1 I= 1 IndO= 1 Dot= 1.00D+00 DotN= 1.00D+00 ElMax1= 4.96D-01 ElMax1N= 4.96D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 2 IPass= 1 DotMx2= 0.00D+00 + OrtVCM: IS= 1 I= 2 IndO= 2 Dot= 1.00D+00 DotN= 1.00D+00 ElMax1= 4.96D-01 ElMax1N= 4.96D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 3 IPass= 1 DotMx2= 0.00D+00 + OrtVCM: IS= 1 I= 3 IndO= 3 Dot= 1.00D+00 DotN= 1.00D+00 ElMax1= 4.96D-01 ElMax1N= 4.96D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 4 IPass= 1 DotMx2= 6.60D-17 + OrtVCM: IS= 1 I= 4 IndO= 4 Dot= 1.00D+00 DotN= 1.00D+00 ElMax1= 4.49D-01 ElMax1N= 4.49D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 5 IPass= 1 DotMx2= 2.17D-16 + OrtVCM: IS= 1 I= 5 IndO= 5 Dot= 1.00D+00 DotN= 1.00D+00 ElMax1= 5.09D-01 ElMax1N= 5.09D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 6 IPass= 1 DotMx2= 1.22D-17 + OrtVCM: IS= 1 I= 6 IndO= 6 Dot= 1.00D+00 DotN= 1.00D+00 ElMax1= 4.63D-01 ElMax1N= 4.63D-01 + OrtVCM: Ph=1 IPass= 1 DotMx1= 5.09D-01 + OrtVCM: Ph=1 IPass= 2 DotMx1= 2.32D-16 + OrtVCM: IS= 1 I= 1 IndO= 7 Dot= 7.05D-01 DotN= 7.05D-01 ElMax1= 7.05D-01 ElMax1N= 7.05D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 2 IPass= 1 DotMx2= 9.93D-02 + OrtVCM: Ph=2 NNew= 0 IAdd= 2 IPass= 2 DotMx2= 2.87D-17 + OrtVCM: IS= 1 I= 2 IndO= 8 Dot= 5.62D-01 DotN= 5.62D-01 ElMax1= 5.62D-01 ElMax1N= 5.62D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 3 IPass= 1 DotMx2= 8.48D-02 + OrtVCM: Ph=2 NNew= 0 IAdd= 3 IPass= 2 DotMx2= 2.39D-17 + OrtVCM: IS= 1 I= 3 IndO= 9 Dot= 3.66D-01 DotN= 3.66D-01 ElMax1= 3.66D-01 ElMax1N= 3.66D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 4 IPass= 1 DotMx2= 2.31D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 4 IPass= 2 DotMx2= 1.57D-17 + OrtVCM: IS= 1 I= 4 IndO= 10 Dot= 6.37D-01 DotN= 6.37D-01 ElMax1= 6.37D-01 ElMax1N= 6.37D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 5 IPass= 1 DotMx2= 5.57D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 5 IPass= 2 DotMx2= 1.11D-16 + OrtVCM: IS= 1 I= 5 IndO= 11 Dot= 1.70D-01 DotN= 1.70D-01 ElMax1= 1.84D-01 ElMax1N= 1.84D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 6 IPass= 1 DotMx2= 4.51D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 6 IPass= 2 DotMx2= 3.38D-17 + OrtVCM: IS= 1 I= 6 IndO= 12 Dot= 8.45D-02 DotN= 8.45D-02 ElMax1= 2.23D-01 ElMax1N= 2.23D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 7 IPass= 1 DotMx2= 1.99D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 7 IPass= 2 DotMx2= 5.67D-17 + OrtVCM: IS= 1 I= 7 IndO= 13 Dot= 9.02D-01 DotN= 9.02D-01 ElMax1= 9.02D-01 ElMax1N= 9.02D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 8 IPass= 1 DotMx2= 4.46D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 8 IPass= 2 DotMx2= 6.29D-17 + OrtVCM: IS= 1 I= 8 IndO= 14 Dot= 7.12D-01 DotN= 7.12D-01 ElMax1= 7.12D-01 ElMax1N= 7.12D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 9 IPass= 1 DotMx2= 7.68D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 9 IPass= 2 DotMx2= 7.89D-17 + OrtVCM: IS= 1 I= 9 IndO= 15 Dot= 3.20D-01 DotN= 3.20D-01 ElMax1= 3.20D-01 ElMax1N= 3.20D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 10 IPass= 1 DotMx2= 4.07D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 10 IPass= 2 DotMx2= 1.11D-16 + OrtVCM: IS= 1 I= 10 IndO= 16 Dot= 2.42D-01 DotN= 2.42D-01 ElMax1= 2.47D-01 ElMax1N= 2.47D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 11 IPass= 1 DotMx2= 1.62D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 11 IPass= 2 DotMx2= 2.78D-17 + OrtVCM: IS= 1 I= 11 IndO= 17 Dot= 5.06D-01 DotN= 5.06D-01 ElMax1= 5.06D-01 ElMax1N= 5.06D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 12 IPass= 1 DotMx2= 2.79D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 12 IPass= 2 DotMx2= 5.29D-17 + OrtVCM: IS= 1 I= 12 IndO= 18 Dot= 2.28D-01 DotN= 2.28D-01 ElMax1= 2.60D-01 ElMax1N= 2.60D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 13 IPass= 1 DotMx2= 4.43D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 13 IPass= 2 DotMx2= 1.46D-16 + OrtVCM: IS= 1 I= 13 IndO= 19 Dot= 1.68D-01 DotN= 1.68D-01 ElMax1= 2.39D-01 ElMax1N= 2.39D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 14 IPass= 1 DotMx2= 5.44D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 14 IPass= 2 DotMx2= 1.11D-16 + OrtVCM: IS= 1 I= 14 IndO= 20 Dot= 2.21D-01 DotN= 2.21D-01 ElMax1= 2.33D-01 ElMax1N= 2.33D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 15 IPass= 1 DotMx2= 4.23D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 15 IPass= 2 DotMx2= 1.32D-16 + OrtVCM: IS= 1 I= 15 IndO= 21 Dot= 1.67D-01 DotN= 1.67D-01 ElMax1= 2.39D-01 ElMax1N= 2.39D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 16 IPass= 1 DotMx2= 4.79D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 16 IPass= 2 DotMx2= 5.60D-17 + OrtVCM: IS= 1 I= 16 IndO= 22 Dot= 3.98D-01 DotN= 3.98D-01 ElMax1= 3.98D-01 ElMax1N= 3.98D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 17 IPass= 1 DotMx2= 4.34D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 17 IPass= 2 DotMx2= 1.66D-16 + OrtVCM: IS= 1 I= 17 IndO= 23 Dot= 3.33D-01 DotN= 3.33D-01 ElMax1= 3.33D-01 ElMax1N= 3.33D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 18 IPass= 1 DotMx2= 4.45D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 18 IPass= 2 DotMx2= 2.78D-16 + OrtVCM: IS= 1 I= 18 IndO= 24 Dot= 5.82D-01 DotN= 5.82D-01 ElMax1= 5.82D-01 ElMax1N= 5.82D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 19 IPass= 1 DotMx2= 5.03D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 19 IPass= 2 DotMx2= 5.21D-17 + OrtVCM: IS= 1 I= 19 IndO= 25 Dot= 2.63D-01 DotN= 2.63D-01 ElMax1= 2.75D-01 ElMax1N= 2.75D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 20 IPass= 1 DotMx2= 5.36D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 20 IPass= 2 DotMx2= 1.46D-16 + OrtVCM: IS= 1 I= 20 IndO= 26 Dot= 1.86D-01 DotN= 1.86D-01 ElMax1= 3.09D-01 ElMax1N= 3.09D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 21 IPass= 1 DotMx2= 5.87D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 21 IPass= 2 DotMx2= 2.49D-16 + OrtVCM: IS= 1 I= 21 IndO= 0 Dot= 1.47D-31 DotN= 1.47D-31 ElMax1= 1.56D-16 ElMax1N= 1.56D-16 + SchOr2: IPass= 1 Test2A= 1.00D-01 IOff= 0 NDo= 21 NNew= 20 + OrtVCM: Ph=1 IPass= 1 DotMx1= 5.82D-01 + OrtVCM: Ph=1 IPass= 2 DotMx1= 2.46D-16 + OrtVCM: IS= 1 I= 1 IndO= 27 Dot= 2.24D-01 DotN= 2.24D-01 ElMax1= 2.48D-01 ElMax1N= 2.48D-01 + SchOr2: IPass= 1 Test2A= 1.00D-01 IOff= 21 NDo= 1 NNew= 1 + VibFq2-Diag2: N= 21 IV= 10 MDV= 1879021795 NE2= 89477227 + ****** 1 imaginary frequencies (negative Signs) ****** + Dipole derivative wrt mode 1: -3.49902D+01 -3.71791D+00 3.67211D-01 + Vibrational polarizability contributions from mode 1 18.0753552 0.2040763 0.0019908 + Dipole derivative wrt mode 2: -1.87840D+00 -1.34438D+00 -1.87715D+00 + Vibrational polarizability contributions from mode 2 10.1535212 5.2009883 10.1400693 + Dipole derivative wrt mode 3: -2.82837D-01 -2.72121D-01 -9.06279D-01 + Vibrational polarizability contributions from mode 3 0.1402954 0.1298659 1.4404423 + Dipole derivative wrt mode 4: -6.23240D+00 1.77816D+00 1.17151D+00 + Vibrational polarizability contributions from mode 4 17.0543674 1.3882532 0.6025846 + Dipole derivative wrt mode 5: -3.25667D+00 -8.69599D-01 -5.34346D+00 + Vibrational polarizability contributions from mode 5 2.5932618 0.1849005 6.9814445 + Dipole derivative wrt mode 6: 9.56325D+00 -2.68281D+00 1.34399D+00 + Vibrational polarizability contributions from mode 6 19.0619083 1.5001459 0.3764869 + Dipole derivative wrt mode 7: -4.43623D+00 -2.98369D+00 -2.03613D+00 + Vibrational polarizability contributions from mode 7 1.9921667 0.9011635 0.4196723 + Dipole derivative wrt mode 8: 5.17554D-01 5.91424D+00 -2.82349D+00 + Vibrational polarizability contributions from mode 8 0.0143530 1.8742645 0.4271733 + Dipole derivative wrt mode 9: 2.97046D+00 -6.47526D+00 2.75764D+00 + Vibrational polarizability contributions from mode 9 0.3618845 1.7196402 0.3118879 + Dipole derivative wrt mode 10: 1.13692D+01 -5.93859D+00 -1.46599D+00 + Vibrational polarizability contributions from mode 10 3.4089882 0.9301007 0.0566792 + Dipole derivative wrt mode 11: -3.33518D+00 3.47304D+00 1.13512D+00 + Vibrational polarizability contributions from mode 11 0.2269817 0.2461343 0.0262929 + Dipole derivative wrt mode 12: 7.43728D+00 5.58861D-01 5.81463D-01 + Vibrational polarizability contributions from mode 12 1.1087303 0.0062604 0.0067771 + Dipole derivative wrt mode 13: 3.59715D+00 3.48763D+00 3.54224D-01 + Vibrational polarizability contributions from mode 13 0.1818856 0.1709788 0.0017637 + Dipole derivative wrt mode 14: -6.99148D+00 5.15082D+00 3.04121D+00 + Vibrational polarizability contributions from mode 14 0.6553665 0.3557132 0.1240052 + Dipole derivative wrt mode 15: -6.79344D+00 5.14670D-02 4.21014D+00 + Vibrational polarizability contributions from mode 15 0.5122519 0.0000294 0.1967421 + Dipole derivative wrt mode 16: -4.94361D+00 7.34114D+00 5.33237D-01 + Vibrational polarizability contributions from mode 16 0.2496990 0.5506239 0.0029051 + Dipole derivative wrt mode 17: 4.08083D+00 -2.11203D-02 -2.53164D-03 + Vibrational polarizability contributions from mode 17 0.1603341 0.0000043 0.0000001 + Dipole derivative wrt mode 18: 1.92033D+00 -4.75521D-01 6.07743D-01 + Vibrational polarizability contributions from mode 18 0.0082300 0.0005046 0.0008243 + Dipole derivative wrt mode 19: -5.21143D+00 -6.14933D-01 3.42935D-01 + Vibrational polarizability contributions from mode 19 0.0593855 0.0008268 0.0002572 + Dipole derivative wrt mode 20: 7.47435D-01 4.27555D-01 3.90542D+00 + Vibrational polarizability contributions from mode 20 0.0011492 0.0003761 0.0313763 + Dipole derivative wrt mode 21: 3.76023D+00 -2.93950D+00 2.63756D+00 + Vibrational polarizability contributions from mode 21 0.0274449 0.0167718 0.0135033 + Diagonal vibrational polarizability: + 76.0475606 15.3816226 21.1628786 + NorSel: MapVib= 1 2 3 4 5 6 7 8 9 10 + NorSel: MapVib= 11 12 13 14 15 16 17 18 19 20 + NorSel: MapVib= 21 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A A A + Frequencies -- -1350.1119 96.7043 123.8742 + Red. masses -- 1.1487 3.1652 3.5650 + Frc consts -- 1.2336 0.0174 0.0322 + IR Inten -- 1238.2729 8.8594 0.9754 + Atom AN X Y Z X Y Z X Y Z + 1 8 -0.06 0.04 0.01 -0.05 -0.06 0.22 -0.01 0.03 -0.04 + 2 8 -0.00 -0.03 -0.01 -0.02 0.07 -0.15 -0.28 -0.04 0.05 + 3 1 0.08 0.00 0.02 -0.44 -0.16 -0.44 -0.59 0.05 0.02 + 4 7 -0.02 0.04 -0.02 0.06 0.02 0.16 0.30 -0.03 -0.04 + 5 7 -0.00 -0.03 0.01 0.03 -0.01 -0.20 0.02 0.04 0.04 + 6 1 0.14 -0.05 0.06 0.05 0.27 0.19 0.26 -0.20 -0.09 + 7 1 0.04 -0.07 0.01 0.02 -0.16 0.29 0.52 -0.15 -0.11 + 8 1 0.96 -0.16 0.02 0.01 0.06 -0.08 0.06 0.16 -0.00 + 9 1 0.04 -0.06 -0.01 0.16 -0.34 -0.26 -0.03 0.10 0.05 + 4 5 6 + A A A + Frequencies -- 247.5734 331.7543 359.3263 + Red. masses -- 1.3089 1.6012 1.7194 + Frc consts -- 0.0473 0.1038 0.1308 + IR Inten -- 43.3771 39.9146 100.4596 + Atom AN X Y Z X Y Z X Y Z + 1 8 -0.04 -0.03 -0.00 -0.08 -0.04 -0.04 -0.10 -0.08 0.03 + 2 8 0.08 -0.02 0.04 0.15 -0.03 0.01 0.02 -0.03 -0.03 + 3 1 -0.33 -0.04 -0.10 -0.55 -0.05 -0.20 0.86 -0.05 0.20 + 4 7 0.06 -0.00 -0.04 0.01 0.04 0.04 0.11 0.05 0.02 + 5 7 -0.06 0.05 -0.00 -0.05 0.04 0.04 -0.10 0.09 -0.03 + 6 1 0.56 -0.11 0.23 -0.38 0.02 -0.19 0.12 -0.02 0.01 + 7 1 -0.50 0.20 0.18 0.56 -0.21 -0.15 0.29 -0.12 0.01 + 8 1 -0.00 0.02 -0.17 0.06 -0.02 -0.08 -0.12 0.06 -0.07 + 9 1 -0.33 0.12 0.01 -0.17 0.11 0.05 -0.15 0.06 -0.03 + 7 8 9 + A A A + Frequencies -- 515.6059 708.6802 810.0369 + Red. masses -- 1.9403 1.7805 1.5999 + Frc consts -- 0.3039 0.5268 0.6185 + IR Inten -- 32.7284 43.2182 58.3572 + Atom AN X Y Z X Y Z X Y Z + 1 8 0.20 0.02 0.07 -0.10 -0.03 0.00 -0.06 -0.03 -0.02 + 2 8 -0.04 -0.01 -0.01 -0.03 0.05 0.01 0.00 0.03 0.01 + 3 1 0.01 0.02 0.01 0.13 0.02 0.04 -0.04 -0.01 -0.03 + 4 7 -0.07 0.03 0.00 0.01 -0.01 0.02 -0.10 0.11 -0.02 + 5 7 -0.10 -0.03 -0.04 0.20 -0.06 -0.01 0.11 -0.06 0.00 + 6 1 0.09 -0.16 0.06 -0.26 0.22 -0.09 0.60 -0.34 0.27 + 7 1 0.30 -0.32 -0.01 -0.11 0.16 -0.02 0.36 -0.39 0.03 + 8 1 0.09 0.05 -0.39 0.07 -0.03 -0.35 -0.29 -0.01 0.15 + 9 1 -0.72 0.15 0.00 -0.71 0.35 0.08 0.08 0.09 0.04 + 10 11 12 + A A A + Frequencies -- 1010.1484 1148.3925 1158.6912 + Red. masses -- 5.0309 1.2428 3.2766 + Frc consts -- 3.0246 0.9657 2.5919 + IR Inten -- 166.6756 24.4739 55.9636 + Atom AN X Y Z X Y Z X Y Z + 1 8 0.07 -0.32 -0.11 0.03 -0.04 -0.02 -0.02 0.05 0.02 + 2 8 -0.06 0.34 0.13 -0.01 0.04 0.02 0.00 -0.05 -0.02 + 3 1 0.04 -0.06 -0.11 -0.01 -0.03 -0.03 0.02 0.05 0.05 + 4 7 -0.03 -0.06 -0.00 0.04 0.03 -0.04 -0.10 -0.26 0.00 + 5 7 -0.04 0.11 0.03 -0.06 -0.07 -0.00 0.10 0.28 -0.03 + 6 1 0.01 -0.22 -0.00 0.00 0.61 0.03 0.10 0.08 0.15 + 7 1 0.03 -0.07 -0.04 -0.10 -0.36 0.25 -0.00 -0.74 0.21 + 8 1 0.50 -0.21 -0.38 0.04 -0.13 0.30 0.12 -0.09 -0.01 + 9 1 0.21 -0.40 -0.09 0.10 0.52 0.10 0.09 0.40 -0.02 + 13 14 15 + A A A + Frequencies -- 1383.6497 1416.7503 1557.0923 + Red. masses -- 1.1387 1.2477 1.0693 + Frc consts -- 1.2844 1.4756 1.5275 + IR Inten -- 25.2286 84.6607 63.8787 + Atom AN X Y Z X Y Z X Y Z + 1 8 -0.01 -0.04 0.03 0.01 -0.05 -0.00 0.00 -0.01 -0.01 + 2 8 0.02 -0.01 -0.05 0.01 0.02 -0.02 0.00 0.01 -0.00 + 3 1 -0.17 0.78 0.42 -0.10 0.41 0.21 -0.01 0.06 0.03 + 4 7 0.00 0.02 -0.04 0.00 -0.02 0.07 0.01 0.01 -0.05 + 5 7 0.00 -0.01 0.05 -0.02 0.01 -0.09 0.03 0.04 0.01 + 6 1 0.03 0.18 0.00 -0.06 -0.39 0.00 -0.03 0.15 -0.05 + 7 1 -0.02 -0.13 0.06 0.02 0.28 -0.11 -0.05 -0.18 0.09 + 8 1 -0.04 0.02 -0.29 0.11 -0.09 0.55 0.01 0.07 0.61 + 9 1 0.10 -0.16 0.02 -0.09 0.43 -0.01 -0.51 -0.54 -0.06 + 16 17 18 + A A A + Frequencies -- 1622.9406 1671.8680 3472.5084 + Red. masses -- 1.0719 1.0553 1.0740 + Frc consts -- 1.6634 1.7379 7.6306 + IR Inten -- 78.6160 16.6536 4.2831 + Atom AN X Y Z X Y Z X Y Z + 1 8 -0.00 -0.03 -0.01 0.00 0.01 0.00 -0.00 0.00 0.00 + 2 8 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 + 3 1 0.02 -0.01 -0.01 -0.01 0.02 0.01 -0.00 -0.00 0.00 + 4 7 -0.04 -0.04 0.00 -0.03 -0.05 0.01 0.00 0.00 0.01 + 5 7 -0.01 -0.02 0.00 -0.01 0.01 -0.00 -0.00 0.01 -0.07 + 6 1 0.13 0.21 0.12 0.32 0.49 0.26 0.01 0.00 -0.02 + 7 1 0.11 0.11 -0.17 0.34 0.36 -0.42 -0.05 -0.05 -0.09 + 8 1 0.17 0.91 0.07 -0.06 -0.38 0.04 0.02 -0.00 -0.02 + 9 1 0.04 0.08 0.02 -0.08 -0.08 -0.01 0.03 -0.16 0.98 + 19 20 21 + A A A + Frequencies -- 3508.1919 3616.8679 3723.4916 + Red. masses -- 1.0450 1.1019 1.0688 + Frc consts -- 7.5776 8.4931 8.7309 + IR Inten -- 27.6548 15.9937 29.7367 + Atom AN X Y Z X Y Z X Y Z + 1 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 + 2 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.03 -0.05 + 3 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.23 -0.54 0.81 + 4 7 0.04 0.03 -0.01 -0.00 -0.02 -0.08 0.00 0.00 -0.00 + 5 7 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 + 6 1 -0.35 -0.09 0.67 -0.32 -0.08 0.55 0.00 -0.00 0.00 + 7 1 -0.27 -0.29 -0.51 0.35 0.33 0.59 -0.00 -0.00 -0.00 + 8 1 -0.02 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 0.00 + 9 1 -0.00 0.00 -0.05 0.00 -0.02 0.10 -0.00 0.00 -0.00 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 8 and mass 15.99491 + Atom 2 has atomic number 8 and mass 15.99491 + Atom 3 has atomic number 1 and mass 1.00783 + Atom 4 has atomic number 7 and mass 14.00307 + Atom 5 has atomic number 7 and mass 14.00307 + Atom 6 has atomic number 1 and mass 1.00783 + Atom 7 has atomic number 1 and mass 1.00783 + Atom 8 has atomic number 1 and mass 1.00783 + Atom 9 has atomic number 1 and mass 1.00783 + Molecular mass: 65.03510 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 128.00350 439.57147 533.02821 + X 0.99988 0.01156 0.01017 + Y -0.01097 0.99835 -0.05630 + Z -0.01081 0.05618 0.99836 + This molecule is an asymmetric top. + Rotational symmetry number 1. + Rotational temperatures (Kelvin) 0.67665 0.19704 0.16249 + Rotational constants (GHZ): 14.09915 4.10568 3.38583 + 1 imaginary frequencies ignored. + Zero-point vibrational energy 170373.0 (Joules/Mol) + 40.72013 (Kcal/Mol) + Warning -- explicit consideration of 6 degrees of freedom as + vibrations may cause significant error + Vibrational temperatures: 139.14 178.23 356.20 477.32 516.99 + (Kelvin) 741.84 1019.63 1165.46 1453.38 1652.28 + 1667.10 1990.76 2038.39 2240.31 2335.05 + 2405.45 4996.17 5047.51 5203.87 5357.27 + + Zero-point correction= 0.064892 (Hartree/Particle) + Thermal correction to Energy= 0.070875 + Thermal correction to Enthalpy= 0.071820 + Thermal correction to Gibbs Free Energy= 0.035344 + Sum of electronic and zero-point Energies= -262.784199 + Sum of electronic and thermal Energies= -262.778215 + Sum of electronic and thermal Enthalpies= -262.777271 + Sum of electronic and thermal Free Energies= -262.813746 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 44.475 18.643 76.768 + Electronic 0.000 0.000 1.377 + Translational 0.889 2.981 38.436 + Rotational 0.889 2.981 24.909 + Vibrational 42.698 12.681 12.046 + Vibration 1 0.603 1.952 3.520 + Vibration 2 0.610 1.929 3.039 + Vibration 3 0.661 1.767 1.748 + Vibration 4 0.714 1.612 1.252 + Vibration 5 0.734 1.556 1.125 + Vibration 6 0.871 1.215 0.620 + Q Log10(Q) Ln(Q) + Total Bot 0.552941D-16 -16.257321 -37.433866 + Total V=0 0.389714D+14 13.590746 31.293849 + Vib (Bot) 0.216335D-28 -28.664873 -66.003310 + Vib (Bot) 1 0.212355D+01 0.327062 0.753088 + Vib (Bot) 2 0.164821D+01 0.217014 0.499692 + Vib (Bot) 3 0.789240D+00 -0.102791 -0.236684 + Vib (Bot) 4 0.562597D+00 -0.249802 -0.575191 + Vib (Bot) 5 0.510323D+00 -0.292155 -0.672711 + Vib (Bot) 6 0.314316D+00 -0.502634 -1.157358 + Vib (V=0) 0.152473D+02 1.183194 2.724404 + Vib (V=0) 1 0.268162D+01 0.428397 0.986420 + Vib (V=0) 2 0.222238D+01 0.346819 0.798581 + Vib (V=0) 3 0.143429D+01 0.156637 0.360671 + Vib (V=0) 4 0.125267D+01 0.097838 0.225279 + Vib (V=0) 5 0.121444D+01 0.084377 0.194286 + Vib (V=0) 6 0.109059D+01 0.037661 0.086717 + Electronic 0.200000D+01 0.301030 0.693147 + Translational 0.206146D+08 7.314176 16.841512 + Rotational 0.619935D+05 4.792346 11.034785 + Write normal modes, IRwNMS= 765 IRotNM=-1 NVibU= 21. + + TS0 + IR Spectrum + + 3 3 33 1 1 1 11 11 1 + 7 6 54 6 6 5 43 11 0 8 7 5 33 2 1 + 2 1 07 7 2 5 18 54 1 1 0 1 53 4 29 + 3 7 83 2 3 7 74 98 0 0 9 6 92 8 47 + + X X XX X X X XX XX X X X X XX X XX + X X X X X X XX XX X X X X XX X + X X X X XX XX X X X X XX X + X X X X X X X X X XX X + X X X X X X X XX X + X X X X X X X + X X X X X X X + X X X X X + X X X X + X X X + X X + X X + X + X + X + X + X + X + X + X + + Forces in standard orientation: + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 8 0.000000131 -0.000000742 0.000000748 + 2 8 -0.000000259 0.000000574 0.000000922 + 3 1 -0.000000111 0.000000170 0.000000893 + 4 7 0.000000056 0.000000373 0.000000152 + 5 7 0.000000074 -0.000000462 -0.000000342 + 6 1 -0.000000155 0.000000208 -0.000000864 + 7 1 0.000000146 -0.000000116 -0.000000536 + 8 1 -0.000000208 0.000000136 -0.000000413 + 9 1 0.000000326 -0.000000141 -0.000000560 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000000922 RMS 0.000000452 + ***** Axes restored to original set ***** + Rotating derivatives, DoTrsp=F IDiff=-2 LEDeriv= 1348 LFDPrp= 0 LDFDPr= 0. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 8 -0.000000727 0.000000349 -0.000000689 + 2 8 -0.000000923 -0.000000492 0.000000391 + 3 1 -0.000000889 -0.000000209 0.000000068 + 4 7 -0.000000169 -0.000000088 0.000000359 + 5 7 0.000000353 0.000000251 -0.000000385 + 6 1 0.000000865 -0.000000176 0.000000189 + 7 1 0.000000528 0.000000204 -0.000000025 + 8 1 0.000000420 -0.000000222 0.000000077 + 9 1 0.000000542 0.000000382 0.000000016 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000000923 RMS 0.000000452 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.599349D-01 + 2 0.191386D-01 0.105458D+00 + 3 -0.728966D-01 -0.658813D-01 0.259464D+00 + 4 -0.669380D-01 -0.303419D-01 0.361126D-01 0.394720D+00 + 5 -0.470002D-01 -0.699134D-01 0.775128D-01 0.925964D-01 0.109938D+00 + 6 0.742550D-01 0.854799D-01 -0.188329D+00 0.172008D+00 -0.875128D-01 + 7 0.197461D-01 -0.190647D-02 0.254370D-01 -0.329772D+00 -0.359735D-01 + 8 0.113615D-01 -0.348218D-02 0.215170D-01 -0.533378D-01 -0.161686D-01 + 9 -0.116896D-01 0.133843D-01 -0.389826D-01 -0.207425D+00 -0.879408D-02 + 10 0.448078D-02 0.758252D-02 -0.657346D-02 -0.258860D-02 0.683315D-03 + 11 -0.810448D-02 -0.235629D-01 0.158724D-01 0.750659D-02 0.429273D-02 + 12 0.107323D-01 0.335018D-01 -0.218325D-01 -0.873570D-02 -0.248507D-02 + 13 0.245010D-02 0.321530D-01 0.115046D-02 0.123327D-02 -0.764452D-02 + 14 0.462789D-02 -0.985134D-01 -0.119949D-01 0.572476D-02 -0.531529D-02 + 15 -0.103458D-01 -0.815248D-01 0.295178D-01 0.136727D-01 0.891513D-02 + 16 -0.209917D-02 -0.461901D-02 0.435570D-02 0.141013D-02 0.963073D-03 + 17 0.246456D-02 0.597069D-02 -0.527783D-02 -0.160495D-02 -0.155812D-02 + 18 0.286809D-03 0.799286D-04 0.242832D-03 -0.705187D-04 -0.183195D-03 + 19 0.868792D-03 0.190436D-02 -0.195276D-02 -0.611855D-03 -0.230950D-03 + 20 0.132611D-02 0.236670D-02 -0.260302D-02 -0.118097D-02 0.634603D-03 + 21 -0.427951D-03 -0.248983D-02 0.134004D-02 0.873049D-04 -0.313052D-03 + 22 -0.209457D-01 -0.278760D-01 0.149911D-01 0.301452D-02 -0.269663D-02 + 23 0.155370D-01 0.811434D-01 -0.271949D-01 -0.177625D-01 -0.235250D-01 + 24 0.118370D-01 0.196134D-01 -0.410024D-01 -0.568001D-02 0.133167D-01 + 25 0.250220D-02 0.396495D-02 -0.624023D-03 -0.467673D-03 -0.697032D-03 + 26 0.648988D-03 0.532729D-03 -0.195026D-02 -0.159959D-02 0.161533D-02 + 27 -0.175123D-02 -0.216336D-02 -0.418293D-03 0.305217D-04 -0.456456D-03 + 6 7 8 9 10 + 6 0.384930D+00 + 7 -0.244206D+00 0.310781D+00 + 8 -0.227442D-01 0.401374D-01 0.219333D-01 + 9 -0.194328D+00 0.219198D+00 -0.289023D-02 0.234165D+00 + 10 0.578913D-02 -0.822386D-03 -0.203549D-02 -0.601338D-03 0.748512D+00 + 11 -0.225825D-01 -0.511382D-03 0.491341D-02 0.253610D-02 0.856725D-01 + 12 0.262460D-01 -0.812092D-03 -0.384263D-02 -0.274274D-02 -0.377677D-01 + 13 0.706849D-02 -0.177563D-02 0.111520D-02 -0.217381D-03 -0.115025D+00 + 14 -0.966654D-02 -0.359019D-03 0.624929D-03 0.469837D-03 0.119584D-01 + 15 -0.389379D-01 0.970381D-03 0.637111D-02 0.369524D-02 0.156936D-01 + 16 -0.464786D-02 0.545291D-03 0.616026D-03 0.469393D-03 -0.311611D+00 + 17 0.571769D-02 -0.782820D-03 -0.132817D-02 -0.661617D-03 -0.185258D+00 + 18 -0.410424D-04 -0.348802D-04 -0.378028D-04 0.145353D-03 -0.820995D-01 + 19 0.190442D-02 -0.255080D-03 -0.199793D-03 -0.918837D-04 -0.324460D+00 + 20 0.282508D-02 0.556272D-03 -0.282354D-03 -0.541650D-03 0.956982D-01 + 21 -0.627999D-03 -0.944858D-04 -0.185244D-03 0.124491D-03 0.147937D+00 + 22 -0.136936D-01 0.181581D-02 0.255710D-02 0.520842D-03 0.363722D-02 + 23 0.469481D-01 -0.166234D-02 -0.520787D-02 -0.337105D-02 -0.201316D-01 + 24 0.117099D-01 -0.484707D-03 0.154187D-02 -0.198450D-02 0.786543D-02 + 25 0.152237D-02 -0.263086D-03 -0.214214D-03 -0.163011D-03 -0.212239D-02 + 26 0.153529D-02 0.501830D-03 -0.100246D-02 -0.131569D-03 0.583049D-02 + 27 -0.622471D-03 0.268238D-04 0.270136D-03 -0.928195D-04 -0.502433D-01 + 11 12 13 14 15 + 11 0.158515D+00 + 12 0.132548D+00 0.568993D+00 + 13 0.566557D-02 -0.544160D-01 0.546939D+00 + 14 -0.416201D-01 0.369279D-01 -0.495780D-01 0.183270D+00 + 15 -0.522074D-02 -0.265222D+00 0.911118D-01 0.938826D-02 0.402811D+00 + 16 -0.143259D+00 -0.834932D-01 0.361536D-02 -0.417230D-03 -0.903660D-02 + 17 -0.100088D+00 -0.776013D-01 0.125413D-01 0.408927D-02 0.104868D-01 + 18 -0.577541D-01 -0.885033D-01 -0.360415D-01 -0.134798D-01 -0.235019D-01 + 19 0.631784D-01 0.158052D+00 0.995886D-02 0.113558D-03 -0.569823D-02 + 20 -0.327389D-01 -0.779291D-01 -0.633952D-02 -0.161815D-02 0.145936D-01 + 21 -0.523146D-01 -0.152537D+00 0.287833D-01 -0.134660D-01 -0.308401D-01 + 22 -0.663663D-02 0.785931D-02 -0.397377D-01 0.432557D-02 -0.156451D-01 + 23 0.324315D-01 -0.454584D-01 0.221090D-01 -0.212329D-01 0.448043D-01 + 24 -0.117272D-01 -0.411087D-01 -0.554676D-02 0.949843D-02 -0.191569D-01 + 25 -0.351162D-02 0.858097D-02 -0.407658D+00 0.236041D-01 -0.807228D-01 + 26 -0.214235D-02 0.433847D-02 -0.100220D-01 -0.196842D-01 -0.781362D-02 + 27 -0.135783D-02 -0.232925D-01 -0.318925D-01 -0.767717D-02 -0.583650D-01 + 16 17 18 19 20 + 16 0.327359D+00 + 17 0.157830D+00 0.995132D-01 + 18 0.102883D+00 0.621558D-01 0.111739D+00 + 19 -0.197129D-01 0.130968D-01 0.168067D-01 0.329539D+00 + 20 -0.166177D-01 0.544815D-03 0.111406D-01 -0.736688D-01 0.345698D-01 + 21 -0.115126D-01 0.464650D-02 0.926904D-02 -0.165073D+00 0.564334D-01 + 22 -0.146904D-02 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8.64684221D-07 5.28402701D-07 4.20497930D-07 + 5.41671445D-07 3.49374234D-07-4.91881678D-07-2.08586599D-07 + -8.81698145D-08 2.50985615D-07-1.75782292D-07 2.04193000D-07 + -2.22283338D-07 3.82150867D-07-6.89200472D-07 3.90914473D-07 + 6.75648234D-08 3.59202070D-07-3.84832541D-07 1.88840624D-07 + -2.54599028D-08 7.73488016D-08 1.56222388D-08 + Leave Link 716 at Thu Jul 27 10:06:15 2023, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 + Eigenvalues --- -0.11316 0.00113 0.00219 0.00337 0.01214 + Eigenvalues --- 0.01299 0.04760 0.06149 0.07571 0.09552 + Eigenvalues --- 0.10357 0.14308 0.14998 0.17372 0.27336 + Eigenvalues --- 0.43313 0.57451 0.76387 0.89784 0.95993 + Eigenvalues --- 1.07232 + Eigenvalue 1 is -1.13D-01 should be greater than 0.000000 Eigenvector: + Y8 Y1 Z8 Y4 Y6 + 1 0.87633 -0.30759 0.16661 -0.14197 0.13984 + X8 Y3 Z4 Z5 X6 + 1 -0.11078 0.10077 0.09592 -0.08637 -0.07637 + Angle between quadratic step and forces= 79.67 degrees. + Linear search not attempted -- first point. + B after Tr= 0.000004 -0.000003 -0.000004 + Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + X1 -0.59199 -0.00000 0.00000 0.00002 0.00004 -0.59196 + Y1 1.69099 0.00000 0.00000 0.00001 0.00001 1.69100 + Z1 2.10469 -0.00000 0.00000 0.00000 -0.00000 2.10469 + X2 0.34416 -0.00000 0.00000 0.00000 0.00001 0.34417 + Y2 2.94729 -0.00000 0.00000 -0.00003 -0.00003 2.94726 + Z2 -0.02378 0.00000 0.00000 -0.00002 -0.00003 -0.02381 + X3 -1.03938 -0.00000 0.00000 -0.00004 -0.00003 -1.03941 + Y3 2.84554 -0.00000 0.00000 0.00002 0.00001 2.84555 + Z3 -1.21711 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0.00000 0.00000 0.00001 0.00001 1.08744 + Item Value Threshold Converged? + Maximum Force 0.000001 0.000450 YES + RMS Force 0.000000 0.000300 YES + Maximum Displacement 0.000054 0.001800 YES + RMS Displacement 0.000019 0.001200 YES + Predicted change in Energy=-1.838702D-11 + Optimization completed. + -- Stationary point found. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Jul 27 10:06:15 2023, MaxMem= 1879048192 cpu: 0.3 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l9999.exe) + + ---------------------------------------------------------------------- + + Electric dipole moment (input orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.176918D+01 0.449680D+01 0.149997D+02 + x 0.129970D+00 0.330350D+00 0.110193D+01 + y -0.106377D+01 -0.270385D+01 -0.901906D+01 + z -0.140765D+01 -0.357789D+01 -0.119346D+02 + + Dipole polarizability, Alpha (input orientation). + (esu 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7345,-0.00068463,0.02354283,-0.00466157,0.00223938,-0.01620884,0.02347 + 797,-0.00175123,-0.00216336,-0.00041829,0.00003052,-0.00045646,-0.0006 + 2247,0.00002682,0.00027014,-0.00009282,-0.05024326,-0.00135783,-0.0232 + 9247,-0.03189251,-0.00767717,-0.05836499,-0.00078858,0.00396734,-0.007 + 60031,-0.00168406,-0.00133316,0.00206217,0.01175454,0.00446783,0.00500 + 902,0.07454775,0.00428268,0.08332016\\0.00000073,-0.00000035,0.0000006 + 9,0.00000092,0.00000049,-0.00000039,0.00000089,0.00000021,-0.00000007, + 0.00000017,0.00000009,-0.00000036,-0.00000035,-0.00000025,0.00000038,- + 0.00000086,0.00000018,-0.00000019,-0.00000053,-0.00000020,0.00000003,- + 0.00000042,0.00000022,-0.00000008,-0.00000054,-0.00000038,-0.00000002\ + \\@ + + + IF YOU GIVE EVERYONE A PIECE OF YOUR MIND, + PRETTY SOON IT WILL BE ALL GONE. + Job cpu time: 0 days 0 hours 2 minutes 50.2 seconds. + Elapsed time: 0 days 0 hours 0 minutes 22.1 seconds. + File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 5 Scr= 1 + Normal termination of Gaussian 16 at Thu Jul 27 10:06:15 2023. diff --git a/arc/testing/freq/TS_CH4_OH.log b/arc/testing/freq/TS_CH4_OH.log new file mode 100644 index 0000000000..84028fe990 --- /dev/null +++ b/arc/testing/freq/TS_CH4_OH.log @@ -0,0 +1,1713 @@ + Entering Gaussian System, Link 0=g16 + Initial command: + /usr/local/g16/l1.exe "/gtmp/668675.zeus-master/Gau-3619441.inp" -scrdir="/gtmp/668675.zeus-master/" + Entering Link 1 = /usr/local/g16/l1.exe PID= 3619442. + + Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision C.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. + + ****************************************** + Gaussian 16: EM64L-G16RevC.01 3-Jul-2019 + 7-Oct-2024 + ****************************************** + %chk=check.chk + %mem=25600mb + %NProcShared=16 + Will use up to 16 processors via shared memory. + ---------------------------------------------------------------------- + #P guess=read ub3lyp/6-31g(2df,p) freq IOp(7/33=1) integral=(grid=ultr + afine, Acc2E=12) IOp(2/9=2000) scf=(direct,tight) + ---------------------------------------------------------------------- + 1/10=4,30=1,38=1/1,3; + 2/9=2000,12=2,17=6,18=5,40=1/2; + 3/5=1,6=6,7=104,11=2,25=1,27=12,30=1,71=2,74=-5,75=-5,116=2,140=1/1,2,3; + 4/5=1/1; + 5/5=2,32=2,38=6,87=12,98=1/2; + 8/6=4,10=90,11=11,87=12/1; + 11/6=1,8=1,9=11,15=111,16=1,87=12/1,2,10; + 10/6=1,87=12/2; + 6/7=2,8=2,9=2,10=2,28=1,87=12/1; + 7/8=1,10=1,25=1,33=1,87=12/1,2,3,16; + 1/10=4,30=1/3; + 99//99; + Leave Link 1 at Mon Oct 7 08:21:24 2024, MaxMem= 3355443200 cpu: 1.1 elap: 0.1 + (Enter /usr/local/g16/l101.exe) + --- + TS0 + --- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + C -0.02439 -1.21695 -0.43374 + H -0.16826 -0.06231 -0.0265 + H 0.89656 -1.23669 -1.0123 + H 0.00707 -1.86065 0.44257 + H -0.90981 -1.38139 -1.0456 + O -0.13643 1.11229 0.49672 + H 0.70257 1.04309 0.97995 + + ITRead= 0 0 0 0 0 0 0 + MicOpt= -1 -1 -1 -1 -1 -1 -1 + NAtoms= 7 NQM= 7 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 + IAtWgt= 12 1 1 1 1 16 1 + AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 + NucSpn= 0 1 1 1 1 0 1 + AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 + AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 1.0000000 + Leave Link 101 at Mon Oct 7 08:21:24 2024, MaxMem= 3355443200 cpu: 0.4 elap: 0.0 + (Enter /usr/local/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Oct 7 08:21:24 2024, MaxMem= 3355443200 cpu: 0.1 elap: 0.0 + (Enter /usr/local/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.024385 -1.216954 -0.433739 + 2 1 0 -0.168255 -0.062314 -0.026495 + 3 1 0 0.896560 -1.236690 -1.012298 + 4 1 0 0.007074 -1.860654 0.442571 + 5 1 0 -0.909812 -1.381389 -1.045600 + 6 8 0 -0.136430 1.112294 0.496718 + 7 1 0 0.702574 1.043088 0.979945 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.232777 0.000000 + 3 H 1.087777 1.866761 0.000000 + 4 H 1.087777 1.866759 1.815808 0.000000 + 5 H 1.088758 1.824401 1.812464 1.812465 0.000000 + 6 O 2.510717 1.286261 2.976898 2.976902 3.032379 + 7 H 2.763107 1.730080 3.033818 3.033844 3.546930 + 6 7 + 6 O 0.000000 + 7 H 0.970683 0.000000 + Stoichiometry CH5O(2) + Framework group C1[X(CH5O)] + Deg. of freedom 15 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -1.212192 -0.010161 0.000000 + 2 1 0 0.010122 0.150115 0.000001 + 3 1 0 -1.460491 -0.555461 -0.907884 + 4 1 0 -1.460499 -0.555391 0.907924 + 5 1 0 -1.600535 1.006984 -0.000041 + 6 8 0 1.295714 0.108618 -0.000000 + 7 1 0 1.418838 -0.854225 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 120.0628239 9.2224356 9.0756444 + Leave Link 202 at Mon Oct 7 08:21:24 2024, MaxMem= 3355443200 cpu: 0.0 elap: 0.0 + (Enter /usr/local/g16/l301.exe) + Standard basis: 6-31G(2df,p) (6D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 87 symmetry adapted cartesian basis functions of A symmetry. + There are 81 symmetry adapted basis functions of A symmetry. + 81 basis functions, 123 primitive gaussians, 87 cartesian basis functions + 10 alpha electrons 9 beta electrons + nuclear repulsion energy 37.0244544505 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Oct 7 08:21:24 2024, MaxMem= 3355443200 cpu: 0.2 elap: 0.0 + (Enter /usr/local/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 81 RedAO= T EigKep= 1.64D-03 NBF= 81 + NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 87 87 87 87 87 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Oct 7 08:21:24 2024, MaxMem= 3355443200 cpu: 1.1 elap: 0.1 + (Enter /usr/local/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Oct 7 08:21:24 2024, MaxMem= 3355443200 cpu: 0.1 elap: 0.0 + (Enter /usr/local/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= -0.000000 0.000000 -0.000000 1.000000 Ang= 180.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7884 S= 0.5190 + Leave Link 401 at Mon Oct 7 08:21:24 2024, MaxMem= 3355443200 cpu: 1.2 elap: 0.1 + (Enter /usr/local/g16/l502.exe) + Keep R1 and R2 ints in memory in canonical form, NReq=25593994. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 3355443200 LenX= 3344393134 LenY= 3344385124 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + + Cycle 1 Pass 1 IDiag 1: + E= -116.234687669818 + DIIS: error= 2.81D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -116.234687669818 IErMin= 1 ErrMin= 2.81D-02 + ErrMax= 2.81D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-01 BMatP= 1.15D-01 + IDIUse=3 WtCom= 7.19D-01 WtEn= 2.81D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 4.321 Goal= None Shift= 0.000 + Gap= 4.264 Goal= None Shift= 0.000 + GapD= 4.264 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=2.53D-03 MaxDP=5.85D-02 OVMax= 8.83D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -116.250364843841 Delta-E= -0.015677174022 Rises=F Damp=F + DIIS: error= 7.73D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -116.250364843841 IErMin= 2 ErrMin= 7.73D-03 + ErrMax= 7.73D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-02 BMatP= 1.15D-01 + IDIUse=3 WtCom= 9.23D-01 WtEn= 7.73D-02 + Coeff-Com: 0.133D+00 0.867D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.123D+00 0.877D+00 + Gap= 0.360 Goal= None Shift= 0.000 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=1.14D-03 MaxDP=3.30D-02 DE=-1.57D-02 OVMax= 2.97D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -116.250438315256 Delta-E= -0.000073471416 Rises=F Damp=F + DIIS: error= 8.41D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -116.250438315256 IErMin= 2 ErrMin= 7.73D-03 + ErrMax= 8.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-02 BMatP= 1.42D-02 + IDIUse=3 WtCom= 9.16D-01 WtEn= 8.41D-02 + Coeff-Com: -0.138D-01 0.513D+00 0.501D+00 + Coeff-En: 0.000D+00 0.494D+00 0.506D+00 + Coeff: -0.126D-01 0.511D+00 0.501D+00 + Gap= 0.364 Goal= None Shift= 0.000 + Gap= 0.160 Goal= None Shift= 0.000 + RMSDP=5.87D-04 MaxDP=1.50D-02 DE=-7.35D-05 OVMax= 3.27D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -116.253205854714 Delta-E= -0.002767539458 Rises=F Damp=F + DIIS: error= 1.60D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -116.253205854714 IErMin= 4 ErrMin= 1.60D-03 + ErrMax= 1.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.50D-04 BMatP= 1.42D-02 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.60D-02 + Coeff-Com: -0.120D-01 0.198D+00 0.263D+00 0.551D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.118D-01 0.195D+00 0.258D+00 0.558D+00 + Gap= 0.365 Goal= None Shift= 0.000 + Gap= 0.156 Goal= None Shift= 0.000 + RMSDP=1.80D-04 MaxDP=3.93D-03 DE=-2.77D-03 OVMax= 7.37D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -116.253368894154 Delta-E= -0.000163039440 Rises=F Damp=F + DIIS: error= 6.26D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -116.253368894154 IErMin= 5 ErrMin= 6.26D-04 + ErrMax= 6.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-05 BMatP= 7.50D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.26D-03 + Coeff-Com: -0.128D-03-0.948D-01-0.590D-01 0.206D+00 0.948D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.127D-03-0.943D-01-0.587D-01 0.204D+00 0.949D+00 + Gap= 0.363 Goal= None Shift= 0.000 + Gap= 0.156 Goal= None Shift= 0.000 + RMSDP=7.09D-05 MaxDP=2.15D-03 DE=-1.63D-04 OVMax= 4.13D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -116.253394946263 Delta-E= -0.000026052109 Rises=F Damp=F + DIIS: error= 1.11D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -116.253394946263 IErMin= 6 ErrMin= 1.11D-04 + ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-06 BMatP= 6.85D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 + Coeff-Com: 0.548D-03-0.389D-01-0.316D-01 0.167D-01 0.278D+00 0.775D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.547D-03-0.388D-01-0.316D-01 0.166D-01 0.278D+00 0.776D+00 + Gap= 0.363 Goal= None Shift= 0.000 + Gap= 0.155 Goal= None Shift= 0.000 + RMSDP=1.32D-05 MaxDP=3.28D-04 DE=-2.61D-05 OVMax= 4.18D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -116.253395941336 Delta-E= -0.000000995074 Rises=F Damp=F + DIIS: error= 2.74D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -116.253395941336 IErMin= 7 ErrMin= 2.74D-05 + ErrMax= 2.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.40D-08 BMatP= 3.40D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.486D-04 0.466D-02 0.288D-02-0.134D-01-0.455D-01 0.317D-01 + Coeff-Com: 0.102D+01 + Coeff: 0.486D-04 0.466D-02 0.288D-02-0.134D-01-0.455D-01 0.317D-01 + Coeff: 0.102D+01 + Gap= 0.363 Goal= None Shift= 0.000 + Gap= 0.155 Goal= None Shift= 0.000 + RMSDP=3.26D-06 MaxDP=8.19D-05 DE=-9.95D-07 OVMax= 1.13D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -116.253395983673 Delta-E= -0.000000042336 Rises=F Damp=F + DIIS: error= 7.47D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -116.253395983673 IErMin= 8 ErrMin= 7.47D-06 + ErrMax= 7.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-08 BMatP= 9.40D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.235D-04 0.312D-02 0.250D-02-0.385D-02-0.241D-01-0.411D-01 + Coeff-Com: 0.138D+00 0.925D+00 + Coeff: -0.235D-04 0.312D-02 0.250D-02-0.385D-02-0.241D-01-0.411D-01 + Coeff: 0.138D+00 0.925D+00 + Gap= 0.363 Goal= None Shift= 0.000 + Gap= 0.155 Goal= None Shift= 0.000 + RMSDP=8.55D-07 MaxDP=2.64D-05 DE=-4.23D-08 OVMax= 3.20D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -116.253395987849 Delta-E= -0.000000004177 Rises=F Damp=F + DIIS: error= 2.22D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -116.253395987849 IErMin= 9 ErrMin= 2.22D-06 + ErrMax= 2.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.95D-10 BMatP= 1.04D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.919D-05-0.199D-03-0.539D-04 0.109D-02 0.260D-02-0.780D-02 + Coeff-Com: -0.105D+00 0.106D+00 0.100D+01 + Coeff: -0.919D-05-0.199D-03-0.539D-04 0.109D-02 0.260D-02-0.780D-02 + Coeff: -0.105D+00 0.106D+00 0.100D+01 + Gap= 0.363 Goal= None Shift= 0.000 + Gap= 0.155 Goal= None Shift= 0.000 + RMSDP=3.30D-07 MaxDP=1.04D-05 DE=-4.18D-09 OVMax= 1.10D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -116.253395988255 Delta-E= -0.000000000405 Rises=F Damp=F + DIIS: error= 6.02D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -116.253395988255 IErMin=10 ErrMin= 6.02D-07 + ErrMax= 6.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-11 BMatP= 8.95D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.536D-06-0.130D-03-0.112D-03 0.355D-03 0.106D-02 0.386D-03 + Coeff-Com: -0.131D-01-0.311D-01 0.785D-01 0.964D+00 + Coeff: -0.536D-06-0.130D-03-0.112D-03 0.355D-03 0.106D-02 0.386D-03 + Coeff: -0.131D-01-0.311D-01 0.785D-01 0.964D+00 + Gap= 0.363 Goal= None Shift= 0.000 + Gap= 0.155 Goal= None Shift= 0.000 + RMSDP=6.00D-08 MaxDP=1.93D-06 DE=-4.05D-10 OVMax= 2.38D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -116.253395988273 Delta-E= -0.000000000018 Rises=F Damp=F + DIIS: error= 1.45D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -116.253395988273 IErMin=11 ErrMin= 1.45D-07 + ErrMax= 1.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-12 BMatP= 4.98D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.538D-06-0.110D-04-0.167D-04 0.112D-05 0.225D-04 0.565D-03 + Coeff-Com: 0.426D-02-0.115D-01-0.517D-01 0.152D+00 0.907D+00 + Coeff: 0.538D-06-0.110D-04-0.167D-04 0.112D-05 0.225D-04 0.565D-03 + Coeff: 0.426D-02-0.115D-01-0.517D-01 0.152D+00 0.907D+00 + Gap= 0.363 Goal= None Shift= 0.000 + Gap= 0.155 Goal= None Shift= 0.000 + RMSDP=1.43D-08 MaxDP=3.63D-07 DE=-1.82D-11 OVMax= 5.76D-07 + + Cycle 12 Pass 1 IDiag 1: + E= -116.253395988273 Delta-E= -0.000000000000 Rises=F Damp=F + DIIS: error= 3.09D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -116.253395988273 IErMin=12 ErrMin= 3.09D-08 + ErrMax= 3.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-13 BMatP= 2.61D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.919D-07 0.816D-05 0.726D-05-0.278D-04-0.704D-04 0.496D-04 + Coeff-Com: 0.932D-03 0.161D-02-0.647D-02-0.622D-01 0.300D-01 0.104D+01 + Coeff: 0.919D-07 0.816D-05 0.726D-05-0.278D-04-0.704D-04 0.496D-04 + Coeff: 0.932D-03 0.161D-02-0.647D-02-0.622D-01 0.300D-01 0.104D+01 + Gap= 0.363 Goal= None Shift= 0.000 + Gap= 0.155 Goal= None Shift= 0.000 + RMSDP=3.93D-09 MaxDP=8.58D-08 DE=-3.41D-13 OVMax= 1.94D-07 + + SCF Done: E(UB3LYP) = -116.253395988 A.U. after 12 cycles + NFock= 12 Conv=0.39D-08 -V/T= 2.0065 + = 0.0000 = 0.0000 = 0.5000 = 0.7568 S= 0.5034 + = 0.000000000000E+00 + KE= 1.155028585648D+02 PE=-3.466246339230D+02 EE= 7.784392491935D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7568, after 0.7500 + Leave Link 502 at Mon Oct 7 08:21:26 2024, MaxMem= 3355443200 cpu: 29.2 elap: 1.9 + (Enter /usr/local/g16/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 81 + NBasis= 81 NAE= 10 NBE= 9 NFC= 0 NFV= 0 + NROrb= 81 NOA= 10 NOB= 9 NVA= 71 NVB= 72 + + **** Warning!!: The largest alpha MO coefficient is 0.17202058D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.17188222D+02 + + Leave Link 801 at Mon Oct 7 08:21:26 2024, MaxMem= 3355443200 cpu: 0.1 elap: 0.0 + (Enter /usr/local/g16/l1101.exe) + Using compressed storage, NAtomX= 7. + Will process 8 centers per pass. + Leave Link 1101 at Mon Oct 7 08:21:27 2024, MaxMem= 3355443200 cpu: 3.2 elap: 0.2 + (Enter /usr/local/g16/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Mon Oct 7 08:21:27 2024, MaxMem= 3355443200 cpu: 0.1 elap: 0.0 + (Enter /usr/local/g16/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 7. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 3355442343. + G2DrvN: will do 8 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-12. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3107 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Mon Oct 7 08:21:29 2024, MaxMem= 3355443200 cpu: 42.1 elap: 2.7 + (Enter /usr/local/g16/l1002.exe) + Minotr: UHF open shell wavefunction. + IDoAtm=1111111 + Direct CPHF calculation. + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + 2073 words used for storage of precomputed grid. + Keep R1 and R2 ints in memory in canonical form, NReq=25544543. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + MDV= 3355443200 using IRadAn= 1. + Solving linear equations simultaneously, MaxMat= 0. + There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. + 21 vectors produced by pass 0 Test12= 5.66D-15 4.17D-09 XBig12= 6.95D+01 6.82D+00. + AX will form 21 AO Fock derivatives at one time. + 21 vectors produced by pass 1 Test12= 5.66D-15 4.17D-09 XBig12= 7.47D+00 6.21D-01. + 21 vectors produced by pass 2 Test12= 5.66D-15 4.17D-09 XBig12= 1.64D-01 8.53D-02. + 21 vectors produced by pass 3 Test12= 5.66D-15 4.17D-09 XBig12= 1.30D-03 1.11D-02. + 21 vectors produced by pass 4 Test12= 5.66D-15 4.17D-09 XBig12= 1.45D-05 7.70D-04. + 20 vectors produced by pass 5 Test12= 5.66D-15 4.17D-09 XBig12= 3.85D-08 3.91D-05. + 8 vectors produced by pass 6 Test12= 5.66D-15 4.17D-09 XBig12= 5.68D-11 1.20D-06. + 3 vectors produced by pass 7 Test12= 5.66D-15 4.17D-09 XBig12= 1.07D-13 5.53D-08. + InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 + Solved reduced A of dimension 136 with 24 vectors. + FullF1: Do perturbations 1 to 3. + Isotropic polarizability for W= 0.000000 24.37 Bohr**3. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Mon Oct 7 08:21:34 2024, MaxMem= 3355443200 cpu: 74.1 elap: 4.7 + (Enter /usr/local/g16/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Alpha Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Beta Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + The electronic state is 2-A. + Alpha occ. eigenvalues -- -19.15311 -10.19726 -0.98107 -0.71265 -0.48380 + Alpha occ. eigenvalues -- -0.42159 -0.41769 -0.41003 -0.29719 -0.27628 + Alpha virt. eigenvalues -- 0.08701 0.12523 0.16315 0.16363 0.28512 + Alpha virt. eigenvalues -- 0.46677 0.48022 0.52710 0.60407 0.67553 + Alpha virt. eigenvalues -- 0.69843 0.70934 0.74047 0.74126 0.82102 + Alpha virt. eigenvalues -- 0.87794 0.89322 0.94185 0.95107 1.00243 + Alpha virt. eigenvalues -- 1.01440 1.02296 1.28714 1.44605 1.66443 + Alpha virt. eigenvalues -- 1.66685 1.80648 1.92377 1.99733 2.02743 + Alpha virt. eigenvalues -- 2.09612 2.33284 2.36286 2.43521 2.51863 + Alpha virt. eigenvalues -- 2.61444 2.74551 2.83021 2.83095 2.90008 + Alpha virt. eigenvalues -- 2.94031 2.97668 3.10528 3.21030 3.58880 + Alpha virt. eigenvalues -- 3.60368 3.79234 3.81766 3.84452 3.93561 + Alpha virt. eigenvalues -- 4.10437 4.12104 4.12725 4.25386 4.25826 + Alpha virt. eigenvalues -- 4.29450 4.58121 4.69931 4.69939 4.73076 + Alpha virt. eigenvalues -- 5.00598 5.09478 5.17045 5.27973 5.34872 + Alpha virt. eigenvalues -- 5.46556 5.77585 5.94145 6.65332 11.16173 + Alpha virt. eigenvalues -- 12.86364 + Beta occ. eigenvalues -- -19.13623 -10.18990 -0.93672 -0.69144 -0.45173 + Beta occ. eigenvalues -- -0.41255 -0.41022 -0.37022 -0.28076 + Beta virt. eigenvalues -- -0.12539 0.09294 0.13140 0.16755 0.16833 + Beta virt. eigenvalues -- 0.30559 0.47210 0.48367 0.55260 0.61451 + Beta virt. eigenvalues -- 0.68321 0.70764 0.72375 0.75080 0.75091 + Beta virt. eigenvalues -- 0.83029 0.88453 0.92388 0.95020 0.96889 + Beta virt. eigenvalues -- 1.01305 1.02842 1.04531 1.29909 1.46847 + Beta virt. eigenvalues -- 1.67216 1.67395 1.81287 1.92306 2.00496 + Beta virt. eigenvalues -- 2.03507 2.10912 2.33717 2.36681 2.43804 + Beta virt. eigenvalues -- 2.51711 2.62312 2.75931 2.83411 2.83460 + Beta virt. eigenvalues -- 2.90560 2.94142 2.98101 3.11020 3.21966 + Beta virt. eigenvalues -- 3.60666 3.62255 3.79637 3.83010 3.85732 + Beta virt. eigenvalues -- 3.97071 4.13366 4.15791 4.17188 4.28413 + Beta virt. eigenvalues -- 4.29346 4.33256 4.60155 4.71138 4.71244 + Beta virt. eigenvalues -- 4.76970 5.03634 5.12551 5.20942 5.30221 + Beta virt. eigenvalues -- 5.37232 5.47195 5.79659 5.98506 6.68272 + Beta virt. eigenvalues -- 11.17639 12.88534 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 5.282402 0.214197 0.379507 0.379507 0.376951 -0.047741 + 2 H 0.214197 0.356885 -0.012721 -0.012721 -0.009381 0.131799 + 3 H 0.379507 -0.012721 0.538023 -0.027986 -0.026134 -0.000283 + 4 H 0.379507 -0.012721 -0.027986 0.538022 -0.026134 -0.000283 + 5 H 0.376951 -0.009381 -0.026134 -0.026134 0.525295 0.000328 + 6 O -0.047741 0.131799 -0.000283 -0.000283 0.000328 8.155312 + 7 H 0.017582 -0.035397 -0.000467 -0.000467 -0.000035 0.269244 + 7 + 1 C 0.017582 + 2 H -0.035397 + 3 H -0.000467 + 4 H -0.000467 + 5 H -0.000035 + 6 O 0.269244 + 7 H 0.465324 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.561353 0.020137 -0.010279 -0.010279 -0.014750 -0.081179 + 2 H 0.020137 -0.073050 0.001907 0.001907 0.001492 -0.022268 + 3 H -0.010279 0.001907 -0.007127 0.002231 0.002930 0.002282 + 4 H -0.010279 0.001907 0.002231 -0.007127 0.002930 0.002282 + 5 H -0.014750 0.001492 0.002930 0.002930 0.001264 0.002525 + 6 O -0.081179 -0.022268 0.002282 0.002282 0.002525 0.728724 + 7 H 0.004818 0.002706 -0.000222 -0.000222 -0.000134 -0.002912 + 7 + 1 C 0.004818 + 2 H 0.002706 + 3 H -0.000222 + 4 H -0.000222 + 5 H -0.000134 + 6 O -0.002912 + 7 H -0.015838 + Mulliken charges and spin densities: + 1 2 + 1 C -0.602407 0.469820 + 2 H 0.367339 -0.067169 + 3 H 0.150061 -0.008278 + 4 H 0.150061 -0.008278 + 5 H 0.159108 -0.003744 + 6 O -0.508376 0.629453 + 7 H 0.284214 -0.011804 + Sum of Mulliken charges = -0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.224162 0.382351 + 6 O -0.224162 0.617649 + APT charges: + 1 + 1 C 0.235286 + 2 H -0.180948 + 3 H -0.022896 + 4 H -0.022895 + 5 H -0.015490 + 6 O -0.229638 + 7 H 0.236581 + Sum of APT charges = -0.00000 + APT charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.006943 + 6 O 0.006943 + Electronic spatial extent (au): = 156.2728 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -1.2036 Y= -1.3829 Z= 0.0000 Tot= 1.8333 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -14.2385 YY= -12.4745 ZZ= -14.3330 + XY= -2.3656 XZ= 0.0000 YZ= -0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.5565 YY= 1.2075 ZZ= -0.6510 + XY= -2.3656 XZ= 0.0000 YZ= -0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 6.2159 YYY= -0.6992 ZZZ= 0.0001 XYY= 2.8385 + XXY= -3.0348 XXZ= -0.0000 XZZ= 0.4438 YZZ= -0.8504 + YYZ= -0.0001 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -149.8336 YYYY= -19.9515 ZZZZ= -19.1096 XXXY= -5.9374 + XXXZ= -0.0000 YYYX= -3.4921 YYYZ= 0.0000 ZZZX= -0.0001 + ZZZY= -0.0000 XXYY= -24.5718 XXZZ= -28.1456 YYZZ= -6.6404 + XXYZ= -0.0000 YYXZ= 0.0001 ZZXY= 0.8752 + N-N= 3.702445445050D+01 E-N=-3.466246335514D+02 KE= 1.155028585648D+02 + Exact polarizability: 37.209 -1.183 19.282 0.000 0.000 16.611 + Approx polarizability: 47.187 -0.079 25.675 -0.000 0.000 20.920 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.12212 137.28778 48.98770 45.79428 + 2 H(1) -0.01863 -83.28677 -29.71879 -27.78147 + 3 H(1) -0.00316 -14.11867 -5.03789 -4.70948 + 4 H(1) -0.00316 -14.11824 -5.03774 -4.70934 + 5 H(1) -0.00118 -5.29167 -1.88820 -1.76511 + 6 O(17) 0.08340 -50.55555 -18.03948 -16.86352 + 7 H(1) -0.00882 -39.42788 -14.06885 -13.15172 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.537263 -0.266959 -0.270304 + 2 Atom 0.248368 -0.122332 -0.126035 + 3 Atom 0.002249 -0.016965 0.014716 + 4 Atom 0.002249 -0.016969 0.014721 + 5 Atom 0.004373 0.031021 -0.035394 + 6 Atom 2.459281 -1.190167 -1.269114 + 7 Atom -0.018579 0.107907 -0.089328 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.059085 0.000000 0.000000 + 2 Atom 0.009707 -0.000000 0.000000 + 3 Atom 0.008347 0.009674 0.030076 + 4 Atom 0.008346 -0.009675 -0.030073 + 5 Atom -0.014469 0.000001 -0.000003 + 6 Atom 0.433164 -0.000001 -0.000000 + 7 Atom -0.024788 -0.000000 -0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.2713 -36.403 -12.989 -12.143 -0.0729 0.9973 -0.0001 + 1 C(13) Bbb -0.2703 -36.272 -12.943 -12.099 -0.0000 0.0001 1.0000 + Bcc 0.5416 72.675 25.932 24.242 0.9973 0.0729 0.0000 + + Baa -0.1260 -67.247 -23.995 -22.431 0.0000 -0.0000 1.0000 + 2 H(1) Bbb -0.1226 -65.406 -23.339 -21.817 -0.0262 0.9997 0.0000 + Bcc 0.2486 132.653 47.334 44.248 0.9997 0.0262 -0.0000 + + Baa -0.0352 -18.807 -6.711 -6.273 -0.0609 0.8603 -0.5061 + 3 H(1) Bbb -0.0021 -1.143 -0.408 -0.381 0.9392 -0.1222 -0.3209 + Bcc 0.0374 19.950 7.119 6.655 0.3379 0.4949 0.8006 + + Baa -0.0352 -18.807 -6.711 -6.273 -0.0610 0.8604 0.5060 + 4 H(1) Bbb -0.0021 -1.143 -0.408 -0.381 0.9392 -0.1222 0.3209 + Bcc 0.0374 19.950 7.119 6.655 -0.3379 -0.4948 0.8006 + + Baa -0.0354 -18.885 -6.738 -6.299 -0.0000 0.0000 1.0000 + 5 H(1) Bbb -0.0020 -1.052 -0.376 -0.351 0.9158 0.4016 -0.0000 + Bcc 0.0374 19.937 7.114 6.650 -0.4016 0.9158 -0.0000 + + Baa -1.2691 91.832 32.768 30.632 0.0000 0.0000 1.0000 + 6 O(17) Bbb -1.2409 89.789 32.039 29.950 -0.1163 0.9932 -0.0000 + Bcc 2.5100 -181.621 -64.807 -60.582 0.9932 0.1163 -0.0000 + + Baa -0.0893 -47.661 -17.007 -15.898 0.0000 0.0000 1.0000 + 7 H(1) Bbb -0.0233 -12.412 -4.429 -4.140 0.9826 0.1857 -0.0000 + Bcc 0.1126 60.073 21.436 20.038 -0.1857 0.9826 -0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Oct 7 08:21:34 2024, MaxMem= 3355443200 cpu: 2.0 elap: 0.1 + (Enter /usr/local/g16/l701.exe) + SCFChk: SCF convergence 3.93D-09 required 1.00D-08 + ... and contract with generalized density number 0. + Compute integral second derivatives. + Entering OneElI... + Calculate overlap and kinetic energy integrals + NBasis = 87 MinDer = 2 MaxDer = 2 + Requested accuracy = 0.1000D-14 + PrmmSu-InSpLW: IPartL= 0 NPrtUS= 16 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 15 NThAct= 16. + PrSmSu: IncTry= 512 NBBP= 378 NTPThr= 100 NPartT= 16 Incr= 1 LDynOK=F GPUOK=F. + PrsmSu: NPrtUS= 16 ThrOK=T IAlg=2 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 15. + Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. + PRISM was handed 209700217 working-precision words and 378 shell-pairs + PRISM was handed 209700217 working-precision words and 378 shell-pairs + PRISM was handed 209700217 working-precision words and 378 shell-pairs + PRISM was handed 209700217 working-precision words and 378 shell-pairs + PRISM was handed 209700217 working-precision words and 378 shell-pairs + PRISM was handed 209700217 working-precision words and 378 shell-pairs + PRISM was handed 209700217 working-precision words and 378 shell-pairs + PRISM was handed 209700217 working-precision words and 378 shell-pairs + PRISM was handed 209700217 working-precision words and 378 shell-pairs + PRISM was handed 209700217 working-precision words and 378 shell-pairs + PRISM was handed 209700217 working-precision words and 378 shell-pairs + PRISM was handed 209700217 working-precision words and 378 shell-pairs + PRISM was handed 209700217 working-precision words and 378 shell-pairs + PRISM was handed 209700217 working-precision words and 378 shell-pairs + PRISM was handed 209700217 working-precision words and 378 shell-pairs + PRISM was handed 209700217 working-precision words and 378 shell-pairs + IPart= 9 NShTot= 18 NBatch= 18 AvBLen= 1.0 + IPart= 11 NShTot= 10 NBatch= 10 AvBLen= 1.0 + IPart= 7 NShTot= 25 NBatch= 22 AvBLen= 1.1 + IPart= 13 NShTot= 10 NBatch= 10 AvBLen= 1.0 + IPart= 3 NShTot= 38 NBatch= 31 AvBLen= 1.2 + IPart= 5 NShTot= 28 NBatch= 25 AvBLen= 1.1 + IPart= 1 NShTot= 47 NBatch= 40 AvBLen= 1.2 + IPart= 15 NShTot= 7 NBatch= 7 AvBLen= 1.0 + IPart= 0 NShTot= 50 NBatch= 43 AvBLen= 1.2 + IPart= 2 NShTot= 41 NBatch= 34 AvBLen= 1.2 + IPart= 4 NShTot= 28 NBatch= 25 AvBLen= 1.1 + IPart= 12 NShTot= 10 NBatch= 10 AvBLen= 1.0 + IPart= 8 NShTot= 21 NBatch= 18 AvBLen= 1.2 + IPart= 14 NShTot= 9 NBatch= 9 AvBLen= 1.0 + IPart= 10 NShTot= 10 NBatch= 10 AvBLen= 1.0 + IPart= 6 NShTot= 26 NBatch= 23 AvBLen= 1.1 + PrSmSu: NxtVal= 17. + Entering OneElI... + Calculate potential energy integrals + NBasis = 87 MinDer = 2 MaxDer = 2 + Requested accuracy = 0.1000D-14 + PrmmSu-InSpLW: IPartL= 0 NPrtUS= 16 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 15 NThAct= 16. + PrSmSu: IncTry= 512 NBBP= 2639 NTPThr= 100 NPartT= 16 Incr= 1 LDynOK=F GPUOK=F. + PrsmSu: NPrtUS= 16 ThrOK=T IAlg=2 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 15. + Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1. + PRISM was handed 209701260 working-precision words and 377 shell-pairs + PRISM was handed 209701260 working-precision words and 377 shell-pairs + PRISM was handed 209701260 working-precision words and 377 shell-pairs + PRISM was handed 209701260 working-precision words and 377 shell-pairs + PRISM was handed 209701260 working-precision words and 377 shell-pairs + PRISM was handed 209701260 working-precision words and 377 shell-pairs + PRISM was handed 209701260 working-precision words and 377 shell-pairs + PRISM was handed 209701260 working-precision words and 377 shell-pairs + PRISM was handed 209701260 working-precision words and 377 shell-pairs + PRISM was handed 209701260 working-precision words and 377 shell-pairs + PRISM was handed 209701260 working-precision words and 377 shell-pairs + PRISM was handed 209701260 working-precision words and 377 shell-pairs + PRISM was handed 209701260 working-precision words and 377 shell-pairs + PRISM was handed 209701260 working-precision words and 377 shell-pairs + PRISM was handed 209701260 working-precision words and 377 shell-pairs + PRISM was handed 209701260 working-precision words and 377 shell-pairs + IPart= 9 NShTot= 126 NBatch= 18 AvBLen= 7.0 + IPart= 13 NShTot= 70 NBatch= 10 AvBLen= 7.0 + IPart= 11 NShTot= 70 NBatch= 10 AvBLen= 7.0 + IPart= 15 NShTot= 49 NBatch= 7 AvBLen= 7.0 + IPart= 7 NShTot= 161 NBatch= 23 AvBLen= 7.0 + IPart= 3 NShTot= 266 NBatch= 38 AvBLen= 7.0 + IPart= 2 NShTot= 301 NBatch= 43 AvBLen= 7.0 + IPart= 4 NShTot= 210 NBatch= 30 AvBLen= 7.0 + IPart= 1 NShTot= 322 NBatch= 46 AvBLen= 7.0 + IPart= 5 NShTot= 189 NBatch= 27 AvBLen= 7.0 + IPart= 0 NShTot= 350 NBatch= 50 AvBLen= 7.0 + IPart= 12 NShTot= 70 NBatch= 10 AvBLen= 7.0 + IPart= 14 NShTot= 63 NBatch= 9 AvBLen= 7.0 + IPart= 8 NShTot= 133 NBatch= 19 AvBLen= 7.0 + IPart= 10 NShTot= 77 NBatch= 11 AvBLen= 7.0 + IPart= 6 NShTot= 182 NBatch= 26 AvBLen= 7.0 + PrSmSu: NxtVal= 17. + Polarizability after L701: + 1 2 3 + 1 0.372092D+02 + 2 -0.118341D+01 0.192823D+02 + 3 0.104583D-05 0.000000D+00 0.166107D+02 + Dipole Derivatives after L701: + 1 2 3 4 5 + 1 0.674043D+00 0.745929D-01 0.000000D+00 -0.796529D+00 0.223099D-01 + 2 -0.210791D-01 0.973753D-02 0.000000D+00 0.183205D-01 0.125607D+00 + 3 0.000000D+00 0.106375D-05 0.220764D-01 0.000000D+00 0.000000D+00 + 6 7 8 9 10 + 1 0.000000D+00 -0.571905D-01 -0.112932D-01 -0.334071D-02 -0.571912D-01 + 2 0.000000D+00 -0.161166D-01 0.234018D-01 -0.580469D-01 -0.161146D-01 + 3 0.128079D+00 -0.403951D-01 -0.608793D-01 -0.348979D-01 0.403983D-01 + 11 12 13 14 15 + 1 -0.112928D-01 0.334059D-02 -0.638161D-01 -0.832099D-02 0.000000D+00 + 2 0.234114D-01 0.580418D-01 0.672016D-01 -0.468476D-01 0.468668D-05 + 3 0.608742D-01 -0.349057D-01 -0.264552D-05 0.447895D-05 0.641924D-01 + 16 17 18 19 20 + 1 -0.464503D-01 0.267985D-01 0.000000D+00 0.347134D+00 -0.927944D-01 + 2 -0.377977D-01 -0.202877D+00 0.000000D+00 0.558581D-02 0.675663D-01 + 3 0.000000D+00 0.000000D+00 -0.439586D+00 0.000000D+00 0.000000D+00 + 21 + 1 0.000000D+00 + 2 0.000000D+00 + 3 0.295042D+00 + Hessian after L701: + 1 2 3 4 5 + 1 0.525389D+01 + 2 0.308178D-01 0.631452D+01 + 3 0.000000D+00 -0.127904D-05 0.632207D+01 + 4 0.330839D+00 0.242041D+00 0.000000D+00 -0.105282D+01 + 5 0.258363D+00 -0.151107D+01 0.000000D+00 -0.375985D+00 0.268023D+01 + 6 0.000000D+00 0.000000D+00 -0.154289D+01 0.000000D+00 0.000000D+00 + 7 -0.217951D+01 0.218248D+00 0.366926D+00 -0.190268D-01 -0.256299D-01 + 8 0.179950D+00 -0.182390D+01 0.760126D+00 -0.770870D-02 0.966910D-02 + 9 0.300911D+00 0.756127D+00 -0.998145D+00 -0.627548D-02 -0.727964D-02 + 10 -0.217950D+01 0.218226D+00 -0.366952D+00 -0.190269D-01 -0.256267D-01 + 11 0.179933D+00 -0.182401D+01 -0.760060D+00 -0.770777D-02 0.967015D-02 + 12 -0.300934D+00 -0.756062D+00 -0.998036D+00 0.627504D-02 0.727916D-02 + 13 -0.203675D+01 -0.605877D+00 0.248933D-04 -0.128812D-01 0.253662D-01 + 14 -0.533100D+00 -0.668827D+00 -0.646341D-04 -0.148551D-01 0.120806D-01 + 15 0.219540D-04 -0.645772D-04 -0.225060D+01 0.000000D+00 0.000000D+00 + 16 0.632376D+00 -0.207782D-01 -0.100663D-05 0.831256D+00 0.384981D-01 + 17 0.444814D-01 -0.473402D+00 0.000000D+00 0.554018D-01 -0.120100D+01 + 18 0.000000D+00 0.000000D+00 -0.456771D+00 0.000000D+00 0.000000D+00 + 19 0.178648D+00 -0.826776D-01 0.000000D+00 -0.583376D-01 0.105014D+00 + 20 -0.160446D+00 -0.133181D-01 0.000000D+00 0.108814D+00 0.415444D-03 + 21 0.000000D+00 0.000000D+00 -0.756379D-01 0.000000D+00 0.000000D+00 + 6 7 8 9 10 + 6 0.264356D+01 + 7 -0.351698D-01 0.202953D+01 + 8 -0.807307D-02 -0.236676D+00 0.181722D+01 + 9 0.995656D-02 -0.394635D+00 -0.731143D+00 0.103436D+01 + 10 0.351708D-01 0.456459D-01 0.706425D-02 -0.113965D-02 0.202953D+01 + 11 0.807267D-02 0.706445D-02 0.537371D-01 -0.145915D-01 -0.236652D+00 + 12 0.995602D-02 0.114008D-02 0.145824D-01 -0.643930D-01 0.394661D+00 + 13 -0.105146D-05 0.427709D-01 -0.444845D-03 0.754160D-02 0.427712D-01 + 14 0.000000D+00 0.578021D-02 -0.302146D-01 -0.293812D-01 0.577888D-02 + 15 0.810055D-02 0.136171D-01 -0.596742D-01 0.219189D-01 -0.136174D-01 + 16 0.000000D+00 0.756036D-01 0.551649D-01 0.864043D-01 0.756032D-01 + 17 0.000000D+00 0.407924D-01 -0.195993D-01 0.375721D-01 0.407888D-01 + 18 -0.120214D+01 0.467822D-01 0.233564D-01 -0.304960D-02 -0.467841D-01 + 19 0.000000D+00 0.498054D-02 0.265042D-02 0.719301D-02 0.498042D-02 + 20 0.000000D+00 -0.957898D-02 -0.691112D-02 -0.113036D-01 -0.957899D-02 + 21 0.734544D-01 0.133867D-02 0.826438D-03 -0.647799D-03 -0.133869D-02 + 11 12 13 14 15 + 11 0.181733D+01 + 12 0.731081D+00 0.103425D+01 + 13 -0.445914D-03 -0.754143D-02 0.186353D+01 + 14 -0.302079D-01 0.293855D-01 0.631289D+00 0.719428D+00 + 15 0.596784D-01 0.219119D-01 -0.264641D-04 0.622325D-04 0.224023D+01 + 16 0.551582D-01 -0.864076D-01 0.964798D-01 -0.867977D-01 0.404402D-05 + 17 -0.196037D-01 -0.375706D-01 -0.381103D-01 -0.145666D-01 -0.124994D-05 + 18 -0.233545D-01 -0.304621D-02 0.240404D-05 -0.170211D-05 -0.391547D-01 + 19 0.264982D-02 -0.719319D-02 0.407516D-02 -0.809490D-02 0.000000D+00 + 20 -0.691021D-02 0.113040D-01 -0.117772D-01 0.123070D-01 0.000000D+00 + 21 -0.826335D-03 -0.647626D-03 0.000000D+00 0.000000D+00 -0.241593D-02 + 16 17 18 19 20 + 16 0.169086D+01 + 17 0.386448D+00 0.177897D+01 + 18 0.000000D+00 0.000000D+00 0.524393D+01 + 19 -0.340218D+01 -0.529802D+00 0.000000D+00 0.326783D+01 + 20 -0.427693D+00 -0.507906D-01 0.000000D+00 0.510260D+00 0.652076D-01 + 21 0.000000D+00 0.000000D+00 -0.353977D+01 0.000000D+00 0.000000D+00 + 21 + 21 0.354567D+01 + Leave Link 701 at Mon Oct 7 08:21:35 2024, MaxMem= 3355443200 cpu: 5.5 elap: 0.4 + (Enter /usr/local/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Oct 7 08:21:35 2024, MaxMem= 3355443200 cpu: 0.1 elap: 0.0 + (Enter /usr/local/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + ICntrl= 100127. + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FoFCou: KetSym=F NOpSet= 1 NOpAb=1 NOp= 1. + FoFCou: CnvScl= 1.00D+00 Thresh= 1.00D-12 IAcrcy= 10. + PrismS was handed 3355389183 working-precision words and 378 shell-pairs + FoFCou: LinMIO=F DoNuc=F BraDBF=F KetDBF=F HaveP=T PDBF=F HaveZ=T HaveW=F + NIJTC = 15 NIJTAt= 0 NIJTCD= 0 NIJTT = 15 + IJTBeg= 1 IJTEnd= 15 KLTBeg= 1 KLTEnd= 15 + IPTBeg= 1 IPTEnd= 15 IPTBCv= 1 IPTECv= 15 + IZTBeg= 1 IZTEnd= 15 IZTBCv= 1 IZTECv= 15 + IWTBeg= 16 IWTEnd= 15 IWTBCv= 16 IWTECv= 15 + INTBeg= 1 INTEnd= 0 IFTBCv= 1 IFTECv= 15 + NCel replicated for PrismC: 1 + CoulSu-InSpLW: IPartL= 0 NPrtUS= 16 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 15 NThAct= 16. + CoulSu: IncTry= 1024 NBBP= 71631 NTPThr= 100 NPartT= 16 Incr= 44 LDynOK=F GPUOK=F. + CoulSu: NPrtUS= 16 ThrOK=T IAlg=2 LenDen= 0 LWGrdD= 0 DoCopy=F ISkipM=0 + DoSpLW=F IThBeg= 0 IThEnd= 15. + Enter PrismC: IPart= 0 JobTyp=22 DoJE=F Cont=F. + PrismC: IPart= 0 DynPar=F LinDyn=F Incr= 44 UseFst=F UseS4=T ISplat=2. + PrismC was handed 209701350 working-precision words and 378 shell-pairs + Enter PrismC: IPart= 2 JobTyp=22 DoJE=F Cont=F. + PrismC: IPart= 2 DynPar=F LinDyn=F Incr= 44 UseFst=F UseS4=T ISplat=2. + PrismC was handed 209701350 working-precision words and 378 shell-pairs + Enter PrismC: IPart= 1 JobTyp=22 DoJE=F Cont=F. + PrismC: IPart= 1 DynPar=F LinDyn=F Incr= 44 UseFst=F UseS4=T ISplat=2. + PrismC was handed 209701350 working-precision words and 378 shell-pairs + Enter PrismC: IPart= 5 JobTyp=22 DoJE=F Cont=F. + Enter PrismC: IPart= 3 JobTyp=22 DoJE=F Cont=F. + PrismC: IPart= 5 DynPar=F LinDyn=F Incr= 44 UseFst=F UseS4=T ISplat=2. + PrismC was handed 209701350 working-precision words and 378 shell-pairs + PrismC: IPart= 3 DynPar=F LinDyn=F Incr= 44 UseFst=F UseS4=T ISplat=2. + PrismC was handed 209701350 working-precision words and 378 shell-pairs + Enter PrismC: IPart= 9 JobTyp=22 DoJE=F Cont=F. + Enter PrismC: IPart= 10 JobTyp=22 DoJE=F Cont=F. + PrismC: IPart= 9 DynPar=F LinDyn=F Incr= 44 UseFst=F UseS4=T ISplat=2. + Enter PrismC: IPart= 8 JobTyp=22 DoJE=F Cont=F. + PrismC was handed 209701350 working-precision words and 378 shell-pairs + PrismC: IPart= 10 DynPar=F LinDyn=F Incr= 44 UseFst=F UseS4=T ISplat=2. + PrismC: IPart= 8 DynPar=F LinDyn=F Incr= 44 UseFst=F UseS4=T ISplat=2. + PrismC was handed 209701350 working-precision words and 378 shell-pairs + PrismC was handed 209701350 working-precision words and 378 shell-pairs + Enter PrismC: IPart= 13 JobTyp=22 DoJE=F Cont=F. + Enter PrismC: IPart= 11 JobTyp=22 DoJE=F Cont=F. + PrismC: IPart= 13 DynPar=F LinDyn=F Incr= 44 UseFst=F UseS4=T ISplat=2. + PrismC was handed 209701350 working-precision words and 378 shell-pairs + Enter PrismC: IPart= 14 JobTyp=22 DoJE=F Cont=F. + Enter PrismC: IPart= 12 JobTyp=22 DoJE=F Cont=F. + PrismC: IPart= 11 DynPar=F LinDyn=F Incr= 44 UseFst=F UseS4=T ISplat=2. + Enter PrismC: IPart= 4 JobTyp=22 DoJE=F Cont=F. + PrismC: IPart= 14 DynPar=F LinDyn=F Incr= 44 UseFst=F UseS4=T ISplat=2. + PrismC: IPart= 12 DynPar=F LinDyn=F Incr= 44 UseFst=F UseS4=T ISplat=2. + PrismC was handed 209701350 working-precision words and 378 shell-pairs + Enter PrismC: IPart= 15 JobTyp=22 DoJE=F Cont=F. + PrismC: IPart= 4 DynPar=F LinDyn=F Incr= 44 UseFst=F UseS4=T ISplat=2. + PrismC: IPart= 15 DynPar=F LinDyn=F Incr= 44 UseFst=F UseS4=T ISplat=2. + Enter PrismC: IPart= 6 JobTyp=22 DoJE=F Cont=F. + PrismC was handed 209701350 working-precision words and 378 shell-pairs + PrismC was handed 209701350 working-precision words and 378 shell-pairs + Enter PrismC: IPart= 7 JobTyp=22 DoJE=F Cont=F. + PrismC was handed 209701350 working-precision words and 378 shell-pairs + PrismC: IPart= 6 DynPar=F LinDyn=F Incr= 44 UseFst=F UseS4=T ISplat=2. + PrismC was handed 209701350 working-precision words and 378 shell-pairs + PrismC: IPart= 7 DynPar=F LinDyn=F Incr= 44 UseFst=F UseS4=T ISplat=2. + PrismC was handed 209701350 working-precision words and 378 shell-pairs + PrismC was handed 209701350 working-precision words and 378 shell-pairs + IPart= 11 NShTot= 3993 NShNF= 3993 NShFF= 0 MinMC= 7 + NShCPU= 3993 NBCPU= 780 AvBCPU= 5.1 + NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 + IPart= 9 NShTot= 4063 NShNF= 4063 NShFF= 0 MinMC= 7 + NShCPU= 4063 NBCPU= 838 AvBCPU= 4.8 + NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 + IPart= 13 NShTot= 3934 NShNF= 3934 NShFF= 0 MinMC= 7 + NShCPU= 3934 NBCPU= 757 AvBCPU= 5.2 + NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 + IPart= 15 NShTot= 3544 NShNF= 3544 NShFF= 0 MinMC= 7 + NShCPU= 3544 NBCPU= 696 AvBCPU= 5.1 + NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 + IPart= 7 NShTot= 4290 NShNF= 4290 NShFF= 0 MinMC= 7 + NShCPU= 4290 NBCPU= 889 AvBCPU= 4.8 + NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 + IPart= 4 NShTot= 4450 NShNF= 4450 NShFF= 0 MinMC= 7 + NShCPU= 4450 NBCPU= 939 AvBCPU= 4.7 + NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 + IPart= 3 NShTot= 4573 NShNF= 4573 NShFF= 0 MinMC= 7 + NShCPU= 4573 NBCPU= 984 AvBCPU= 4.6 + NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 + IPart= 5 NShTot= 4368 NShNF= 4368 NShFF= 0 MinMC= 7 + NShCPU= 4368 NBCPU= 926 AvBCPU= 4.7 + NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 + IPart= 1 NShTot= 4605 NShNF= 4605 NShFF= 0 MinMC= 7 + NShCPU= 4605 NBCPU= 1011 AvBCPU= 4.6 + NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 + IPart= 2 NShTot= 4703 NShNF= 4703 NShFF= 0 MinMC= 7 + NShCPU= 4703 NBCPU= 1013 AvBCPU= 4.6 + NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 + IPart= 0 NShTot= 4844 NShNF= 4844 NShFF= 0 MinMC= 7 + NShCPU= 4844 NBCPU= 1080 AvBCPU= 4.5 + NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 + IPart= 10 NShTot= 4113 NShNF= 4113 NShFF= 0 MinMC= 7 + NShCPU= 4113 NBCPU= 788 AvBCPU= 5.2 + NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 + IPart= 8 NShTot= 4236 NShNF= 4236 NShFF= 0 MinMC= 7 + NShCPU= 4236 NBCPU= 855 AvBCPU= 5.0 + NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 + IPart= 14 NShTot= 4014 NShNF= 4014 NShFF= 0 MinMC= 7 + NShCPU= 4014 NBCPU= 761 AvBCPU= 5.3 + NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 + IPart= 12 NShTot= 4000 NShNF= 4000 NShFF= 0 MinMC= 7 + NShCPU= 4000 NBCPU= 760 AvBCPU= 5.3 + NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 + IPart= 6 NShTot= 4407 NShNF= 4407 NShFF= 0 MinMC= 7 + NShCPU= 4407 NBCPU= 910 AvBCPU= 4.8 + NShGPU= 0 NBGPU= 0 AvBGPU= 0.0 + CoulSu: NxtVal= 705 LenVP= 209701351 MinMC= 7. + ReadGW: IGet=0 IStart= 1 Next= 1 LGW= 0. + Remaining memory in FofDFT 3199.98 Mw + CkSvGd: ISavGI= -1 IRadAn= 5 IRASav= 5 ISavGd= -1. + CalDSu-InSpLW: IPartL= 0 NPrtUS= 16 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 15 NThAct= 16. + CalDSu: NPrtUS= 16 ThrOK=T IAlg=1 DoDPD=T LenP= 3828 LenD1P= 0 GPUOK=F + ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 15. + IPart= 0 IRanGd= 0 ScrnBf=T ScrnGd=T RCrit=4.00D+00 DoMicB=T. + IPart= 12 9494 of 10184 points in 9 batches and 35 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 + IPart= 3 8337 of 8948 points in 8 batches and 56 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 + IPart= 11 9194 of 9630 points in 8 batches and 53 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 + IPart= 4 8695 of 9642 points in 10 batches and 67 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 + IPart= 7 8023 of 8260 points in 7 batches and 27 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 + IPart= 0 11146 of 12108 points in 11 batches and 60 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 + IPart= 5 9395 of 10030 points in 9 batches and 68 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 + IPart= 2 8750 of 9250 points in 9 batches and 64 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 + IPart= 10 8148 of 8976 points in 9 batches and 85 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 + IPart= 1 8765 of 9040 points in 7 batches and 26 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 + IPart= 14 8962 of 9770 points in 9 batches and 56 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 + IPart= 8 7966 of 8702 points in 10 batches and 78 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 + IPart= 15 9175 of 10156 points in 10 batches and 82 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 + IPart= 6 8156 of 8660 points in 8 batches and 43 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 + IPart= 9 9226 of 9714 points in 8 batches and 48 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 + IPart= 13 9959 of 10522 points in 8 batches and 27 microbatches, Max-NSigAt= 7 Max-NSgAt2= 7 + Polarizability after L703: + 1 2 3 + 1 0.372092D+02 + 2 -0.118341D+01 0.192823D+02 + 3 0.104583D-05 0.000000D+00 0.166107D+02 + Dipole Derivatives after L703: + 1 2 3 4 5 + 1 0.674043D+00 0.745929D-01 0.000000D+00 -0.796529D+00 0.223099D-01 + 2 -0.210791D-01 0.973753D-02 0.000000D+00 0.183205D-01 0.125607D+00 + 3 0.000000D+00 0.106375D-05 0.220764D-01 0.000000D+00 0.000000D+00 + 6 7 8 9 10 + 1 0.000000D+00 -0.571905D-01 -0.112932D-01 -0.334071D-02 -0.571912D-01 + 2 0.000000D+00 -0.161166D-01 0.234018D-01 -0.580469D-01 -0.161146D-01 + 3 0.128079D+00 -0.403951D-01 -0.608793D-01 -0.348979D-01 0.403983D-01 + 11 12 13 14 15 + 1 -0.112928D-01 0.334059D-02 -0.638161D-01 -0.832099D-02 0.000000D+00 + 2 0.234114D-01 0.580418D-01 0.672016D-01 -0.468476D-01 0.468668D-05 + 3 0.608742D-01 -0.349057D-01 -0.264552D-05 0.447895D-05 0.641924D-01 + 16 17 18 19 20 + 1 -0.464503D-01 0.267985D-01 0.000000D+00 0.347134D+00 -0.927944D-01 + 2 -0.377977D-01 -0.202877D+00 0.000000D+00 0.558581D-02 0.675663D-01 + 3 0.000000D+00 0.000000D+00 -0.439586D+00 0.000000D+00 0.000000D+00 + 21 + 1 0.000000D+00 + 2 0.000000D+00 + 3 0.295042D+00 + Hessian after L703: + 1 2 3 4 5 + 1 0.258787D+00 + 2 -0.236049D-01 0.563714D+00 + 3 0.000000D+00 0.000000D+00 0.567163D+00 + 4 0.103284D-01 0.386281D-02 0.000000D+00 -0.297021D-01 + 5 -0.140291D-01 -0.308756D-01 0.000000D+00 -0.685961D-03 0.580052D-01 + 6 0.000000D+00 0.000000D+00 -0.247882D-01 0.000000D+00 0.000000D+00 + 7 -0.448960D-01 -0.354508D-01 -0.619476D-01 -0.142663D-01 -0.961229D-02 + 8 -0.309670D-01 -0.120476D+00 -0.119347D+00 0.148238D-03 -0.189083D-02 + 9 -0.541364D-01 -0.119055D+00 -0.247040D+00 0.226882D-02 -0.282155D-03 + 10 -0.448968D-01 -0.354473D-01 0.619524D-01 -0.142665D-01 -0.961101D-02 + 11 -0.309640D-01 -0.120458D+00 0.119338D+00 0.148038D-03 -0.189062D-02 + 12 0.541408D-01 0.119045D+00 -0.247058D+00 -0.226898D-02 0.282178D-03 + 13 -0.661855D-01 0.105578D+00 -0.424214D-05 -0.197574D-01 0.188585D-01 + 14 0.958405D-01 -0.294082D+00 0.100444D-04 -0.435581D-02 -0.132399D-04 + 15 -0.377729D-05 0.101186D-04 -0.485867D-01 0.000000D+00 0.000000D+00 + 16 -0.112223D+00 -0.173370D-01 0.000000D+00 0.711460D-01 -0.402755D-02 + 17 -0.146643D-02 -0.399941D-03 0.000000D+00 0.103759D-01 -0.202733D-01 + 18 0.000000D+00 0.000000D+00 0.722516D-03 0.000000D+00 0.000000D+00 + 19 -0.913708D-03 0.239894D-02 0.000000D+00 -0.348208D-02 0.191075D-01 + 20 0.519103D-02 0.257855D-02 0.000000D+00 -0.949326D-02 -0.306168D-02 + 21 0.000000D+00 0.000000D+00 -0.412940D-03 0.000000D+00 0.000000D+00 + 6 7 8 9 10 + 6 0.287573D-01 + 7 -0.158382D-01 0.478183D-01 + 8 -0.216610D-02 0.351127D-01 0.123003D+00 + 9 -0.856636D-03 0.601412D-01 0.130481D+00 0.261574D+00 + 10 0.158389D-01 0.327094D-02 0.444325D-02 -0.721595D-02 0.478192D-01 + 11 0.216623D-02 0.444393D-02 0.966536D-02 -0.141178D-01 0.351094D-01 + 12 -0.856676D-03 0.721578D-02 0.141157D-01 -0.167189D-01 -0.601460D-01 + 13 0.000000D+00 0.430678D-02 -0.870175D-02 -0.149416D-03 0.430691D-02 + 14 0.000000D+00 0.625635D-02 -0.106266D-01 0.227009D-02 0.625556D-02 + 15 0.467661D-03 0.106369D-01 -0.236821D-01 0.233348D-02 -0.106373D-01 + 16 0.000000D+00 0.337382D-02 -0.783648D-04 -0.475751D-03 0.337391D-02 + 17 0.000000D+00 -0.187193D-03 0.169007D-03 0.572285D-03 -0.187149D-03 + 18 -0.427635D-02 0.443073D-03 0.540608D-03 0.890394D-03 -0.443123D-03 + 19 0.000000D+00 0.392419D-03 0.429764D-04 -0.432479D-03 0.392398D-03 + 20 0.000000D+00 -0.562695D-03 0.156464D-03 0.131026D-03 -0.562713D-03 + 21 0.155289D-02 -0.651146D-03 0.580530D-04 -0.182495D-03 0.651173D-03 + 11 12 13 14 15 + 11 0.122983D+00 + 12 -0.130471D+00 0.261594D+00 + 13 -0.870196D-02 0.150109D-03 0.712091D-01 + 14 -0.106249D-01 -0.226906D-02 -0.106064D+00 0.314222D+00 + 15 0.236830D-01 0.233176D-02 0.426012D-05 -0.110475D-04 0.439722D-01 + 16 -0.783730D-04 0.475844D-03 0.635141D-02 0.295317D-02 0.000000D+00 + 17 0.168919D-03 -0.572234D-03 0.453402D-03 0.157527D-02 0.000000D+00 + 18 -0.540540D-03 0.890476D-03 0.000000D+00 0.000000D+00 -0.138309D-03 + 19 0.430323D-04 0.432432D-03 -0.231302D-03 -0.885851D-03 0.000000D+00 + 20 0.156439D-03 -0.131039D-03 -0.142252D-02 -0.449516D-03 0.000000D+00 + 21 -0.581056D-04 -0.182510D-03 0.000000D+00 0.000000D+00 -0.380070D-03 + 16 17 18 19 20 + 16 0.607132D-01 + 17 -0.511945D-01 0.514380D+00 + 18 0.000000D+00 0.000000D+00 0.241909D-02 + 19 -0.327353D-01 0.422059D-01 0.000000D+00 0.365775D-01 + 20 0.697626D-01 -0.495620D+00 0.000000D+00 -0.629125D-01 0.496240D+00 + 21 0.000000D+00 0.000000D+00 -0.507814D-03 0.000000D+00 0.000000D+00 + 21 + 21 0.112937D-03 + Leave Link 703 at Mon Oct 7 08:21:39 2024, MaxMem= 3355443200 cpu: 61.3 elap: 3.9 + (Enter /usr/local/g16/l716.exe) + FrcOut: + IF = 49 IFX = 70 IFXYZ = 91 + IFFX = 112 IFFFX = 343 IFLen = 21 + IFFLen= 231 IFFFLn= 0 IEDerv= 343 + LEDerv= 1061 IFroze= 1676 ICStrt= 15046 + Dipole =-4.73544135D-01-5.44064733D-01 1.12208289D-07 + DipoleDeriv = 6.74043304D-01-2.10791341D-02-5.58906048D-07 + 7.45929442D-02 9.73753487D-03 1.06375099D-06 + 4.70044541D-07 9.53814759D-07 2.20763581D-02 + -7.96528893D-01 1.83205410D-02 1.20549088D-07 + 2.23098890D-02 1.25607212D-01-3.54568953D-07 + 3.65123461D-07-4.16280161D-07 1.28078538D-01 + -5.71904710D-02-1.61165501D-02-4.03951457D-02 + -1.12931538D-02 2.34018220D-02-6.08793208D-02 + -3.34070706D-03-5.80469245D-02-3.48979365D-02 + -5.71911880D-02-1.61146463D-02 4.03982730D-02 + -1.12928306D-02 2.34113823D-02 6.08741734D-02 + 3.34059353D-03 5.80417686D-02-3.49057013D-02 + -6.38161314D-02 6.72016402D-02-2.64552350D-06 + -8.32099304D-03-4.68476438D-02 4.47895089D-06 + -1.34302142D-07 4.68668358D-06 6.41923906D-02 + -4.64502540D-02-3.77976653D-02 4.15492219D-08 + 2.67985350D-02-2.02876655D-01-2.80548912D-08 + -5.15648722D-07-1.97598894D-08-4.39585796D-01 + 3.47133633D-01 5.58581468D-03-8.49854282D-08 + -9.27943907D-02 6.75663484D-02-1.26141555D-08 + -7.16825961D-08-4.85596040D-08 2.95042147D-01 + Polarizability= 3.72091892D+01-1.18340967D+00 1.92823270D+01 + 1.04582977D-06 5.08499560D-07 1.66107171D+01 + Quadrupole =-4.13765491D-01 8.97750549D-01-4.83985058D-01 + -1.75877805D+00 2.69552351D-07-1.74410468D-06 + VibFq2-Diag1: N= 21 IV= 8 MDV= 3355426134 NE2= 159782196 + Full mass-weighted force constant matrix: + Low frequencies ----1102.1382 -108.1465 -29.6922 -23.9117 -19.7316 -0.0012 + Low frequencies --- -0.0011 -0.0010 267.0558 + OrtVCM: Ph=1 IPass= 1 DotMx1= 0.00D+00 + OrtVCM: IS= 1 I= 1 IndO= 1 Dot= 1.00D+00 DotN= 1.00D+00 ElMax1= 6.96D-01 ElMax1N= 6.96D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 2 IPass= 1 DotMx2= 0.00D+00 + OrtVCM: IS= 1 I= 2 IndO= 2 Dot= 1.00D+00 DotN= 1.00D+00 ElMax1= 6.96D-01 ElMax1N= 6.96D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 3 IPass= 1 DotMx2= 0.00D+00 + OrtVCM: IS= 1 I= 3 IndO= 3 Dot= 1.00D+00 DotN= 1.00D+00 ElMax1= 6.96D-01 ElMax1N= 6.96D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 4 IPass= 1 DotMx2= 2.70D-17 + OrtVCM: IS= 1 I= 4 IndO= 4 Dot= 1.00D+00 DotN= 1.00D+00 ElMax1= 4.99D-01 ElMax1N= 4.99D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 5 IPass= 1 DotMx2= 1.33D-16 + OrtVCM: IS= 1 I= 5 IndO= 5 Dot= 1.00D+00 DotN= 1.00D+00 ElMax1= 6.51D-01 ElMax1N= 6.51D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 6 IPass= 1 DotMx2= 1.13D-16 + OrtVCM: IS= 1 I= 6 IndO= 6 Dot= 1.00D+00 DotN= 1.00D+00 ElMax1= 6.45D-01 ElMax1N= 6.45D-01 + OrtVCM: Ph=1 IPass= 1 DotMx1= 6.11D-01 + OrtVCM: Ph=1 IPass= 2 DotMx1= 1.03D-16 + OrtVCM: IS= 1 I= 1 IndO= 7 Dot= 6.36D-01 DotN= 6.36D-01 ElMax1= 6.36D-01 ElMax1N= 6.36D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 2 IPass= 1 DotMx2= 1.21D-02 + OrtVCM: Ph=2 NNew= 0 IAdd= 2 IPass= 2 DotMx2= 1.22D-18 + OrtVCM: IS= 1 I= 2 IndO= 8 Dot= 2.70D-01 DotN= 2.70D-01 ElMax1= 2.70D-01 ElMax1N= 2.70D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 3 IPass= 1 DotMx2= 4.77D-08 + OrtVCM: Ph=2 NNew= 0 IAdd= 3 IPass= 2 DotMx2= 1.49D-18 + OrtVCM: IS= 1 I= 3 IndO= 9 Dot= 2.64D-01 DotN= 2.64D-01 ElMax1= 2.64D-01 ElMax1N= 2.64D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 4 IPass= 1 DotMx2= 1.32D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 4 IPass= 2 DotMx2= 8.05D-18 + OrtVCM: IS= 1 I= 4 IndO= 10 Dot= 9.52D-01 DotN= 9.52D-01 ElMax1= 9.52D-01 ElMax1N= 9.52D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 5 IPass= 1 DotMx2= 2.16D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 5 IPass= 2 DotMx2= 2.48D-17 + OrtVCM: IS= 1 I= 5 IndO= 11 Dot= 9.23D-01 DotN= 9.23D-01 ElMax1= 9.23D-01 ElMax1N= 9.23D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 6 IPass= 1 DotMx2= 2.17D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 6 IPass= 2 DotMx2= 3.49D-17 + OrtVCM: IS= 1 I= 6 IndO= 12 Dot= 9.18D-01 DotN= 9.18D-01 ElMax1= 9.18D-01 ElMax1N= 9.18D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 7 IPass= 1 DotMx2= 1.46D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 7 IPass= 2 DotMx2= 3.23D-17 + OrtVCM: IS= 1 I= 7 IndO= 13 Dot= 8.96D-01 DotN= 8.96D-01 ElMax1= 8.96D-01 ElMax1N= 8.96D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 8 IPass= 1 DotMx2= 4.47D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 8 IPass= 2 DotMx2= 7.79D-17 + OrtVCM: IS= 1 I= 8 IndO= 14 Dot= 5.05D-01 DotN= 5.05D-01 ElMax1= 5.05D-01 ElMax1N= 5.05D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 9 IPass= 1 DotMx2= 4.63D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 9 IPass= 2 DotMx2= 2.04D-17 + OrtVCM: IS= 1 I= 9 IndO= 15 Dot= 5.88D-01 DotN= 5.88D-01 ElMax1= 5.88D-01 ElMax1N= 5.88D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 10 IPass= 1 DotMx2= 1.46D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 10 IPass= 2 DotMx2= 5.75D-17 + OrtVCM: IS= 1 I= 10 IndO= 16 Dot= 8.69D-01 DotN= 8.69D-01 ElMax1= 8.69D-01 ElMax1N= 8.69D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 11 IPass= 1 DotMx2= 4.47D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 11 IPass= 2 DotMx2= 4.13D-17 + OrtVCM: IS= 1 I= 11 IndO= 17 Dot= 4.65D-01 DotN= 4.65D-01 ElMax1= 4.65D-01 ElMax1N= 4.65D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 12 IPass= 1 DotMx2= 5.37D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 12 IPass= 2 DotMx2= 2.81D-16 + OrtVCM: IS= 1 I= 12 IndO= 18 Dot= 2.03D-01 DotN= 2.03D-01 ElMax1= 3.34D-01 ElMax1N= 3.34D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 13 IPass= 1 DotMx2= 1.65D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 13 IPass= 2 DotMx2= 9.66D-17 + OrtVCM: IS= 1 I= 13 IndO= 19 Dot= 8.60D-01 DotN= 8.60D-01 ElMax1= 8.60D-01 ElMax1N= 8.60D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 14 IPass= 1 DotMx2= 5.39D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 14 IPass= 2 DotMx2= 1.03D-16 + OrtVCM: IS= 1 I= 14 IndO= 20 Dot= 9.46D-02 DotN= 9.46D-02 ElMax1= 2.81D-01 ElMax1N= 2.81D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 15 IPass= 1 DotMx2= 4.66D-01 + OrtVCM: Ph=2 NNew= 0 IAdd= 15 IPass= 2 DotMx2= 1.02D-16 + OrtVCM: IS= 1 I= 15 IndO= 0 Dot= 3.43D-33 DotN= 3.43D-33 ElMax1= 4.68D-17 ElMax1N= 4.68D-17 + SchOr2: IPass= 1 Test2A= 1.00D-01 IOff= 0 NDo= 15 NNew= 14 + OrtVCM: Ph=1 IPass= 1 DotMx1= 6.96D-01 + OrtVCM: Ph=1 IPass= 2 DotMx1= 7.41D-17 + OrtVCM: IS= 1 I= 1 IndO= 0 Dot= 9.54D-04 DotN= 9.54D-04 ElMax1= 2.97D-02 ElMax1N= 2.97D-02 + SchOr2: IPass= 1 Test2A= 1.00D-01 IOff= 15 NDo= 1 NNew= 0 + OrtVCM: Ph=1 IPass= 1 DotMx1= 6.96D-01 + OrtVCM: Ph=1 IPass= 2 DotMx1= 1.43D-16 + OrtVCM: IS= 1 I= 1 IndO= 21 Dot= 5.83D-02 DotN= 5.83D-02 ElMax1= 2.32D-01 ElMax1N= 2.32D-01 + SchOr2: IPass= 1 Test2A= 1.00D-01 IOff= 16 NDo= 1 NNew= 1 + VibFq2-Diag2: N= 15 IV= 8 MDV= 3355426134 NE2= 223695075 + ****** 2 imaginary frequencies (negative Signs) ****** + Dipole derivative wrt mode 1: -2.27495D+01 9.31292D-01 1.25257D-06 + Vibrational polarizability contributions from mode 1 11.4658344 0.0192147 0.0000000 + Dipole derivative wrt mode 2: 5.12636D-06 7.87250D-08 7.96460D+00 + Vibrational polarizability contributions from mode 2 0.0000000 0.0000000 466.8942969 + Dipole derivative wrt mode 3: 4.68551D-05 6.65385D-07 3.43587D+00 + Vibrational polarizability contributions from mode 3 0.0000000 0.0000000 4.4581111 + Dipole derivative wrt mode 4: -2.91044D+00 5.12682D-01 4.47694D-05 + Vibrational polarizability contributions from mode 4 1.7314087 0.0537253 0.0000000 + Dipole derivative wrt mode 5: 7.87265D+00 2.71674D-01 -1.85341D-05 + Vibrational polarizability contributions from mode 5 3.3534919 0.0039935 0.0000000 + Dipole derivative wrt mode 6: 1.23027D+01 -8.67659D-01 1.75907D-05 + Vibrational polarizability contributions from mode 6 5.1941570 0.0258353 0.0000000 + Dipole derivative wrt mode 7: -4.97741D-05 -3.73955D-05 4.71540D+00 + Vibrational polarizability contributions from mode 7 0.0000000 0.0000000 0.4706447 + Dipole derivative wrt mode 8: 2.12926D+00 -7.80209D-02 -1.83884D-05 + Vibrational polarizability contributions from mode 8 0.0781356 0.0001049 0.0000000 + Dipole derivative wrt mode 9: 4.02287D+00 4.45970D+00 1.01479D-05 + Vibrational polarizability contributions from mode 9 0.2255167 0.2771524 0.0000000 + Dipole derivative wrt mode 10: -6.69734D-05 -8.99239D-06 1.44966D+00 + Vibrational polarizability contributions from mode 10 0.0000000 0.0000000 0.0272229 + Dipole derivative wrt mode 11: 2.95565D+00 1.12757D+00 2.11280D-05 + Vibrational polarizability contributions from mode 11 0.1085398 0.0157969 0.0000000 + Dipole derivative wrt mode 12: 1.51805D+00 1.43683D-01 5.28086D-05 + Vibrational polarizability contributions from mode 12 0.0065325 0.0000585 0.0000000 + Dipole derivative wrt mode 13: -3.51709D-01 -2.75865D+00 -7.81216D-04 + Vibrational polarizability contributions from mode 13 0.0003239 0.0199244 0.0000000 + Dipole derivative wrt mode 14: 1.12425D-04 6.63998D-04 -3.05777D+00 + Vibrational polarizability contributions from mode 14 0.0000000 0.0000000 0.0243929 + Dipole derivative wrt mode 15: -3.81485D+00 2.32167D+00 -3.27343D-07 + Vibrational polarizability contributions from mode 15 0.0278448 0.0103131 0.0000000 + Diagonal vibrational polarizability: + 22.1917854 0.4261189 471.8746685 + NorSel: MapVib= 1 2 3 4 5 6 7 8 9 10 + NorSel: MapVib= 11 12 13 14 15 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A A A + Frequencies -- -1102.1380 -60.4674 266.9491 + Red. masses -- 1.1301 1.0379 1.0750 + Frc consts -- 0.8088 0.0022 0.0451 + IR Inten -- 518.4079 63.4348 11.8052 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.04 + 2 1 0.95 -0.02 -0.00 -0.00 -0.00 -0.16 0.00 -0.00 0.63 + 3 1 0.14 -0.00 -0.03 -0.12 0.22 -0.11 0.50 0.07 -0.14 + 4 1 0.14 -0.00 0.03 0.12 -0.22 -0.11 -0.50 -0.07 -0.14 + 5 1 0.22 0.07 -0.00 -0.00 0.00 0.31 0.00 0.00 -0.12 + 6 8 -0.09 -0.00 0.00 0.00 0.00 -0.04 -0.00 0.00 -0.06 + 7 1 0.03 0.03 0.00 0.00 0.00 0.85 0.00 0.00 0.18 + 4 5 6 + A A A + Frequencies -- 362.8485 705.2431 885.5425 + Red. masses -- 1.1124 2.8240 1.2553 + Frc consts -- 0.0863 0.8276 0.5800 + IR Inten -- 8.7335 62.0524 152.1092 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.07 0.03 0.00 0.31 -0.05 -0.00 0.06 0.07 -0.00 + 2 1 -0.00 0.48 0.00 -0.44 -0.17 -0.00 -0.13 -0.15 0.00 + 3 1 0.35 -0.11 0.01 -0.12 0.12 0.02 0.20 -0.05 0.03 + 4 1 0.35 -0.11 -0.01 -0.12 0.12 -0.02 0.20 -0.05 -0.03 + 5 1 -0.47 -0.18 -0.00 0.68 0.11 0.00 -0.34 -0.08 -0.00 + 6 8 -0.04 -0.03 -0.00 -0.22 0.02 0.00 -0.09 -0.04 0.00 + 7 1 -0.48 -0.08 0.00 -0.31 0.00 -0.00 0.85 0.08 0.00 + 7 8 9 + A A A + Frequencies -- 1127.5571 1249.6017 1389.6753 + Red. masses -- 1.0991 1.1161 1.1103 + Frc consts -- 0.8233 1.0268 1.2633 + IR Inten -- 22.2350 4.5399 36.0725 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.00 -0.09 -0.10 -0.00 0.00 -0.02 -0.09 -0.00 + 2 1 -0.00 -0.00 0.78 -0.30 -0.13 -0.00 -0.06 0.70 0.00 + 3 1 -0.40 -0.09 0.09 0.54 -0.05 -0.13 -0.02 0.36 -0.25 + 4 1 0.40 0.09 0.09 0.54 -0.05 0.13 -0.02 0.36 0.25 + 5 1 -0.00 0.00 0.17 0.47 0.20 -0.00 0.13 -0.01 0.00 + 6 8 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.01 -0.02 -0.00 + 7 1 -0.00 -0.00 0.04 -0.03 -0.00 -0.00 0.30 0.03 -0.00 + 10 11 12 + A A A + Frequencies -- 1441.3335 1471.7180 3081.1546 + Red. masses -- 1.0623 1.0228 1.0223 + Frc consts -- 1.3003 1.3052 5.7180 + IR Inten -- 2.1015 10.0073 2.3251 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.00 -0.07 -0.02 0.03 -0.00 0.04 0.00 0.00 + 2 1 0.00 -0.00 -0.10 -0.04 0.53 -0.00 0.01 -0.00 0.00 + 3 1 0.26 -0.36 0.09 -0.11 -0.42 0.29 -0.11 -0.28 -0.48 + 4 1 -0.26 0.36 0.09 -0.11 -0.42 -0.29 -0.11 -0.28 0.48 + 5 1 -0.00 0.00 0.75 0.34 0.16 -0.00 -0.20 0.56 -0.00 + 6 8 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 + 7 1 -0.00 -0.00 -0.01 0.18 0.02 -0.00 -0.00 -0.00 0.00 + 13 14 15 + A A A + Frequencies -- 3206.0542 3211.7367 3750.3522 + Red. masses -- 1.1070 1.1077 1.0667 + Frc consts -- 6.7044 6.7324 8.8397 + IR Inten -- 7.7339 9.3500 19.9432 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.01 -0.09 -0.00 -0.00 0.00 -0.10 0.00 0.00 -0.00 + 2 1 0.00 -0.02 -0.00 -0.00 0.00 -0.01 -0.02 -0.01 0.00 + 3 1 0.10 0.20 0.36 0.16 0.36 0.58 -0.00 0.00 0.00 + 4 1 0.10 0.20 -0.36 -0.16 -0.36 0.58 -0.00 0.00 -0.00 + 5 1 -0.29 0.74 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 0.00 + 6 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.06 0.00 + 7 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.13 0.99 -0.00 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 6 and mass 12.00000 + Atom 2 has atomic number 1 and mass 1.00783 + Atom 3 has atomic number 1 and mass 1.00783 + Atom 4 has atomic number 1 and mass 1.00783 + Atom 5 has atomic number 1 and mass 1.00783 + Atom 6 has atomic number 8 and mass 15.99491 + Atom 7 has atomic number 1 and mass 1.00783 + Molecular mass: 33.03404 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 15.03164 195.69030 198.85543 + X 0.99976 -0.02205 0.00000 + Y 0.02205 0.99976 0.00000 + Z -0.00000 -0.00000 1.00000 + This molecule is an asymmetric top. + Rotational symmetry number 1. + Rotational temperatures (Kelvin) 5.76211 0.44261 0.43556 + Rotational constants (GHZ): 120.06282 9.22244 9.07564 + 2 imaginary frequencies ignored. + Zero-point vibrational energy 132485.0 (Joules/Mol) + 31.66468 (Kcal/Mol) + Warning -- explicit consideration of 2 degrees of freedom as + vibrations may cause significant error + Vibrational temperatures: 384.08 522.06 1014.69 1274.10 1622.30 + (Kelvin) 1797.90 1999.43 2073.76 2117.47 4433.09 + 4612.80 4620.97 5395.92 + + Zero-point correction= 0.050461 (Hartree/Particle) + Thermal correction to Energy= 0.054327 + Thermal correction to Enthalpy= 0.055271 + Thermal correction to Gibbs Free Energy= 0.025765 + Sum of electronic and zero-point Energies= -116.202935 + Sum of electronic and thermal Energies= -116.199069 + Sum of electronic and thermal Enthalpies= -116.198125 + Sum of electronic and thermal Free Energies= -116.227631 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 34.091 11.300 62.101 + Electronic 0.000 0.000 1.377 + Translational 0.889 2.981 36.416 + Rotational 0.889 2.981 20.997 + Vibrational 32.313 5.338 3.310 + Vibration 1 0.672 1.734 1.616 + Vibration 2 0.737 1.549 1.110 + Q Log10(Q) Ln(Q) + Total Bot 0.140899D-11 -11.851092 -27.288147 + Total V=0 0.228708D+12 11.359282 26.155713 + Vib (Bot) 0.109038D-22 -22.962420 -52.872927 + Vib (Bot) 1 0.725084D+00 -0.139612 -0.321468 + Vib (Bot) 2 0.504182D+00 -0.297412 -0.684817 + Vib (V=0) 0.176992D+01 0.247953 0.570933 + Vib (V=0) 1 0.138076D+01 0.140120 0.322637 + Vib (V=0) 2 0.121007D+01 0.082811 0.190679 + Electronic 0.200000D+01 0.301030 0.693147 + Translational 0.746271D+07 6.872896 15.825429 + Rotational 0.865769D+04 3.937402 9.066204 + Write normal modes, IRwNMS= 765 IRotNM=-1 NVibU= 15. + + TS0 + IR Spectrum + + 3 33 3 111 1 1 + 7 22 0 443 2 1 8 7 3 2 + 5 10 8 749 5 2 8 0 6 6 + 0 26 1 210 0 8 6 5 3 7 + + X XX X XXX X X X X X X + X X X X X X + X X X X X + X X X + X X X + X X + X X + X X + X + X + X + X + X + X + X + X + X + X + X + X + + Forces in standard orientation: + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000959212 -0.000477374 0.000000309 + 2 1 -0.000004596 0.000501426 -0.000000000 + 3 1 0.000289455 0.000485448 0.000705238 + 4 1 0.000289576 0.000485546 -0.000705567 + 5 1 0.000577925 -0.000834965 0.000000013 + 6 8 -0.000140072 -0.000196766 0.000000005 + 7 1 -0.000053077 0.000036686 0.000000002 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000959212 RMS 0.000443327 + ***** Axes restored to original set ***** + Rotating derivatives, DoTrsp=F IDiff=-2 LEDeriv= 1060 LFDPrp= 0 LDFDPr= 0. + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000419279 0.000972837 0.000160521 + 2 1 0.000437135 -0.000090791 0.000228296 + 3 1 0.000769643 -0.000115885 -0.000459375 + 4 1 0.000078684 -0.000600812 0.000671019 + 5 1 -0.000725972 -0.000373342 -0.000603941 + 6 8 -0.000172015 0.000166124 -0.000033918 + 7 1 0.000031804 0.000041868 0.000037397 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000972837 RMS 0.000443327 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.564399D+00 + 2 0.204740D-01 0.297922D+00 + 3 0.709109D-02 -0.102955D+00 0.527343D+00 + 4 -0.294448D-01 0.121436D-01 0.236158D-02 0.509829D-01 + 5 -0.219230D-02 0.293028D-02 0.105475D-01 -0.409935D-02 -0.198888D-01 + 6 -0.378668D-02 0.193113D-01 -0.188209D-01 0.118290D-01 -0.233690D-01 + 7 -0.253036D+00 0.293048D-02 0.127712D+00 -0.273877D-02 -0.156343D-02 + 8 0.101662D-01 -0.308416D-01 -0.401829D-03 0.151753D-01 -0.943970D-02 + 9 0.130464D+00 0.421081D-02 -0.128535D+00 0.565508D-02 -0.209906D-02 + 10 -0.490377D-01 0.368975D-02 -0.747279D-02 -0.602568D-03 0.176349D-02 + 11 0.363861D-02 -0.135273D+00 0.149508D+00 0.664293D-03 -0.183364D-01 + 12 -0.714312D-02 0.140503D+00 -0.228102D+00 0.142799D-03 -0.895648D-02 + 13 -0.234576D+00 -0.363052D-01 -0.129282D+00 0.144793D-03 0.362316D-02 + 14 -0.441072D-01 -0.371833D-01 -0.220759D-01 -0.149767D-01 -0.141323D-01 + 15 -0.132628D+00 -0.173057D-01 -0.137096D+00 -0.662064D-02 -0.404647D-02 + 16 -0.187416D-03 0.172420D-02 0.183140D-03 -0.164154D-01 -0.590983D-02 + 17 0.144404D-01 -0.981481D-01 -0.335752D-01 0.563083D-02 0.600637D-01 + 18 0.563689D-02 -0.413489D-01 -0.135650D-01 -0.500605D-02 0.239808D-01 + 19 0.188321D-02 -0.465681D-02 -0.593469D-03 -0.192615D-02 0.837827D-02 + 20 -0.241963D-02 0.593711D-03 -0.104746D-02 -0.145379D-01 -0.119674D-02 + 21 0.365894D-03 -0.241509D-02 -0.122502D-02 -0.836173D-02 0.394263D-02 + 6 7 8 9 10 + 6 0.259664D-01 + 7 0.602699D-03 0.268096D+00 + 8 -0.130977D-01 -0.466728D-02 0.329885D-01 + 9 -0.483525D-02 -0.140243D+00 -0.989597D-03 0.131311D+00 + 10 -0.151230D-02 0.336036D-02 -0.167864D-01 0.204675D-01 0.448154D-01 + 11 0.116040D-01 0.811773D-03 0.268926D-02 -0.280249D-02 -0.456022D-02 + 12 0.192519D-02 -0.276632D-02 0.968337D-02 -0.983225D-02 0.773774D-02 + 13 0.135646D-02 -0.166505D-01 -0.479057D-02 -0.161294D-01 0.160376D-02 + 14 -0.154180D-01 0.188293D-02 0.119084D-02 0.102640D-02 0.163339D-01 + 15 -0.531553D-02 0.149251D-01 0.319109D-02 0.114733D-01 -0.191638D-01 + 16 -0.995551D-02 0.816530D-03 0.182695D-03 -0.587482D-03 -0.133847D-03 + 17 0.310361D-01 0.498097D-03 0.285706D-02 0.737162D-03 -0.149286D-03 + 18 0.294809D-02 -0.421631D-03 0.159162D-02 0.759625D-03 -0.100201D-03 + 19 0.146637D-02 0.152554D-03 0.720125D-03 0.372929D-03 -0.538973D-05 + 20 -0.100667D-01 0.107429D-03 0.555662D-03 -0.832261D-04 -0.291244D-03 + 21 -0.186799D-02 0.190484D-03 0.230557D-04 -0.341827D-03 0.438431D-04 + 11 12 13 14 15 + 11 0.143012D+00 + 12 -0.153545D+00 0.244569D+00 + 13 -0.961656D-03 0.161081D-02 0.248743D+00 + 14 0.503139D-02 0.107789D-01 0.403836D-01 0.397450D-01 + 15 -0.604018D-02 -0.106214D-01 0.142514D+00 0.228770D-01 0.140915D+00 + 16 0.340527D-03 0.140469D-03 0.117419D-02 -0.668816D-03 0.515636D-03 + 17 0.298141D-02 0.121640D-02 -0.267165D-02 0.600736D-02 0.100232D-02 + 18 0.468401D-03 0.158574D-02 -0.343388D-03 0.222688D-02 0.606824D-03 + 19 0.666816D-04 0.277630D-03 -0.439670D-03 0.115230D-02 0.457741D-03 + 20 -0.104717D-03 0.320737D-03 0.722250D-03 -0.659042D-03 0.321929D-03 + 21 0.807900D-03 0.476433D-03 0.273344D-03 0.584745D-03 0.378245D-04 + 16 17 18 19 20 + 16 0.391240D+00 + 17 -0.436750D-01 0.522742D-01 + 18 0.218966D+00 -0.531827D-02 0.133999D+00 + 19 -0.376494D+00 0.259266D-01 -0.218732D+00 0.376829D+00 + 20 0.480062D-01 -0.260356D-01 0.183994D-01 -0.315871D-01 0.268467D-01 + 21 -0.209263D+00 0.490147D-02 -0.126334D+00 0.216751D+00 -0.784472D-02 + 21 + 21 0.129255D+00 + Final forces over variables, Energy=-1.16253396D+02: + -4.19278814D-04 4.37135003D-04 7.69642726D-04 7.86837383D-05 + -7.25971689D-04-1.72015456D-04 3.18044918D-05 9.72836994D-04 + -9.07906957D-05-1.15884800D-04-6.00812171D-04-3.73341666D-04 + 1.66124470D-04 4.18678680D-05 1.60521347D-04 2.28296131D-04 + -4.59375090D-04 6.71019153D-04-6.03940912D-04-3.39177546D-05 + 3.73971249D-05 + Leave Link 716 at Mon Oct 7 08:21:39 2024, MaxMem= 3355443200 cpu: 0.2 elap: 0.0 + (Enter /usr/local/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 + Eigenvalues --- -0.08202 -0.00016 0.00419 0.00580 0.03592 + Eigenvalues --- 0.05846 0.06944 0.09026 0.10478 0.10753 + Eigenvalues --- 0.21524 0.46648 0.75836 0.76112 0.83930 + Eigenvalue 1 is -8.20D-02 should be greater than 0.000000 Eigenvector: + Y2 Y6 Z2 Y5 Z6 + 1 0.78856 -0.37209 0.35193 0.19858 -0.15619 + Y3 Y4 Z4 Y1 X5 + 1 0.12917 0.10085 0.08754 -0.07343 -0.05755 + Eigenvalue 2 is -1.56D-04 should be greater than 0.000000 Eigenvector: + Z7 X7 Y7 Z3 Z5 + 1 0.64165 -0.39226 -0.27519 -0.24238 0.23480 + X4 Z2 Z6 Y4 X5 + 1 0.22967 -0.20912 -0.15998 0.15274 -0.14355 + Angle between quadratic step and forces= 73.91 degrees. + Linear search not attempted -- first point. + B after Tr= -0.000893 0.000297 -0.000416 + Rot= 1.000000 0.000081 0.000057 -0.000133 Ang= 0.02 deg. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + X1 -0.04608 -0.00042 0.00000 0.00006 -0.00013 -0.04621 + Y1 -2.29971 0.00097 0.00000 -0.00171 -0.00156 -2.30127 + Z1 -0.81965 0.00016 0.00000 -0.00070 -0.00075 -0.82040 + X2 -0.31796 0.00044 0.00000 0.01722 0.01637 -0.30159 + Y2 -0.11776 -0.00009 0.00000 -0.00494 -0.00473 -0.12249 + Z2 -0.05007 0.00023 0.00000 0.00842 0.00799 -0.04208 + X3 1.69425 0.00077 0.00000 -0.00020 -0.00025 1.69400 + Y3 -2.33701 -0.00012 0.00000 -0.01052 -0.01008 -2.34709 + Z3 -1.91297 -0.00046 0.00000 -0.00599 -0.00583 -1.91880 + X4 0.01337 0.00008 0.00000 -0.00127 -0.00132 0.01205 + Y4 -3.51613 -0.00060 0.00000 -0.01127 -0.01084 -3.52697 + Z4 0.83634 0.00067 0.00000 -0.00425 -0.00410 0.83224 + X5 -1.71930 -0.00073 0.00000 -0.00507 -0.00505 -1.72435 + Y5 -2.61045 -0.00037 0.00000 0.00658 0.00610 -2.60434 + Z5 -1.97590 -0.00060 0.00000 -0.00029 -0.00048 -1.97637 + X6 -0.25782 -0.00017 0.00000 -0.00240 -0.00396 -0.26178 + Y6 2.10193 0.00017 0.00000 0.00250 0.00288 2.10481 + Z6 0.93866 -0.00003 0.00000 -0.00039 -0.00118 0.93748 + X7 1.32767 0.00003 0.00000 -0.00402 -0.00565 1.32202 + Y7 1.97115 0.00004 0.00000 0.01729 0.01823 1.98938 + Z7 1.85183 0.00004 0.00000 0.00494 0.00435 1.85618 + Item Value Threshold Converged? + Maximum Force 0.000973 0.000450 NO + RMS Force 0.000443 0.000300 NO + Maximum Displacement 0.018234 0.001800 NO + RMS Displacement 0.007239 0.001200 NO + Predicted change in Energy=-9.821567D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Oct 7 08:21:39 2024, MaxMem= 3355443200 cpu: 0.9 elap: 0.1 + (Enter /usr/local/g16/l9999.exe) + + ---------------------------------------------------------------------- + + Electric dipole moment (input orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.721284D+00 0.183332D+01 0.611530D+01 + x 0.475927D+00 0.120969D+01 0.403508D+01 + y -0.538657D+00 -0.136913D+01 -0.456693D+01 + z 0.599323D-01 0.152333D+00 0.508127D+00 + + Dipole polarizability, Alpha (input orientation). + (esu units = cm**3 , SI units = C**2 m**2 J**-1) + Alpha(0;0): + (au) (10**-24 esu) (10**-40 SI) + iso 0.243674D+02 0.361088D+01 0.401764D+01 + aniso 0.195091D+02 0.289095D+01 0.321662D+01 + xx 0.186346D+02 0.276136D+01 0.307242D+01 + yx 0.444202D+00 0.658240D-01 0.732391D-01 + yy 0.337206D+02 0.499688D+01 0.555978D+01 + zx 0.142774D+01 0.211569D+00 0.235402D+00 + zy 0.760954D+01 0.112762D+01 0.125464D+01 + zz 0.207471D+02 0.307440D+01 0.342073D+01 + + ---------------------------------------------------------------------- + + Dipole orientation: + 6 -0.53300832 -1.74860247 1.61892023 + 1 -0.21068219 -0.23916939 -0.12601728 + 1 1.21218699 -1.79140036 2.70425836 + 1 -2.14355590 -1.07490712 2.70416865 + 1 -0.91206655 -3.52407347 0.65086268 + 8 0.18276130 1.60328374 -1.66185041 + 1 0.46887748 2.94313995 -0.44214911 + + Electric dipole moment (dipole orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.721284D+00 0.183332D+01 0.611530D+01 + x 0.000000D+00 0.000000D+00 0.000000D+00 + y 0.000000D+00 0.000000D+00 0.000000D+00 + z 0.721284D+00 0.183332D+01 0.611530D+01 + + Dipole polarizability, Alpha (dipole orientation). + (esu units = cm**3 , SI units = C**2 m**2 J**-1) + Alpha(0;0): + (au) (10**-24 esu) (10**-40 SI) + iso 0.243674D+02 0.361088D+01 0.401764D+01 + aniso 0.195091D+02 0.289095D+01 0.321662D+01 + xx 0.172232D+02 0.255221D+01 0.283972D+01 + yx 0.286810D+01 0.425009D+00 0.472886D+00 + yy 0.300418D+02 0.445173D+01 0.495322D+01 + zx -0.181988D+01 -0.269679D+00 -0.300058D+00 + zy -0.852237D+01 -0.126288D+01 -0.140515D+01 + zz 0.258373D+02 0.382869D+01 0.425999D+01 + + ---------------------------------------------------------------------- + + Test job not archived. + 1\1\GINC-N131\Freq\UB3LYP\6-31G(2df,p)\C1H5O1(2)\ALON\07-Oct-2024\0\\# + P guess=read ub3lyp/6-31g(2df,p) freq IOp(7/33=1) integral=(grid=ultra + fine, Acc2E=12) IOp(2/9=2000) scf=(direct,tight)\\TS0\\0,2\C,-0.024385 + ,-1.216954,-0.433739\H,-0.168255,-0.062314,-0.026495\H,0.89656,-1.2366 + 9,-1.012298\H,0.007074,-1.860654,0.442571\H,-0.909812,-1.381389,-1.045 + 6\O,-0.13643,1.112294,0.496718\H,0.702574,1.043088,0.979945\\Version=E + M64L-G16RevC.01\State=2-A\HF=-116.253396\S2=0.756767\S2-1=0.\S2A=0.750 + 02\RMSD=3.933e-09\RMSF=4.433e-04\ZeroPoint=0.0504609\Thermal=0.0543271 + \ETot=-116.1990689\HTot=-116.1981247\GTot=-116.2276309\Dipole=0.475927 + 3,-0.5386574,0.0599323\DipoleDeriv=0.0128644,-0.0597935,-0.0312765,0.0 + 168635,0.58253,0.2506727,0.0015997,0.2038112,0.1104628,0.1263092,-0.01 + 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837827,0.00146637,0.00015255,0.00072012,0.00037293,-0.00000539,0.00006 + 668,0.00027763,-0.00043967,0.00115230,0.00045774,-0.37649380,0.0259265 + 6,-0.21873197,0.37682924,-0.00241963,0.00059371,-0.00104746,-0.0145378 + 7,-0.00119674,-0.01006666,0.00010743,0.00055566,-0.00008323,-0.0002912 + 4,-0.00010472,0.00032074,0.00072225,-0.00065904,0.00032193,0.04800619, + -0.02603562,0.01839939,-0.03158713,0.02684674,0.00036589,-0.00241509,- + 0.00122502,-0.00836173,0.00394263,-0.00186799,0.00019048,0.00002306,-0 + .00034183,0.00004384,0.00080790,0.00047643,0.00027334,0.00058475,0.000 + 03782,-0.20926260,0.00490147,-0.12633402,0.21675077,-0.00784472,0.1292 + 5460\\0.00041928,-0.00097284,-0.00016052,-0.00043714,0.00009079,-0.000 + 22830,-0.00076964,0.00011588,0.00045938,-0.00007868,0.00060081,-0.0006 + 7102,0.00072597,0.00037334,0.00060394,0.00017202,-0.00016612,0.0000339 + 2,-0.00003180,-0.00004187,-0.00003740\\\@ + + + HAPPINESS IS NOT HAVING WHAT YOU WANT -- + HAPPINESS IS WANTING WHAT YOU HAVE! + + -- FROM MRS. SEVERN'S DESK + Job cpu time: 0 days 0 hours 3 minutes 43.9 seconds. + Elapsed time: 0 days 0 hours 0 minutes 14.4 seconds. + File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 + Normal termination of Gaussian 16 at Mon Oct 7 08:21:39 2024. From d43b7d86f3c61dfbb89d5fa383af3580a068d0b3 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Sun, 13 Oct 2024 10:17:00 +0300 Subject: [PATCH 15/27] Tests: Updated ts check tests for NMD --- arc/checks/ts_test.py | 217 +- arc/testing/composite/C2H5NO2__C2H5ONO.out | 1117 ++ arc/testing/composite/TS_C3_intraH_1.out | 11652 ------------------- arc/testing/composite/keto_enol_ts.out | 8378 ------------- 4 files changed, 1146 insertions(+), 20218 deletions(-) create mode 100644 arc/testing/composite/C2H5NO2__C2H5ONO.out delete mode 100644 arc/testing/composite/TS_C3_intraH_1.out delete mode 100644 arc/testing/composite/keto_enol_ts.out diff --git a/arc/checks/ts_test.py b/arc/checks/ts_test.py index ac3bc805a4..9a4e5586e0 100644 --- a/arc/checks/ts_test.py +++ b/arc/checks/ts_test.py @@ -22,7 +22,7 @@ from arc.utils.wip import work_in_progress -class TestChecks(unittest.TestCase): +class TestTSChecks(unittest.TestCase): """ Contains unit tests for the check module. """ @@ -52,16 +52,16 @@ def setUpClass(cls): H 0.30969500 -0.94370100 0.59100600 H -1.47626400 -0.10694600 -1.88883800""" # 'N#[CH].[CH2][OH]' - cls.ts_xyz_2 = """C 0.52123900 -0.93806900 -0.55301700 -C 0.15387500 0.18173100 0.37122900 -C -0.89554000 1.16840700 -0.01362800 -H 0.33997700 0.06424800 1.44287100 -H 1.49602200 -1.37860200 -0.29763200 -H 0.57221700 -0.59290500 -1.59850500 -H 0.39006800 1.39857900 -0.01389600 -H -0.23302200 -1.74751100 -0.52205400 -H -1.43670700 1.71248300 0.76258900 -H -1.32791000 1.11410600 -1.01554900""" # C[CH]C <=> [CH2]CC + cls.ts_xyz_2 = """C 1.279906 -0.191149 -0.024558 + C -0.040637 0.517073 0.025028 + C -1.318249 -0.255157 -0.038482 + H -0.091811 1.556222 -0.280736 + H 2.096169 0.442456 0.330967 + H 1.269507 -1.096591 0.591664 + H -0.823137 0.291596 1.036018 + H 1.524901 -0.510401 -1.049451 + H -2.222433 0.228641 -0.382279 + H -1.279319 -1.336527 -0.018107""" # C[CH]C <=> [CH2]CC cls.r_xyz_2a = """C 0.50180491 -0.93942231 -0.57086745 C 0.01278145 0.13148427 0.42191407 C -0.86874485 1.29377369 -0.07163907 @@ -177,8 +177,17 @@ def setUpClass(cls): H -1.86062564 -0.03164117 -1.24991054""" cls.rxn_7 = ARCReaction(r_species=[ARCSpecies(label='C2H5NO2', smiles='[O-][N+](=O)CC', xyz=cls.c2h5no2_xyz)], p_species=[ARCSpecies(label='C2H5ONO', smiles='CCON=O')]) - cls.rxn_7.ts_species = ARCSpecies(label='TS7', is_ts=True, - xyz=os.path.join(ts.ARC_PATH, 'arc', 'testing', 'composite', 'keto_enol_ts.out')) + xyz_7 = """O 0.520045 1.026544 -0.223307 + N 0.818877 -0.207900 -0.075436 + O 1.964221 -0.523711 -0.014266 + C -0.968581 0.050866 0.695117 + C -1.903603 -0.321292 -0.395596 + H -1.145584 1.019535 1.170709 + H -0.740906 -0.730110 1.427000 + H -1.628826 -1.274421 -0.863423 + H -2.906412 -0.425097 0.055493 + H -1.951439 0.465285 -1.158262""" + cls.rxn_7.ts_species = ARCSpecies(label='TS7', is_ts=True, xyz=xyz_7) cls.rxn_8 = ARCReaction(r_species=[ARCSpecies(label='nC3H7', smiles='[CH2]CC')], p_species=[ARCSpecies(label='iC3H7', smiles='C[CH]C')]) cls.rxn_8.ts_species = ARCSpecies(label='TS8', is_ts=True, @@ -233,26 +242,22 @@ def setUpClass(cls): 'composite': ''}, 'convergence': True}} - def test_check_ts(self): - """Test the check_ts() function.""" + def test_analyze_ts_normal_mode_displacement(self): + """Test checking for NMD.""" + # # iC3H7 <=> nC3H7 self.job1.local_path_to_output_file = os.path.join(ts.ARC_PATH, 'arc', 'testing', 'freq', 'TS_C3_intraH_8.out') self.rxn_2a.ts_species.populate_ts_checks() self.assertFalse(self.rxn_2a.ts_species.ts_checks['NMD']) - ts.check_ts(reaction=self.rxn_2a, job=self.job1) + ts.check_ts(reaction=self.rxn_2a, job=self.job1, checks=['NMD']) self.assertTrue(self.rxn_2a.ts_species.ts_checks['NMD']) - self.job1.local_path_to_output_file = os.path.join(ts.ARC_PATH, 'arc', 'testing', 'composite', 'keto_enol_ts.out') + # C2H5NO2 <=> C2H5ONO + self.job1.local_path_to_output_file = os.path.join(ts.ARC_PATH, 'arc', 'testing', 'composite', 'C2H5NO2__C2H5ONO.out') self.rxn_7.ts_species.populate_ts_checks() self.assertFalse(self.rxn_7.ts_species.ts_checks['NMD']) - ts.check_ts(reaction=self.rxn_7, job=self.job1) + ts.check_ts(reaction=self.rxn_7, job=self.job1, checks=['NMD']) self.assertTrue(self.rxn_7.ts_species.ts_checks['NMD']) - self.job1.local_path_to_output_file = os.path.join(ts.ARC_PATH, 'arc', 'testing', 'freq', 'TS_nC3H7-iC3H7.out') - self.rxn_8.ts_species.populate_ts_checks() - self.assertFalse(self.rxn_8.ts_species.ts_checks['NMD']) - ts.check_ts(reaction=self.rxn_8, job=self.job1) - self.assertTrue(self.rxn_8.ts_species.ts_checks['NMD']) - def test_did_ts_pass_all_checks(self): """Test the did_ts_pass_all_checks() function.""" spc = ARCSpecies(label='TS', is_ts=True) @@ -374,170 +379,6 @@ def test_check_rxn_e0(self): ts.check_rxn_e0(reaction=rxn_copy, verbose=True) self.assertTrue(rxn_copy.ts_species.ts_checks['E0']) - def test_check_normal_mode_displacement(self): - """Test the check_normal_mode_displacement() function.""" - self.rxn_2a.ts_species.populate_ts_checks() - self.assertFalse(self.rxn_2a.ts_species.ts_checks['NMD']) - self.job1.local_path_to_output_file = os.path.join(ts.ARC_PATH, 'arc', 'testing', 'composite', - 'TS_intra_H_migration_CBS-QB3.out') - self.rxn_2a.determine_family(rmg_database=self.rmgdb) - ts.check_normal_mode_displacement(reaction=self.rxn_2a, job=self.job1) - self.assertTrue(self.rxn_2a.ts_species.ts_checks['NMD']) - self.rxn_2a.ts_species.populate_ts_checks() - - self.rxn_2b.ts_species.populate_ts_checks() - self.assertFalse(self.rxn_2b.ts_species.ts_checks['NMD']) - ts.check_normal_mode_displacement(reaction=self.rxn_2b, job=self.job1) - self.assertFalse(self.rxn_2b.ts_species.ts_checks['NMD']) - - # Wrong TS for intra H migration [CH2]CC <=> C[CH]C - self.job1.local_path_to_output_file = os.path.join(ts.ARC_PATH, 'arc', 'testing', 'composite', - 'TS_C3_intraH_1.out') # A wrong TS. - self.rxn_2a.ts_species.populate_ts_checks() - ts.check_normal_mode_displacement(reaction=self.rxn_2a, job=self.job1) - self.assertFalse(self.rxn_2a.ts_species.ts_checks['NMD']) - - self.job1.local_path_to_output_file = os.path.join(ts.ARC_PATH, 'arc', 'testing', 'composite', - 'TS_C3_intraH_2.out') # A wrong TS. - self.rxn_2a.ts_species.populate_ts_checks() - ts.check_normal_mode_displacement(reaction=self.rxn_2a, job=self.job1) - self.assertFalse(self.rxn_2a.ts_species.ts_checks['NMD']) - - self.job1.local_path_to_output_file = os.path.join(ts.ARC_PATH, 'arc', 'testing', 'composite', - 'TS_C3_intraH_3.out') # ** The correct TS. ** - self.rxn_2a.ts_species.populate_ts_checks() - ts.check_normal_mode_displacement(reaction=self.rxn_2a, job=self.job1) - self.assertTrue(self.rxn_2a.ts_species.ts_checks['NMD']) - - self.job1.local_path_to_output_file = os.path.join(ts.ARC_PATH, 'arc', 'testing', 'composite', - 'TS_C3_intraH_4.out') # A wrong TS. - self.rxn_2a.ts_species.populate_ts_checks() - ts.check_normal_mode_displacement(reaction=self.rxn_2a, job=self.job1) - self.assertFalse(self.rxn_2a.ts_species.ts_checks['NMD']) - - self.job1.local_path_to_output_file = os.path.join(ts.ARC_PATH, 'arc', 'testing', 'composite', - 'TS_C3_intraH_5.out') # A wrong TS. - self.rxn_2a.ts_species.populate_ts_checks() - ts.check_normal_mode_displacement(reaction=self.rxn_2a, job=self.job1) - self.assertFalse(self.rxn_2a.ts_species.ts_checks['NMD']) - - self.job1.local_path_to_output_file = os.path.join(ts.ARC_PATH, 'arc', 'testing', 'composite', - 'TS_C3_intraH_6.out') # A wrong TS. - self.rxn_2a.ts_species.populate_ts_checks() - ts.check_normal_mode_displacement(reaction=self.rxn_2a, job=self.job1) - self.assertFalse(self.rxn_2a.ts_species.ts_checks['NMD']) - - self.job1.local_path_to_output_file = os.path.join(ts.ARC_PATH, 'arc', 'testing', 'composite', - 'TS_C3_intraH_7.out') # A wrong TS. - self.rxn_2a.ts_species.populate_ts_checks() - ts.check_normal_mode_displacement(reaction=self.rxn_2a, job=self.job1) - self.assertFalse(self.rxn_2a.ts_species.ts_checks['NMD']) - - self.job1.local_path_to_output_file = os.path.join(ts.ARC_PATH, 'arc', 'testing', 'freq', - 'TS_C3_intraH_8.out') # Correct TS (freq run, not composite). - self.rxn_2a.ts_species.populate_ts_checks() - self.assertFalse(self.rxn_2a.ts_species.ts_checks['NMD']) - ts.check_normal_mode_displacement(reaction=self.rxn_2a, job=self.job1) - self.assertTrue(self.rxn_2a.ts_species.ts_checks['NMD']) - - # CCO[O] + CC <=> CCOO + [CH2]C, incorrect TS: - self.job1.local_path_to_output_file = os.path.join(ts.ARC_PATH, 'arc', 'testing', 'composite', - 'TS0_composite_2043.out') - self.rxn_4.ts_species.populate_ts_checks() - ts.check_normal_mode_displacement(reaction=self.rxn_4, job=self.job1) - self.assertFalse(self.rxn_4.ts_species.ts_checks['NMD']) - - # CCO[O] + CC <=> CCOO + [CH2]C, correct TS: - self.job1.local_path_to_output_file = os.path.join(ts.ARC_PATH, 'arc', 'testing', 'composite', - 'TS0_composite_2102.out') - self.rxn_4.ts_species.populate_ts_checks() - ts.check_normal_mode_displacement(reaction=self.rxn_4, job=self.job1) - self.assertTrue(self.rxn_4.ts_species.ts_checks['NMD']) - - # NCC + H <=> CH3CHNH2 + H2, correct TS: - self.job1.local_path_to_output_file = os.path.join(ts.ARC_PATH, 'arc', 'testing', 'composite', - 'TS0_composite_2044.out') - self.rxn_5.ts_species.populate_ts_checks() - ts.check_normal_mode_displacement(reaction=self.rxn_5, job=self.job1) - self.assertTrue(self.rxn_5.ts_species.ts_checks['NMD']) - - # NH2 + N2H3 <=> NH + N2H4: - self.job1.local_path_to_output_file = os.path.join(ts.ARC_PATH, 'arc', 'testing', 'freq', 'TS_NH2+N2H3.out') - rxn_6 = ARCReaction(r_species=[ARCSpecies(label='NH2', xyz="""N 0.00000000 -0.00000000 0.14115400 - H -0.80516800 0.00000000 -0.49355600 - H 0.80516800 -0.00000000 -0.49355600"""), - ARCSpecies(label='N2H3', xyz="""N 0.59115400 0.02582600 -0.07080800 - H 1.01637000 0.90287000 0.19448100 - H 1.13108000 -0.79351700 0.15181600 - N -0.73445800 -0.15245400 0.02565700 - H -1.14969800 0.77790100 -0.02540800""")], - p_species=[ARCSpecies(label='NH', xyz="""N 0.00000000 0.00000000 0.13025700 - H 0.00000000 0.00000000 -0.90825700"""), - ARCSpecies(label='N2H4', xyz="""N 0.70348300 0.09755100 -0.07212500 - N -0.70348300 -0.09755100 -0.07212500 - H 1.05603900 0.38865300 0.83168200 - H -1.05603900 -0.38865300 0.83168200 - H 1.14245100 -0.77661300 -0.32127200 - H -1.14245100 0.77661300 -0.32127200""")]) - rxn_6.ts_species = ARCSpecies(label='TS6', is_ts=True, xyz="""N -0.44734500 0.68033000 -0.09191900 - H -0.45257300 1.14463200 0.81251500 - H 0.67532500 0.38185200 -0.23044400 - N -1.22777700 -0.47121500 -0.00284000 - H -1.81516400 -0.50310400 0.81640600 - H -1.78119500 -0.57249600 -0.84071000 - N 1.91083300 -0.14543600 -0.06636000 - H 1.73701100 -0.85419700 0.66460600""") - rxn_6.ts_species.mol_from_xyz() - rxn_6.ts_species.populate_ts_checks() - ts.check_normal_mode_displacement(reaction=rxn_6, job=self.job1) - self.assertTrue(rxn_6.ts_species.ts_checks['NMD']) - - # [CH2]CC=C <=> CCC=[CH] butylene intra H migration: - self.job1.local_path_to_output_file = os.path.join(ts.ARC_PATH, 'arc', 'testing', 'composite', - 'TS_butylene_intra_H_migration.out') - rxn_7 = ARCReaction(r_species=[ - ARCSpecies(label='butylene', - xyz={'symbols': ('C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H'), - 'isotopes': (12, 12, 12, 12, 1, 1, 1, 1, 1, 1, 1), - 'coords': ((-1.5025309111564664, -0.534274223668814, -0.8036222996901808), - (-0.7174177387201146, -0.023936112728414158, 0.35370258735369786), - (-1.5230462996626752, -0.05695435961481443, 1.6163349692848272), - (-1.8634470313869078, 1.0277715224421244, 2.324841919574016), - (-0.984024423978003, -0.9539130636653048, -1.6577859414775906), - (-2.550807526086091, -0.2789561000296545, -0.9131030981780086), - (-0.3724512697624012, 0.9914237465990766, 0.12894489304781925), - (0.1738420368001901, -0.6466414881716757, 0.48830614688365104), - (-1.8352343593831375, -1.0368501719961523, 1.9724902744574715), - (-1.57401834878684, 2.026695960278519, 2.0137658090390858), - (-2.446426657980167, 0.9347672870076474, 3.235948559430434))})], - p_species=[ARCSpecies(label='CCC=[CH]', smiles='CCC=[CH]')]) - rxn_7.ts_species = ARCSpecies(label='TS7', is_ts=True, - xyz="""C -1.21222600 -0.64083500 0.00000300 - C -0.63380200 0.77863500 -0.00000300 - C 0.87097000 0.58302100 0.00000400 - C 1.24629100 -0.68545200 -0.00000300 - H -1.72740700 -0.95796100 0.90446200 - H -1.72743700 -0.95796100 -0.90443900 - H -0.95478600 1.35296500 0.87649200 - H -0.95477600 1.35295100 -0.87651200 - H 1.55506600 1.42902600 0.00001400 - H 2.20977700 -1.17852900 -0.00000300 - H -0.02783300 -1.25271100 -0.00001000""") - rxn_7.ts_species.mol_from_xyz() - rxn_7.ts_species.populate_ts_checks() - ts.check_normal_mode_displacement(reaction=rxn_7, job=self.job1) - self.assertTrue(rxn_7.ts_species.ts_checks['NMD']) - - @work_in_progress - def test_check_normal_mode_displacement_wip(self): - """Test the check_normal_mode_displacement() function.""" - self.job1.local_path_to_output_file = os.path.join(ts.ARC_PATH, 'arc', 'testing', 'freq', - 'TS_NH3+H=NH2+H2.out') # NH3 + H <=> NH2 + H2 - self.rxn_3.ts_species.populate_ts_checks() - self.assertFalse(self.rxn_3.ts_species.ts_checks['NMD']) - ts.check_normal_mode_displacement(reaction=self.rxn_3, job=self.job1) - self.assertTrue(self.rxn_3.ts_species.ts_checks['NMD']) - def test_invalidate_rotors_with_both_pivots_in_a_reactive_zone(self): """Test the invalidate_rotors_with_both_pivots_in_a_reactive_zone() function.""" ts_spc_1 = ARCSpecies(label='TS', is_ts=True, xyz=self.ts_xyz_1) diff --git a/arc/testing/composite/C2H5NO2__C2H5ONO.out b/arc/testing/composite/C2H5NO2__C2H5ONO.out new file mode 100644 index 0000000000..34e3d3fe1e --- /dev/null +++ b/arc/testing/composite/C2H5NO2__C2H5ONO.out @@ -0,0 +1,1117 @@ + Entering Gaussian System, Link 0=g16 + Initial command: + /home/gridsan/groups/GRPAPI/Software/g16/l1.exe "/state/partition1/user/alongd/a1960-10999370/Gau-68656.inp" -scrdir="/state/partition1/user/alongd/a1960-10999370/" + Entering Link 1 = /home/gridsan/groups/GRPAPI/Software/g16/l1.exe PID= 68658. + + Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision B.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. + + ****************************************** + Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 + 20-Sep-2021 + ****************************************** + %chk=check.chk + %mem=14336mb + %NProcShared=8 + Will use up to 8 processors via shared memory. + ---------------------------------------------------------------------- + #P opt=(ts, calcfc, noeigentest, maxcycles=100, tight, maxstep=5) gues + s=read cbs-qb3 scf=(tight, direct) integral=(grid=ultrafine, Acc2E=12) + IOp(2/9=2000) scf=xqc + ---------------------------------------------------------------------- + 1/5=1,6=100,7=10,8=5,10=4,11=1,18=20,26=4,38=1/1,3; + 2/9=2000,12=2,17=6,18=5,40=1/2; + 3/5=4,6=6,7=700,11=2,25=1,27=12,30=1,71=2,74=-5,75=-5,116=-2,140=1/1,2,3; + 4/5=1/1; + 5/5=2,8=3,13=1,32=2,38=6,87=12/2,8; + 8/6=4,10=90,11=11,87=12/1; + 11/6=1,8=1,9=11,15=111,16=1,87=12/1,2,10; + 10/6=1,13=1,87=12/2; + 6/7=2,8=2,9=2,10=2,28=1,87=12/1; + 7/10=1,18=20,25=1,87=12/1,2,3,16; + 1/5=1,6=100,7=10,8=5,10=4,11=1,18=20,26=4/3(2); + 2/9=2000/2; + 99//99; + 2/9=2000/2; + 3/5=4,6=6,7=700,11=2,25=1,27=12,30=1,71=1,74=-5,75=-5/1,2,3; + 4/5=5,16=3,69=1/1; + 5/5=2,8=3,13=1,32=2,38=5,87=12/2,8; + 7/87=12/1,2,3,16; + 1/5=1,6=100,7=10,8=5,11=1,18=20,26=4/3(-5); + 2/9=2000/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1,87=12/1; + 99/9=1/99; + Leave Link 1 at Mon Sep 20 08:37:09 2021, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l101.exe) + ---- + TS20 + ---- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + O 1.09552 -0.19509 -1.22839 + N 1.40109 -0.51405 -0.02842 + O 2.49277 -0.92719 0.20142 + C -0.01449 0.84275 0.07631 + C -1.27089 0.06339 0.20469 + H -0.00002 1.60629 -0.70639 + H 0.43113 1.20245 1.00876 + H -1.19043 -0.72096 0.96701 + H -2.06387 0.77021 0.50714 + H -1.55761 -0.38172 -0.75569 + + Add virtual bond connecting atoms C4 and O1 Dist= 3.78D+00. + Add virtual bond connecting atoms C4 and N2 Dist= 3.71D+00. + ITRead= 0 0 0 0 0 0 0 0 0 0 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 16 14 16 12 12 1 1 1 1 1 + AtmWgt= 15.9949146 14.0030740 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 2 0 0 0 1 1 1 1 1 + AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 + NQMom= 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.4037610 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 8.0000000 7.0000000 8.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Mon Sep 20 08:37:09 2021, MaxMem= 1879048192 cpu: 2.5 elap: 0.3 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.2787 calculate D2E/DX2 analytically ! + ! R2 R(1,4) 2.0029 calculate D2E/DX2 analytically ! + ! R3 R(2,3) 1.1897 calculate D2E/DX2 analytically ! + ! R4 R(2,4) 1.9636 calculate D2E/DX2 analytically ! + ! R5 R(4,5) 1.4841 calculate D2E/DX2 analytically ! + ! R6 R(4,6) 1.0935 calculate D2E/DX2 analytically ! + ! R7 R(4,7) 1.0943 calculate D2E/DX2 analytically ! + ! R8 R(5,8) 1.0967 calculate D2E/DX2 analytically ! + ! R9 R(5,9) 1.1045 calculate D2E/DX2 analytically ! + ! R10 R(5,10) 1.0967 calculate D2E/DX2 analytically ! + ! A1 A(1,2,3) 119.1583 calculate D2E/DX2 analytically ! + ! A2 A(3,2,4) 153.0236 calculate D2E/DX2 analytically ! + ! A3 A(1,4,5) 104.6802 calculate D2E/DX2 analytically ! + ! A4 A(1,4,6) 83.5821 calculate D2E/DX2 analytically ! + ! A5 A(1,4,7) 119.9821 calculate D2E/DX2 analytically ! + ! A6 A(2,4,5) 104.6001 calculate D2E/DX2 analytically ! + ! A7 A(2,4,6) 115.7689 calculate D2E/DX2 analytically ! + ! A8 A(2,4,7) 88.7974 calculate D2E/DX2 analytically ! + ! A9 A(5,4,6) 116.0906 calculate D2E/DX2 analytically ! + ! A10 A(5,4,7) 116.3387 calculate D2E/DX2 analytically ! + ! A11 A(6,4,7) 112.0241 calculate D2E/DX2 analytically ! + ! A12 A(4,5,8) 111.9372 calculate D2E/DX2 analytically ! + ! A13 A(4,5,9) 107.1843 calculate D2E/DX2 analytically ! + ! A14 A(4,5,10) 111.0227 calculate D2E/DX2 analytically ! + ! A15 A(8,5,9) 108.6638 calculate D2E/DX2 analytically ! + ! A16 A(8,5,10) 109.7315 calculate D2E/DX2 analytically ! + ! A17 A(9,5,10) 108.1701 calculate D2E/DX2 analytically ! + ! D1 D(3,2,4,5) -143.5608 calculate D2E/DX2 analytically ! + ! D2 D(3,2,4,6) 87.3595 calculate D2E/DX2 analytically ! + ! D3 D(3,2,4,7) -26.6171 calculate D2E/DX2 analytically ! + ! D4 D(1,4,5,8) 86.605 calculate D2E/DX2 analytically ! + ! D5 D(1,4,5,9) -154.3389 calculate D2E/DX2 analytically ! + ! D6 D(1,4,5,10) -36.3995 calculate D2E/DX2 analytically ! + ! D7 D(2,4,5,8) 47.6971 calculate D2E/DX2 analytically ! + ! D8 D(2,4,5,9) 166.7533 calculate D2E/DX2 analytically ! + ! D9 D(2,4,5,10) -75.3073 calculate D2E/DX2 analytically ! + ! D10 D(6,4,5,8) 176.5836 calculate D2E/DX2 analytically ! + ! D11 D(6,4,5,9) -64.3603 calculate D2E/DX2 analytically ! + ! D12 D(6,4,5,10) 53.5791 calculate D2E/DX2 analytically ! + ! D13 D(7,4,5,8) -48.3161 calculate D2E/DX2 analytically ! + ! D14 D(7,4,5,9) 70.7401 calculate D2E/DX2 analytically ! + ! D15 D(7,4,5,10) -171.3205 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=5.00D-02 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 100 maximum allowed number of steps= 100. + Search for a saddle point of order 1. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Sep 20 08:37:09 2021, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 1.095519 -0.195092 -1.228385 + 2 7 0 1.401087 -0.514050 -0.028422 + 3 8 0 2.492772 -0.927193 0.201420 + 4 6 0 -0.014488 0.842746 0.076312 + 5 6 0 -1.270893 0.063393 0.204687 + 6 1 0 -0.000018 1.606290 -0.706393 + 7 1 0 0.431127 1.202452 1.008756 + 8 1 0 -1.190429 -0.720964 0.967005 + 9 1 0 -2.063873 0.770210 0.507136 + 10 1 0 -1.557614 -0.381715 -0.755688 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 O 0.000000 + 2 N 1.278678 0.000000 + 3 O 2.128997 1.189660 0.000000 + 4 C 2.002862 1.963598 3.071594 0.000000 + 5 C 2.778564 2.743585 3.891843 1.484057 0.000000 + 6 H 2.172016 2.630320 3.668332 1.093543 2.196752 + 7 H 2.720174 2.227766 3.072061 1.094264 2.200194 + 8 H 3.212762 2.783818 3.767575 2.149735 1.096731 + 9 H 3.731702 3.733911 4.872130 2.095435 1.104483 + 10 H 2.701367 3.049646 4.197527 2.138403 1.096654 + 6 7 8 9 10 + 6 H 0.000000 + 7 H 1.814031 0.000000 + 8 H 3.103780 2.516091 0.000000 + 9 H 2.535977 2.581372 1.788291 0.000000 + 10 H 2.526005 3.094824 1.793763 1.782682 0.000000 + Stoichiometry C2H5NO2 + Framework group C1[X(C2H5NO2)] + Deg. of freedom 24 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.520045 1.026544 -0.223307 + 2 7 0 0.818877 -0.207900 -0.075436 + 3 8 0 1.964221 -0.523711 -0.014266 + 4 6 0 -0.968581 0.050866 0.695117 + 5 6 0 -1.903603 -0.321292 -0.395596 + 6 1 0 -1.145584 1.019535 1.170709 + 7 1 0 -0.740906 -0.730110 1.427000 + 8 1 0 -1.628826 -1.274421 -0.863423 + 9 1 0 -2.906412 -0.425097 0.055493 + 10 1 0 -1.951439 0.465285 -1.158262 + --------------------------------------------------------------------- + Rotational constants (GHZ): 12.3921012 3.1539830 2.9225242 + Leave Link 202 at Mon Sep 20 08:37:09 2021, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) + Standard basis: 6-311G(2d,d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 125 symmetry adapted cartesian basis functions of A symmetry. + There are 120 symmetry adapted basis functions of A symmetry. + 120 basis functions, 200 primitive gaussians, 125 cartesian basis functions + 20 alpha electrons 20 beta electrons + nuclear repulsion energy 176.7247701482 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Sep 20 08:37:09 2021, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 120 RedAO= T EigKep= 3.01D-03 NBF= 120 + NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 125 125 125 125 125 MxSgAt= 10 MxSgA2= 10. + Leave Link 302 at Mon Sep 20 08:37:09 2021, MaxMem= 1879048192 cpu: 0.9 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Sep 20 08:37:09 2021, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= -0.016816 -0.016158 0.473277 0.880605 Ang=-181.93 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Mon Sep 20 08:37:10 2021, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) + Keep R1 ints in memory in canonical form, NReq=33970429. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 1879048192 LenX= 1852657101 LenY= 1852641035 + Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + + Cycle 1 Pass 1 IDiag 1: + E= -279.804108826980 + DIIS: error= 7.51D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -279.804108826980 IErMin= 1 ErrMin= 7.51D-02 + ErrMax= 7.51D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D+00 BMatP= 1.48D+00 + IDIUse=3 WtCom= 2.49D-01 WtEn= 7.51D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.295 Goal= None Shift= 0.000 + GapD= 0.295 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=2.14D-02 MaxDP=3.56D-01 OVMax= 9.15D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -281.803058046090 Delta-E= -1.998949219110 Rises=F Damp=T + DIIS: error= 4.19D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -281.803058046090 IErMin= 2 ErrMin= 4.19D-02 + ErrMax= 4.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-01 BMatP= 1.48D+00 + IDIUse=3 WtCom= 5.81D-01 WtEn= 4.19D-01 + Coeff-Com: -0.269D+00 0.127D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.156D+00 0.116D+01 + Gap= 0.218 Goal= None Shift= 0.000 + RMSDP=1.38D-02 MaxDP=2.50D-01 DE=-2.00D+00 OVMax= 6.45D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -282.397012362765 Delta-E= -0.593954316675 Rises=F Damp=F + DIIS: error= 1.11D-01 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -282.397012362765 IErMin= 2 ErrMin= 4.19D-02 + ErrMax= 1.11D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D+00 BMatP= 4.38D-01 + IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 + Coeff-En: 0.000D+00 0.357D+00 0.643D+00 + Coeff: 0.000D+00 0.357D+00 0.643D+00 + Gap= 0.010 Goal= None Shift= 0.000 + RMSDP=2.23D-02 MaxDP=6.24D-01 DE=-5.94D-01 OVMax= 6.53D-01 + + Cycle 4 Pass 1 IDiag 1: + E= -279.735693020692 Delta-E= 2.661319342073 Rises=F Damp=F + DIIS: error= 1.59D-01 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 3 EnMin= -282.397012362765 IErMin= 2 ErrMin= 4.19D-02 + ErrMax= 1.59D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D+00 BMatP= 4.38D-01 + IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 + Coeff-En: 0.000D+00 0.000D+00 0.643D+00 0.357D+00 + Coeff: 0.000D+00 0.000D+00 0.643D+00 0.357D+00 + Gap= 0.013 Goal= None Shift= 0.000 + RMSDP=1.72D-02 MaxDP=4.43D-01 DE= 2.66D+00 OVMax= 5.29D-01 + + Cycle 5 Pass 1 IDiag 1: + E= -283.953148196027 Delta-E= -4.217455175334 Rises=F Damp=F + DIIS: error= 4.62D-02 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -283.953148196027 IErMin= 2 ErrMin= 4.19D-02 + ErrMax= 4.62D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-01 BMatP= 4.38D-01 + IDIUse=3 WtCom= 5.38D-01 WtEn= 4.62D-01 + Coeff-Com: -0.281D+00 0.671D+00 0.249D+00-0.361D-02 0.365D+00 + Coeff-En: 0.000D+00 0.000D+00 0.201D+00 0.000D+00 0.799D+00 + Coeff: -0.151D+00 0.361D+00 0.227D+00-0.194D-02 0.565D+00 + Gap= 0.168 Goal= None Shift= 0.000 + RMSDP=5.99D-03 MaxDP=1.06D-01 DE=-4.22D+00 OVMax= 3.33D-01 + + Cycle 6 Pass 1 IDiag 1: + E= -284.075717929753 Delta-E= -0.122569733726 Rises=F Damp=F + DIIS: error= 5.44D-02 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -284.075717929753 IErMin= 2 ErrMin= 4.19D-02 + ErrMax= 5.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-01 BMatP= 4.19D-01 + IDIUse=3 WtCom= 5.38D-01 WtEn= 4.62D-01 + Coeff-Com: 0.732D-02-0.432D-02 0.458D-01-0.373D-01 0.495D+00 0.494D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.418D+00 0.582D+00 + Coeff: 0.394D-02-0.232D-02 0.246D-01-0.201D-01 0.459D+00 0.535D+00 + Gap= 0.144 Goal= None Shift= 0.000 + RMSDP=3.13D-03 MaxDP=7.63D-02 DE=-1.23D-01 OVMax= 2.09D-01 + + Cycle 7 Pass 1 IDiag 1: + E= -284.276078311774 Delta-E= -0.200360382021 Rises=F Damp=F + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral second derivatives. + Leave Link 701 at Mon Sep 20 08:38:28 2021, MaxMem= 1879048192 cpu: 1.6 elap: 0.2 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Sep 20 08:38:28 2021, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Mon Sep 20 08:38:37 2021, MaxMem= 1879048192 cpu: 78.4 elap: 9.8 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) + Dipole =-1.88074021D+00-3.04201001D-01 5.10034704D-01 + Polarizability= 6.72088574D+01-4.09167888D+00 3.59222716D+01 + -4.02900208D+00-8.97815710D-01 3.10990662D+01 + Full mass-weighted force constant matrix: + Low frequencies --- -762.6468 -5.5579 -3.0896 -2.7099 -0.0007 -0.0003 + Low frequencies --- 0.0002 71.6119 130.9818 + ****** 1 imaginary frequencies (negative Signs) ****** + Diagonal vibrational polarizability: + 23.5859890 3.1777087 4.7005080 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A A A + Frequencies -- -762.6468 71.6117 130.9818 + Red. masses -- 5.1697 3.2997 6.4140 + Frc consts -- 1.7716 0.0100 0.0648 + IR Inten -- 7.5414 0.2787 3.1259 + Atom AN X Y Z X Y Z X Y Z + 1 8 0.19 0.11 -0.19 -0.09 -0.12 -0.16 -0.06 -0.15 -0.11 + 2 7 -0.10 0.29 0.09 0.04 -0.06 -0.05 0.11 0.04 0.46 + 3 8 -0.14 -0.10 0.03 0.09 0.11 0.16 0.10 0.01 -0.27 + 4 6 0.04 -0.30 0.08 0.06 -0.13 0.02 -0.18 0.03 0.08 + 5 6 0.00 -0.02 0.00 -0.10 0.19 0.01 0.02 0.09 -0.09 + 6 1 0.51 -0.18 -0.07 0.20 -0.20 0.26 -0.11 0.06 0.02 + 7 1 -0.44 -0.33 0.20 0.05 -0.32 -0.15 -0.38 0.00 0.11 + 8 1 -0.13 -0.04 -0.05 -0.12 0.32 -0.33 0.30 0.24 -0.27 + 9 1 -0.02 0.06 -0.02 -0.03 0.00 0.15 0.03 -0.32 -0.18 + 10 1 0.12 0.04 0.05 -0.25 0.43 0.24 -0.11 0.24 0.05 + 4 5 6 + A A A + Frequencies -- 223.8515 243.6847 414.6772 + Red. masses -- 1.2079 3.4830 4.2522 + Frc consts -- 0.0357 0.1219 0.4308 + IR Inten -- 2.9905 20.0221 31.4274 + Atom AN X Y Z X Y Z X Y Z + 1 8 -0.01 -0.02 0.00 -0.19 -0.05 -0.05 -0.12 -0.01 0.06 + 2 7 0.04 -0.01 0.02 -0.12 -0.03 0.00 -0.02 0.04 0.21 + 3 8 0.06 0.04 -0.02 -0.12 0.01 -0.00 -0.06 -0.02 -0.03 + 4 6 -0.04 -0.05 0.01 0.14 0.00 0.11 0.35 -0.01 -0.28 + 5 6 -0.05 0.02 -0.00 0.30 0.07 -0.04 -0.07 -0.00 -0.00 + 6 1 0.01 -0.04 0.01 0.05 -0.04 0.19 0.19 -0.07 -0.17 + 7 1 -0.05 -0.07 -0.00 0.06 -0.04 0.10 0.12 -0.01 -0.21 + 8 1 -0.43 -0.22 0.29 0.28 0.02 0.07 -0.42 -0.12 -0.02 + 9 1 -0.17 0.62 -0.15 0.18 0.26 -0.33 0.10 0.23 0.47 + 10 1 0.40 -0.17 -0.19 0.66 0.04 -0.08 -0.30 -0.10 -0.09 + 7 8 9 + A A A + Frequencies -- 731.0424 814.3265 860.9371 + Red. masses -- 3.4465 1.1529 1.4112 + Frc consts -- 1.0852 0.4504 0.6163 + IR Inten -- 1.6906 3.6023 0.3846 + Atom AN X Y Z X Y Z X Y Z + 1 8 0.17 -0.18 0.07 0.05 -0.02 -0.01 0.10 -0.01 -0.04 + 2 7 -0.15 -0.11 -0.01 -0.03 -0.02 0.02 -0.05 -0.03 0.06 + 3 8 -0.07 0.24 -0.05 -0.03 0.04 -0.01 -0.06 0.05 -0.01 + 4 6 0.04 -0.01 -0.01 -0.01 0.05 -0.01 0.01 -0.01 -0.00 + 5 6 0.01 0.01 -0.00 -0.00 0.03 -0.01 -0.00 -0.04 0.01 + 6 1 0.43 0.19 -0.47 0.14 -0.12 0.51 -0.57 -0.13 0.17 + 7 1 -0.46 0.20 0.35 -0.03 -0.38 -0.40 0.63 0.05 -0.16 + 8 1 -0.02 0.02 -0.06 0.21 -0.06 0.37 -0.12 0.03 -0.23 + 9 1 0.04 -0.05 0.06 0.02 -0.13 0.03 -0.05 0.15 -0.07 + 10 1 -0.02 0.05 0.03 -0.15 -0.29 -0.29 0.11 0.16 0.18 + 10 11 12 + A A A + Frequencies -- 913.9469 1095.3254 1172.0673 + Red. masses -- 1.3638 2.3952 1.2507 + Frc consts -- 0.6712 1.6931 1.0123 + IR Inten -- 45.5480 21.3327 63.1169 + Atom AN X Y Z X Y Z X Y Z + 1 8 0.01 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.01 0.00 + 2 7 -0.00 -0.01 -0.02 0.01 -0.01 -0.02 -0.01 -0.01 0.02 + 3 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 + 4 6 -0.09 -0.02 -0.02 0.15 0.08 0.21 -0.08 0.00 0.07 + 5 6 0.15 0.03 0.00 -0.08 -0.06 -0.20 0.05 -0.02 -0.08 + 6 1 -0.40 -0.08 0.01 -0.24 -0.01 0.39 0.62 0.15 -0.12 + 7 1 -0.30 -0.08 -0.01 -0.23 0.10 0.38 0.61 0.04 -0.13 + 8 1 -0.26 -0.10 0.03 -0.37 -0.13 -0.27 -0.21 -0.11 -0.05 + 9 1 0.34 0.23 0.62 0.01 0.00 0.05 0.13 0.09 0.20 + 10 1 -0.28 0.02 0.01 -0.36 -0.15 -0.28 -0.21 0.02 -0.04 + 13 14 15 + A A A + Frequencies -- 1210.0821 1237.1986 1392.9576 + Red. masses -- 2.8295 2.1791 1.2346 + Frc consts -- 2.4411 1.9652 1.4114 + IR Inten -- 61.2388 52.0393 12.4171 + Atom AN X Y Z X Y Z X Y Z + 1 8 -0.01 -0.22 0.07 -0.01 -0.14 0.04 0.00 -0.00 0.00 + 2 7 0.01 0.24 -0.07 0.01 0.16 -0.05 -0.00 0.00 -0.00 + 3 8 -0.00 -0.02 0.01 0.00 -0.02 0.01 0.00 -0.00 -0.00 + 4 6 0.01 -0.06 0.02 -0.02 0.14 -0.03 -0.00 0.00 0.00 + 5 6 -0.02 0.11 -0.04 0.03 -0.15 0.03 -0.10 -0.04 -0.09 + 6 1 -0.39 -0.02 -0.20 0.24 0.05 0.37 0.04 -0.02 0.12 + 7 1 0.49 0.24 0.14 -0.25 -0.22 -0.30 0.02 0.08 0.08 + 8 1 0.18 0.02 0.35 -0.17 -0.01 -0.44 0.46 0.04 0.17 + 9 1 0.04 -0.14 0.04 -0.05 0.29 -0.08 0.17 0.14 0.61 + 10 1 -0.21 -0.20 -0.32 0.09 0.24 0.36 0.48 0.21 0.13 + 16 17 18 + A A A + Frequencies -- 1448.6227 1494.2679 1513.7601 + Red. masses -- 1.0393 1.0778 1.1523 + Frc consts -- 1.2850 1.4178 1.5557 + IR Inten -- 9.9833 9.2041 0.7920 + Atom AN X Y Z X Y Z X Y Z + 1 8 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 + 2 7 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 + 3 8 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 + 4 6 0.00 -0.03 0.01 -0.01 -0.02 -0.06 -0.05 -0.03 -0.08 + 5 6 0.00 -0.04 0.01 0.03 -0.01 -0.04 0.01 0.02 0.05 + 6 1 0.01 -0.01 -0.04 0.09 -0.14 0.35 0.20 -0.19 0.50 + 7 1 -0.00 0.04 0.07 0.00 0.30 0.25 0.07 0.44 0.34 + 8 1 0.52 0.16 -0.05 -0.08 -0.25 0.49 -0.04 0.16 -0.37 + 9 1 -0.11 0.66 -0.12 -0.05 -0.03 -0.22 0.04 -0.01 0.09 + 10 1 -0.47 -0.08 -0.03 -0.25 0.39 0.34 0.12 -0.31 -0.25 + 19 20 21 + A A A + Frequencies -- 1596.3885 2989.7127 3100.9720 + Red. masses -- 13.5669 1.0565 1.0738 + Frc consts -- 20.3707 5.5638 6.0836 + IR Inten -- 303.7126 3.1180 3.5960 + Atom AN X Y Z X Y Z X Y Z + 1 8 -0.00 -0.05 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 + 2 7 0.72 -0.06 -0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 3 8 -0.61 0.13 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 + 4 6 -0.03 -0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 + 5 6 0.00 -0.00 -0.00 -0.06 -0.01 0.01 0.03 -0.02 -0.07 + 6 1 0.19 -0.02 0.01 -0.00 0.01 0.00 0.01 -0.05 -0.02 + 7 1 -0.11 0.07 0.14 0.00 -0.01 0.01 -0.01 0.03 -0.03 + 8 1 0.07 0.01 0.01 -0.08 0.19 0.08 -0.20 0.65 0.25 + 9 1 0.00 0.09 0.04 0.88 0.09 -0.34 -0.25 -0.03 0.09 + 10 1 -0.05 -0.01 0.00 -0.01 -0.14 0.15 0.02 -0.43 0.46 + 22 23 24 + A A A + Frequencies -- 3148.5617 3153.1049 3241.7844 + Red. masses -- 1.1044 1.0557 1.1172 + Frc consts -- 6.4505 6.1841 6.9178 + IR Inten -- 3.0773 8.0764 2.3886 + Atom AN X Y Z X Y Z X Y Z + 1 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 + 2 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 + 3 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 4 6 -0.00 0.01 -0.01 -0.01 -0.01 -0.06 0.02 -0.10 0.02 + 5 6 0.02 -0.09 0.03 0.00 0.01 -0.01 0.00 -0.01 0.00 + 6 1 0.00 0.02 0.00 -0.08 0.64 0.20 -0.08 0.69 0.24 + 7 1 0.04 -0.12 0.12 0.17 -0.49 0.50 -0.16 0.44 -0.47 + 8 1 -0.19 0.58 0.24 0.01 -0.04 -0.01 -0.02 0.07 0.03 + 9 1 0.01 -0.02 0.00 -0.03 -0.00 0.01 -0.00 -0.00 0.00 + 10 1 -0.01 0.49 -0.54 0.00 -0.09 0.11 -0.00 0.05 -0.06 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 8 and mass 15.99491 + Atom 2 has atomic number 7 and mass 14.00307 + Atom 3 has atomic number 8 and mass 15.99491 + Atom 4 has atomic number 6 and mass 12.00000 + Atom 5 has atomic number 6 and mass 12.00000 + Atom 6 has atomic number 1 and mass 1.00783 + Atom 7 has atomic number 1 and mass 1.00783 + Atom 8 has atomic number 1 and mass 1.00783 + Atom 9 has atomic number 1 and mass 1.00783 + Atom 10 has atomic number 1 and mass 1.00783 + Molecular mass: 75.03203 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 148.87898 601.11813 645.46948 + X 0.99985 0.01491 0.00896 + Y -0.01550 0.99745 0.06968 + Z -0.00790 -0.06981 0.99753 + This molecule is an asymmetric top. + Rotational symmetry number 1. + Rotational temperatures (Kelvin) 0.58177 0.14409 0.13419 + Rotational constants (GHZ): 12.12220 3.00231 2.79601 + 1 imaginary frequencies ignored. + Zero-point vibrational energy 192598.0 (Joules/Mol) + 46.03202 (Kcal/Mol) + Warning -- explicit consideration of 5 degrees of freedom as + vibrations may cause significant error + Vibrational temperatures: 103.03 188.45 322.07 350.61 596.63 + (Kelvin) 1051.81 1171.63 1238.70 1314.97 1575.93 + 1686.34 1741.04 1780.05 2004.16 2084.24 + 2149.92 2177.96 2296.85 4301.53 4461.61 + 4530.08 4536.61 4664.20 + + Zero-point correction= 0.073357 (Hartree/Particle) + Thermal correction to Energy= 0.079362 + Thermal correction to Enthalpy= 0.080306 + Thermal correction to Gibbs Free Energy= 0.043679 + Sum of electronic and zero-point Energies= -284.234524 + Sum of electronic and thermal Energies= -284.228519 + Sum of electronic and thermal Enthalpies= -284.227575 + Sum of electronic and thermal Free Energies= -284.264202 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 49.800 18.591 77.088 + Electronic 0.000 0.000 0.000 + Translational 0.889 2.981 38.862 + Rotational 0.889 2.981 25.560 + Vibrational 48.023 12.629 12.666 + Vibration 1 0.598 1.968 4.109 + Vibration 2 0.612 1.922 2.932 + Vibration 3 0.649 1.805 1.928 + Vibration 4 0.659 1.773 1.776 + Vibration 5 0.778 1.438 0.910 + Q Log10(Q) Ln(Q) + Total Bot 0.810836D-20 -20.091067 -46.261391 + Total V=0 0.447342D+14 13.650639 31.431759 + Vib (Bot) 0.368918D-32 -32.433071 -74.679905 + Vib (Bot) 1 0.287938D+01 0.459298 1.057574 + Vib (Bot) 2 0.155605D+01 0.192025 0.442154 + Vib (Bot) 3 0.882200D+00 -0.054433 -0.125337 + Vib (Bot) 4 0.803289D+00 -0.095128 -0.219041 + Vib (Bot) 5 0.425152D+00 -0.371456 -0.855309 + Vib (V=0) 0.203533D+02 1.308635 3.013244 + Vib (V=0) 1 0.342247D+01 0.534339 1.230361 + Vib (V=0) 2 0.213441D+01 0.329279 0.758192 + Vib (V=0) 3 0.151404D+01 0.180137 0.414781 + Vib (V=0) 4 0.144619D+01 0.160225 0.368932 + Vib (V=0) 5 0.115632D+01 0.063078 0.145241 + Electronic 0.100000D+01 0.000000 0.000000 + Translational 0.255461D+08 7.407324 17.055994 + Rotational 0.860360D+05 4.934680 11.362521 + + TS20 + IR Spectrum + + 3 33 3 2 1 11 1 1 11 1 1 + 2 11 1 9 5 54 4 3 22 1 0 9 8 8 7 4 22 1 + 4 54 0 9 9 19 4 9 31 7 9 1 6 1 3 1 42 3 7 + 2 39 1 0 6 44 9 3 70 2 5 4 1 4 1 5 44 1 2 + + X XX X X X XX X X XX X X X X X X X XX X X + X XX X X X + X XX X X + X X X + X + X + X + X + X + X + X + X + X + X + X + X + X + X + X + X + + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 8 0.000000463 0.000000150 0.000001256 + 2 7 0.000000248 0.000000196 -0.000000489 + 3 8 -0.000000206 0.000000928 0.000000699 + 4 6 -0.000000007 0.000000364 0.000000369 + 5 6 0.000000104 -0.000000500 -0.000000509 + 6 1 -0.000000095 -0.000000158 -0.000000253 + 7 1 -0.000000581 0.000000114 -0.000000010 + 8 1 -0.000000022 -0.000000245 -0.000000241 + 9 1 -0.000000244 -0.000000436 -0.000000443 + 10 1 0.000000340 -0.000000415 -0.000000379 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000001256 RMS 0.000000439 + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.879435D-01 + 2 -0.353816D-01 0.101168D-01 + 3 0.759186D-01 -0.752158D-01 0.427131D+00 + 4 -0.489223D-01 0.418966D-02 -0.550372D-02 0.623480D+00 + 5 -0.346872D-02 0.290929D-01 0.369741D-01 -0.278842D+00 0.136891D+00 + 6 0.594601D-01 -0.439221D-01 -0.416296D+00 -0.420347D-01 0.515608D-01 + 7 -0.235873D-01 0.166963D-01 -0.830225D-01 -0.551797D+00 0.273294D+00 + 8 0.264323D-01 -0.175154D-01 0.448651D-01 0.265401D+00 -0.139384D+00 + 9 -0.104504D+00 0.684758D-01 0.466575D-02 0.226002D-04 -0.111657D-01 + 10 -0.430264D-02 0.776815D-02 0.233116D-02 -0.162007D-01 -0.101837D-01 + 11 0.112572D-02 -0.157085D-01 0.258697D-02 -0.209363D-02 -0.194092D-01 + 12 -0.417640D-01 0.615255D-01 -0.176943D-01 0.453068D-01 -0.764877D-01 + 13 -0.828980D-02 0.331933D-03 0.378107D-02 -0.943612D-02 -0.246477D-03 + 14 0.454781D-02 0.139467D-02 -0.343632D-02 0.624679D-02 0.166523D-02 + 15 0.269031D-02 -0.203094D-02 -0.264163D-02 0.452743D-02 0.205904D-02 + 16 -0.118920D-01 0.192556D-01 0.257177D-02 0.850918D-02 -0.742673D-02 + 17 0.117692D-01 -0.162609D-01 -0.434459D-02 -0.473737D-02 0.783222D-02 + 18 0.717343D-02 -0.132690D-01 0.171407D-02 -0.349821D-02 0.273742D-02 + 19 0.676707D-02 -0.110939D-01 0.273177D-02 -0.601706D-02 0.275619D-01 + 20 -0.459672D-02 0.837719D-02 -0.194929D-02 0.840556D-02 -0.198018D-01 + 21 -0.246064D-02 0.306846D-02 0.741966D-03 0.499247D-02 -0.449864D-02 + 22 0.106667D-02 -0.100811D-02 -0.118796D-02 0.250002D-03 0.110813D-02 + 23 -0.507518D-03 0.861635D-03 -0.821380D-03 0.158595D-02 0.828301D-03 + 24 -0.294687D-03 0.625279D-03 0.489648D-03 -0.348675D-03 -0.140243D-02 + 25 0.348263D-03 -0.106043D-02 0.766679D-03 -0.405910D-03 -0.216833D-02 + 26 -0.981893D-03 0.167293D-03 0.980657D-03 -0.386585D-03 0.992238D-03 + 27 0.212444D-02 0.470279D-03 0.123582D-02 -0.244475D-02 -0.150982D-03 + 28 0.868563D-03 0.302411D-03 0.161316D-02 0.539451D-03 0.371495D-03 + 29 0.106142D-02 -0.525689D-03 0.360462D-03 0.230470D-03 0.129225D-02 + 30 0.165634D-02 0.272565D-03 0.653998D-03 -0.101928D-02 0.374024D-03 + 6 7 8 9 10 + 6 0.370361D+00 + 7 -0.450984D-01 0.576209D+00 + 8 0.233749D-01 -0.291966D+00 0.153053D+00 + 9 -0.687357D-01 0.118791D+00 -0.695455D-01 0.102433D+00 + 10 0.250270D-01 0.163654D-01 -0.472941D-02 -0.144284D-01 0.345327D+00 + 11 -0.301528D-01 -0.404280D-02 0.769266D-02 0.142366D-01 0.178959D+00 + 12 0.117454D+00 0.421754D-02 0.394092D-02 -0.408870D-01 0.945905D-01 + 13 0.171026D-02 -0.643451D-02 0.390109D-02 -0.285527D-03 -0.165621D+00 + 14 0.120369D-03 0.432192D-02 -0.236268D-02 0.197349D-03 -0.935945D-01 + 15 0.142418D-02 0.200170D-02 -0.168791D-02 -0.398128D-03 -0.845663D-03 + 16 0.163380D-01 -0.177421D-02 0.465003D-03 -0.634543D-02 -0.472984D-01 + 17 -0.114578D-01 0.324937D-03 -0.110004D-02 0.425849D-02 -0.188528D-01 + 18 -0.776367D-02 0.153355D-02 -0.472631D-03 0.350925D-02 0.489271D-03 + 19 -0.125786D-01 -0.744082D-02 0.169279D-03 0.677443D-02 -0.933278D-01 + 20 0.912924D-02 0.482641D-02 -0.132139D-02 -0.552898D-02 -0.541858D-01 + 21 0.818163D-02 0.122625D-02 -0.984624D-03 -0.254275D-02 -0.112911D+00 + 22 -0.533267D-03 -0.653637D-03 -0.135654D-04 0.253500D-04 0.174908D-02 + 23 0.193512D-02 -0.728846D-03 -0.403724D-04 -0.867335D-03 0.354573D-02 + 24 0.908954D-04 -0.145670D-03 0.477193D-03 0.160183D-03 0.279274D-02 + 25 -0.119669D-02 -0.175238D-02 0.124972D-02 0.113905D-05 -0.244092D-01 + 26 0.300005D-03 -0.207893D-02 0.898806D-03 -0.483158D-03 -0.624027D-02 + 27 -0.296207D-02 0.100587D-03 0.240405D-03 0.127247D-02 0.298527D-02 + Cycle 13 Pass 1 IDiag 1: + E= -282.684490324272 Delta-E= -0.000000000058 Rises=F Damp=F + DIIS: error= 6.90D-08 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -282.684490324272 IErMin=13 ErrMin= 6.90D-08 + ErrMax= 6.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-12 BMatP= 6.93D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.133D-07 0.444D-05-0.709D-04-0.235D-03 0.280D-03 0.520D-02 + Coeff-Com: -0.259D-02-0.225D-01 0.483D-02 0.113D+00-0.143D+00-0.369D+00 + Coeff-Com: 0.141D+01 + Coeff: -0.133D-07 0.444D-05-0.709D-04-0.235D-03 0.280D-03 0.520D-02 + Coeff: -0.259D-02-0.225D-01 0.483D-02 0.113D+00-0.143D+00-0.369D+00 + Coeff: 0.141D+01 + Gap= 0.400 Goal= None Shift= 0.000 + RMSDP=2.26D-08 MaxDP=6.08D-07 DE=-5.82D-11 OVMax= 3.37D-06 + + Cycle 14 Pass 1 IDiag 1: + E= -282.684490324282 Delta-E= -0.000000000010 Rises=F Damp=F + DIIS: error= 3.16D-08 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -282.684490324282 IErMin=14 ErrMin= 3.16D-08 + ErrMax= 3.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-13 BMatP= 1.29D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.807D-06 0.175D-04 0.417D-05-0.163D-03-0.325D-03 0.102D-02 + Coeff-Com: 0.187D-02-0.492D-03-0.162D-01-0.472D-02 0.129D+00-0.128D+00 + Coeff-Com: -0.557D+00 0.157D+01 + Coeff: -0.807D-06 0.175D-04 0.417D-05-0.163D-03-0.325D-03 0.102D-02 + Coeff: 0.187D-02-0.492D-03-0.162D-01-0.472D-02 0.129D+00-0.128D+00 + Coeff: -0.557D+00 0.157D+01 + Gap= 0.400 Goal= None Shift= 0.000 + RMSDP=9.27D-09 MaxDP=1.77D-07 DE=-1.01D-11 OVMax= 1.36D-06 + + SCF Done: E(RHF) = -282.684490324 A.U. after 14 cycles + NFock= 14 Conv=0.93D-08 -V/T= 2.0014 + KE= 2.822961292118D+02 PE=-1.013783660461D+03 EE= 2.747255096895D+02 + Leave Link 502 at Mon Sep 20 08:39:55 2021, MaxMem= 1879048192 cpu: 21.2 elap: 7.4 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Mon Sep 20 08:39:55 2021, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l801.exe) + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.41D-04 + Largest core mixing into a valence orbital is 4.62D-05 + Range of M.O.s used for correlation: 6 220 + NBasis= 220 NAE= 20 NBE= 20 NFC= 5 NFV= 0 + NROrb= 215 NOA= 15 NOB= 15 NVA= 200 NVB= 200 + + **** Warning!!: The largest alpha MO coefficient is 0.42587085D+02 + + Leave Link 801 at Mon Sep 20 08:39:55 2021, MaxMem= 1879048192 cpu: 0.5 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l906.exe) + FulOut=F Deriv=F AODrv=F NAtomX= 10 + MMem= 0 MDisk= 15 MDiskD= 15 + W3Min= 735000 MinDsk= 1160335 NBas6D= 245 + NBas2D= 30660 NTT= 30135 LW2= 2000000 + MDV= 1878809037 MDiskM= 38302 NBas2p= 30140 + Disk-based method using OVN memory for 15 occupieds at a time. + Permanent disk used for amplitudes and integrals= 22179000 words. + Estimated scratch disk usage= 301281568 words. + IMap= 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 + Actual scratch disk usage= 226813728 words. + JobTyp=1 Pass 1: I= 1 to 15 NPSUse= 8 ParTrn=T ParDer=T DoDerP=F. + (rs|ai) integrals will be sorted in core. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.4022075036D-01 E2= -0.1294956729D+00 + alpha-beta T2 = 0.2242759921D+00 E2= -0.7687170500D+00 + beta-beta T2 = 0.4022075036D-01 E2= -0.1294956729D+00 + The integrals were generated 1 times. + ANorm= 0.1142242309D+01 + E2 = -0.1027708396D+01 EUMP2 = -0.28371219872020D+03 + Leave Link 906 at Mon Sep 20 08:40:04 2021, MaxMem= 1879048192 cpu: 59.0 elap: 7.7 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l904.exe) + + Complete Basis Set (CBS) Extrapolation: + M. R. Nyden and G. A. Petersson, JCP 75, 1843 (1981) + G. A. Petersson and M. A. Al-Laham, JCP 94, 6081 (1991) + G. A. Petersson, T. Tensfeldt, and J. A. Montgomery, JCP 94, 6091 (1991) + J. A. Montgomery, J. W. Ochterski, and G. A. Petersson, JCP 101, 5900 (1994) + + + Available Memory in CBS = 1879048192 + Minimum Number of PNO for Extrapolation = 10 + Absolute Overlaps: IRadAn = 5 + LocTrn: ILocal=3 LocCor=F DoCore=F. + GSVD: LWork= -1140 too small for GESVD, short by 4950 words or 4950 for optimal perf. + LocMO: Using population method + Initial Trace= 0.15000000D+02 Initial TraceA= 0.42885161D+01 + RMSG= 0.32200163D-08 + There are a total of 229578 grid points. + ElSum from orbitals= 19.9999993311 + E2(CBS)= -1.127609 CBS-Int= 0.032180 OIii= 8.143475 + Leave Link 904 at Mon Sep 20 08:40:14 2021, MaxMem= 1879048192 cpu: 53.7 elap: 8.3 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -20.56998 -20.55311 -15.73453 -11.39741 -11.27828 + Alpha occ. eigenvalues -- -1.53247 -1.32833 -1.10470 -0.91020 -0.85405 + Alpha occ. eigenvalues -- -0.70898 -0.69260 -0.66477 -0.64432 -0.61412 + Alpha occ. eigenvalues -- -0.60785 -0.57544 -0.44592 -0.42048 -0.38071 + Alpha virt. eigenvalues -- 0.01971 0.03907 0.05183 0.05553 0.06786 + Alpha virt. eigenvalues -- 0.08318 0.11896 0.12865 0.13574 0.14103 + Alpha virt. eigenvalues -- 0.14983 0.16269 0.17372 0.18311 0.18885 + Alpha virt. eigenvalues -- 0.20049 0.21835 0.25059 0.25898 0.27615 + Alpha virt. eigenvalues -- 0.29993 0.30714 0.33367 0.34312 0.34452 + Alpha virt. eigenvalues -- 0.36406 0.37138 0.39269 0.40067 0.41469 + Alpha virt. eigenvalues -- 0.43315 0.49556 0.51761 0.52853 0.54169 + Alpha virt. eigenvalues -- 0.54756 0.57844 0.62682 0.63691 0.66380 + Alpha virt. eigenvalues -- 0.67199 0.70014 0.72597 0.72734 0.73764 + Alpha virt. eigenvalues -- 0.76999 0.81347 0.82976 0.88510 0.90850 + Alpha virt. eigenvalues -- 0.93620 0.97728 1.01600 1.06373 1.07266 + Alpha virt. eigenvalues -- 1.11318 1.14314 1.18559 1.20284 1.22241 + Alpha virt. eigenvalues -- 1.23567 1.25359 1.26689 1.29761 1.31089 + Alpha virt. eigenvalues -- 1.33112 1.34169 1.35391 1.37354 1.38113 + Alpha virt. eigenvalues -- 1.40160 1.41676 1.46281 1.48178 1.51074 + Alpha virt. eigenvalues -- 1.52636 1.53853 1.56580 1.60990 1.62272 + Alpha virt. eigenvalues -- 1.64240 1.65606 1.70006 1.75133 1.77529 + Alpha virt. eigenvalues -- 1.81799 1.83022 1.87456 1.91075 1.94714 + Alpha virt. eigenvalues -- 1.96383 2.10630 2.15629 2.23258 2.36727 + Alpha virt. eigenvalues -- 2.36949 2.45972 2.66609 2.69894 2.72864 + Alpha virt. eigenvalues -- 2.77347 2.80507 2.84573 2.90941 2.98364 + Alpha virt. eigenvalues -- 3.06495 3.07807 3.11560 3.19501 3.27331 + Alpha virt. eigenvalues -- 3.29479 3.33474 3.39730 3.41125 3.43170 + Alpha virt. eigenvalues -- 3.46758 3.51272 3.55679 3.64708 3.69743 + Alpha virt. eigenvalues -- 3.71572 3.73529 3.78215 3.84017 3.88176 + Alpha virt. eigenvalues -- 3.89352 3.97126 3.98668 4.09696 4.11318 + Alpha virt. eigenvalues -- 4.15396 4.16424 4.18757 4.21547 4.24112 + Alpha virt. eigenvalues -- 4.30453 4.37315 4.37551 4.38628 4.39865 + Alpha virt. eigenvalues -- 4.47610 4.48973 4.52142 4.53693 4.55891 + Alpha virt. eigenvalues -- 4.60853 4.66598 4.75872 4.80732 4.85620 + Alpha virt. eigenvalues -- 4.87925 4.89873 4.97374 5.07024 5.11600 + Alpha virt. eigenvalues -- 5.13495 5.19369 5.23475 5.28257 5.30661 + Alpha virt. eigenvalues -- 5.49243 5.50455 5.54929 5.57427 5.58031 + Alpha virt. eigenvalues -- 5.62110 5.63063 5.65733 5.72107 5.76297 + Alpha virt. eigenvalues -- 5.79708 5.90378 5.95807 6.02745 6.03345 + Alpha virt. eigenvalues -- 6.04300 6.08830 6.17293 6.38315 6.59450 + Alpha virt. eigenvalues -- 6.72300 7.07120 7.32838 7.32877 7.34809 + Alpha virt. eigenvalues -- 7.43690 7.53784 7.62105 7.70044 7.74172 + Alpha virt. eigenvalues -- 7.75877 7.97165 8.06984 8.32458 8.54386 + Alpha virt. eigenvalues -- 25.18745 25.51076 37.37880 51.77982 51.89272 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 O 8.377181 -0.122748 -0.061240 0.231062 -0.039082 -0.106562 + 2 N -0.122748 6.949969 0.294832 -0.053595 -0.080438 0.090694 + 3 O -0.061240 0.294832 8.000907 -0.006690 0.006241 -0.006019 + 4 C 0.231062 -0.053595 -0.006690 5.047610 -0.033468 0.368536 + 5 C -0.039082 -0.080438 0.006241 -0.033468 5.104117 -0.007070 + 6 H -0.106562 0.090694 -0.006019 0.368536 -0.007070 0.528053 + 7 H 0.024513 -0.091748 0.012080 0.405616 0.003398 -0.030885 + 8 H -0.012947 0.014094 -0.003425 -0.018732 0.414885 0.003987 + 9 H 0.008464 0.003238 0.000385 0.025781 0.343472 -0.009903 + 10 H -0.001337 -0.007299 0.000640 -0.032416 0.437466 -0.000064 + 7 8 9 10 + 1 O 0.024513 -0.012947 0.008464 -0.001337 + 2 N -0.091748 0.014094 0.003238 -0.007299 + 3 O 0.012080 -0.003425 0.000385 0.000640 + 4 C 0.405616 -0.018732 0.025781 -0.032416 + 5 C 0.003398 0.414885 0.343472 0.437466 + 6 H -0.030885 0.003987 -0.009903 -0.000064 + 7 H 0.534031 -0.008014 0.001864 -0.000294 + 8 H -0.008014 0.552589 -0.029433 -0.021335 + 9 H 0.001864 -0.029433 0.618249 -0.028293 + 10 H -0.000294 -0.021335 -0.028293 0.530879 + Mulliken charges: + 1 + 1 O -0.297302 + 2 N 0.003003 + 3 O -0.237709 + 4 C 0.066297 + 5 C -0.149520 + 6 H 0.169232 + 7 H 0.149439 + 8 H 0.108330 + 9 H 0.066176 + 10 H 0.122054 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 O -0.297302 + 2 N 0.003003 + 3 O -0.237709 + 4 C 0.384969 + 5 C 0.147039 + Electronic spatial extent (au): = 464.5432 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -7.0224 Y= -1.1291 Z= 1.9906 Tot= 7.3858 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -31.2231 YY= -32.1815 ZZ= -26.9887 + XY= 0.3430 XZ= -0.7551 YZ= 1.2576 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -1.0920 YY= -2.0504 ZZ= 3.1424 + XY= 0.3430 XZ= -0.7551 YZ= 1.2576 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -19.8163 YYY= -1.0977 ZZZ= 2.3782 XYY= -3.8000 + XXY= 2.3539 XXZ= 1.1372 XZZ= -1.0397 YZZ= -0.4141 + YYZ= 1.4382 XYZ= 0.2386 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -415.6836 YYYY= -94.0934 ZZZZ= -66.5649 XXXY= 6.3673 + XXXZ= -1.9895 YYYX= -3.9087 YYYZ= 2.8107 ZZZX= -1.7915 + ZZZY= -1.6967 XXYY= -87.9780 XXZZ= -76.9187 YYZZ= -24.8569 + XXYZ= 1.2016 YYXZ= -0.4594 ZZXY= -1.8044 + N-N= 1.740775312356D+02 E-N=-1.013783660376D+03 KE= 2.822961292118D+02 + Leave Link 601 at Mon Sep 20 08:40:14 2021, MaxMem= 1879048192 cpu: 0.3 elap: 0.1 + (Enter /home/gridsan/groups/GRPAPI/Software/g16/l9999.exe) + + Test job not archived. + 1\1\GINC-D-9-10-2\SP\RMP2-FC\CBSB3\C2H5N1O2\ALONGD\20-Sep-2021\0\\#P G + eom=AllCheck Guess=TCheck SCRF=Check Test MP2/CBSB3 CBSExtrap=(NMin=10 + ,MinPop)\\TS20\\0,1\O,0,1.1388240131,-0.2067312772,-1.2365946222\N,0,1 + .4592824458,-0.4940284394,-0.0186760428\O,0,2.5145936826,-1.027296993, + 0.1807208734\C,0,-0.0590058102,0.8950684711,0.0912499449\C,0,-1.282500 + 8528,0.0691705243,0.2081665502\H,0,-0.0160682992,1.6110938181,-0.71872 + 4787\H,0,0.4003994646,1.2407854835,1.0084961389\H,0,-1.1786533748,-0.7 + 119822966,0.9602704257\H,0,-2.0968534958,0.7412466829,0.5205958889\H,0 + ,-1.5568277733,-0.3712489738,-0.7490763701\\Version=ES64L-G16RevB.01\S + tate=1-A\HF=-282.6844903\MP2=-283.7121987\E2(CBS)=-1.1276094\CBS-Int=- + 1.0954291\OIii=8.1434748\RMSD=9.270e-09\PG=C01 [X(C2H5N1O2)]\\@ + + + GARLIC THEN HAVE POWER TO SAVE FROM DEATH + BEAR WITH IT THOUGH IT MAKETH UNSAVORY BREATH, + AND SCORN NOT GARLIC LIKE SOME THAT THINK + IT ONLY MAKETH MEN WINK AND DRINK AND STINK. + -- SIR JOHN HARRINGTON, + "THE ENGLISHMAN'S DOCTOR", 1609 + Diagonal vibrational polarizability: + 0.0000000 0.0000000 0.0000000 + 1 imaginary frequencies ignored. + + Complete Basis Set (CBS) Extrapolation: + M. R. Nyden and G. A. Petersson, JCP 75, 1843 (1981) + G. A. Petersson and M. A. Al-Laham, JCP 94, 6081 (1991) + G. A. Petersson, T. Tensfeldt, and J. A. Montgomery, JCP 94, 6091 (1991) + J. A. Montgomery, J. W. Ochterski, and G. A. Petersson, JCP 101, 5900 (1994) + + Temperature= 298.150000 Pressure= 1.000000 + E(ZPE)= 0.072623 E(Thermal)= 0.078657 + E(SCF)= -282.684490 DE(MP2)= -1.027708 + DE(CBS)= -0.099901 DE(MP34)= -0.030782 + DE(CCSD)= -0.034546 DE(Int)= 0.032180 + DE(Empirical)= -0.047151 + CBS-QB3 (0 K)= -283.819775 CBS-QB3 Energy= -283.813741 + CBS-QB3 Enthalpy= -283.812797 CBS-QB3 Free Energy= -283.849484 + + Test job not archived. + 1\1\GINC-D-9-10-2\Mixed\CBS-QB3\CBS-QB3\C2H5N1O2\ALONGD\20-Sep-2021\0\ + \#P opt=(ts, calcfc, noeigentest, maxcycles=100, tight, maxstep=5) gue + ss=read cbs-qb3 scf=(tight, direct) integral=(grid=ultrafine, Acc2E=12 + ) IOp(2/9=2000) scf=xqc\\TS20\\0,1\O,0,1.1388240131,-0.2067312772,-1.2 + 365946222\N,0,1.4592824458,-0.4940284394,-0.0186760428\O,0,2.514593682 + 6,-1.027296993,0.1807208734\C,0,-0.0590058102,0.8950684711,0.091249944 + 9\C,0,-1.2825008528,0.0691705243,0.2081665502\H,0,-0.0160682992,1.6110 + 938181,-0.718724787\H,0,0.4003994646,1.2407854835,1.0084961389\H,0,-1. 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,0.00000058,-0.00000011,0.00000001,0.00000002,0.00000024,0.00000024,0. + 00000024,0.00000044,0.00000044,-0.00000034,0.00000041,0.00000038\\\@ + Job cpu time: 0 days 0 hours 2 minutes 20.4 seconds. + Elapsed time: 0 days 0 hours 0 minutes 25.3 seconds. + File lengths (MBytes): RWF= 1912 Int= 0 D2E= 0 Chk= 5 Scr= 1 + Normal termination of Gaussian 16 at Mon Sep 20 08:40:14 2021. diff --git a/arc/testing/composite/TS_C3_intraH_1.out b/arc/testing/composite/TS_C3_intraH_1.out deleted file mode 100644 index 00eb066354..0000000000 --- a/arc/testing/composite/TS_C3_intraH_1.out +++ /dev/null @@ -1,11652 +0,0 @@ - Entering Gaussian System, Link 0=/Local/ce_dana/g09/g09 - Initial command: - /Local/ce_dana/g09/l1.exe "/storage/ce_dana/alongd/scratch/g09/Gau-42084.inp" -scrdir="/storage/ce_dana/alongd/scratch/g09/" - Entering Link 1 = /Local/ce_dana/g09/l1.exe PID= 42085. - - Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, - Gaussian, Inc. All Rights Reserved. - - This is part of the Gaussian(R) 09 program. It is based on - the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), - the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), - the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), - the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), - the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), - the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), - the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon - University), and the Gaussian 82(TM) system (copyright 1983, - Carnegie Mellon University). Gaussian is a federally registered - trademark of Gaussian, Inc. - - This software contains proprietary and confidential information, - including trade secrets, belonging to Gaussian, Inc. - - This software is provided under written license and may be - used, copied, transmitted, or stored only in accord with that - written license. - - The following legend is applicable only to US Government - contracts under FAR: - - RESTRICTED RIGHTS LEGEND - - Use, reproduction and disclosure by the US Government is - subject to restrictions as set forth in subparagraphs (a) - and (c) of the Commercial Computer Software - Restricted - Rights clause in FAR 52.227-19. - - Gaussian, Inc. - 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 - - - --------------------------------------------------------------- - Warning -- This program may not be used in any manner that - competes with the business of Gaussian, Inc. or will provide - assistance to any competitor of Gaussian, Inc. The licensee - of this program is prohibited from giving any competitor of - Gaussian, Inc. access to this program. By using this program, - the user acknowledges that Gaussian, Inc. is engaged in the - business of creating and licensing software in the field of - computational chemistry and represents and warrants to the - licensee that it is not a competitor of Gaussian, Inc. and that - it will not use this program in any manner prohibited above. - --------------------------------------------------------------- - - - Cite this work as: - Gaussian 09, Revision D.01, - M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, - M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, - G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, - A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, - M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, - Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., - J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, - K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, - K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, - M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, - V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, - O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, - R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, - P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, - O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, - and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. - - ****************************************** - Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 - 26-Jun-2021 - ****************************************** - %chk=check.chk - %mem=25600mb - %NProcShared=10 - Will use up to 10 processors via shared memory. - ---------------------------------------------------------------------- - #P opt=(ts, calcfc, noeigentest, maxcycles=100, tight, maxstep=5) gues - s=mix cbs-qb3 scf=(tight, direct) integral=(grid=ultrafine, Acc2E=12) - IOp(2/9=2000) scf=xqc - ---------------------------------------------------------------------- - 1/5=1,6=100,7=10,8=5,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; - 2/9=2000,12=2,17=6,18=5,40=1/2; - 3/5=4,6=6,7=700,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; - 4/13=-1/1; - 5/5=2,8=3,13=1,32=2,38=5,87=12/2,8; - 8/6=4,10=90,11=11,87=12/1; - 11/6=1,8=1,9=11,15=111,16=1,87=12/1,2,10; - 10/6=1,13=1,87=12/2; - 6/7=2,8=2,9=2,10=2,28=1/1; - 7/10=1,18=20,25=1,87=12/1,2,3,16; - 1/5=1,6=100,7=10,8=5,10=4,11=1,14=-1,18=20,26=4/3(2); - 2/9=2000/2; - 99//99; - 2/9=2000/2; - 3/5=4,6=6,7=700,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; - 4/5=5,16=3,69=1/1; - 5/5=2,8=3,13=1,32=2,38=5,87=12/2,8; - 7/87=12/1,2,3,16; - 1/5=1,6=100,7=10,8=5,11=1,14=-1,18=20,26=4/3(-5); - 2/9=2000/2; - 6/7=2,8=2,9=2,10=2,19=2,28=1/1; - 99/9=1/99; - Leave Link 1 at Sat Jun 26 10:35:35 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l101.exe) - --- - TS0 - --- - Symbolic Z-matrix: - Charge = 0 Multiplicity = 2 - C 1.32411 0.17162 0.36758 - C -0.06022 -0.32411 0.6048 - C -1.28916 0.49109 0.39611 - H 1.32969 1.21524 0.01751 - H 1.94433 0.12497 1.28259 - H 1.85843 -0.43493 -0.38785 - H -0.18234 -1.35448 0.95638 - H -1.96998 0.03309 -0.34605 - H -1.88253 0.59279 1.32438 - H -1.05073 1.50625 0.0435 - - NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 12 12 12 1 1 1 1 1 1 1 - AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 0 1 1 1 1 1 1 1 - AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Sat Jun 26 10:35:35 2021, MaxMem= 3355443200 cpu: 0.6 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Initialization pass. - ---------------------------- - ! Initial Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.4894 calculate D2E/DX2 analytically ! - ! R2 R(1,4) 1.1008 calculate D2E/DX2 analytically ! - ! R3 R(1,5) 1.1064 calculate D2E/DX2 analytically ! - ! R4 R(1,6) 1.1064 calculate D2E/DX2 analytically ! - ! R5 R(2,3) 1.4894 calculate D2E/DX2 analytically ! - ! R6 R(2,7) 1.0955 calculate D2E/DX2 analytically ! - ! R7 R(3,8) 1.1064 calculate D2E/DX2 analytically ! - ! R8 R(3,9) 1.1064 calculate D2E/DX2 analytically ! - ! R9 R(3,10) 1.1008 calculate D2E/DX2 analytically ! - ! A1 A(2,1,4) 111.7722 calculate D2E/DX2 analytically ! - ! A2 A(2,1,5) 112.041 calculate D2E/DX2 analytically ! - ! A3 A(2,1,6) 112.0335 calculate D2E/DX2 analytically ! - ! A4 A(4,1,5) 107.4663 calculate D2E/DX2 analytically ! - ! A5 A(4,1,6) 107.468 calculate D2E/DX2 analytically ! - ! A6 A(5,1,6) 105.7138 calculate D2E/DX2 analytically ! - ! A7 A(1,2,3) 124.2218 calculate D2E/DX2 analytically ! - ! A8 A(1,2,7) 117.8891 calculate D2E/DX2 analytically ! - ! A9 A(3,2,7) 117.8891 calculate D2E/DX2 analytically ! - ! A10 A(2,3,8) 112.0335 calculate D2E/DX2 analytically ! - ! A11 A(2,3,9) 112.0409 calculate D2E/DX2 analytically ! - ! A12 A(2,3,10) 111.7723 calculate D2E/DX2 analytically ! - ! A13 A(8,3,9) 105.7137 calculate D2E/DX2 analytically ! - ! A14 A(8,3,10) 107.468 calculate D2E/DX2 analytically ! - ! A15 A(9,3,10) 107.4663 calculate D2E/DX2 analytically ! - ! D1 D(4,1,2,3) -0.0637 calculate D2E/DX2 analytically ! - ! D2 D(4,1,2,7) 179.9985 calculate D2E/DX2 analytically ! - ! D3 D(5,1,2,3) 120.626 calculate D2E/DX2 analytically ! - ! D4 D(5,1,2,7) -59.3118 calculate D2E/DX2 analytically ! - ! D5 D(6,1,2,3) -120.7502 calculate D2E/DX2 analytically ! - ! D6 D(6,1,2,7) 59.312 calculate D2E/DX2 analytically ! - ! D7 D(1,2,3,8) 120.7503 calculate D2E/DX2 analytically ! - ! D8 D(1,2,3,9) -120.6261 calculate D2E/DX2 analytically ! - ! D9 D(1,2,3,10) 0.0636 calculate D2E/DX2 analytically ! - ! D10 D(7,2,3,8) -59.3119 calculate D2E/DX2 analytically ! - ! D11 D(7,2,3,9) 59.3117 calculate D2E/DX2 analytically ! - ! D12 D(7,2,3,10) -179.9986 calculate D2E/DX2 analytically ! - -------------------------------------------------------------------------------- - Trust Radius=5.00D-02 FncErr=1.00D-07 GrdErr=1.00D-06 - Number of steps in this run= 100 maximum allowed number of steps= 100. - Search for a saddle point of order 1. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 10:35:35 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.324105 0.171623 0.367576 - 2 6 0 -0.060222 -0.324114 0.604797 - 3 6 0 -1.289158 0.491089 0.396110 - 4 1 0 1.329687 1.215244 0.017509 - 5 1 0 1.944331 0.124966 1.282591 - 6 1 0 1.858434 -0.434929 -0.387854 - 7 1 0 -0.182343 -1.354482 0.956379 - 8 1 0 -1.969979 0.033086 -0.346050 - 9 1 0 -1.882528 0.592790 1.324377 - 10 1 0 -1.050733 1.506245 0.043501 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.489426 0.000000 - 3 C 2.632872 1.489426 0.000000 - 4 H 1.100783 2.155546 2.743372 0.000000 - 5 H 1.106395 2.163171 3.372736 1.779586 0.000000 - 6 H 1.106385 2.163071 3.373343 1.779596 1.763873 - 7 H 2.223752 1.095528 2.223752 3.125892 2.611115 - 8 H 3.373343 2.163070 1.106384 3.523843 4.240606 - 9 H 3.372736 2.163171 1.106395 3.523305 3.855575 - 10 H 2.743373 2.155546 1.100782 2.398282 3.523306 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.610998 0.000000 - 8 H 3.857140 2.610998 0.000000 - 9 H 4.240606 2.611115 1.763871 0.000000 - 10 H 3.523844 3.125893 1.779596 1.779586 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -1.316436 -0.194284 0.000028 - 2 6 0 0.000000 0.502412 -0.000212 - 3 6 0 1.316436 -0.194285 0.000028 - 4 1 0 -1.199140 -1.288800 -0.000730 - 5 1 0 -1.927787 0.073568 0.882419 - 6 1 0 -1.928570 0.074733 -0.881453 - 7 1 0 -0.000000 1.597940 0.000461 - 8 1 0 1.928570 0.074734 -0.881452 - 9 1 0 1.927787 0.073570 0.882419 - 10 1 0 1.199142 -1.288800 -0.000730 - --------------------------------------------------------------------- - Rotational constants (GHZ): 38.8650989 8.0713504 7.2877713 - Leave Link 202 at Sat Jun 26 10:35:35 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 74.9992093492 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 10:35:35 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 3.00D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 10:35:36 2021, MaxMem= 3355443200 cpu: 1.1 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 10:35:36 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.544038929243 - JPrj=0 DoOrth=F DoCkMO=T. - Mixing orbitals, IMix= 1 IMixAn= 0 NRI=1 NE= 13 Coef= 7.07106781D-01 7.07106781D-01 - Mixing orbitals, IMix= 1 IMixAn= 0 NRI=1 NE= 12 Coef= -7.07106781D-01 7.07106781D-01 - Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0000 S= 0.6180 - Leave Link 401 at Sat Jun 26 10:35:36 2021, MaxMem= 3355443200 cpu: 4.8 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.195482063582 - DIIS: error= 4.71D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.195482063582 IErMin= 1 ErrMin= 4.71D-02 - ErrMax= 4.71D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-01 BMatP= 5.13D-01 - IDIUse=3 WtCom= 5.29D-01 WtEn= 4.71D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.049 Goal= None Shift= 0.000 - Gap= 0.076 Goal= None Shift= 0.000 - GapD= 0.049 DampG=0.250 DampE=0.500 DampFc=0.2500 IDamp=-1. - Damping current iteration by 2.50D-01 - RMSDP=1.70D-02 MaxDP=4.64D-01 OVMax= 5.91D-01 - - Cycle 2 Pass 0 IDiag 1: - E= -118.273596282285 Delta-E= -0.078114218703 Rises=F Damp=T - DIIS: error= 3.98D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.273596282285 IErMin= 2 ErrMin= 3.98D-02 - ErrMax= 3.98D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-01 BMatP= 5.13D-01 - IDIUse=3 WtCom= 6.02D-01 WtEn= 3.98D-01 - Coeff-Com: -0.966D+00 0.197D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.582D+00 0.158D+01 - Gap= 0.171 Goal= None Shift= 0.000 - Gap= 0.264 Goal= None Shift= 0.000 - RMSDP=1.40D-02 MaxDP=3.85D-01 DE=-7.81D-02 OVMax= 1.14D-01 - - Cycle 3 Pass 0 IDiag 1: - E= -118.502655123185 Delta-E= -0.229058840900 Rises=F Damp=F - DIIS: error= 1.10D-02 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.502655123185 IErMin= 3 ErrMin= 1.10D-02 - ErrMax= 1.10D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-02 BMatP= 1.51D-01 - IDIUse=3 WtCom= 8.90D-01 WtEn= 1.10D-01 - Coeff-Com: 0.414D+00-0.534D+00 0.112D+01 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.368D+00-0.476D+00 0.111D+01 - Gap= 0.214 Goal= None Shift= 0.000 - Gap= 0.299 Goal= None Shift= 0.000 - RMSDP=1.83D-03 MaxDP=4.77D-02 DE=-2.29D-01 OVMax= 8.50D-02 - - Cycle 4 Pass 0 IDiag 1: - E= -118.511879646364 Delta-E= -0.009224523179 Rises=F Damp=F - DIIS: error= 3.54D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.511879646364 IErMin= 4 ErrMin= 3.54D-03 - ErrMax= 3.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-03 BMatP= 1.63D-02 - IDIUse=3 WtCom= 9.65D-01 WtEn= 3.54D-02 - Coeff-Com: 0.720D-01-0.118D+00 0.172D+00 0.875D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.694D-01-0.114D+00 0.166D+00 0.879D+00 - Gap= 0.231 Goal= None Shift= 0.000 - Gap= 0.308 Goal= None Shift= 0.000 - RMSDP=4.83D-04 MaxDP=1.33D-02 DE=-9.22D-03 OVMax= 2.43D-02 - - Cycle 5 Pass 0 IDiag 1: - E= -118.512534151315 Delta-E= -0.000654504951 Rises=F Damp=F - DIIS: error= 2.16D-03 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.512534151315 IErMin= 5 ErrMin= 2.16D-03 - ErrMax= 2.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.98D-04 BMatP= 1.61D-03 - IDIUse=3 WtCom= 9.78D-01 WtEn= 2.16D-02 - Coeff-Com: -0.277D-01 0.248D-01-0.890D-01 0.422D+00 0.669D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.271D-01 0.243D-01-0.871D-01 0.413D+00 0.677D+00 - Gap= 0.228 Goal= None Shift= 0.000 - Gap= 0.312 Goal= None Shift= 0.000 - RMSDP=1.66D-04 MaxDP=5.19D-03 DE=-6.55D-04 OVMax= 8.89D-03 - - Cycle 6 Pass 0 IDiag 1: - E= -118.512775154779 Delta-E= -0.000241003464 Rises=F Damp=F - DIIS: error= 4.53D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.512775154779 IErMin= 6 ErrMin= 4.53D-04 - ErrMax= 4.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-05 BMatP= 7.98D-04 - IDIUse=3 WtCom= 9.95D-01 WtEn= 4.53D-03 - Coeff-Com: -0.186D-01 0.285D-01-0.394D-01-0.232D-01 0.152D+00 0.900D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.185D-01 0.284D-01-0.392D-01-0.231D-01 0.151D+00 0.901D+00 - Gap= 0.228 Goal= None Shift= 0.000 - Gap= 0.310 Goal= None Shift= 0.000 - RMSDP=4.68D-05 MaxDP=1.50D-03 DE=-2.41D-04 OVMax= 2.27D-03 - - Cycle 7 Pass 0 IDiag 1: - E= -118.512790094166 Delta-E= -0.000014939387 Rises=F Damp=F - DIIS: error= 1.13D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -118.512790094166 IErMin= 7 ErrMin= 1.13D-04 - ErrMax= 1.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-06 BMatP= 4.03D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 - Coeff-Com: 0.108D-03 0.476D-04 0.112D-02-0.259D-01-0.315D-01 0.122D+00 - Coeff-Com: 0.935D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.100D+01 - Coeff: 0.108D-03 0.475D-04 0.112D-02-0.259D-01-0.314D-01 0.121D+00 - Coeff: 0.935D+00 - Gap= 0.228 Goal= None Shift= 0.000 - Gap= 0.311 Goal= None Shift= 0.000 - RMSDP=1.44D-05 MaxDP=3.46D-04 DE=-1.49D-05 OVMax= 6.53D-04 - - Cycle 8 Pass 0 IDiag 1: - E= -118.512791123258 Delta-E= -0.000001029091 Rises=F Damp=F - DIIS: error= 5.00D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -118.512791123258 IErMin= 8 ErrMin= 5.00D-05 - ErrMax= 5.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-07 BMatP= 2.35D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.139D-02-0.189D-02 0.326D-02-0.415D-02-0.190D-01-0.516D-01 - Coeff-Com: 0.229D+00 0.843D+00 - Coeff: 0.139D-02-0.189D-02 0.326D-02-0.415D-02-0.190D-01-0.516D-01 - Coeff: 0.229D+00 0.843D+00 - Gap= 0.228 Goal= None Shift= 0.000 - Gap= 0.311 Goal= None Shift= 0.000 - RMSDP=3.29D-06 MaxDP=6.83D-05 DE=-1.03D-06 OVMax= 1.63D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 9 Pass 1 IDiag 1: - E= -118.512787397140 Delta-E= 0.000003726118 Rises=F Damp=F - DIIS: error= 7.45D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.512787397140 IErMin= 1 ErrMin= 7.45D-06 - ErrMax= 7.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.39D-09 BMatP= 7.39D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.228 Goal= None Shift= 0.000 - Gap= 0.311 Goal= None Shift= 0.000 - RMSDP=3.29D-06 MaxDP=6.83D-05 DE= 3.73D-06 OVMax= 3.61D-05 - - Cycle 10 Pass 1 IDiag 1: - E= -118.512787400952 Delta-E= -0.000000003813 Rises=F Damp=F - DIIS: error= 3.17D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.512787400952 IErMin= 2 ErrMin= 3.17D-06 - ErrMax= 3.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-09 BMatP= 7.39D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.194D+00 0.806D+00 - Coeff: 0.194D+00 0.806D+00 - Gap= 0.228 Goal= None Shift= 0.000 - Gap= 0.311 Goal= None Shift= 0.000 - RMSDP=3.01D-07 MaxDP=9.89D-06 DE=-3.81D-09 OVMax= 1.33D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -118.512787401573 Delta-E= -0.000000000620 Rises=F Damp=F - DIIS: error= 2.30D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.512787401573 IErMin= 3 ErrMin= 2.30D-06 - ErrMax= 2.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.46D-10 BMatP= 1.88D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.134D+00 0.332D+00 0.802D+00 - Coeff: -0.134D+00 0.332D+00 0.802D+00 - Gap= 0.228 Goal= None Shift= 0.000 - Gap= 0.311 Goal= None Shift= 0.000 - RMSDP=1.64D-07 MaxDP=3.64D-06 DE=-6.20D-10 OVMax= 6.96D-06 - - Cycle 12 Pass 1 IDiag 1: - E= -118.512787401849 Delta-E= -0.000000000276 Rises=F Damp=F - DIIS: error= 8.03D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.512787401849 IErMin= 4 ErrMin= 8.03D-07 - ErrMax= 8.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.69D-11 BMatP= 7.46D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.851D-01-0.228D-01 0.281D+00 0.827D+00 - Coeff: -0.851D-01-0.228D-01 0.281D+00 0.827D+00 - Gap= 0.228 Goal= None Shift= 0.000 - Gap= 0.311 Goal= None Shift= 0.000 - RMSDP=6.91D-08 MaxDP=1.24D-06 DE=-2.76D-10 OVMax= 3.05D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -118.512787401885 Delta-E= -0.000000000036 Rises=F Damp=F - DIIS: error= 1.30D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.512787401885 IErMin= 5 ErrMin= 1.30D-07 - ErrMax= 1.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-12 BMatP= 8.69D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.800D-02-0.250D-01 0.220D-03 0.164D+00 0.868D+00 - Coeff: -0.800D-02-0.250D-01 0.220D-03 0.164D+00 0.868D+00 - Gap= 0.228 Goal= None Shift= 0.000 - Gap= 0.311 Goal= None Shift= 0.000 - RMSDP=1.59D-08 MaxDP=6.34D-07 DE=-3.58D-11 OVMax= 5.54D-07 - - Cycle 14 Pass 1 IDiag 1: - E= -118.512787401886 Delta-E= -0.000000000001 Rises=F Damp=F - DIIS: error= 4.56D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.512787401886 IErMin= 6 ErrMin= 4.56D-08 - ErrMax= 4.56D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-13 BMatP= 3.44D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.654D-02-0.645D-02-0.286D-01-0.304D-01 0.270D+00 0.789D+00 - Coeff: 0.654D-02-0.645D-02-0.286D-01-0.304D-01 0.270D+00 0.789D+00 - Gap= 0.228 Goal= None Shift= 0.000 - Gap= 0.311 Goal= None Shift= 0.000 - RMSDP=4.16D-09 MaxDP=1.46D-07 DE=-1.11D-12 OVMax= 1.52D-07 - - SCF Done: E(UB3LYP) = -118.512787402 A.U. after 14 cycles - NFock= 14 Conv=0.42D-08 -V/T= 2.0057 - = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 - = 0.00000000000 - KE= 1.178434485452D+02 PE=-4.239404165866D+02 EE= 1.125849712903D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7542, after 0.7500 - Leave Link 502 at Sat Jun 26 10:35:42 2021, MaxMem= 3355443200 cpu: 51.6 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 10:35:42 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l801.exe) - DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 - Range of M.O.s used for correlation: 1 96 - NBasis= 96 NAE= 13 NBE= 12 NFC= 0 NFV= 0 - NROrb= 96 NOA= 13 NOB= 12 NVA= 83 NVB= 84 - Leave Link 801 at Sat Jun 26 10:35:42 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l1101.exe) - Using compressed storage, NAtomX= 10. - Will process 11 centers per pass. - Leave Link 1101 at Sat Jun 26 10:35:42 2021, MaxMem= 3355443200 cpu: 3.3 - (Enter /Local/ce_dana/g09/l1102.exe) - Symmetrizing basis deriv contribution to polar: - IMax=3 JMax=2 DiffMx= 0.00D+00 - Leave Link 1102 at Sat Jun 26 10:35:43 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l1110.exe) - Forming Gx(P) for the SCF density, NAtomX= 10. - Integral derivatives from FoFJK, PRISM(SPDF). - Do as many integral derivatives as possible in FoFJK. - G2DrvN: MDV= 3355443016. - G2DrvN: will do 11 centers at a time, making 1 passes. - Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-12. - FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 3107 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - End of G2Drv F.D. properties file 721 does not exist. - End of G2Drv F.D. properties file 722 does not exist. - End of G2Drv F.D. properties file 788 does not exist. - Leave Link 1110 at Sat Jun 26 10:35:54 2021, MaxMem= 3355443200 cpu: 114.1 - (Enter /Local/ce_dana/g09/l1002.exe) - Minotr: UHF open shell wavefunction. - IDoAtm=1111111111 - Direct CPHF calculation. - Differentiating once with respect to nuclear coordinates. - Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. - Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. - NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. - MDV= 3355442904 using IRadAn= 1. - Generate precomputed XC quadrature information. - Keep R1 and R2 ints in memory in canonical form, NReq=22605689. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Solving linear equations simultaneously, MaxMat= 0. - There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. - 27 vectors produced by pass 0 Test12= 6.32D-15 3.03D-09 XBig12= 1.66D-01 1.49D-01. - AX will form 27 AO Fock derivatives at one time. - 27 vectors produced by pass 1 Test12= 6.32D-15 3.03D-09 XBig12= 8.76D-03 2.67D-02. - 27 vectors produced by pass 2 Test12= 6.32D-15 3.03D-09 XBig12= 2.02D-04 4.56D-03. - 27 vectors produced by pass 3 Test12= 6.32D-15 3.03D-09 XBig12= 1.48D-06 3.01D-04. - 27 vectors produced by pass 4 Test12= 6.32D-15 3.03D-09 XBig12= 6.38D-09 1.67D-05. - 27 vectors produced by pass 5 Test12= 6.32D-15 3.03D-09 XBig12= 3.44D-11 1.15D-06. - 10 vectors produced by pass 6 Test12= 6.32D-15 3.03D-09 XBig12= 1.45D-13 7.84D-08. - 1 vectors produced by pass 7 Test12= 6.32D-15 3.03D-09 XBig12= 4.38D-16 4.35D-09. - InvSVY: IOpt=1 It= 1 EMax= 2.55D-15 - Solved reduced A of dimension 173 with 27 vectors. - End of Minotr F.D. properties file 721 does not exist. - End of Minotr F.D. properties file 722 does not exist. - End of Minotr F.D. properties file 788 does not exist. - Leave Link 1002 at Sat Jun 26 10:36:10 2021, MaxMem= 3355443200 cpu: 152.1 - (Enter /Local/ce_dana/g09/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -10.17031 -10.16440 -10.16438 -0.78045 -0.69217 - Alpha occ. eigenvalues -- -0.56918 -0.45449 -0.42692 -0.40580 -0.39139 - Alpha occ. eigenvalues -- -0.35975 -0.34893 -0.18003 - Alpha virt. eigenvalues -- 0.04782 0.08095 0.08102 0.11060 0.11136 - Alpha virt. eigenvalues -- 0.12492 0.14424 0.22707 0.27361 0.27532 - Alpha virt. eigenvalues -- 0.30586 0.31613 0.36402 0.39699 0.42076 - Alpha virt. eigenvalues -- 0.46302 0.47357 0.54437 0.56030 0.56848 - Alpha virt. eigenvalues -- 0.58188 0.58718 0.61489 0.62242 0.65902 - Alpha virt. eigenvalues -- 0.70249 0.82578 0.89519 0.93045 1.03368 - Alpha virt. eigenvalues -- 1.17938 1.21401 1.30628 1.43064 1.43088 - Alpha virt. eigenvalues -- 1.43789 1.45667 1.45822 1.48353 1.53389 - Alpha virt. eigenvalues -- 1.54949 1.55178 1.57275 1.67192 1.70765 - Alpha virt. eigenvalues -- 1.71474 1.74870 1.86602 1.94507 1.94560 - Alpha virt. eigenvalues -- 2.03907 2.04596 2.10108 2.15290 2.18706 - Alpha virt. eigenvalues -- 2.30847 2.31400 2.36761 2.37471 2.38901 - Alpha virt. eigenvalues -- 2.42052 2.45606 2.45623 2.45937 2.54000 - Alpha virt. eigenvalues -- 2.55484 2.62996 2.66043 2.77160 2.78424 - Alpha virt. eigenvalues -- 2.82083 2.82937 3.10538 3.31197 3.73040 - Alpha virt. eigenvalues -- 3.75749 3.77469 3.83575 3.95722 4.29425 - Alpha virt. eigenvalues -- 23.80641 23.88566 23.93428 - Beta occ. eigenvalues -- -10.16531 -10.16530 -10.15605 -0.76297 -0.68948 - Beta occ. eigenvalues -- -0.54847 -0.44785 -0.40857 -0.40266 -0.38375 - Beta occ. eigenvalues -- -0.35386 -0.34479 - Beta virt. eigenvalues -- -0.03421 0.04958 0.08210 0.08254 0.11529 - Beta virt. eigenvalues -- 0.11774 0.12679 0.14461 0.23533 0.27811 - Beta virt. eigenvalues -- 0.28043 0.30862 0.31822 0.37123 0.41888 - Beta virt. eigenvalues -- 0.42337 0.48090 0.52214 0.54999 0.56638 - Beta virt. eigenvalues -- 0.57171 0.58238 0.58752 0.61491 0.63144 - Beta virt. eigenvalues -- 0.66441 0.71339 0.84154 0.89512 0.94330 - Beta virt. eigenvalues -- 1.05140 1.17940 1.22065 1.32698 1.43309 - Beta virt. eigenvalues -- 1.44310 1.44652 1.46209 1.46682 1.48845 - Beta virt. eigenvalues -- 1.53560 1.55507 1.56196 1.59895 1.68186 - Beta virt. eigenvalues -- 1.71276 1.71504 1.76473 1.87949 1.95759 - Beta virt. eigenvalues -- 1.97190 2.05100 2.05441 2.10458 2.16232 - Beta virt. eigenvalues -- 2.18957 2.31242 2.31626 2.37235 2.38542 - Beta virt. eigenvalues -- 2.39727 2.42222 2.45871 2.46100 2.46935 - Beta virt. eigenvalues -- 2.54637 2.56789 2.63564 2.66372 2.77821 - Beta virt. eigenvalues -- 2.78961 2.83360 2.88234 3.11091 3.31917 - Beta virt. eigenvalues -- 3.73529 3.75859 3.77893 3.83724 3.97324 - Beta virt. eigenvalues -- 4.30854 23.82115 23.88610 23.93337 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 C 4.807738 0.368050 -0.057906 0.404658 0.399187 0.399223 - 2 C 0.368050 5.320891 0.368050 -0.037353 -0.046549 -0.046544 - 3 C -0.057906 0.368050 4.807737 -0.009360 0.004425 0.004435 - 4 H 0.404658 -0.037353 -0.009360 0.585927 -0.029586 -0.029569 - 5 H 0.399187 -0.046549 0.004425 -0.029586 0.601853 -0.039772 - 6 H 0.399223 -0.046544 0.004435 -0.029569 -0.039772 0.601776 - 7 H -0.040631 0.404064 -0.040631 0.007193 -0.003222 -0.003220 - 8 H 0.004435 -0.046544 0.399223 0.000202 -0.000677 0.000398 - 9 H 0.004425 -0.046549 0.399187 0.000201 0.000404 -0.000677 - 10 H -0.009360 -0.037353 0.404658 0.005939 0.000201 0.000202 - 7 8 9 10 - 1 C -0.040631 0.004435 0.004425 -0.009360 - 2 C 0.404064 -0.046544 -0.046549 -0.037353 - 3 C -0.040631 0.399223 0.399187 0.404658 - 4 H 0.007193 0.000202 0.000201 0.005939 - 5 H -0.003222 -0.000677 0.000404 0.000201 - 6 H -0.003220 0.000398 -0.000677 0.000202 - 7 H 0.574355 -0.003220 -0.003222 0.007193 - 8 H -0.003220 0.601776 -0.039772 -0.029569 - 9 H -0.003222 -0.039772 0.601853 -0.029586 - 10 H 0.007193 -0.029569 -0.029586 0.585927 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 C -0.067272 -0.045525 -0.000757 0.002699 0.013365 0.013382 - 2 C -0.045525 1.227729 -0.045525 -0.001476 -0.027758 -0.027729 - 3 C -0.000757 -0.045525 -0.067272 0.000654 0.000510 0.000511 - 4 H 0.002699 -0.001476 0.000654 0.001233 -0.000476 -0.000449 - 5 H 0.013365 -0.027758 0.000510 -0.000476 0.080149 -0.021280 - 6 H 0.013382 -0.027729 0.000511 -0.000449 -0.021280 0.079978 - 7 H 0.000294 0.005849 0.000294 -0.000337 0.000215 0.000226 - 8 H 0.000511 -0.027729 0.013382 0.000009 -0.000638 0.001208 - 9 H 0.000510 -0.027758 0.013366 0.000006 0.001214 -0.000638 - 10 H 0.000654 -0.001476 0.002699 -0.000208 0.000006 0.000009 - 7 8 9 10 - 1 C 0.000294 0.000511 0.000510 0.000654 - 2 C 0.005849 -0.027729 -0.027758 -0.001476 - 3 C 0.000294 0.013382 0.013366 0.002699 - 4 H -0.000337 0.000009 0.000006 -0.000208 - 5 H 0.000215 -0.000638 0.001214 0.000006 - 6 H 0.000226 0.001208 -0.000638 0.000009 - 7 H -0.055334 0.000226 0.000215 -0.000337 - 8 H 0.000226 0.079978 -0.021280 -0.000449 - 9 H 0.000215 -0.021280 0.080149 -0.000476 - 10 H -0.000337 -0.000449 -0.000476 0.001233 - Mulliken charges and spin densities: - 1 2 - 1 C -0.279819 -0.082139 - 2 C -0.200162 1.028602 - 3 C -0.279819 -0.082139 - 4 H 0.101748 0.001655 - 5 H 0.113736 0.045309 - 6 H 0.113747 0.045218 - 7 H 0.101340 -0.048688 - 8 H 0.113747 0.045218 - 9 H 0.113736 0.045309 - 10 H 0.101748 0.001655 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 C 0.049411 0.010043 - 2 C -0.098823 0.979914 - 3 C 0.049412 0.010043 - APT charges: - 1 - 1 C -1.005860 - 2 C -0.371533 - 3 C -1.005860 - 4 H 0.274951 - 5 H 0.373237 - 6 H 0.373369 - 7 H 0.340138 - 8 H 0.373369 - 9 H 0.373237 - 10 H 0.274951 - Sum of APT charges = -0.00000 - APT charges with hydrogens summed into heavy atoms: - 1 - 1 C 0.015697 - 2 C -0.031395 - 3 C 0.015698 - Electronic spatial extent (au): = 223.9196 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= 0.0000 Y= -0.0789 Z= 0.0007 Tot= 0.0789 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -20.8535 YY= -20.7435 ZZ= -21.7300 - XY= -0.0000 XZ= -0.0000 YZ= 0.0009 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 0.2555 YY= 0.3655 ZZ= -0.6210 - XY= -0.0000 XZ= -0.0000 YZ= 0.0009 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 0.0000 YYY= -0.1771 ZZZ= 0.0035 XYY= 0.0000 - XXY= 0.7518 XXZ= -0.0013 XZZ= -0.0000 YZZ= 0.1193 - YYZ= -0.0004 XYZ= 0.0000 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -220.3547 YYYY= -57.0074 ZZZZ= -38.3547 XXXY= 0.0000 - XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0054 ZZZX= -0.0000 - ZZZY= 0.0003 XXYY= -47.9557 XXZZ= -39.6784 YYZZ= -17.9170 - XXYZ= -0.0034 YYXZ= -0.0000 ZZXY= 0.0000 - N-N= 7.499920934918D+01 E-N=-4.239404155738D+02 KE= 1.178434485452D+02 - Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 - Approx polarizability: 50.917 -0.000 45.991 0.000 -0.000 40.584 - Isotropic Fermi Contact Couplings - Atom a.u. MegaHertz Gauss 10(-4) cm-1 - 1 C(13) -0.03230 -36.31548 -12.95827 -12.11354 - 2 C(13) 0.06823 76.70412 27.36993 25.58574 - 3 C(13) -0.03230 -36.31546 -12.95826 -12.11353 - 4 H(1) 0.00063 2.79681 0.99797 0.93292 - 5 H(1) 0.02361 105.52667 37.65454 35.19991 - 6 H(1) 0.02357 105.36963 37.59850 35.14752 - 7 H(1) -0.01350 -60.32930 -21.52699 -20.12369 - 8 H(1) 0.02357 105.36951 37.59846 35.14749 - 9 H(1) 0.02361 105.52693 37.65463 35.20000 - 10 H(1) 0.00063 2.79680 0.99797 0.93291 - -------------------------------------------------------- - Center ---- Spin Dipole Couplings ---- - 3XX-RR 3YY-RR 3ZZ-RR - -------------------------------------------------------- - 1 Atom 0.008491 -0.009818 0.001327 - 2 Atom -0.587321 -0.578070 1.165391 - 3 Atom 0.008491 -0.009818 0.001327 - 4 Atom -0.000743 0.007564 -0.006821 - 5 Atom 0.012401 -0.006686 -0.005716 - 6 Atom 0.012430 -0.006695 -0.005734 - 7 Atom -0.071353 0.074976 -0.003623 - 8 Atom 0.012430 -0.006695 -0.005734 - 9 Atom 0.012401 -0.006686 -0.005716 - 10 Atom -0.000743 0.007564 -0.006821 - -------------------------------------------------------- - XY XZ YZ - -------------------------------------------------------- - 1 Atom 0.014850 -0.000018 -0.000027 - 2 Atom 0.000000 0.000000 -0.000502 - 3 Atom -0.014850 0.000018 -0.000027 - 4 Atom 0.011500 0.000000 -0.000000 - 5 Atom 0.005156 -0.007480 -0.000559 - 6 Atom 0.005148 0.007471 0.000556 - 7 Atom -0.000000 0.000000 0.000060 - 8 Atom -0.005148 -0.007471 0.000556 - 9 Atom -0.005156 0.007480 -0.000559 - 10 Atom -0.011500 -0.000000 -0.000000 - -------------------------------------------------------- - - - --------------------------------------------------------------------------------- - Anisotropic Spin Dipole Couplings in Principal Axis System - --------------------------------------------------------------------------------- - - Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes - - Baa -0.0181 -2.430 -0.867 -0.811 -0.4874 0.8732 0.0008 - 1 C(13) Bbb 0.0013 0.178 0.064 0.059 0.0020 0.0002 1.0000 - Bcc 0.0168 2.252 0.804 0.751 0.8731 0.4874 -0.0019 - - Baa -0.5873 -78.813 -28.122 -26.289 1.0000 -0.0000 -0.0000 - 2 C(13) Bbb -0.5781 -77.571 -27.679 -25.875 0.0000 1.0000 0.0003 - Bcc 1.1654 156.384 55.802 52.164 0.0000 -0.0003 1.0000 - - Baa -0.0181 -2.430 -0.867 -0.811 0.4875 0.8732 0.0008 - 3 C(13) Bbb 0.0013 0.178 0.064 0.059 -0.0020 0.0002 1.0000 - Bcc 0.0168 2.252 0.804 0.751 0.8731 -0.4875 0.0019 - - Baa -0.0088 -4.704 -1.678 -1.569 0.8184 -0.5746 -0.0002 - 4 H(1) Bbb -0.0068 -3.640 -1.299 -1.214 0.0002 -0.0001 1.0000 - Bcc 0.0156 8.343 2.977 2.783 0.5746 0.8184 -0.0000 - - Baa -0.0093 -4.978 -1.776 -1.661 0.3839 -0.6002 0.7017 - 5 H(1) Bbb -0.0069 -3.667 -1.309 -1.223 0.0410 0.7702 0.6365 - Bcc 0.0162 8.646 3.085 2.884 0.9225 0.2156 -0.3203 - - Baa -0.0093 -4.979 -1.777 -1.661 -0.3831 0.5995 0.7027 - 6 H(1) Bbb -0.0069 -3.673 -1.311 -1.225 0.0404 0.7709 -0.6357 - Bcc 0.0162 8.652 3.087 2.886 0.9228 0.2151 0.3195 - - Baa -0.0714 -38.071 -13.585 -12.699 1.0000 0.0000 -0.0000 - 7 H(1) Bbb -0.0036 -1.933 -0.690 -0.645 0.0000 -0.0008 1.0000 - Bcc 0.0750 40.004 14.274 13.344 -0.0000 1.0000 0.0008 - - Baa -0.0093 -4.979 -1.777 -1.661 0.3831 0.5995 0.7027 - 8 H(1) Bbb -0.0069 -3.673 -1.311 -1.225 -0.0404 0.7709 -0.6357 - Bcc 0.0162 8.652 3.087 2.886 0.9228 -0.2151 -0.3195 - - Baa -0.0093 -4.978 -1.776 -1.661 -0.3839 -0.6002 0.7017 - 9 H(1) Bbb -0.0069 -3.667 -1.309 -1.223 -0.0410 0.7702 0.6364 - Bcc 0.0162 8.646 3.085 2.884 0.9225 -0.2156 0.3203 - - Baa -0.0088 -4.704 -1.678 -1.569 0.8184 0.5746 0.0002 - 10 H(1) Bbb -0.0068 -3.640 -1.299 -1.214 -0.0002 -0.0001 1.0000 - Bcc 0.0156 8.343 2.977 2.783 -0.5746 0.8184 -0.0000 - - - --------------------------------------------------------------------------------- - - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Sat Jun 26 10:36:10 2021, MaxMem= 3355443200 cpu: 2.5 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral second derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 10:36:10 2021, MaxMem= 3355443200 cpu: 3.6 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 10:36:10 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral second derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 100147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 100147 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 10:36:21 2021, MaxMem= 3355443200 cpu: 103.4 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole = 5.34153374D-07-3.10222956D-02 2.74296897D-04 - Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 - 0.00000000D+00 0.00000000D+00 0.00000000D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.004020187 0.001763289 -0.000807454 - 2 6 -0.000684142 -0.005775142 0.001986505 - 3 6 -0.003493715 0.002681443 -0.000724612 - 4 1 0.000057066 -0.004290326 0.001434176 - 5 1 -0.001911204 0.000278527 -0.003356253 - 6 1 -0.001596637 0.002302592 0.002677445 - 7 1 0.000655448 0.005531390 -0.001894542 - 8 1 0.002161232 0.001843000 0.002635996 - 9 1 0.001849503 -0.000181086 -0.003397497 - 10 1 -0.001057739 -0.004153687 0.001446235 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.005775142 RMS 0.002665731 - Force constants in Cartesian coordinates: - 1 2 3 4 5 - 1 0.468762D+00 - 2 -0.136977D-01 0.534358D+00 - 3 0.438666D-02 -0.223099D-01 0.472852D+00 - 4 -0.203424D+00 -0.520058D-01 0.258351D-01 0.525703D+00 - 5 -0.398160D-01 -0.988605D-01 0.217821D-01 -0.311159D-02 0.514010D+00 - 6 0.217732D-01 0.224209D-01 -0.485173D-01 -0.223632D-01 -0.147057D+00 - 7 -0.187133D-01 0.134411D-01 -0.306290D-02 -0.176590D+00 0.595450D-01 - 8 -0.671769D-02 0.837958D-02 0.431348D-03 0.717350D-01 -0.126535D+00 - 9 0.364722D-02 -0.609049D-03 0.862505D-02 -0.168817D-01 0.258835D-01 - 10 -0.491107D-01 0.405394D-02 -0.130026D-02 -0.453176D-03 -0.306551D-01 - 11 0.119570D-02 -0.267228D+00 0.734016D-01 -0.650393D-03 -0.120153D-01 - 12 -0.341783D-03 0.732557D-01 -0.725744D-01 0.188413D-03 0.526701D-02 - 13 -0.107490D+00 0.578998D-02 -0.110415D+00 -0.241302D-01 0.157710D-02 - 14 0.306217D-02 -0.479688D-01 0.972048D-02 -0.517868D-02 0.211358D-02 - 15 -0.102249D+00 0.134432D-01 -0.204518D+00 0.101592D-02 -0.203099D-02 - 16 -0.889568D-01 0.627225D-01 0.778998D-01 -0.222219D-01 0.129735D-01 - 17 0.560041D-01 -0.119919D+00 -0.846852D-01 -0.310489D-02 0.871200D-02 - 18 0.729168D-01 -0.888888D-01 -0.151149D+00 0.473170D-02 0.154546D-02 - 19 0.506172D-04 -0.266369D-01 0.896331D-02 -0.603519D-01 -0.259707D-01 - 20 0.145536D-02 -0.648784D-02 0.236049D-02 -0.259712D-01 -0.277703D+00 - 21 -0.455581D-03 0.379410D-02 -0.479021D-03 0.110176D-01 0.891345D-01 - 22 -0.141445D-02 0.212477D-02 -0.142175D-02 -0.231016D-01 -0.507572D-02 - 23 0.555883D-03 -0.133015D-02 0.282957D-03 0.111441D-01 0.918973D-02 - 24 0.646594D-03 -0.266569D-04 -0.220907D-02 -0.366121D-02 0.276973D-02 - 25 -0.142645D-02 0.249483D-02 -0.193371D-03 -0.214505D-01 0.426990D-02 - 26 -0.170643D-04 -0.184967D-02 -0.611145D-03 0.108842D-01 -0.219298D-03 - 27 -0.885897D-03 -0.513956D-03 -0.167122D-02 -0.769781D-03 -0.184568D-02 - 28 0.172312D-02 0.171323D-02 -0.691369D-03 0.602047D-02 0.262636D-01 - 29 -0.202479D-02 0.906392D-03 -0.372788D-03 -0.374078D-02 -0.186923D-01 - 30 0.561735D-03 -0.565464D-03 -0.358431D-03 0.887198D-03 0.455142D-02 - 6 7 8 9 10 - 6 0.124655D+00 - 7 -0.128176D-01 0.478558D+00 - 8 0.252626D-01 0.270227D-01 0.524258D+00 - 9 -0.476763D-01 -0.968285D-02 -0.210478D-01 0.473157D+00 - 10 0.102439D-01 0.174543D-02 -0.193214D-02 0.530841D-03 0.541578D-01 - 11 0.372648D-02 0.180586D-02 0.883411D-03 -0.564057D-03 -0.946916D-03 - 12 -0.276452D-02 -0.721950D-03 -0.368763D-03 -0.357760D-03 -0.783320D-04 - 13 -0.174321D-01 -0.201352D-02 -0.246485D-02 0.413146D-04 -0.511021D-03 - 14 -0.627780D-02 0.461894D-04 -0.124232D-02 -0.639746D-03 0.164964D-01 - 15 0.100034D-01 0.743470D-03 -0.658199D-03 -0.169150D-02 -0.392985D-02 - 16 0.155288D-01 -0.201893D-02 -0.195001D-02 0.143882D-02 -0.674370D-03 - 17 0.697186D-02 -0.380269D-03 -0.708539D-03 -0.557121D-04 0.131519D-01 - 18 0.150139D-02 -0.639061D-03 0.175813D-03 -0.222620D-02 -0.588766D-02 - 19 0.110127D-01 0.541071D-02 0.237394D-01 -0.819490D-02 -0.533457D-02 - 20 0.890944D-01 -0.435232D-02 -0.120163D-01 0.451429D-02 -0.162594D-02 - 21 -0.462007D-01 0.121808D-02 0.303227D-02 -0.310609D-03 0.904263D-03 - 22 -0.128757D-01 -0.122579D+00 -0.642806D-01 -0.967928D-01 0.153461D-03 - 23 0.102898D-01 -0.574603D-01 -0.900203D-01 -0.620461D-01 0.152776D-03 - 24 0.190330D-02 -0.929514D-01 -0.671807D-01 -0.147427D+00 -0.262396D-04 - 25 0.160943D-01 -0.101591D+00 0.810766D-02 0.107311D+00 0.154524D-03 - 26 -0.105553D-01 0.107333D-01 -0.492782D-01 -0.169875D-01 0.141755D-03 - 27 0.965653D-02 0.100289D+00 -0.113495D-01 -0.209107D+00 -0.841984D-04 - 28 -0.916435D-02 -0.622086D-01 -0.532595D-01 0.185830D-01 -0.127368D-03 - 29 0.612417D-02 -0.504013D-01 -0.253720D+00 0.715522D-01 0.116338D-02 - 30 -0.256100D-02 0.176251D-01 0.717030D-01 -0.729861D-01 -0.372462D-03 - 11 12 13 14 15 - 11 0.292394D+00 - 12 -0.823857D-01 0.740551D-01 - 13 0.662918D-03 0.530318D-04 0.126979D+00 - 14 -0.415170D-03 0.256950D-01 -0.562143D-02 0.457554D-01 - 15 0.331990D-03 -0.811819D-02 0.116508D+00 -0.112781D-01 0.226026D+00 - 16 0.526436D-03 -0.333779D-03 0.812104D-02 -0.880239D-02 -0.114642D-01 - 17 -0.161852D-01 -0.212603D-01 -0.326189D-03 0.551764D-03 0.494719D-03 - 18 0.556545D-02 0.782009D-02 0.111140D-01 -0.171794D-01 -0.222359D-01 - 19 -0.190060D-02 0.996120D-03 0.702576D-03 0.332704D-03 -0.695205D-03 - 20 0.963279D-03 0.313858D-03 -0.972516D-04 0.257018D-03 -0.141576D-03 - 21 0.328978D-03 0.149416D-02 0.974679D-03 0.287575D-03 0.461735D-03 - 22 0.785897D-04 -0.852282D-04 -0.126882D-02 -0.278528D-03 -0.268605D-03 - 23 0.260360D-03 -0.157423D-03 0.406328D-03 0.391045D-03 0.588535D-04 - 24 -0.944052D-04 0.100490D-03 -0.537755D-03 -0.257350D-03 0.000000D+00 - 25 0.111554D-03 0.102573D-04 -0.494517D-03 0.337028D-04 0.278873D-03 - 26 0.314907D-03 -0.242709D-04 0.134828D-03 0.192356D-03 -0.122819D-03 - 27 -0.814052D-04 0.431607D-04 -0.288613D-03 -0.523405D-04 0.297432D-04 - 28 -0.883148D-03 0.313248D-03 0.105571D-03 -0.901433D-04 0.605260D-04 - 29 0.102719D-02 -0.335121D-03 -0.614250D-04 0.365134D-03 -0.971428D-04 - 30 -0.228949D-03 0.301918D-03 -0.173077D-04 -0.183035D-04 0.418873D-04 - 16 17 18 19 20 - 16 0.106656D+00 - 17 -0.657450D-01 0.126440D+00 - 18 -0.828700D-01 0.989674D-01 0.165708D+00 - 19 0.668016D-03 0.657456D-03 0.344695D-03 0.617648D-01 - 20 -0.648487D-03 0.260598D-03 0.342108D-03 0.277699D-01 0.294332D+00 - 21 -0.740800D-03 -0.174132D-03 0.490931D-03 -0.120446D-01 -0.970584D-01 - 22 -0.493248D-03 -0.126780D-03 -0.198136D-03 0.651341D-03 0.560770D-03 - 23 0.300872D-03 0.213552D-03 -0.386503D-04 -0.758828D-03 0.286155D-03 - 24 0.194584D-03 -0.819901D-04 0.880632D-05 -0.257570D-03 0.402549D-03 - 25 -0.118600D-02 -0.122264D-04 0.485420D-03 0.616509D-03 0.248740D-05 - 26 0.664957D-03 0.325634D-03 -0.392845D-03 -0.413741D-03 0.337362D-03 - 27 0.302158D-03 -0.646146D-05 -0.168499D-04 0.636201D-03 -0.305310D-03 - 28 0.106585D-03 -0.118060D-03 0.228071D-05 -0.417815D-02 0.290666D-02 - 29 -0.423781D-04 0.308957D-03 -0.965081D-04 0.318133D-02 -0.229356D-03 - 30 0.445484D-04 -0.170267D-03 0.987672D-04 -0.760731D-03 0.477592D-03 - 21 22 23 24 25 - 21 0.420637D-01 - 22 0.675053D-03 0.143049D+00 - 23 -0.331728D-03 0.640862D-01 0.941536D-01 - 24 0.482048D-03 0.104930D+00 0.745437D-01 0.161603D+00 - 25 -0.880013D-03 0.972221D-02 -0.198111D-02 -0.156185D-01 0.119958D+00 - 26 0.522568D-03 0.617223D-02 -0.110045D-02 -0.140771D-01 -0.133528D-01 - 27 0.467464D-03 0.105742D-01 -0.218350D-02 -0.221849D-01 -0.113546D+00 - 28 -0.668663D-03 -0.471864D-02 -0.164460D-01 0.728169D-02 -0.430361D-02 - 29 0.464230D-03 -0.326093D-02 -0.120435D-01 0.400230D-02 0.326033D-03 - 30 0.153038D-02 -0.453689D-02 -0.204179D-01 0.772268D-02 0.605781D-02 - 26 27 28 29 30 - 26 0.477507D-01 - 27 0.169391D-01 0.231050D+00 - 28 -0.149476D-01 0.377267D-02 0.675806D-01 - 29 0.352666D-02 -0.600895D-03 0.548609D-01 0.278550D+00 - 30 0.253093D-01 -0.826740D-02 -0.194890D-01 -0.806405D-01 0.744773D-01 - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Force constants in internal coordinates: - 1 2 3 4 5 - 1 0.308855D+00 - 2 0.528274D-02 0.319977D+00 - 3 0.136633D-01 0.307796D-02 0.303662D+00 - 4 0.136496D-01 0.307551D-02 0.549561D-02 0.303692D+00 - 5 0.842901D-02 0.570043D-03 0.404380D-03 0.402117D-03 0.308855D+00 - 6 0.495269D-02 -0.569045D-03 0.487351D-03 0.487319D-03 0.495265D-02 - 7 0.402116D-03 -0.104584D-03 0.653927D-03 -0.911162D-04 0.136495D-01 - 8 0.404379D-03 -0.103711D-03 -0.905418D-04 0.653929D-03 0.136633D-01 - 9 0.570042D-03 0.899881D-03 -0.103710D-03 -0.104582D-03 0.528271D-02 - 10 0.155092D-01 0.170485D-02 -0.528807D-02 -0.528690D-02 -0.380956D-02 - 11 0.172393D-01 -0.594372D-02 0.345555D-03 -0.665773D-02 0.308631D-02 - 12 0.172472D-01 -0.594106D-02 -0.665704D-02 0.350016D-03 0.309432D-02 - 13 -0.166899D-01 0.583484D-02 0.649034D-02 -0.136527D-02 0.576856D-04 - 14 -0.166856D-01 0.583371D-02 -0.136700D-02 0.648635D-02 0.563070D-04 - 15 -0.209738D-01 -0.758365D-03 0.754899D-02 0.754686D-02 -0.260543D-02 - 16 0.151489D-01 -0.602199D-02 0.225074D-02 0.225309D-02 0.151488D-01 - 17 0.680027D-02 0.531478D-02 -0.937907D-03 -0.938337D-03 -0.219491D-01 - 18 -0.219491D-01 0.707209D-03 -0.131240D-02 -0.131518D-02 0.680027D-02 - 19 0.309433D-02 -0.974763D-04 0.115270D-02 -0.588946D-04 0.172472D-01 - 20 0.308631D-02 -0.977742D-04 -0.579518D-04 0.115206D-02 0.172394D-01 - 21 -0.380957D-02 0.156391D-02 -0.420353D-03 -0.420910D-03 0.155091D-01 - 22 -0.260543D-02 0.415873D-04 -0.484024D-03 -0.483348D-03 -0.209738D-01 - 23 0.563069D-04 -0.774672D-03 -0.297756D-03 0.618076D-04 -0.166856D-01 - 24 0.576855D-04 -0.774326D-03 0.607992D-04 -0.297130D-03 -0.166899D-01 - 25 -0.126231D-05 0.000000D+00 -0.381421D-02 0.381310D-02 0.787242D-05 - 26 0.163294D-05 0.145075D-05 -0.429098D-02 0.429106D-02 -0.574793D-05 - 27 0.161909D-02 0.453735D-02 0.104983D-02 -0.638060D-02 -0.439323D-03 - 28 0.162198D-02 0.453839D-02 0.573058D-03 -0.590264D-02 -0.452944D-03 - 29 -0.162897D-02 -0.453665D-02 0.637981D-02 -0.105012D-02 0.450781D-03 - 30 -0.162607D-02 -0.453562D-02 0.590304D-02 -0.572153D-03 0.437160D-03 - 31 -0.450777D-03 0.389860D-04 -0.235741D-03 0.107699D-03 0.162898D-02 - 32 0.439323D-03 -0.411053D-04 -0.106792D-03 0.236325D-03 -0.161908D-02 - 33 -0.787124D-05 0.000000D+00 -0.366833D-03 0.367406D-03 0.126456D-05 - 34 -0.437157D-03 0.405987D-04 0.241243D-03 -0.370051D-03 0.162608D-02 - 35 0.452943D-03 -0.394927D-04 0.370191D-03 -0.241425D-03 -0.162197D-02 - 36 0.574895D-05 0.000000D+00 0.110151D-03 -0.110344D-03 -0.163048D-05 - 6 7 8 9 10 - 6 0.330736D+00 - 7 0.487317D-03 0.303694D+00 - 8 0.487351D-03 0.549563D-02 0.303661D+00 - 9 -0.569044D-03 0.307550D-02 0.307795D-02 0.319978D+00 - 10 0.372130D-02 -0.420909D-03 -0.420352D-03 0.156390D-02 0.102219D+00 - 11 -0.725830D-03 0.115206D-02 -0.579535D-04 -0.977734D-04 -0.214831D-01 - 12 -0.724158D-03 -0.588970D-04 0.115270D-02 -0.974745D-04 -0.214811D-01 - 13 -0.119469D-02 -0.297126D-03 0.607999D-04 -0.774326D-03 -0.384937D-01 - 14 -0.119490D-02 0.618086D-04 -0.297754D-03 -0.774670D-03 -0.384869D-01 - 15 -0.139076D-03 -0.483346D-03 -0.484025D-03 0.415861D-04 0.110364D-01 - 16 -0.123158D-01 0.225309D-02 0.225074D-02 -0.602197D-02 -0.886728D-02 - 17 0.615791D-02 -0.131518D-02 -0.131240D-02 0.707209D-03 0.129701D-01 - 18 0.615790D-02 -0.938338D-03 -0.937908D-03 0.531476D-02 -0.410282D-02 - 19 -0.724160D-03 0.350012D-03 -0.665705D-02 -0.594108D-02 -0.633305D-03 - 20 -0.725833D-03 -0.665772D-02 0.345545D-03 -0.594370D-02 -0.630704D-03 - 21 0.372129D-02 -0.528691D-02 -0.528807D-02 0.170485D-02 0.947418D-03 - 22 -0.139076D-03 0.754686D-02 0.754902D-02 -0.758375D-03 0.535398D-03 - 23 -0.119490D-02 0.648636D-02 -0.136699D-02 0.583372D-02 -0.104898D-03 - 24 -0.119468D-02 -0.136527D-02 0.649034D-02 0.583482D-02 -0.105845D-03 - 25 0.269572D-05 -0.367405D-03 0.366833D-03 0.000000D+00 -0.370682D-05 - 26 -0.249582D-05 0.110345D-03 -0.110151D-03 0.000000D+00 0.000000D+00 - 27 0.585774D-03 -0.236324D-03 0.106792D-03 0.411055D-04 0.760769D-02 - 28 0.580583D-03 0.241425D-03 -0.370192D-03 0.394928D-04 0.761144D-02 - 29 -0.580707D-03 -0.107699D-03 0.235742D-03 -0.389862D-04 -0.761009D-02 - 30 -0.585898D-03 0.370050D-03 -0.241242D-03 -0.405989D-04 -0.760634D-02 - 31 0.580705D-03 0.105011D-02 -0.637984D-02 0.453664D-02 0.861964D-04 - 32 -0.585773D-03 0.638060D-02 -0.104982D-02 -0.453734D-02 -0.925732D-04 - 33 -0.269756D-05 -0.381310D-02 0.381422D-02 0.000000D+00 -0.282731D-05 - 34 0.585897D-03 0.572149D-03 -0.590307D-02 0.453561D-02 0.922512D-04 - 35 -0.580581D-03 0.590264D-02 -0.573048D-03 -0.453837D-02 -0.865183D-04 - 36 0.249399D-05 -0.429106D-02 0.429099D-02 -0.145613D-05 0.322752D-05 - 11 12 13 14 15 - 11 0.961189D-01 - 12 -0.151786D-01 0.961289D-01 - 13 -0.360248D-01 0.973166D-02 0.554107D-01 - 14 0.973211D-02 -0.360266D-01 0.822639D-02 0.554061D-01 - 15 -0.375711D-01 -0.375822D-01 0.700885D-02 0.701030D-02 0.552604D-01 - 16 0.708737D-02 0.710639D-02 0.347993D-03 0.342627D-03 -0.628472D-02 - 17 -0.633419D-02 -0.634477D-02 -0.240357D-02 -0.240015D-02 0.424135D-02 - 18 -0.753053D-03 -0.761739D-03 0.205561D-02 0.205749D-02 0.204337D-02 - 19 0.152671D-02 0.841218D-03 -0.682694D-03 -0.233856D-03 -0.945045D-03 - 20 0.840223D-03 0.152671D-02 -0.234390D-03 -0.683756D-03 -0.945254D-03 - 21 -0.630705D-03 -0.633303D-03 -0.105846D-03 -0.104898D-03 0.535400D-03 - 22 -0.945252D-03 -0.945041D-03 0.296299D-03 0.296304D-03 0.861741D-03 - 23 -0.683757D-03 -0.233857D-03 0.441681D-03 0.367575D-03 0.296307D-03 - 24 -0.234390D-03 -0.682696D-03 0.368043D-03 0.441681D-03 0.296301D-03 - 25 -0.589734D-02 0.589909D-02 -0.998990D-02 0.999346D-02 0.000000D+00 - 26 -0.604117D-02 0.604236D-02 -0.100296D-01 0.100300D-01 0.000000D+00 - 27 0.212619D-03 -0.746290D-02 0.877809D-02 0.209949D-03 -0.963438D-02 - 28 0.687893D-04 -0.731963D-02 0.873840D-02 0.246527D-03 -0.963479D-02 - 29 0.745980D-02 -0.213086D-03 -0.207520D-03 -0.877887D-02 0.963816D-02 - 30 0.731597D-02 -0.698158D-04 -0.247208D-03 -0.874229D-02 0.963775D-02 - 31 -0.451401D-03 0.463277D-04 0.126759D-03 0.121702D-03 0.936835D-04 - 32 -0.434645D-04 0.455151D-03 -0.120581D-03 -0.125952D-03 -0.957242D-04 - 33 -0.199806D-03 0.203066D-03 0.113583D-03 -0.112916D-03 -0.108412D-05 - 34 -0.310778D-03 -0.100150D-03 0.163886D-03 0.825625D-04 0.953516D-04 - 35 0.971590D-04 0.308673D-03 -0.834544D-04 -0.165091D-03 -0.940560D-04 - 36 -0.591821D-04 0.565884D-04 0.150710D-03 -0.152055D-03 0.000000D+00 - 16 17 18 19 20 - 16 0.109044D+00 - 17 -0.545219D-01 0.868999D-01 - 18 -0.545218D-01 -0.323781D-01 0.868999D-01 - 19 0.710642D-02 -0.761748D-03 -0.634480D-02 0.961289D-01 - 20 0.708738D-02 -0.753054D-03 -0.633419D-02 -0.151785D-01 0.961190D-01 - 21 -0.886731D-02 -0.410280D-02 0.129701D-01 -0.214813D-01 -0.214831D-01 - 22 -0.628471D-02 0.204337D-02 0.424134D-02 -0.375822D-01 -0.375711D-01 - 23 0.342626D-03 0.205749D-02 -0.240015D-02 -0.360267D-01 0.973210D-02 - 24 0.347994D-03 0.205560D-02 -0.240356D-02 0.973167D-02 -0.360249D-01 - 25 0.000000D+00 -0.172771D-04 0.175720D-04 -0.203067D-03 0.199807D-03 - 26 0.000000D+00 0.163062D-04 -0.173666D-04 -0.565884D-04 0.591819D-04 - 27 -0.833602D-03 0.160229D-02 -0.768396D-03 -0.455152D-03 0.434649D-04 - 28 -0.833273D-03 0.163587D-02 -0.803335D-03 -0.308674D-03 -0.971601D-04 - 29 0.825875D-03 -0.163206D-02 0.806471D-03 -0.463284D-04 0.451405D-03 - 30 0.826204D-03 -0.159847D-02 0.771533D-03 0.100150D-03 0.310780D-03 - 31 -0.825870D-03 -0.806470D-03 0.163205D-02 0.213106D-03 -0.745980D-02 - 32 0.833603D-03 0.768391D-03 -0.160229D-02 0.746288D-02 -0.212632D-03 - 33 0.000000D+00 -0.175701D-04 0.172745D-04 -0.589910D-02 0.589736D-02 - 34 -0.826199D-03 -0.771533D-03 0.159847D-02 0.698344D-04 -0.731597D-02 - 35 0.833275D-03 0.803328D-03 -0.163587D-02 0.731961D-02 -0.688006D-04 - 36 0.000000D+00 0.173671D-04 -0.163076D-04 -0.604237D-02 0.604120D-02 - 21 22 23 24 25 - 21 0.102219D+00 - 22 0.110364D-01 0.552604D-01 - 23 -0.384869D-01 0.701029D-02 0.554062D-01 - 24 -0.384935D-01 0.700885D-02 0.822638D-02 0.554107D-01 - 25 0.282739D-05 0.108423D-05 0.112916D-03 -0.113584D-03 0.114532D-01 - 26 -0.322720D-05 0.000000D+00 0.152055D-03 -0.150710D-03 0.112788D-01 - 27 0.925733D-04 0.957237D-04 0.125954D-03 0.120581D-03 -0.557886D-02 - 28 0.865188D-04 0.940555D-04 0.165092D-03 0.834552D-04 -0.575330D-02 - 29 -0.861970D-04 -0.936839D-04 -0.121701D-03 -0.126761D-03 -0.557741D-02 - 30 -0.922515D-04 -0.953522D-04 -0.825627D-04 -0.163886D-03 -0.575185D-02 - 31 0.761007D-02 -0.963821D-02 0.877885D-02 0.207543D-03 0.106064D-03 - 32 -0.760766D-02 0.963444D-02 -0.209961D-03 -0.877809D-02 0.105207D-03 - 33 0.369970D-05 0.000000D+00 -0.999342D-02 0.998988D-02 0.101653D-03 - 34 0.760631D-02 -0.963780D-02 0.874227D-02 0.247231D-03 0.280484D-03 - 35 -0.761141D-02 0.963484D-02 -0.246538D-03 -0.873840D-02 0.279627D-03 - 36 0.000000D+00 0.000000D+00 -0.100300D-01 0.100296D-01 0.276073D-03 - 26 27 28 29 30 - 26 0.122478D-01 - 27 -0.590315D-02 0.112678D-01 - 28 -0.493417D-02 0.109436D-01 0.117627D-01 - 29 -0.590258D-02 -0.597435D-02 -0.629953D-02 0.112695D-01 - 30 -0.493360D-02 -0.629865D-02 -0.548040D-02 0.109444D-01 0.117626D-01 - 31 0.429841D-03 0.123001D-04 0.336077D-03 -0.144388D-03 0.179389D-03 - 32 0.430860D-03 -0.146338D-03 0.179315D-03 0.123003D-04 0.337953D-03 - 33 0.276074D-03 0.105207D-03 0.279627D-03 0.106065D-03 0.280485D-03 - 34 -0.539125D-03 0.337953D-03 -0.481657D-03 0.179389D-03 -0.640221D-03 - 35 -0.538107D-03 0.179315D-03 -0.638419D-03 0.336077D-03 -0.481657D-03 - 36 -0.692893D-03 0.430860D-03 -0.538107D-03 0.429841D-03 -0.539125D-03 - 31 32 33 34 35 - 31 0.112695D-01 - 32 -0.597435D-02 0.112678D-01 - 33 -0.557741D-02 -0.557886D-02 0.114532D-01 - 34 0.109444D-01 -0.629865D-02 -0.575185D-02 0.117626D-01 - 35 -0.629953D-02 0.109436D-01 -0.575330D-02 -0.548040D-02 0.117627D-01 - 36 -0.590259D-02 -0.590315D-02 0.112788D-01 -0.493360D-02 -0.493417D-02 - 36 - 36 0.122478D-01 - Leave Link 716 at Sat Jun 26 10:36:21 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Red2BG is reusing G-inverse. - Internal Forces: Max 0.005883463 RMS 0.001949238 - Search for a saddle point. - Step number 1 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Second derivative matrix not updated -- analytic derivatives used. - ITU= 0 - Eigenvalues --- -0.00106 -0.00010 0.00414 0.05548 0.05636 - Eigenvalues --- 0.05659 0.05784 0.10614 0.11624 0.11934 - Eigenvalues --- 0.13168 0.13435 0.13606 0.15434 0.17526 - Eigenvalues --- 0.29763 0.29850 0.30016 0.30182 0.31701 - Eigenvalues --- 0.32244 0.33069 0.33125 0.34442 - Eigenvectors required to have negative eigenvalues: - D3 D8 D5 D7 D1 - 1 0.37764 -0.37764 0.37762 -0.37762 0.37069 - D9 D4 D11 D6 D10 - 1 -0.37069 0.16251 -0.16251 0.16249 -0.16249 - Eigenvalue 2 is -1.02D-04 should be greater than 0.000000 Eigenvector: - D8 D11 D4 D3 D7 - 1 0.29237 0.29237 0.29237 0.29237 0.29235 - D10 D6 D5 D9 D12 - 1 0.29235 0.29235 0.29235 0.28091 0.28091 - RFO step: Lambda0=6.169564503D-09 Lambda=-4.30655565D-04. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.02818970 RMS(Int)= 0.00046472 - Iteration 2 RMS(Cart)= 0.00049390 RMS(Int)= 0.00000062 - Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000061 - ITry= 1 IFail=0 DXMaxC= 7.94D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.81461 0.00056 0.00000 0.00340 0.00340 2.81801 - R2 2.08018 -0.00452 0.00000 -0.01391 -0.01391 2.06627 - R3 2.09078 -0.00386 0.00000 -0.01164 -0.01164 2.07914 - R4 2.09076 -0.00386 0.00000 -0.01317 -0.01317 2.07759 - R5 2.81461 0.00056 0.00000 0.00340 0.00340 2.81801 - R6 2.07025 -0.00588 0.00000 -0.01798 -0.01798 2.05227 - R7 2.09076 -0.00386 0.00000 -0.01162 -0.01162 2.07914 - R8 2.09078 -0.00386 0.00000 -0.01319 -0.01319 2.07759 - R9 2.08018 -0.00452 0.00000 -0.01391 -0.01391 2.06627 - A1 1.95079 -0.00006 0.00000 -0.00129 -0.00129 1.94951 - A2 1.95548 0.00038 0.00000 0.00161 0.00161 1.95709 - A3 1.95535 0.00039 0.00000 0.00118 0.00118 1.95653 - A4 1.87564 -0.00021 0.00000 -0.00184 -0.00184 1.87380 - A5 1.87567 -0.00021 0.00000 0.00066 0.00066 1.87633 - A6 1.84505 -0.00034 0.00000 -0.00041 -0.00041 1.84464 - A7 2.16808 -0.00007 0.00000 -0.00319 -0.00319 2.16489 - A8 2.05755 0.00004 0.00000 0.00160 0.00160 2.05915 - A9 2.05755 0.00004 0.00000 0.00159 0.00159 2.05915 - A10 1.95535 0.00039 0.00000 0.00174 0.00174 1.95709 - A11 1.95548 0.00038 0.00000 0.00105 0.00105 1.95653 - A12 1.95079 -0.00006 0.00000 -0.00129 -0.00129 1.94951 - A13 1.84505 -0.00034 0.00000 -0.00041 -0.00041 1.84464 - A14 1.87567 -0.00021 0.00000 -0.00187 -0.00187 1.87380 - A15 1.87564 -0.00021 0.00000 0.00069 0.00069 1.87633 - D1 -0.00111 0.00000 0.00000 -0.03404 -0.03404 -0.03515 - D2 3.14157 -0.00000 0.00000 -0.03507 -0.03507 3.10650 - D3 2.10532 -0.00005 0.00000 -0.03619 -0.03619 2.06913 - D4 -1.03519 -0.00005 0.00000 -0.03721 -0.03722 -1.07240 - D5 -2.10749 0.00004 0.00000 -0.03481 -0.03481 -2.14230 - D6 1.03519 0.00004 0.00000 -0.03584 -0.03584 0.99935 - D7 2.10749 -0.00004 0.00000 -0.03828 -0.03828 2.06921 - D8 -2.10532 0.00005 0.00000 -0.03690 -0.03690 -2.14223 - D9 0.00111 -0.00000 0.00000 -0.03619 -0.03619 -0.03508 - D10 -1.03519 -0.00004 0.00000 -0.03725 -0.03725 -1.07244 - D11 1.03518 0.00005 0.00000 -0.03588 -0.03588 0.99931 - D12 -3.14157 0.00000 0.00000 -0.03516 -0.03516 3.10646 - Item Value Threshold Converged? - Maximum Force 0.005883 0.000015 NO - RMS Force 0.001949 0.000010 NO - Maximum Displacement 0.079430 0.000060 NO - RMS Displacement 0.028133 0.000040 NO - Predicted change in Energy=-2.164185D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 10:36:21 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.324207 0.169173 0.361840 - 2 6 0 -0.060572 -0.327135 0.606409 - 3 6 0 -1.289364 0.492671 0.402098 - 4 1 0 1.324954 1.194266 -0.018628 - 5 1 0 1.936112 0.157893 1.276146 - 6 1 0 1.864518 -0.453828 -0.365239 - 7 1 0 -0.181636 -1.348585 0.954849 - 8 1 0 -1.953856 0.060527 -0.360932 - 9 1 0 -1.894853 0.565504 1.316858 - 10 1 0 -1.047916 1.511033 0.085533 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.491224 0.000000 - 3 C 2.633823 1.491226 0.000000 - 4 H 1.093423 2.150585 2.739325 0.000000 - 5 H 1.100233 2.161145 3.358531 1.767492 0.000000 - 6 H 1.099414 2.160121 3.381070 1.768470 1.753132 - 7 H 2.218742 1.086014 2.218742 3.111843 2.618696 - 8 H 3.358556 2.161146 1.100233 3.486134 4.221535 - 9 H 3.381048 2.160123 1.099413 3.542037 3.852805 - 10 H 2.739325 2.150587 1.093422 2.396185 3.486112 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.594219 0.000000 - 8 H 3.852864 2.618709 0.000000 - 9 H 4.242801 2.594205 1.753130 0.000000 - 10 H 3.542055 3.111843 1.767491 1.768471 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 6.22D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -1.316911 -0.194691 -0.000424 - 2 6 0 -0.000001 0.504948 -0.000012 - 3 6 0 1.316911 -0.194692 0.000427 - 4 1 0 -1.197550 -1.280995 -0.036068 - 5 1 0 -1.911811 0.041026 0.894586 - 6 1 0 -1.940424 0.097790 -0.857394 - 7 1 0 -0.000000 1.590962 0.000023 - 8 1 0 1.911843 0.041051 -0.894556 - 9 1 0 1.940396 0.097769 0.857424 - 10 1 0 1.197550 -1.280996 0.036037 - --------------------------------------------------------------------- - Rotational constants (GHZ): 39.0644027 8.0774091 7.2916678 - Leave Link 202 at Sat Jun 26 10:36:21 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 75.1426500002 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 10:36:21 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.99D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 10:36:21 2021, MaxMem= 3355443200 cpu: 1.2 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 10:36:21 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999999 0.000182 -0.001208 0.000000 Ang= 0.14 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.547586912081 - Leave Link 401 at Sat Jun 26 10:36:22 2021, MaxMem= 3355443200 cpu: 2.5 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.512458987903 - DIIS: error= 2.13D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.512458987903 IErMin= 1 ErrMin= 2.13D-03 - ErrMax= 2.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-03 BMatP= 1.35D-03 - IDIUse=3 WtCom= 9.79D-01 WtEn= 2.13D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.509 Goal= None Shift= 0.000 - Gap= 0.669 Goal= None Shift= 0.000 - GapD= 0.509 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=1.88D-04 MaxDP=2.21D-03 OVMax= 7.93D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -118.512986726793 Delta-E= -0.000527738890 Rises=F Damp=F - DIIS: error= 5.05D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.512986726793 IErMin= 2 ErrMin= 5.05D-04 - ErrMax= 5.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-05 BMatP= 1.35D-03 - IDIUse=3 WtCom= 9.95D-01 WtEn= 5.05D-03 - Coeff-Com: 0.673D-02 0.993D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.670D-02 0.993D+00 - Gap= 0.228 Goal= None Shift= 0.000 - Gap= 0.312 Goal= None Shift= 0.000 - RMSDP=5.85D-05 MaxDP=1.35D-03 DE=-5.28D-04 OVMax= 1.95D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -118.512989499836 Delta-E= -0.000002773043 Rises=F Damp=F - DIIS: error= 5.60D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.512989499836 IErMin= 2 ErrMin= 5.05D-04 - ErrMax= 5.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-05 BMatP= 5.57D-05 - IDIUse=3 WtCom= 9.94D-01 WtEn= 5.60D-03 - Coeff-Com: -0.335D-01 0.529D+00 0.505D+00 - Coeff-En: 0.000D+00 0.450D+00 0.550D+00 - Coeff: -0.334D-01 0.528D+00 0.505D+00 - Gap= 0.229 Goal= None Shift= 0.000 - Gap= 0.312 Goal= None Shift= 0.000 - RMSDP=2.73D-05 MaxDP=6.72D-04 DE=-2.77D-06 OVMax= 9.50D-04 - - Cycle 4 Pass 0 IDiag 1: - E= -118.513004717916 Delta-E= -0.000015218080 Rises=F Damp=F - DIIS: error= 3.55D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.513004717916 IErMin= 4 ErrMin= 3.55D-05 - ErrMax= 3.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-07 BMatP= 5.57D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.805D-02 0.811D-01 0.104D+00 0.823D+00 - Coeff: -0.805D-02 0.811D-01 0.104D+00 0.823D+00 - Gap= 0.229 Goal= None Shift= 0.000 - Gap= 0.312 Goal= None Shift= 0.000 - RMSDP=3.20D-06 MaxDP=6.43D-05 DE=-1.52D-05 OVMax= 1.35D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 5 Pass 1 IDiag 1: - E= -118.513000878212 Delta-E= 0.000003839703 Rises=F Damp=F - DIIS: error= 1.10D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.513000878212 IErMin= 1 ErrMin= 1.10D-05 - ErrMax= 1.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-08 BMatP= 2.30D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.229 Goal= None Shift= 0.000 - Gap= 0.312 Goal= None Shift= 0.000 - RMSDP=3.20D-06 MaxDP=6.43D-05 DE= 3.84D-06 OVMax= 4.88D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -118.513000883017 Delta-E= -0.000000004805 Rises=F Damp=F - DIIS: error= 1.05D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.513000883017 IErMin= 2 ErrMin= 1.05D-05 - ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-08 BMatP= 2.30D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.450D+00 0.550D+00 - Coeff: 0.450D+00 0.550D+00 - Gap= 0.229 Goal= None Shift= 0.000 - Gap= 0.312 Goal= None Shift= 0.000 - RMSDP=6.12D-07 MaxDP=2.74D-05 DE=-4.80D-09 OVMax= 2.61D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -118.513000887251 Delta-E= -0.000000004234 Rises=F Damp=F - DIIS: error= 1.81D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.513000887251 IErMin= 3 ErrMin= 1.81D-06 - ErrMax= 1.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 1.64D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.260D-01 0.132D+00 0.895D+00 - Coeff: -0.260D-01 0.132D+00 0.895D+00 - Gap= 0.229 Goal= None Shift= 0.000 - Gap= 0.312 Goal= None Shift= 0.000 - RMSDP=2.30D-07 MaxDP=4.79D-06 DE=-4.23D-09 OVMax= 1.01D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -118.513000887641 Delta-E= -0.000000000391 Rises=F Damp=F - DIIS: error= 6.30D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.513000887641 IErMin= 4 ErrMin= 6.30D-07 - ErrMax= 6.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-10 BMatP= 1.01D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.993D-01-0.702D-01 0.275D+00 0.894D+00 - Coeff: -0.993D-01-0.702D-01 0.275D+00 0.894D+00 - Gap= 0.229 Goal= None Shift= 0.000 - Gap= 0.312 Goal= None Shift= 0.000 - RMSDP=1.01D-07 MaxDP=2.52D-06 DE=-3.91D-10 OVMax= 4.68D-06 - - Cycle 9 Pass 1 IDiag 1: - E= -118.513000887709 Delta-E= -0.000000000068 Rises=F Damp=F - DIIS: error= 1.35D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.513000887709 IErMin= 5 ErrMin= 1.35D-07 - ErrMax= 1.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-12 BMatP= 1.58D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.152D-01-0.175D-01 0.908D-02 0.148D+00 0.875D+00 - Coeff: -0.152D-01-0.175D-01 0.908D-02 0.148D+00 0.875D+00 - Gap= 0.229 Goal= None Shift= 0.000 - Gap= 0.312 Goal= None Shift= 0.000 - RMSDP=1.39D-08 MaxDP=2.46D-07 DE=-6.79D-11 OVMax= 5.14D-07 - - Cycle 10 Pass 1 IDiag 1: - E= -118.513000887711 Delta-E= -0.000000000002 Rises=F Damp=F - DIIS: error= 6.66D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.513000887711 IErMin= 6 ErrMin= 6.66D-08 - ErrMax= 6.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-13 BMatP= 3.49D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.358D-02 0.685D-03-0.178D-01-0.301D-01 0.239D+00 0.805D+00 - Coeff: 0.358D-02 0.685D-03-0.178D-01-0.301D-01 0.239D+00 0.805D+00 - Gap= 0.229 Goal= None Shift= 0.000 - Gap= 0.312 Goal= None Shift= 0.000 - RMSDP=4.35D-09 MaxDP=1.21D-07 DE=-1.93D-12 OVMax= 1.86D-07 - - SCF Done: E(UB3LYP) = -118.513000888 A.U. after 10 cycles - NFock= 10 Conv=0.43D-08 -V/T= 2.0052 - = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 - = 0.00000000000 - KE= 1.179026159558D+02 PE=-4.242730827562D+02 EE= 1.127148159125D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7542, after 0.7500 - Leave Link 502 at Sat Jun 26 10:36:26 2021, MaxMem= 3355443200 cpu: 42.8 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 10:36:26 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 10:36:27 2021, MaxMem= 3355443200 cpu: 3.5 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 10:36:27 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 10:36:28 2021, MaxMem= 3355443200 cpu: 12.6 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole = 4.46031823D-07-3.25318157D-02 1.49282304D-05 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000069477 -0.000036818 0.000039702 - 2 6 0.000013533 0.000120105 -0.000040179 - 3 6 0.000057325 -0.000068103 -0.000005108 - 4 1 0.000001589 0.000088441 -0.000041287 - 5 1 0.000021356 0.000006752 0.000046585 - 6 1 0.000036517 -0.000044605 -0.000054642 - 7 1 -0.000017491 -0.000147617 0.000049879 - 8 1 -0.000022357 -0.000018414 -0.000042448 - 9 1 -0.000041052 0.000006686 0.000068249 - 10 1 0.000020057 0.000093573 -0.000020751 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000147617 RMS 0.000055870 - Leave Link 716 at Sat Jun 26 10:36:28 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000156794 RMS 0.000042015 - Search for a saddle point. - Step number 2 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 - ITU= 0 0 - Eigenvalues --- -0.00107 -0.00060 0.00414 0.05548 0.05636 - Eigenvalues --- 0.05659 0.05783 0.10614 0.11624 0.11935 - Eigenvalues --- 0.13167 0.13435 0.13606 0.15434 0.17525 - Eigenvalues --- 0.29763 0.29850 0.30017 0.30219 0.31701 - Eigenvalues --- 0.32296 0.33069 0.33150 0.34479 - Eigenvectors required to have negative eigenvalues: - D7 D8 D9 D5 D3 - 1 -0.38303 -0.38302 -0.37589 0.37211 0.37210 - D1 D10 D11 D12 D6 - 1 0.36537 -0.16793 -0.16792 -0.16078 0.15701 - Eigenvalue 2 is -5.99D-04 should be greater than 0.000000 Eigenvector: - D3 D5 D4 D6 D10 - 1 -0.29953 -0.29877 -0.29587 -0.29511 -0.28928 - D11 D1 D7 D8 D2 - 1 -0.28853 -0.28790 -0.28562 -0.28486 -0.28424 - RFO step: Lambda0=7.229136105D-11 Lambda=-5.99176123D-04. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.02738956 RMS(Int)= 0.00044079 - Iteration 2 RMS(Cart)= 0.00046266 RMS(Int)= 0.00000008 - Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 - ITry= 1 IFail=0 DXMaxC= 7.44D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.81801 -0.00000 0.00000 -0.00006 -0.00006 2.81795 - R2 2.06627 0.00010 0.00000 0.00055 0.00055 2.06682 - R3 2.07914 0.00005 0.00000 0.00107 0.00107 2.08021 - R4 2.07759 0.00008 0.00000 -0.00032 -0.00032 2.07727 - R5 2.81801 -0.00000 0.00000 -0.00006 -0.00006 2.81795 - R6 2.05227 0.00016 0.00000 0.00086 0.00086 2.05313 - R7 2.07914 0.00005 0.00000 0.00104 0.00104 2.08018 - R8 2.07759 0.00008 0.00000 -0.00028 -0.00028 2.07731 - R9 2.06627 0.00010 0.00000 0.00055 0.00055 2.06682 - A1 1.94951 0.00000 0.00000 -0.00002 -0.00002 1.94948 - A2 1.95709 -0.00001 0.00000 0.00034 0.00034 1.95743 - A3 1.95653 -0.00000 0.00000 -0.00026 -0.00026 1.95627 - A4 1.87380 0.00000 0.00000 -0.00130 -0.00130 1.87250 - A5 1.87633 -0.00000 0.00000 0.00113 0.00113 1.87746 - A6 1.84464 0.00001 0.00000 0.00011 0.00011 1.84476 - A7 2.16489 -0.00003 0.00000 -0.00028 -0.00028 2.16460 - A8 2.05915 0.00002 0.00000 0.00014 0.00014 2.05929 - A9 2.05915 0.00002 0.00000 0.00014 0.00014 2.05929 - A10 1.95709 -0.00001 0.00000 0.00030 0.00030 1.95739 - A11 1.95653 -0.00000 0.00000 -0.00022 -0.00022 1.95631 - A12 1.94951 0.00000 0.00000 -0.00003 -0.00003 1.94948 - A13 1.84464 0.00001 0.00000 0.00012 0.00012 1.84476 - A14 1.87380 0.00000 0.00000 -0.00125 -0.00125 1.87255 - A15 1.87633 -0.00000 0.00000 0.00108 0.00108 1.87741 - D1 -0.03515 -0.00001 0.00000 -0.03610 -0.03610 -0.07125 - D2 3.10650 -0.00001 0.00000 -0.03563 -0.03563 3.07087 - D3 2.06913 -0.00001 0.00000 -0.03756 -0.03756 2.03157 - D4 -1.07240 -0.00001 0.00000 -0.03709 -0.03709 -1.10949 - D5 -2.14230 -0.00000 0.00000 -0.03736 -0.03736 -2.17966 - D6 0.99935 -0.00000 0.00000 -0.03689 -0.03689 0.96247 - D7 2.06921 -0.00001 0.00000 -0.03565 -0.03565 2.03356 - D8 -2.14223 -0.00000 0.00000 -0.03545 -0.03545 -2.17767 - D9 -0.03508 -0.00001 0.00000 -0.03423 -0.03423 -0.06931 - D10 -1.07244 -0.00001 0.00000 -0.03613 -0.03613 -1.10857 - D11 0.99931 -0.00000 0.00000 -0.03592 -0.03592 0.96339 - D12 3.10646 -0.00001 0.00000 -0.03471 -0.03471 3.07175 - Item Value Threshold Converged? - Maximum Force 0.000157 0.000015 NO - RMS Force 0.000042 0.000010 NO - Maximum Displacement 0.074391 0.000060 NO - RMS Displacement 0.027394 0.000040 NO - Predicted change in Energy=-6.906062D-06 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 10:36:28 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.323731 0.167189 0.356081 - 2 6 0 -0.060623 -0.327500 0.606091 - 3 6 0 -1.288899 0.494537 0.407969 - 4 1 0 1.322782 1.179710 -0.057455 - 5 1 0 1.928757 0.189906 1.275423 - 6 1 0 1.872548 -0.477199 -0.345276 - 7 1 0 -0.181751 -1.349454 0.954441 - 8 1 0 -1.940692 0.083995 -0.378378 - 9 1 0 -1.908224 0.537642 1.315140 - 10 1 0 -1.046035 1.522692 0.124899 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.491193 0.000000 - 3 C 2.633569 1.491194 0.000000 - 4 H 1.093715 2.150764 2.739884 0.000000 - 5 H 1.100801 2.161792 3.346429 1.767337 0.000000 - 6 H 1.099245 2.159783 3.392108 1.769302 1.753526 - 7 H 2.219170 1.086467 2.219170 3.111949 2.631900 - 8 H 3.347059 2.161751 1.100781 3.457434 4.209383 - 9 H 3.391542 2.159826 1.099264 3.568707 3.852910 - 10 H 2.739821 2.150765 1.093715 2.400455 3.456791 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.582681 0.000000 - 8 H 3.854457 2.631551 0.000000 - 9 H 4.252190 2.583011 1.753526 0.000000 - 10 H 3.569139 3.111969 1.767356 1.769284 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 6.21D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -1.316784 -0.194696 -0.000817 - 2 6 0 -0.000000 0.505116 -0.000105 - 3 6 0 1.316784 -0.194697 0.000831 - 4 1 0 -1.198092 -1.279558 -0.072918 - 5 1 0 -1.896635 0.010966 0.912002 - 6 1 0 -1.954630 0.125629 -0.836810 - 7 1 0 0.000000 1.591583 0.000233 - 8 1 0 1.897443 0.012294 -0.911150 - 9 1 0 1.953892 0.124407 0.837878 - 10 1 0 1.198026 -1.279659 0.071307 - --------------------------------------------------------------------- - Rotational constants (GHZ): 39.0425768 8.0785898 7.2921298 - Leave Link 202 at Sat Jun 26 10:36:28 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 75.1374114942 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 10:36:28 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 2.99D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 10:36:28 2021, MaxMem= 3355443200 cpu: 1.1 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 10:36:29 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.999999 -0.000202 -0.001208 0.000000 Ang= -0.14 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.547461544238 - Leave Link 401 at Sat Jun 26 10:36:29 2021, MaxMem= 3355443200 cpu: 2.5 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.512522732384 - DIIS: error= 2.05D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.512522732384 IErMin= 1 ErrMin= 2.05D-03 - ErrMax= 2.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-03 BMatP= 1.11D-03 - IDIUse=3 WtCom= 9.79D-01 WtEn= 2.05D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.509 Goal= None Shift= 0.000 - Gap= 0.669 Goal= None Shift= 0.000 - GapD= 0.509 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=1.69D-04 MaxDP=2.20D-03 OVMax= 7.69D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -118.513002747591 Delta-E= -0.000480015207 Rises=F Damp=F - DIIS: error= 2.59D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.513002747591 IErMin= 2 ErrMin= 2.59D-04 - ErrMax= 2.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-06 BMatP= 1.11D-03 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.59D-03 - Coeff-Com: -0.791D-01 0.108D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.789D-01 0.108D+01 - Gap= 0.229 Goal= None Shift= 0.000 - Gap= 0.312 Goal= None Shift= 0.000 - RMSDP=2.99D-05 MaxDP=4.58D-04 DE=-4.80D-04 OVMax= 1.20D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -118.513008312742 Delta-E= -0.000005565151 Rises=F Damp=F - DIIS: error= 2.78D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.513008312742 IErMin= 3 ErrMin= 2.78D-05 - ErrMax= 2.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-07 BMatP= 8.32D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.666D-02 0.623D-01 0.944D+00 - Coeff: -0.666D-02 0.623D-01 0.944D+00 - Gap= 0.229 Goal= None Shift= 0.000 - Gap= 0.312 Goal= None Shift= 0.000 - RMSDP=4.28D-06 MaxDP=8.73D-05 DE=-5.57D-06 OVMax= 2.10D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 4 Pass 1 IDiag 1: - E= -118.513003921611 Delta-E= 0.000004391131 Rises=F Damp=F - DIIS: error= 2.94D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.513003921611 IErMin= 1 ErrMin= 2.94D-05 - ErrMax= 2.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-07 BMatP= 1.90D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.229 Goal= None Shift= 0.000 - Gap= 0.312 Goal= None Shift= 0.000 - RMSDP=4.28D-06 MaxDP=8.73D-05 DE= 4.39D-06 OVMax= 1.14D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -118.513003905465 Delta-E= 0.000000016146 Rises=F Damp=F - DIIS: error= 3.54D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -118.513003921611 IErMin= 1 ErrMin= 2.94D-05 - ErrMax= 3.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-07 BMatP= 1.90D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.542D+00 0.458D+00 - Coeff: 0.542D+00 0.458D+00 - Gap= 0.229 Goal= None Shift= 0.000 - Gap= 0.312 Goal= None Shift= 0.000 - RMSDP=1.89D-06 MaxDP=5.69D-05 DE= 1.61D-08 OVMax= 6.15D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -118.513003973845 Delta-E= -0.000000068380 Rises=F Damp=F - DIIS: error= 1.83D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.513003973845 IErMin= 3 ErrMin= 1.83D-06 - ErrMax= 1.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-10 BMatP= 1.90D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.140D+00-0.103D+00 0.124D+01 - Coeff: -0.140D+00-0.103D+00 0.124D+01 - Gap= 0.229 Goal= None Shift= 0.000 - Gap= 0.312 Goal= None Shift= 0.000 - RMSDP=2.32D-07 MaxDP=3.56D-06 DE=-6.84D-08 OVMax= 1.64D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -118.513003974152 Delta-E= -0.000000000307 Rises=F Damp=F - DIIS: error= 8.97D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.513003974152 IErMin= 4 ErrMin= 8.97D-07 - ErrMax= 8.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-10 BMatP= 4.64D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.114D+00-0.902D-01 0.547D+00 0.658D+00 - Coeff: -0.114D+00-0.902D-01 0.547D+00 0.658D+00 - Gap= 0.229 Goal= None Shift= 0.000 - Gap= 0.312 Goal= None Shift= 0.000 - RMSDP=7.25D-08 MaxDP=2.30D-06 DE=-3.07D-10 OVMax= 2.93D-06 - - Cycle 8 Pass 1 IDiag 1: - E= -118.513003974199 Delta-E= -0.000000000047 Rises=F Damp=F - DIIS: error= 2.32D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.513003974199 IErMin= 5 ErrMin= 2.32D-07 - ErrMax= 2.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-11 BMatP= 1.73D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.328D-01-0.267D-01 0.958D-01 0.263D+00 0.700D+00 - Coeff: -0.328D-01-0.267D-01 0.958D-01 0.263D+00 0.700D+00 - Gap= 0.229 Goal= None Shift= 0.000 - Gap= 0.312 Goal= None Shift= 0.000 - RMSDP=1.90D-08 MaxDP=6.12D-07 DE=-4.74D-11 OVMax= 6.96D-07 - - Cycle 9 Pass 1 IDiag 1: - E= -118.513003974203 Delta-E= -0.000000000004 Rises=F Damp=F - DIIS: error= 3.40D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.513003974203 IErMin= 6 ErrMin= 3.40D-08 - ErrMax= 3.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-13 BMatP= 1.35D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.571D-02 0.437D-02-0.333D-01-0.195D-01 0.112D+00 0.931D+00 - Coeff: 0.571D-02 0.437D-02-0.333D-01-0.195D-01 0.112D+00 0.931D+00 - Gap= 0.229 Goal= None Shift= 0.000 - Gap= 0.312 Goal= None Shift= 0.000 - RMSDP=4.36D-09 MaxDP=8.54D-08 DE=-3.52D-12 OVMax= 1.45D-07 - - SCF Done: E(UB3LYP) = -118.513003974 A.U. after 9 cycles - NFock= 9 Conv=0.44D-08 -V/T= 2.0052 - = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 - = 0.00000000000 - KE= 1.179002913101D+02 PE=-4.242608510963D+02 EE= 1.127101443178D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7542, after 0.7500 - Leave Link 502 at Sat Jun 26 10:36:34 2021, MaxMem= 3355443200 cpu: 42.9 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 10:36:34 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 10:36:34 2021, MaxMem= 3355443200 cpu: 3.4 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 10:36:34 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 10:36:35 2021, MaxMem= 3355443200 cpu: 11.8 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole = 6.84526637D-06-3.28011041D-02 1.51428124D-04 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000057982 0.000041555 -0.000021503 - 2 6 -0.000025079 -0.000219379 0.000072217 - 3 6 -0.000045797 0.000060413 -0.000007205 - 4 1 0.000011509 -0.000062920 0.000013458 - 5 1 -0.000052433 0.000018344 -0.000052675 - 6 1 -0.000038947 0.000038618 0.000041122 - 7 1 0.000017187 0.000147735 -0.000051675 - 8 1 0.000056972 0.000033663 0.000034999 - 9 1 0.000044067 -0.000002698 -0.000053774 - 10 1 -0.000025461 -0.000055331 0.000025037 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000219379 RMS 0.000063173 - Leave Link 716 at Sat Jun 26 10:36:36 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000157448 RMS 0.000041892 - Search for a saddle point. - Step number 3 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 - ITU= 0 0 0 - Eigenvalues --- -0.00107 -0.00014 0.00414 0.05548 0.05636 - Eigenvalues --- 0.05659 0.05783 0.10614 0.11624 0.11935 - Eigenvalues --- 0.13167 0.13435 0.13606 0.15434 0.17528 - Eigenvalues --- 0.29763 0.29850 0.30017 0.30216 0.31701 - Eigenvalues --- 0.32294 0.33069 0.33150 0.34480 - Eigenvectors required to have negative eigenvalues: - D8 D7 D3 D5 D9 - 1 -0.37774 -0.37773 0.37753 0.37752 -0.37080 - D1 D11 D10 D4 D6 - 1 0.37058 -0.16261 -0.16260 0.16240 0.16238 - Eigenvalue 2 is -1.41D-04 should be greater than 0.000000 Eigenvector: - D4 D3 D7 D10 D6 - 1 -0.29343 -0.29337 -0.29314 -0.29308 -0.29132 - D5 D8 D11 D2 D1 - 1 -0.29126 -0.29111 -0.29105 -0.28135 -0.28129 - RFO step: Lambda0=7.046859314D-09 Lambda=-1.48625385D-04. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.05199492 RMS(Int)= 0.00158769 - Iteration 2 RMS(Cart)= 0.00166719 RMS(Int)= 0.00000104 - Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000009 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 - ITry= 1 IFail=0 DXMaxC= 1.44D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.81795 -0.00001 0.00000 0.00012 0.00012 2.81807 - R2 2.06682 -0.00006 0.00000 -0.00011 -0.00011 2.06672 - R3 2.08021 -0.00007 0.00000 0.00101 0.00101 2.08122 - R4 2.07727 -0.00007 0.00000 -0.00168 -0.00168 2.07559 - R5 2.81795 -0.00000 0.00000 0.00013 0.00013 2.81808 - R6 2.05313 -0.00016 0.00000 -0.00071 -0.00071 2.05241 - R7 2.08018 -0.00007 0.00000 0.00105 0.00105 2.08123 - R8 2.07731 -0.00007 0.00000 -0.00172 -0.00172 2.07559 - R9 2.06682 -0.00006 0.00000 -0.00011 -0.00011 2.06671 - A1 1.94948 0.00002 0.00000 0.00007 0.00007 1.94955 - A2 1.95743 -0.00001 0.00000 0.00042 0.00042 1.95785 - A3 1.95627 -0.00001 0.00000 -0.00056 -0.00056 1.95571 - A4 1.87250 -0.00001 0.00000 -0.00254 -0.00254 1.86996 - A5 1.87746 -0.00001 0.00000 0.00202 0.00202 1.87948 - A6 1.84476 0.00002 0.00000 0.00060 0.00060 1.84536 - A7 2.16460 -0.00007 0.00000 -0.00162 -0.00162 2.16299 - A8 2.05929 0.00004 0.00000 0.00082 0.00082 2.06011 - A9 2.05929 0.00004 0.00000 0.00080 0.00080 2.06009 - A10 1.95739 -0.00001 0.00000 0.00046 0.00046 1.95785 - A11 1.95631 -0.00001 0.00000 -0.00060 -0.00060 1.95571 - A12 1.94948 0.00002 0.00000 0.00007 0.00007 1.94955 - A13 1.84476 0.00001 0.00000 0.00058 0.00058 1.84533 - A14 1.87255 -0.00001 0.00000 -0.00258 -0.00258 1.86997 - A15 1.87741 -0.00001 0.00000 0.00208 0.00208 1.87949 - D1 -0.07125 -0.00001 0.00000 -0.06581 -0.06581 -0.13706 - D2 3.07087 -0.00001 0.00000 -0.06635 -0.06635 3.00452 - D3 2.03157 -0.00001 0.00000 -0.06873 -0.06873 1.96284 - D4 -1.10949 -0.00001 0.00000 -0.06928 -0.06928 -1.17876 - D5 -2.17966 -0.00001 0.00000 -0.06806 -0.06806 -2.24772 - D6 0.96247 -0.00001 0.00000 -0.06861 -0.06861 0.89386 - D7 2.03356 -0.00001 0.00000 -0.07060 -0.07060 1.96296 - D8 -2.17767 -0.00000 0.00000 -0.06996 -0.06996 -2.24763 - D9 -0.06931 -0.00001 0.00000 -0.06765 -0.06765 -0.13696 - D10 -1.10857 -0.00001 0.00000 -0.07005 -0.07005 -1.17862 - D11 0.96339 -0.00001 0.00000 -0.06941 -0.06941 0.89397 - D12 3.07175 -0.00001 0.00000 -0.06710 -0.06710 3.00465 - Item Value Threshold Converged? - Maximum Force 0.000157 0.000015 NO - RMS Force 0.000042 0.000010 NO - Maximum Displacement 0.144088 0.000060 NO - RMS Displacement 0.052005 0.000040 NO - Predicted change in Energy=-1.202722D-05 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 10:36:36 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.322467 0.163328 0.345080 - 2 6 0 -0.060743 -0.328623 0.606927 - 3 6 0 -1.287690 0.497922 0.419075 - 4 1 0 1.318180 1.148835 -0.129102 - 5 1 0 1.914653 0.250510 1.269555 - 6 1 0 1.886079 -0.518015 -0.306458 - 7 1 0 -0.181826 -1.350163 0.955331 - 8 1 0 -1.913058 0.131216 -0.410015 - 9 1 0 -1.933528 0.485184 1.307396 - 10 1 0 -1.042941 1.541323 0.201147 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.491258 0.000000 - 3 C 2.632555 1.491263 0.000000 - 4 H 1.093660 2.150826 2.741303 0.000000 - 5 H 1.101336 2.162559 3.322579 1.766072 0.000000 - 6 H 1.098357 2.158763 3.410474 1.769846 1.753643 - 7 H 2.219450 1.086089 2.219443 3.109824 2.656335 - 8 H 3.322622 2.162566 1.101339 3.399317 4.181693 - 9 H 3.410446 2.158764 1.098355 3.616291 3.855516 - 10 H 2.741302 2.150830 1.093655 2.416196 3.399273 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.561408 0.000000 - 8 H 3.855602 2.656279 0.000000 - 9 H 4.266185 2.561427 1.753629 0.000000 - 10 H 3.616310 3.109824 1.766076 1.769848 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.18D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -1.316277 -0.194816 -0.001578 - 2 6 0 -0.000002 0.506089 0.000003 - 3 6 0 1.316276 -0.194820 0.001577 - 4 1 0 -1.199934 -1.273387 -0.140281 - 5 1 0 -1.867489 -0.046263 0.940250 - 6 1 0 -1.979053 0.174194 -0.795900 - 7 1 0 0.000008 1.592178 -0.000005 - 8 1 0 1.867541 -0.046164 -0.940206 - 9 1 0 1.979017 0.174124 0.795956 - 10 1 0 1.199931 -1.273401 0.140169 - --------------------------------------------------------------------- - Rotational constants (GHZ): 38.9938133 8.0851607 7.2957331 - Leave Link 202 at Sat Jun 26 10:36:36 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 75.1447943327 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 10:36:36 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 3.00D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 10:36:36 2021, MaxMem= 3355443200 cpu: 1.2 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 10:36:36 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.999997 0.000191 -0.002298 0.000000 Ang= 0.26 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.547568480271 - Leave Link 401 at Sat Jun 26 10:36:36 2021, MaxMem= 3355443200 cpu: 2.7 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.511272926817 - DIIS: error= 3.68D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.511272926817 IErMin= 1 ErrMin= 3.68D-03 - ErrMax= 3.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-03 BMatP= 4.02D-03 - IDIUse=3 WtCom= 9.63D-01 WtEn= 3.68D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.509 Goal= None Shift= 0.000 - Gap= 0.669 Goal= None Shift= 0.000 - GapD= 0.509 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=3.22D-04 MaxDP=4.14D-03 OVMax= 1.46D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -118.513003640141 Delta-E= -0.001730713324 Rises=F Damp=F - DIIS: error= 4.59D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.513003640141 IErMin= 2 ErrMin= 4.59D-04 - ErrMax= 4.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-05 BMatP= 4.02D-03 - IDIUse=3 WtCom= 9.95D-01 WtEn= 4.59D-03 - Coeff-Com: -0.792D-01 0.108D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.789D-01 0.108D+01 - Gap= 0.229 Goal= None Shift= 0.000 - Gap= 0.312 Goal= None Shift= 0.000 - RMSDP=5.70D-05 MaxDP=8.81D-04 DE=-1.73D-03 OVMax= 2.30D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -118.513023769973 Delta-E= -0.000020129832 Rises=F Damp=F - DIIS: error= 4.88D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.513023769973 IErMin= 3 ErrMin= 4.88D-05 - ErrMax= 4.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-07 BMatP= 2.97D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.286D-02-0.690D-01 0.107D+01 - Coeff: 0.286D-02-0.690D-01 0.107D+01 - Gap= 0.229 Goal= None Shift= 0.000 - Gap= 0.312 Goal= None Shift= 0.000 - RMSDP=6.84D-06 MaxDP=1.09D-04 DE=-2.01D-05 OVMax= 4.00D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 4 Pass 1 IDiag 1: - E= -118.513016753183 Delta-E= 0.000007016789 Rises=F Damp=F - DIIS: error= 1.79D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.513016753183 IErMin= 1 ErrMin= 1.79D-05 - ErrMax= 1.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.70D-08 BMatP= 6.70D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.229 Goal= None Shift= 0.000 - Gap= 0.312 Goal= None Shift= 0.000 - RMSDP=6.84D-06 MaxDP=1.09D-04 DE= 7.02D-06 OVMax= 7.89D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.513016761743 Delta-E= -0.000000008560 Rises=F Damp=F - DIIS: error= 1.73D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.513016761743 IErMin= 2 ErrMin= 1.73D-05 - ErrMax= 1.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-08 BMatP= 6.70D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.484D+00 0.516D+00 - Coeff: 0.484D+00 0.516D+00 - Gap= 0.229 Goal= None Shift= 0.000 - Gap= 0.312 Goal= None Shift= 0.000 - RMSDP=1.12D-06 MaxDP=4.54D-05 DE=-8.56D-09 OVMax= 4.07D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -118.513016777640 Delta-E= -0.000000015897 Rises=F Damp=F - DIIS: error= 2.65D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.513016777640 IErMin= 3 ErrMin= 2.65D-06 - ErrMax= 2.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-09 BMatP= 5.98D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.287D-01 0.921D-01 0.937D+00 - Coeff: -0.287D-01 0.921D-01 0.937D+00 - Gap= 0.229 Goal= None Shift= 0.000 - Gap= 0.312 Goal= None Shift= 0.000 - RMSDP=3.20D-07 MaxDP=5.87D-06 DE=-1.59D-08 OVMax= 2.01D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -118.513016778543 Delta-E= -0.000000000903 Rises=F Damp=F - DIIS: error= 1.13D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.513016778543 IErMin= 4 ErrMin= 1.13D-06 - ErrMax= 1.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-10 BMatP= 2.11D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.103D+00-0.767D-01 0.239D+00 0.940D+00 - Coeff: -0.103D+00-0.767D-01 0.239D+00 0.940D+00 - Gap= 0.229 Goal= None Shift= 0.000 - Gap= 0.312 Goal= None Shift= 0.000 - RMSDP=1.53D-07 MaxDP=3.13D-06 DE=-9.03D-10 OVMax= 6.44D-06 - - Cycle 8 Pass 1 IDiag 1: - E= -118.513016778680 Delta-E= -0.000000000136 Rises=F Damp=F - DIIS: error= 1.68D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.513016778680 IErMin= 5 ErrMin= 1.68D-07 - ErrMax= 1.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-12 BMatP= 3.03D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.267D-01-0.223D-01 0.472D-01 0.251D+00 0.751D+00 - Coeff: -0.267D-01-0.223D-01 0.472D-01 0.251D+00 0.751D+00 - Gap= 0.229 Goal= None Shift= 0.000 - Gap= 0.312 Goal= None Shift= 0.000 - RMSDP=1.52D-08 MaxDP=2.43D-07 DE=-1.36D-10 OVMax= 4.17D-07 - - Cycle 9 Pass 1 IDiag 1: - E= -118.513016778680 Delta-E= -0.000000000001 Rises=F Damp=F - DIIS: error= 3.61D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.513016778680 IErMin= 6 ErrMin= 3.61D-08 - ErrMax= 3.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-13 BMatP= 4.32D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.178D-02 0.729D-03-0.676D-02-0.133D-01 0.159D+00 0.859D+00 - Coeff: 0.178D-02 0.729D-03-0.676D-02-0.133D-01 0.159D+00 0.859D+00 - Gap= 0.229 Goal= None Shift= 0.000 - Gap= 0.312 Goal= None Shift= 0.000 - RMSDP=4.24D-09 MaxDP=1.04D-07 DE=-7.67D-13 OVMax= 1.45D-07 - - SCF Done: E(UB3LYP) = -118.513016779 A.U. after 9 cycles - NFock= 9 Conv=0.42D-08 -V/T= 2.0052 - = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 - = 0.00000000000 - KE= 1.179016087111D+02 PE=-4.242768481231D+02 EE= 1.127174283006D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7542, after 0.7500 - Leave Link 502 at Sat Jun 26 10:36:41 2021, MaxMem= 3355443200 cpu: 40.8 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 10:36:41 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 10:36:41 2021, MaxMem= 3355443200 cpu: 3.7 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 10:36:41 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 10:36:43 2021, MaxMem= 3355443200 cpu: 12.5 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole = 2.04900227D-06-3.36994262D-02-1.32714497D-06 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000019953 0.000000493 0.000006855 - 2 6 -0.000019990 -0.000141305 0.000047038 - 3 6 0.000018749 -0.000013661 -0.000006236 - 4 1 0.000020693 0.000041102 -0.000046761 - 5 1 -0.000043826 0.000040972 -0.000001537 - 6 1 -0.000012518 -0.000002251 -0.000009165 - 7 1 -0.000001430 -0.000018799 0.000006750 - 8 1 0.000054099 0.000024144 -0.000019708 - 9 1 0.000012125 0.000002655 0.000011929 - 10 1 -0.000007948 0.000066652 0.000010834 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000141305 RMS 0.000036956 - Leave Link 716 at Sat Jun 26 10:36:43 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000176694 RMS 0.000043859 - Search for a saddle point. - Step number 4 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 4 - ITU= 0 0 0 0 - Eigenvalues --- -0.00107 -0.00017 0.00414 0.05548 0.05636 - Eigenvalues --- 0.05659 0.05783 0.10614 0.11624 0.11935 - Eigenvalues --- 0.13167 0.13435 0.13606 0.15434 0.17528 - Eigenvalues --- 0.29763 0.29850 0.30017 0.30219 0.31701 - Eigenvalues --- 0.32299 0.33069 0.33152 0.34482 - Eigenvectors required to have negative eigenvalues: - D3 D5 D8 D7 D1 - 1 0.37778 0.37777 -0.37749 -0.37749 0.37082 - D9 D4 D6 D11 D10 - 1 -0.37056 0.16264 0.16263 -0.16236 -0.16235 - Eigenvalue 2 is -1.73D-04 should be greater than 0.000000 Eigenvector: - D7 D10 D4 D3 D8 - 1 0.29434 0.29428 0.29404 0.29399 0.29031 - D11 D6 D5 D9 D12 - 1 0.29026 0.29006 0.29000 0.28142 0.28137 - RFO step: Lambda0=5.379113669D-11 Lambda=-2.01257345D-04. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.09497551 RMS(Int)= 0.00529148 - Iteration 2 RMS(Cart)= 0.00556544 RMS(Int)= 0.00001155 - Iteration 3 RMS(Cart)= 0.00001527 RMS(Int)= 0.00000040 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 - ITry= 1 IFail=0 DXMaxC= 2.66D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.81807 -0.00002 0.00000 0.00023 0.00023 2.81830 - R2 2.06672 0.00006 0.00000 0.00065 0.00065 2.06736 - R3 2.08122 -0.00002 0.00000 0.00208 0.00208 2.08330 - R4 2.07559 0.00000 0.00000 -0.00269 -0.00269 2.07290 - R5 2.81808 -0.00002 0.00000 0.00021 0.00021 2.81829 - R6 2.05241 0.00002 0.00000 -0.00038 -0.00038 2.05203 - R7 2.08123 -0.00002 0.00000 0.00207 0.00207 2.08330 - R8 2.07559 0.00000 0.00000 -0.00269 -0.00269 2.07290 - R9 2.06671 0.00006 0.00000 0.00066 0.00066 2.06737 - A1 1.94955 0.00003 0.00000 0.00013 0.00013 1.94968 - A2 1.95785 -0.00003 0.00000 0.00070 0.00070 1.95855 - A3 1.95571 -0.00001 0.00000 -0.00097 -0.00097 1.95474 - A4 1.86996 -0.00001 0.00000 -0.00495 -0.00495 1.86501 - A5 1.87948 -0.00002 0.00000 0.00326 0.00326 1.88274 - A6 1.84536 0.00004 0.00000 0.00184 0.00184 1.84720 - A7 2.16299 -0.00018 0.00000 -0.00503 -0.00503 2.15796 - A8 2.06011 0.00009 0.00000 0.00250 0.00250 2.06261 - A9 2.06009 0.00009 0.00000 0.00253 0.00253 2.06262 - A10 1.95785 -0.00003 0.00000 0.00071 0.00071 1.95856 - A11 1.95571 -0.00001 0.00000 -0.00097 -0.00097 1.95474 - A12 1.94955 0.00003 0.00000 0.00012 0.00012 1.94967 - A13 1.84533 0.00004 0.00000 0.00188 0.00188 1.84721 - A14 1.86997 -0.00001 0.00000 -0.00496 -0.00496 1.86501 - A15 1.87949 -0.00002 0.00000 0.00325 0.00325 1.88274 - D1 -0.13706 -0.00002 0.00000 -0.12185 -0.12185 -0.25891 - D2 3.00452 -0.00002 0.00000 -0.12187 -0.12188 2.88264 - D3 1.96284 -0.00003 0.00000 -0.12763 -0.12763 1.83522 - D4 -1.17876 -0.00003 0.00000 -0.12766 -0.12766 -1.30642 - D5 -2.24772 -0.00001 0.00000 -0.12546 -0.12546 -2.37317 - D6 0.89386 -0.00001 0.00000 -0.12549 -0.12549 0.76838 - D7 1.96296 -0.00003 0.00000 -0.12794 -0.12793 1.83502 - D8 -2.24763 -0.00001 0.00000 -0.12572 -0.12572 -2.37335 - D9 -0.13696 -0.00002 0.00000 -0.12213 -0.12213 -0.25909 - D10 -1.17862 -0.00003 0.00000 -0.12791 -0.12791 -1.30653 - D11 0.89397 -0.00001 0.00000 -0.12569 -0.12569 0.76829 - D12 3.00465 -0.00002 0.00000 -0.12210 -0.12210 2.88255 - Item Value Threshold Converged? - Maximum Force 0.000177 0.000015 NO - RMS Force 0.000044 0.000010 NO - Maximum Displacement 0.266073 0.000060 NO - RMS Displacement 0.095052 0.000040 NO - Predicted change in Energy=-4.903391D-05 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 10:36:43 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.319119 0.156085 0.325211 - 2 6 0 -0.061211 -0.332537 0.608318 - 3 6 0 -1.284532 0.503626 0.439447 - 4 1 0 1.309036 1.083145 -0.255562 - 5 1 0 1.885492 0.363135 1.248095 - 6 1 0 1.910666 -0.582412 -0.229725 - 7 1 0 -0.182250 -1.353867 0.956724 - 8 1 0 -1.859335 0.224721 -0.458982 - 9 1 0 -1.976609 0.394420 1.283464 - 10 1 0 -1.038781 1.565203 0.341947 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.491379 0.000000 - 3 C 2.629227 1.491376 0.000000 - 4 H 1.094002 2.151284 2.746904 0.000000 - 5 H 1.102435 2.164007 3.274554 1.764001 0.000000 - 6 H 1.096932 2.157094 3.440431 1.771075 1.754607 - 7 H 2.221007 1.085888 2.221009 3.103644 2.703434 - 8 H 3.274483 2.164005 1.102434 3.288898 4.117888 - 9 H 3.440476 2.157090 1.096933 3.693022 3.862390 - 10 H 2.746922 2.151281 1.094005 2.470150 3.288988 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.526481 0.000000 - 8 H 3.862245 2.703475 0.000000 - 9 H 4.284256 2.526458 1.754615 0.000000 - 10 H 3.693006 3.103637 1.763998 1.771076 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 2.16D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -1.314610 -0.195166 -0.002799 - 2 6 0 0.000001 0.509106 0.000008 - 3 6 0 1.314611 -0.195164 0.002797 - 4 1 0 -1.206763 -1.252333 -0.262809 - 5 1 0 -1.810103 -0.156910 0.981268 - 6 1 0 -2.020626 0.255419 -0.711160 - 7 1 0 -0.000003 1.594994 -0.000019 - 8 1 0 1.810016 -0.157051 -0.981319 - 9 1 0 2.020685 0.255515 0.711041 - 10 1 0 1.206783 -1.252298 0.262962 - --------------------------------------------------------------------- - Rotational constants (GHZ): 38.8194639 8.1060660 7.3068384 - Leave Link 202 at Sat Jun 26 10:36:43 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 75.1571439404 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 10:36:43 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 3.02D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 10:36:43 2021, MaxMem= 3355443200 cpu: 1.2 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 10:36:43 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.999991 0.000034 -0.004240 -0.000000 Ang= 0.49 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.547655024084 - Leave Link 401 at Sat Jun 26 10:36:43 2021, MaxMem= 3355443200 cpu: 2.5 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.507224195321 - DIIS: error= 6.39D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.507224195321 IErMin= 1 ErrMin= 6.39D-03 - ErrMax= 6.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-02 BMatP= 1.34D-02 - IDIUse=3 WtCom= 9.36D-01 WtEn= 6.39D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.510 Goal= None Shift= 0.000 - Gap= 0.669 Goal= None Shift= 0.000 - GapD= 0.510 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=5.94D-04 MaxDP=7.41D-03 OVMax= 2.66D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -118.513012742525 Delta-E= -0.005788547204 Rises=F Damp=F - DIIS: error= 7.10D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.513012742525 IErMin= 2 ErrMin= 7.10D-04 - ErrMax= 7.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-04 BMatP= 1.34D-02 - IDIUse=3 WtCom= 9.93D-01 WtEn= 7.10D-03 - Coeff-Com: -0.790D-01 0.108D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.785D-01 0.108D+01 - Gap= 0.229 Goal= None Shift= 0.000 - Gap= 0.311 Goal= None Shift= 0.000 - RMSDP=1.06D-04 MaxDP=1.65D-03 DE=-5.79D-03 OVMax= 4.35D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -118.513079809633 Delta-E= -0.000067067108 Rises=F Damp=F - DIIS: error= 8.47D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.513079809633 IErMin= 3 ErrMin= 8.47D-05 - ErrMax= 8.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-06 BMatP= 1.00D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.413D-02 0.273D-01 0.977D+00 - Coeff: -0.413D-02 0.273D-01 0.977D+00 - Gap= 0.229 Goal= None Shift= 0.000 - Gap= 0.312 Goal= None Shift= 0.000 - RMSDP=1.46D-05 MaxDP=3.70D-04 DE=-6.71D-05 OVMax= 7.09D-04 - - Cycle 4 Pass 0 IDiag 1: - E= -118.513080252263 Delta-E= -0.000000442630 Rises=F Damp=F - DIIS: error= 8.54D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.513080252263 IErMin= 3 ErrMin= 8.47D-05 - ErrMax= 8.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-06 BMatP= 1.91D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.305D-02-0.573D-01 0.505D+00 0.549D+00 - Coeff: 0.305D-02-0.573D-01 0.505D+00 0.549D+00 - Gap= 0.229 Goal= None Shift= 0.000 - Gap= 0.311 Goal= None Shift= 0.000 - RMSDP=5.79D-06 MaxDP=1.78D-04 DE=-4.43D-07 OVMax= 1.94D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 5 Pass 1 IDiag 1: - E= -118.513072428745 Delta-E= 0.000007823518 Rises=F Damp=F - DIIS: error= 9.85D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.513072428745 IErMin= 1 ErrMin= 9.85D-06 - ErrMax= 9.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-08 BMatP= 3.56D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.229 Goal= None Shift= 0.000 - Gap= 0.311 Goal= None Shift= 0.000 - RMSDP=5.79D-06 MaxDP=1.78D-04 DE= 7.82D-06 OVMax= 7.15D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -118.513072440515 Delta-E= -0.000000011770 Rises=F Damp=F - DIIS: error= 8.34D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.513072440515 IErMin= 2 ErrMin= 8.34D-06 - ErrMax= 8.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-08 BMatP= 3.56D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.429D+00 0.571D+00 - Coeff: 0.429D+00 0.571D+00 - Gap= 0.229 Goal= None Shift= 0.000 - Gap= 0.311 Goal= None Shift= 0.000 - RMSDP=7.71D-07 MaxDP=2.85D-05 DE=-1.18D-08 OVMax= 2.65D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -118.513072446968 Delta-E= -0.000000006453 Rises=F Damp=F - DIIS: error= 2.91D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.513072446968 IErMin= 3 ErrMin= 2.91D-06 - ErrMax= 2.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-09 BMatP= 2.36D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.181D+00 0.113D+00 0.107D+01 - Coeff: -0.181D+00 0.113D+00 0.107D+01 - Gap= 0.229 Goal= None Shift= 0.000 - Gap= 0.311 Goal= None Shift= 0.000 - RMSDP=3.70D-07 MaxDP=7.32D-06 DE=-6.45D-09 OVMax= 2.37D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -118.513072448061 Delta-E= -0.000000001092 Rises=F Damp=F - DIIS: error= 9.53D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.513072448061 IErMin= 4 ErrMin= 9.53D-07 - ErrMax= 9.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-10 BMatP= 2.38D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.963D-01-0.144D-01 0.332D+00 0.778D+00 - Coeff: -0.963D-01-0.144D-01 0.332D+00 0.778D+00 - Gap= 0.229 Goal= None Shift= 0.000 - Gap= 0.311 Goal= None Shift= 0.000 - RMSDP=9.03D-08 MaxDP=2.11D-06 DE=-1.09D-09 OVMax= 3.00D-06 - - Cycle 9 Pass 1 IDiag 1: - E= -118.513072448118 Delta-E= -0.000000000058 Rises=F Damp=F - DIIS: error= 1.24D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.513072448118 IErMin= 5 ErrMin= 1.24D-07 - ErrMax= 1.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-12 BMatP= 1.65D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.213D-01-0.616D-02 0.623D-01 0.205D+00 0.760D+00 - Coeff: -0.213D-01-0.616D-02 0.623D-01 0.205D+00 0.760D+00 - Gap= 0.229 Goal= None Shift= 0.000 - Gap= 0.311 Goal= None Shift= 0.000 - RMSDP=1.19D-08 MaxDP=4.33D-07 DE=-5.77D-11 OVMax= 4.06D-07 - - Cycle 10 Pass 1 IDiag 1: - E= -118.513072448119 Delta-E= -0.000000000000 Rises=F Damp=F - DIIS: error= 5.69D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.513072448119 IErMin= 6 ErrMin= 5.69D-08 - ErrMax= 5.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.95D-13 BMatP= 3.87D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.302D-02-0.683D-03-0.141D-01-0.888D-02 0.277D+00 0.744D+00 - Coeff: 0.302D-02-0.683D-03-0.141D-01-0.888D-02 0.277D+00 0.744D+00 - Gap= 0.229 Goal= None Shift= 0.000 - Gap= 0.311 Goal= None Shift= 0.000 - RMSDP=4.34D-09 MaxDP=9.54D-08 DE=-3.41D-13 OVMax= 1.82D-07 - - SCF Done: E(UB3LYP) = -118.513072448 A.U. after 10 cycles - NFock= 10 Conv=0.43D-08 -V/T= 2.0052 - = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 - = 0.00000000000 - KE= 1.179012376875D+02 PE=-4.243016716011D+02 EE= 1.127302175251D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7542, after 0.7500 - Leave Link 502 at Sat Jun 26 10:36:48 2021, MaxMem= 3355443200 cpu: 43.1 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 10:36:48 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 10:36:49 2021, MaxMem= 3355443200 cpu: 3.4 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 10:36:49 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 10:36:50 2021, MaxMem= 3355443200 cpu: 12.0 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-3.04886546D-06-3.61796629D-02-1.24647484D-05 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000034761 0.000038578 0.000101263 - 2 6 -0.000059598 -0.000516018 0.000176031 - 3 6 0.000034377 -0.000036059 -0.000099509 - 4 1 0.000063206 0.000080733 -0.000138005 - 5 1 -0.000174903 0.000090469 -0.000068238 - 6 1 -0.000043853 0.000013540 -0.000046097 - 7 1 0.000007963 0.000068888 -0.000023373 - 8 1 0.000193333 0.000073767 0.000011544 - 9 1 0.000049311 0.000028626 0.000030025 - 10 1 -0.000035074 0.000157478 0.000056360 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000516018 RMS 0.000127153 - Leave Link 716 at Sat Jun 26 10:36:50 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000527363 RMS 0.000131509 - Search for a saddle point. - Step number 5 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 4 5 - ITU= 0 0 0 0 0 - Eigenvalues --- -0.00107 -0.00027 0.00414 0.05548 0.05636 - Eigenvalues --- 0.05659 0.05783 0.10614 0.11624 0.11935 - Eigenvalues --- 0.13166 0.13435 0.13606 0.15433 0.17524 - Eigenvalues --- 0.29763 0.29850 0.30016 0.30219 0.31701 - Eigenvalues --- 0.32297 0.33069 0.33152 0.34482 - Eigenvectors required to have negative eigenvalues: - D3 D5 D8 D7 D1 - 1 0.37773 0.37772 -0.37754 -0.37754 0.37077 - D9 D4 D6 D11 D10 - 1 -0.37061 0.16259 0.16259 -0.16241 -0.16240 - Eigenvalue 2 is -2.65D-04 should be greater than 0.000000 Eigenvector: - D7 D10 D4 D3 D8 - 1 0.29576 0.29573 0.29558 0.29555 0.28840 - D11 D6 D5 D9 D12 - 1 0.28837 0.28823 0.28820 0.28158 0.28155 - RFO step: Lambda0=7.953189648D-12 Lambda=-3.67237886D-04. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.650 - Iteration 1 RMS(Cart)= 0.10345702 RMS(Int)= 0.00626721 - Iteration 2 RMS(Cart)= 0.00658867 RMS(Int)= 0.00001594 - Iteration 3 RMS(Cart)= 0.00002095 RMS(Int)= 0.00000086 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 - ITry= 1 IFail=0 DXMaxC= 2.91D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.81830 -0.00007 0.00000 0.00032 0.00032 2.81861 - R2 2.06736 0.00014 0.00000 0.00124 0.00124 2.06860 - R3 2.08330 -0.00013 0.00000 0.00156 0.00156 2.08486 - R4 2.07290 -0.00001 0.00000 -0.00299 -0.00299 2.06991 - R5 2.81829 -0.00007 0.00000 0.00032 0.00032 2.81861 - R6 2.05203 -0.00007 0.00000 -0.00110 -0.00110 2.05093 - R7 2.08330 -0.00013 0.00000 0.00156 0.00156 2.08486 - R8 2.07290 -0.00001 0.00000 -0.00299 -0.00299 2.06991 - R9 2.06737 0.00014 0.00000 0.00124 0.00124 2.06860 - A1 1.94968 0.00009 0.00000 0.00018 0.00018 1.94986 - A2 1.95855 -0.00010 0.00000 0.00027 0.00026 1.95882 - A3 1.95474 -0.00002 0.00000 -0.00080 -0.00080 1.95394 - A4 1.86501 -0.00002 0.00000 -0.00573 -0.00573 1.85928 - A5 1.88274 -0.00006 0.00000 0.00238 0.00238 1.88512 - A6 1.84720 0.00012 0.00000 0.00373 0.00373 1.85093 - A7 2.15796 -0.00053 0.00000 -0.00976 -0.00976 2.14820 - A8 2.06261 0.00026 0.00000 0.00488 0.00488 2.06749 - A9 2.06262 0.00026 0.00000 0.00488 0.00488 2.06750 - A10 1.95856 -0.00010 0.00000 0.00027 0.00027 1.95882 - A11 1.95474 -0.00002 0.00000 -0.00080 -0.00080 1.95394 - A12 1.94967 0.00009 0.00000 0.00018 0.00018 1.94986 - A13 1.84721 0.00012 0.00000 0.00373 0.00373 1.85094 - A14 1.86501 -0.00002 0.00000 -0.00573 -0.00573 1.85928 - A15 1.88274 -0.00006 0.00000 0.00238 0.00238 1.88512 - D1 -0.25891 -0.00005 0.00000 -0.13284 -0.13284 -0.39175 - D2 2.88264 -0.00005 0.00000 -0.13285 -0.13285 2.74979 - D3 1.83522 -0.00008 0.00000 -0.13989 -0.13989 1.69533 - D4 -1.30642 -0.00008 0.00000 -0.13989 -0.13989 -1.44631 - D5 -2.37317 -0.00002 0.00000 -0.13548 -0.13548 -2.50865 - D6 0.76838 -0.00002 0.00000 -0.13548 -0.13548 0.63289 - D7 1.83502 -0.00008 0.00000 -0.13995 -0.13994 1.69508 - D8 -2.37335 -0.00002 0.00000 -0.13554 -0.13554 -2.50889 - D9 -0.25909 -0.00005 0.00000 -0.13290 -0.13290 -0.39199 - D10 -1.30653 -0.00008 0.00000 -0.13994 -0.13994 -1.44647 - D11 0.76829 -0.00002 0.00000 -0.13553 -0.13553 0.63275 - D12 2.88255 -0.00005 0.00000 -0.13289 -0.13290 2.74965 - Item Value Threshold Converged? - Maximum Force 0.000527 0.000015 NO - RMS Force 0.000132 0.000010 NO - Maximum Displacement 0.291364 0.000060 NO - RMS Displacement 0.103585 0.000040 NO - Predicted change in Energy=-1.219016D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 10:36:50 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.313572 0.147999 0.304075 - 2 6 0 -0.062093 -0.339987 0.610872 - 3 6 0 -1.279308 0.509000 0.461504 - 4 1 0 1.297404 0.998779 -0.384535 - 5 1 0 1.847872 0.486071 1.208185 - 6 1 0 1.936410 -0.635723 -0.140501 - 7 1 0 -0.183067 -1.360767 0.959105 - 8 1 0 -1.793987 0.335504 -0.498804 - 9 1 0 -2.019287 0.304947 1.242903 - 10 1 0 -1.035923 1.575696 0.496130 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.491545 0.000000 - 3 C 2.622619 1.491543 0.000000 - 4 H 1.094656 2.152060 2.755922 0.000000 - 5 H 1.103261 2.164976 3.215169 1.761432 0.000000 - 6 H 1.095352 2.155467 3.466070 1.771857 1.756478 - 7 H 2.223818 1.085307 2.223821 3.092672 2.756368 - 8 H 3.215073 2.164977 1.103262 3.163808 4.024874 - 9 H 3.466119 2.155462 1.095350 3.759042 3.871554 - 10 H 2.755963 2.152058 1.094658 2.559847 3.163949 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.495397 0.000000 - 8 H 3.871372 2.756428 0.000000 - 9 H 4.294905 2.495366 1.756484 0.000000 - 10 H 3.759047 3.092657 1.761428 1.771858 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 2.38D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -1.311304 -0.195886 -0.003700 - 2 6 0 0.000001 0.514870 0.000009 - 3 6 0 1.311305 -0.195884 0.003698 - 4 1 0 -1.218449 -1.215239 -0.391732 - 5 1 0 -1.741594 -0.283293 1.008424 - 6 1 0 -2.059948 0.329146 -0.606749 - 7 1 0 -0.000004 1.600177 -0.000022 - 8 1 0 1.741478 -0.283487 -1.008460 - 9 1 0 2.060013 0.329260 0.606567 - 10 1 0 1.218494 -1.215167 0.391929 - --------------------------------------------------------------------- - Rotational constants (GHZ): 38.4951367 8.1474257 7.3291242 - Leave Link 202 at Sat Jun 26 10:36:50 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 75.1865775887 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 10:36:50 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 3.11D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 10:36:50 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 10:36:50 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 0.999989 0.000007 -0.004738 -0.000000 Ang= 0.54 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.547854025720 - Leave Link 401 at Sat Jun 26 10:36:51 2021, MaxMem= 3355443200 cpu: 2.5 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.506266424331 - DIIS: error= 6.42D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.506266424331 IErMin= 1 ErrMin= 6.42D-03 - ErrMax= 6.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-02 BMatP= 1.59D-02 - IDIUse=3 WtCom= 9.36D-01 WtEn= 6.42D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.510 Goal= None Shift= 0.000 - Gap= 0.669 Goal= None Shift= 0.000 - GapD= 0.510 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=6.54D-04 MaxDP=7.78D-03 OVMax= 2.88D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -118.513134403873 Delta-E= -0.006867979542 Rises=F Damp=F - DIIS: error= 7.32D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.513134403873 IErMin= 2 ErrMin= 7.32D-04 - ErrMax= 7.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-04 BMatP= 1.59D-02 - IDIUse=3 WtCom= 9.93D-01 WtEn= 7.32D-03 - Coeff-Com: -0.790D-01 0.108D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.785D-01 0.108D+01 - Gap= 0.229 Goal= None Shift= 0.000 - Gap= 0.311 Goal= None Shift= 0.000 - RMSDP=1.17D-04 MaxDP=1.86D-03 DE=-6.87D-03 OVMax= 4.88D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -118.513213809886 Delta-E= -0.000079406012 Rises=F Damp=F - DIIS: error= 8.46D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.513213809886 IErMin= 3 ErrMin= 8.46D-05 - ErrMax= 8.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-06 BMatP= 1.18D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.390D-02 0.241D-01 0.980D+00 - Coeff: -0.390D-02 0.241D-01 0.980D+00 - Gap= 0.229 Goal= None Shift= 0.000 - Gap= 0.311 Goal= None Shift= 0.000 - RMSDP=1.61D-05 MaxDP=4.04D-04 DE=-7.94D-05 OVMax= 7.24D-04 - - Cycle 4 Pass 0 IDiag 1: - E= -118.513214307024 Delta-E= -0.000000497138 Rises=F Damp=F - DIIS: error= 8.47D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.513214307024 IErMin= 3 ErrMin= 8.46D-05 - ErrMax= 8.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-06 BMatP= 2.18D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.303D-02-0.570D-01 0.508D+00 0.546D+00 - Coeff: 0.303D-02-0.570D-01 0.508D+00 0.546D+00 - Gap= 0.229 Goal= None Shift= 0.000 - Gap= 0.311 Goal= None Shift= 0.000 - RMSDP=6.22D-06 MaxDP=1.90D-04 DE=-4.97D-07 OVMax= 2.07D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 5 Pass 1 IDiag 1: - E= -118.513205174479 Delta-E= 0.000009132545 Rises=F Damp=F - DIIS: error= 1.01D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.513205174479 IErMin= 1 ErrMin= 1.01D-05 - ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-08 BMatP= 3.86D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.229 Goal= None Shift= 0.000 - Gap= 0.311 Goal= None Shift= 0.000 - RMSDP=6.22D-06 MaxDP=1.90D-04 DE= 9.13D-06 OVMax= 7.91D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -118.513205187852 Delta-E= -0.000000013373 Rises=F Damp=F - DIIS: error= 8.81D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.513205187852 IErMin= 2 ErrMin= 8.81D-06 - ErrMax= 8.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-08 BMatP= 3.86D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.419D+00 0.581D+00 - Coeff: 0.419D+00 0.581D+00 - Gap= 0.229 Goal= None Shift= 0.000 - Gap= 0.311 Goal= None Shift= 0.000 - RMSDP=7.95D-07 MaxDP=3.12D-05 DE=-1.34D-08 OVMax= 2.79D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -118.513205194436 Delta-E= -0.000000006584 Rises=F Damp=F - DIIS: error= 3.00D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.513205194436 IErMin= 3 ErrMin= 3.00D-06 - ErrMax= 3.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-09 BMatP= 2.43D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.183D+00 0.132D+00 0.105D+01 - Coeff: -0.183D+00 0.132D+00 0.105D+01 - Gap= 0.229 Goal= None Shift= 0.000 - Gap= 0.311 Goal= None Shift= 0.000 - RMSDP=3.90D-07 MaxDP=7.30D-06 DE=-6.58D-09 OVMax= 2.34D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -118.513205195657 Delta-E= -0.000000001221 Rises=F Damp=F - DIIS: error= 9.19D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.513205195657 IErMin= 4 ErrMin= 9.19D-07 - ErrMax= 9.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-10 BMatP= 2.75D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.825D-01-0.784D-02 0.284D+00 0.806D+00 - Coeff: -0.825D-01-0.784D-02 0.284D+00 0.806D+00 - Gap= 0.229 Goal= None Shift= 0.000 - Gap= 0.311 Goal= None Shift= 0.000 - RMSDP=8.29D-08 MaxDP=1.86D-06 DE=-1.22D-09 OVMax= 2.85D-06 - - Cycle 9 Pass 1 IDiag 1: - E= -118.513205195706 Delta-E= -0.000000000049 Rises=F Damp=F - DIIS: error= 1.43D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.513205195706 IErMin= 5 ErrMin= 1.43D-07 - ErrMax= 1.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-12 BMatP= 1.36D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.132D-01-0.686D-02 0.296D-01 0.196D+00 0.794D+00 - Coeff: -0.132D-01-0.686D-02 0.296D-01 0.196D+00 0.794D+00 - Gap= 0.229 Goal= None Shift= 0.000 - Gap= 0.311 Goal= None Shift= 0.000 - RMSDP=1.44D-08 MaxDP=5.92D-07 DE=-4.91D-11 OVMax= 5.10D-07 - - Cycle 10 Pass 1 IDiag 1: - E= -118.513205195707 Delta-E= -0.000000000001 Rises=F Damp=F - DIIS: error= 7.04D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.513205195707 IErMin= 6 ErrMin= 7.04D-08 - ErrMax= 7.04D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-12 BMatP= 5.31D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.345D-02-0.199D-02-0.177D-01-0.194D-02 0.305D+00 0.713D+00 - Coeff: 0.345D-02-0.199D-02-0.177D-01-0.194D-02 0.305D+00 0.713D+00 - Gap= 0.229 Goal= None Shift= 0.000 - Gap= 0.311 Goal= None Shift= 0.000 - RMSDP=4.43D-09 MaxDP=1.27D-07 DE=-1.05D-12 OVMax= 1.94D-07 - - SCF Done: E(UB3LYP) = -118.513205196 A.U. after 10 cycles - NFock= 10 Conv=0.44D-08 -V/T= 2.0052 - = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 - = 0.00000000000 - KE= 1.179013491981D+02 PE=-4.243605675646D+02 EE= 1.127594355820D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7541, after 0.7500 - Leave Link 502 at Sat Jun 26 10:36:56 2021, MaxMem= 3355443200 cpu: 44.4 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 10:36:56 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 10:36:56 2021, MaxMem= 3355443200 cpu: 3.3 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 10:36:56 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 10:36:58 2021, MaxMem= 3355443200 cpu: 12.2 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-4.51973604D-06-3.85284858D-02-1.27770012D-05 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000096110 0.000069097 0.000295624 - 2 6 -0.000065961 -0.000562839 0.000191528 - 3 6 0.000087082 -0.000144375 -0.000268963 - 4 1 0.000082696 0.000101755 -0.000288054 - 5 1 -0.000332277 0.000093755 -0.000156151 - 6 1 0.000004698 -0.000028014 -0.000101190 - 7 1 0.000007482 0.000064700 -0.000021855 - 8 1 0.000354615 0.000096463 0.000091133 - 9 1 -0.000003417 0.000040364 0.000096484 - 10 1 -0.000038809 0.000269094 0.000161444 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000562839 RMS 0.000189192 - Leave Link 716 at Sat Jun 26 10:36:58 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000729685 RMS 0.000204727 - Search for a saddle point. - Step number 6 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 5 6 - ITU= 0 0 0 0 0 0 - Eigenvalues --- -0.00107 -0.00036 0.00414 0.05548 0.05636 - Eigenvalues --- 0.05659 0.05782 0.10614 0.11623 0.11934 - Eigenvalues --- 0.13165 0.13435 0.13605 0.15433 0.17519 - Eigenvalues --- 0.29763 0.29850 0.30015 0.30219 0.31701 - Eigenvalues --- 0.32295 0.33069 0.33152 0.34481 - Eigenvectors required to have negative eigenvalues: - D3 D5 D8 D7 D1 - 1 0.37781 0.37780 -0.37746 -0.37745 0.37085 - D9 D4 D6 D11 D10 - 1 -0.37053 0.16268 0.16267 -0.16233 -0.16232 - Eigenvalue 2 is -3.63D-04 should be greater than 0.000000 Eigenvector: - D7 D10 D4 D3 D8 - 1 -0.29741 -0.29732 -0.29706 -0.29698 -0.28634 - D11 D6 D5 D9 D12 - 1 -0.28626 -0.28601 -0.28592 -0.28209 -0.28201 - RFO step: Lambda0=2.727857816D-11 Lambda=-5.97831779D-04. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.461 - Iteration 1 RMS(Cart)= 0.10133960 RMS(Int)= 0.00599716 - Iteration 2 RMS(Cart)= 0.00629429 RMS(Int)= 0.00001427 - Iteration 3 RMS(Cart)= 0.00001853 RMS(Int)= 0.00000155 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000155 - ITry= 1 IFail=0 DXMaxC= 2.83D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.81861 -0.00019 0.00000 0.00001 0.00001 2.81862 - R2 2.06860 0.00026 0.00000 0.00193 0.00193 2.07053 - R3 2.08486 -0.00026 0.00000 0.00067 0.00067 2.08553 - R4 2.06991 0.00006 0.00000 -0.00258 -0.00258 2.06733 - R5 2.81861 -0.00019 0.00000 0.00001 0.00001 2.81862 - R6 2.05093 -0.00007 0.00000 -0.00130 -0.00130 2.04963 - R7 2.08486 -0.00026 0.00000 0.00068 0.00068 2.08554 - R8 2.06991 0.00006 0.00000 -0.00258 -0.00258 2.06733 - R9 2.06860 0.00026 0.00000 0.00193 0.00193 2.07054 - A1 1.94986 0.00011 0.00000 0.00007 0.00007 1.94993 - A2 1.95882 -0.00021 0.00000 -0.00072 -0.00072 1.95810 - A3 1.95394 0.00002 0.00000 -0.00005 -0.00005 1.95389 - A4 1.85928 0.00002 0.00000 -0.00542 -0.00542 1.85386 - A5 1.88512 -0.00012 0.00000 0.00096 0.00096 1.88608 - A6 1.85093 0.00019 0.00000 0.00519 0.00519 1.85612 - A7 2.14820 -0.00073 0.00000 -0.01255 -0.01255 2.13565 - A8 2.06749 0.00037 0.00000 0.00628 0.00628 2.07376 - A9 2.06750 0.00036 0.00000 0.00628 0.00628 2.07377 - A10 1.95882 -0.00021 0.00000 -0.00071 -0.00072 1.95811 - A11 1.95394 0.00002 0.00000 -0.00005 -0.00005 1.95389 - A12 1.94986 0.00011 0.00000 0.00007 0.00007 1.94992 - A13 1.85094 0.00019 0.00000 0.00519 0.00519 1.85613 - A14 1.85928 0.00002 0.00000 -0.00542 -0.00543 1.85385 - A15 1.88512 -0.00012 0.00000 0.00097 0.00097 1.88608 - D1 -0.39175 -0.00010 0.00000 -0.13001 -0.13002 -0.52177 - D2 2.74979 -0.00010 0.00000 -0.13007 -0.13007 2.61972 - D3 1.69533 -0.00015 0.00000 -0.13741 -0.13740 1.55793 - D4 -1.44631 -0.00015 0.00000 -0.13746 -0.13746 -1.58377 - D5 -2.50865 -0.00004 0.00000 -0.13127 -0.13127 -2.63992 - D6 0.63289 -0.00004 0.00000 -0.13133 -0.13133 0.50157 - D7 1.69508 -0.00015 0.00000 -0.13766 -0.13765 1.55742 - D8 -2.50889 -0.00004 0.00000 -0.13152 -0.13152 -2.64041 - D9 -0.39199 -0.00010 0.00000 -0.13026 -0.13026 -0.52225 - D10 -1.44647 -0.00015 0.00000 -0.13760 -0.13760 -1.58407 - D11 0.63275 -0.00004 0.00000 -0.13147 -0.13147 0.50128 - D12 2.74965 -0.00010 0.00000 -0.13021 -0.13021 2.61944 - Item Value Threshold Converged? - Maximum Force 0.000730 0.000015 NO - RMS Force 0.000205 0.000010 NO - Maximum Displacement 0.283221 0.000060 NO - RMS Displacement 0.101489 0.000040 NO - Predicted change in Energy=-2.129583D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 10:36:58 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.306509 0.140013 0.283899 - 2 6 0 -0.063206 -0.349415 0.614145 - 3 6 0 -1.272653 0.513553 0.482839 - 4 1 0 1.285742 0.904633 -0.500598 - 5 1 0 1.804338 0.603509 1.152983 - 6 1 0 1.961026 -0.670610 -0.049723 - 7 1 0 -0.184100 -1.369534 0.962193 - 8 1 0 -1.722837 0.450066 -0.522785 - 9 1 0 -2.057165 0.228434 1.189979 - 10 1 0 -1.036060 1.570868 0.646004 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.491551 0.000000 - 3 C 2.613655 1.491549 0.000000 - 4 H 1.095678 2.152893 2.768660 0.000000 - 5 H 1.103616 2.164748 3.150407 1.758962 0.000000 - 6 H 1.093986 2.154391 3.484616 1.772199 1.759100 - 7 H 2.227270 1.084618 2.227273 3.077666 2.807701 - 8 H 3.150208 2.164753 1.103619 3.042806 3.908031 - 9 H 3.484696 2.154383 1.093983 3.806616 3.879853 - 10 H 2.768772 2.152893 1.095680 2.673823 3.043136 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.472657 0.000000 - 8 H 3.879504 2.807813 0.000000 - 9 H 4.300116 2.472602 1.759106 0.000000 - 10 H 3.806676 3.077625 1.758956 1.772201 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 2.38D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -1.306821 -0.196801 -0.003969 - 2 6 0 0.000001 0.522174 0.000020 - 3 6 0 1.306822 -0.196798 0.003965 - 4 1 0 -1.235220 -1.165407 -0.511104 - 5 1 0 -1.668786 -0.409281 1.016718 - 6 1 0 -2.092462 0.385573 -0.494288 - 7 1 0 -0.000004 1.606792 -0.000044 - 8 1 0 1.668548 -0.409666 -1.016729 - 9 1 0 2.092572 0.385760 0.493885 - 10 1 0 1.235341 -1.165221 0.511470 - --------------------------------------------------------------------- - Rotational constants (GHZ): 38.0908162 8.2037076 7.3600006 - Leave Link 202 at Sat Jun 26 10:36:58 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 75.2322324276 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 10:36:58 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 3.26D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 10:36:58 2021, MaxMem= 3355443200 cpu: 1.2 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 10:36:58 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.999988 0.000026 -0.004831 -0.000000 Ang= 0.55 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.548110746901 - Leave Link 401 at Sat Jun 26 10:36:58 2021, MaxMem= 3355443200 cpu: 2.6 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.506770871319 - DIIS: error= 6.27D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.506770871319 IErMin= 1 ErrMin= 6.27D-03 - ErrMax= 6.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-02 BMatP= 1.52D-02 - IDIUse=3 WtCom= 9.37D-01 WtEn= 6.27D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.511 Goal= None Shift= 0.000 - Gap= 0.669 Goal= None Shift= 0.000 - GapD= 0.511 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=6.39D-04 MaxDP=7.72D-03 OVMax= 2.84D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -118.513341444949 Delta-E= -0.006570573630 Rises=F Damp=F - DIIS: error= 6.69D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.513341444949 IErMin= 2 ErrMin= 6.69D-04 - ErrMax= 6.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-04 BMatP= 1.52D-02 - IDIUse=3 WtCom= 9.93D-01 WtEn= 6.69D-03 - Coeff-Com: -0.790D-01 0.108D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.785D-01 0.108D+01 - Gap= 0.230 Goal= None Shift= 0.000 - Gap= 0.310 Goal= None Shift= 0.000 - RMSDP=1.15D-04 MaxDP=1.80D-03 DE=-6.57D-03 OVMax= 4.74D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -118.513417149608 Delta-E= -0.000075704659 Rises=F Damp=F - DIIS: error= 8.61D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.513417149608 IErMin= 3 ErrMin= 8.61D-05 - ErrMax= 8.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-06 BMatP= 1.12D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.299D-02 0.118D-01 0.991D+00 - Coeff: -0.299D-02 0.118D-01 0.991D+00 - Gap= 0.230 Goal= None Shift= 0.000 - Gap= 0.310 Goal= None Shift= 0.000 - RMSDP=1.55D-05 MaxDP=3.43D-04 DE=-7.57D-05 OVMax= 6.53D-04 - - Cycle 4 Pass 0 IDiag 1: - E= -118.513417599130 Delta-E= -0.000000449522 Rises=F Damp=F - DIIS: error= 8.01D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.513417599130 IErMin= 4 ErrMin= 8.01D-05 - ErrMax= 8.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-06 BMatP= 1.90D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.304D-02-0.572D-01 0.514D+00 0.540D+00 - Coeff: 0.304D-02-0.572D-01 0.514D+00 0.540D+00 - Gap= 0.230 Goal= None Shift= 0.000 - Gap= 0.310 Goal= None Shift= 0.000 - RMSDP=5.79D-06 MaxDP=1.71D-04 DE=-4.50D-07 OVMax= 1.88D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 5 Pass 1 IDiag 1: - E= -118.513414406431 Delta-E= 0.000003192699 Rises=F Damp=F - DIIS: error= 1.02D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.513414406431 IErMin= 1 ErrMin= 1.02D-05 - ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-08 BMatP= 3.29D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.230 Goal= None Shift= 0.000 - Gap= 0.310 Goal= None Shift= 0.000 - RMSDP=5.79D-06 MaxDP=1.71D-04 DE= 3.19D-06 OVMax= 8.02D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -118.513414417993 Delta-E= -0.000000011562 Rises=F Damp=F - DIIS: error= 8.39D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.513414417993 IErMin= 2 ErrMin= 8.39D-06 - ErrMax= 8.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-08 BMatP= 3.29D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.429D+00 0.571D+00 - Coeff: 0.429D+00 0.571D+00 - Gap= 0.230 Goal= None Shift= 0.000 - Gap= 0.310 Goal= None Shift= 0.000 - RMSDP=7.34D-07 MaxDP=2.84D-05 DE=-1.16D-08 OVMax= 2.51D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -118.513414423938 Delta-E= -0.000000005945 Rises=F Damp=F - DIIS: error= 2.46D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.513414423938 IErMin= 3 ErrMin= 2.46D-06 - ErrMax= 2.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-09 BMatP= 2.20D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.207D+00 0.107D+00 0.110D+01 - Coeff: -0.207D+00 0.107D+00 0.110D+01 - Gap= 0.230 Goal= None Shift= 0.000 - Gap= 0.310 Goal= None Shift= 0.000 - RMSDP=3.93D-07 MaxDP=6.02D-06 DE=-5.95D-09 OVMax= 2.12D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -118.513414425000 Delta-E= -0.000000001062 Rises=F Damp=F - DIIS: error= 6.14D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.513414425000 IErMin= 4 ErrMin= 6.14D-07 - ErrMax= 6.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.20D-11 BMatP= 2.25D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.748D-01-0.103D-01 0.258D+00 0.828D+00 - Coeff: -0.748D-01-0.103D-01 0.258D+00 0.828D+00 - Gap= 0.230 Goal= None Shift= 0.000 - Gap= 0.310 Goal= None Shift= 0.000 - RMSDP=6.44D-08 MaxDP=1.02D-06 DE=-1.06D-09 OVMax= 2.53D-06 - - Cycle 9 Pass 1 IDiag 1: - E= -118.513414425026 Delta-E= -0.000000000026 Rises=F Damp=F - DIIS: error= 9.74D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.513414425026 IErMin= 5 ErrMin= 9.74D-08 - ErrMax= 9.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-12 BMatP= 7.20D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.152D-01-0.441D-02 0.438D-01 0.208D+00 0.768D+00 - Coeff: -0.152D-01-0.441D-02 0.438D-01 0.208D+00 0.768D+00 - Gap= 0.230 Goal= None Shift= 0.000 - Gap= 0.310 Goal= None Shift= 0.000 - RMSDP=9.60D-09 MaxDP=3.09D-07 DE=-2.63D-11 OVMax= 3.23D-07 - - SCF Done: E(UB3LYP) = -118.513414425 A.U. after 9 cycles - NFock= 9 Conv=0.96D-08 -V/T= 2.0052 - = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 - = 0.00000000000 - KE= 1.179016703149D+02 PE=-4.244507830121D+02 EE= 1.128034658445D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7541, after 0.7500 - Leave Link 502 at Sat Jun 26 10:37:03 2021, MaxMem= 3355443200 cpu: 37.5 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 10:37:03 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 10:37:03 2021, MaxMem= 3355443200 cpu: 4.0 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 10:37:03 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 10:37:04 2021, MaxMem= 3355443200 cpu: 12.8 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-9.74087718D-06-3.89139380D-02-2.47211745D-05 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000146412 0.000068853 0.000464308 - 2 6 -0.000031304 -0.000262773 0.000087311 - 3 6 0.000123934 -0.000258128 -0.000399531 - 4 1 0.000075602 0.000052430 -0.000395463 - 5 1 -0.000429449 0.000038862 -0.000226345 - 6 1 0.000097602 -0.000080723 -0.000113608 - 7 1 0.000005122 0.000042713 -0.000013914 - 8 1 0.000444028 0.000076087 0.000187599 - 9 1 -0.000104369 0.000027400 0.000132327 - 10 1 -0.000034754 0.000295280 0.000277314 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000464308 RMS 0.000218070 - Leave Link 716 at Sat Jun 26 10:37:05 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000604088 RMS 0.000225062 - Search for a saddle point. - Step number 7 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 6 7 - ITU= 0 0 0 0 0 0 0 - Eigenvalues --- -0.00107 -0.00029 0.00414 0.05548 0.05635 - Eigenvalues --- 0.05659 0.05783 0.10614 0.11623 0.11934 - Eigenvalues --- 0.13165 0.13435 0.13606 0.15433 0.17520 - Eigenvalues --- 0.29763 0.29850 0.30017 0.30219 0.31701 - Eigenvalues --- 0.32297 0.33069 0.33152 0.34482 - Eigenvectors required to have negative eigenvalues: - D3 D5 D8 D7 D1 - 1 0.37823 0.37820 -0.37706 -0.37704 0.37125 - D9 D4 D6 D11 D10 - 1 -0.37013 0.16310 0.16306 -0.16193 -0.16191 - Eigenvalue 2 is -2.92D-04 should be greater than 0.000000 Eigenvector: - D7 D10 D4 D3 D8 - 1 -0.29886 -0.29860 -0.29771 -0.29745 -0.28521 - D11 D6 D5 D9 D12 - 1 -0.28495 -0.28407 -0.28381 -0.28311 -0.28285 - RFO step: Lambda0=1.607724671D-09 Lambda=-6.83213355D-04. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.457 - Iteration 1 RMS(Cart)= 0.10060356 RMS(Int)= 0.00589522 - Iteration 2 RMS(Cart)= 0.00617566 RMS(Int)= 0.00001360 - Iteration 3 RMS(Cart)= 0.00001740 RMS(Int)= 0.00000233 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000233 - ITry= 1 IFail=0 DXMaxC= 2.76D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.81862 -0.00028 0.00000 -0.00059 -0.00059 2.81804 - R2 2.07053 0.00032 0.00000 0.00259 0.00259 2.07312 - R3 2.08553 -0.00036 0.00000 -0.00023 -0.00023 2.08530 - R4 2.06733 0.00015 0.00000 -0.00202 -0.00202 2.06532 - R5 2.81862 -0.00028 0.00000 -0.00059 -0.00059 2.81803 - R6 2.04963 -0.00005 0.00000 -0.00129 -0.00129 2.04834 - R7 2.08554 -0.00036 0.00000 -0.00021 -0.00021 2.08532 - R8 2.06733 0.00015 0.00000 -0.00203 -0.00203 2.06529 - R9 2.07054 0.00032 0.00000 0.00259 0.00259 2.07313 - A1 1.94993 0.00008 0.00000 -0.00011 -0.00011 1.94981 - A2 1.95810 -0.00029 0.00000 -0.00189 -0.00189 1.95621 - A3 1.95389 0.00009 0.00000 0.00095 0.00095 1.95484 - A4 1.85386 0.00007 0.00000 -0.00476 -0.00477 1.84910 - A5 1.88608 -0.00015 0.00000 -0.00036 -0.00036 1.88572 - A6 1.85612 0.00020 0.00000 0.00621 0.00620 1.86233 - A7 2.13565 -0.00060 0.00000 -0.01308 -0.01308 2.12257 - A8 2.07376 0.00030 0.00000 0.00654 0.00654 2.08030 - A9 2.07377 0.00030 0.00000 0.00654 0.00654 2.08031 - A10 1.95811 -0.00030 0.00000 -0.00188 -0.00188 1.95622 - A11 1.95389 0.00010 0.00000 0.00094 0.00094 1.95482 - A12 1.94992 0.00008 0.00000 -0.00011 -0.00011 1.94981 - A13 1.85613 0.00020 0.00000 0.00622 0.00622 1.86235 - A14 1.85385 0.00007 0.00000 -0.00479 -0.00479 1.84906 - A15 1.88608 -0.00015 0.00000 -0.00034 -0.00034 1.88574 - D1 -0.52177 -0.00015 0.00000 -0.12879 -0.12879 -0.65056 - D2 2.61972 -0.00015 0.00000 -0.12901 -0.12901 2.49071 - D3 1.55793 -0.00020 0.00000 -0.13624 -0.13624 1.42169 - D4 -1.58377 -0.00020 0.00000 -0.13646 -0.13646 -1.72023 - D5 -2.63992 -0.00007 0.00000 -0.12892 -0.12892 -2.76885 - D6 0.50157 -0.00007 0.00000 -0.12914 -0.12914 0.37242 - D7 1.55742 -0.00020 0.00000 -0.13730 -0.13730 1.42012 - D8 -2.64041 -0.00007 0.00000 -0.12997 -0.12997 -2.77039 - D9 -0.52225 -0.00015 0.00000 -0.12982 -0.12983 -0.65208 - D10 -1.58407 -0.00020 0.00000 -0.13708 -0.13708 -1.72115 - D11 0.50128 -0.00007 0.00000 -0.12975 -0.12975 0.37153 - D12 2.61944 -0.00015 0.00000 -0.12960 -0.12961 2.48983 - Item Value Threshold Converged? - Maximum Force 0.000604 0.000015 NO - RMS Force 0.000225 0.000010 NO - Maximum Displacement 0.275948 0.000060 NO - RMS Displacement 0.100764 0.000040 NO - Predicted change in Energy=-2.684092D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 10:37:05 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.298597 0.132115 0.264299 - 2 6 0 -0.064339 -0.359125 0.617696 - 3 6 0 -1.265202 0.517641 0.503687 - 4 1 0 1.276210 0.801237 -0.604773 - 5 1 0 1.755109 0.714027 1.083248 - 6 1 0 1.984863 -0.688875 0.041843 - 7 1 0 -0.185135 -1.378552 0.965682 - 8 1 0 -1.646150 0.566981 -0.530803 - 9 1 0 -2.091037 0.163898 1.126027 - 10 1 0 -1.041322 1.552173 0.792029 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.491241 0.000000 - 3 C 2.603652 1.491238 0.000000 - 4 H 1.097047 2.153588 2.787093 0.000000 - 5 H 1.103496 2.163050 3.081678 1.756806 0.000000 - 6 H 1.092919 2.153966 3.497414 1.772212 1.762227 - 7 H 2.230586 1.083936 2.230590 3.058323 2.856091 - 8 H 3.081044 2.163065 1.103506 2.932667 3.767672 - 9 H 3.497600 2.153940 1.092906 3.839300 3.885526 - 10 H 2.787523 2.153590 1.097051 2.808187 2.933824 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.457239 0.000000 - 8 H 3.884502 2.856420 0.000000 - 9 H 4.302980 2.457097 1.762239 0.000000 - 10 H 3.839644 3.058163 1.756789 1.772221 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 2.41D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -1.301819 -0.197673 -0.003589 - 2 6 0 0.000001 0.529686 0.000065 - 3 6 0 1.301823 -0.197664 0.003572 - 4 1 0 -1.258901 -1.103597 -0.620818 - 5 1 0 -1.592661 -0.532732 1.006782 - 6 1 0 -2.118583 0.426486 -0.374793 - 7 1 0 -0.000008 1.613622 -0.000132 - 8 1 0 1.591912 -0.533907 -1.006633 - 9 1 0 2.118842 0.426929 0.373449 - 10 1 0 1.259367 -1.102896 0.621855 - --------------------------------------------------------------------- - Rotational constants (GHZ): 37.6843736 8.2671070 7.3955557 - Leave Link 202 at Sat Jun 26 10:37:05 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 75.2911517384 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 10:37:05 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 3.46D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 10:37:05 2021, MaxMem= 3355443200 cpu: 1.1 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 10:37:05 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.999987 0.000108 -0.005007 -0.000000 Ang= 0.57 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.548393764388 - Leave Link 401 at Sat Jun 26 10:37:05 2021, MaxMem= 3355443200 cpu: 2.5 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.507131529730 - DIIS: error= 6.22D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.507131529730 IErMin= 1 ErrMin= 6.22D-03 - ErrMax= 6.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-02 BMatP= 1.50D-02 - IDIUse=3 WtCom= 9.38D-01 WtEn= 6.22D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.512 Goal= None Shift= 0.000 - Gap= 0.669 Goal= None Shift= 0.000 - GapD= 0.512 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=6.24D-04 MaxDP=7.62D-03 OVMax= 2.87D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -118.513579177140 Delta-E= -0.006447647410 Rises=F Damp=F - DIIS: error= 6.66D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.513579177140 IErMin= 2 ErrMin= 6.66D-04 - ErrMax= 6.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-04 BMatP= 1.50D-02 - IDIUse=3 WtCom= 9.93D-01 WtEn= 6.66D-03 - Coeff-Com: -0.789D-01 0.108D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.784D-01 0.108D+01 - Gap= 0.231 Goal= None Shift= 0.000 - Gap= 0.309 Goal= None Shift= 0.000 - RMSDP=1.11D-04 MaxDP=1.65D-03 DE=-6.45D-03 OVMax= 4.46D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -118.513653093484 Delta-E= -0.000073916344 Rises=F Damp=F - DIIS: error= 9.14D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.513653093484 IErMin= 3 ErrMin= 9.14D-05 - ErrMax= 9.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-06 BMatP= 1.10D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.321D-02 0.148D-01 0.988D+00 - Coeff: -0.321D-02 0.148D-01 0.988D+00 - Gap= 0.230 Goal= None Shift= 0.000 - Gap= 0.309 Goal= None Shift= 0.000 - RMSDP=1.51D-05 MaxDP=2.89D-04 DE=-7.39D-05 OVMax= 6.00D-04 - - Cycle 4 Pass 0 IDiag 1: - E= -118.513653532903 Delta-E= -0.000000439419 Rises=F Damp=F - DIIS: error= 8.57D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.513653532903 IErMin= 4 ErrMin= 8.57D-05 - ErrMax= 8.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-06 BMatP= 1.88D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.294D-02-0.558D-01 0.509D+00 0.544D+00 - Coeff: 0.294D-02-0.558D-01 0.509D+00 0.544D+00 - Gap= 0.231 Goal= None Shift= 0.000 - Gap= 0.309 Goal= None Shift= 0.000 - RMSDP=5.61D-06 MaxDP=1.50D-04 DE=-4.39D-07 OVMax= 1.80D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 5 Pass 1 IDiag 1: - E= -118.513659927891 Delta-E= -0.000006394988 Rises=F Damp=F - DIIS: error= 1.09D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.513659927891 IErMin= 1 ErrMin= 1.09D-05 - ErrMax= 1.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-08 BMatP= 3.50D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.231 Goal= None Shift= 0.000 - Gap= 0.309 Goal= None Shift= 0.000 - RMSDP=5.61D-06 MaxDP=1.50D-04 DE=-6.39D-06 OVMax= 8.45D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -118.513659938728 Delta-E= -0.000000010837 Rises=F Damp=F - DIIS: error= 9.06D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.513659938728 IErMin= 2 ErrMin= 9.06D-06 - ErrMax= 9.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-08 BMatP= 3.50D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.451D+00 0.549D+00 - Coeff: 0.451D+00 0.549D+00 - Gap= 0.231 Goal= None Shift= 0.000 - Gap= 0.309 Goal= None Shift= 0.000 - RMSDP=7.65D-07 MaxDP=2.86D-05 DE=-1.08D-08 OVMax= 2.44D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -118.513659945712 Delta-E= -0.000000006983 Rises=F Damp=F - DIIS: error= 2.41D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.513659945712 IErMin= 3 ErrMin= 2.41D-06 - ErrMax= 2.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-09 BMatP= 2.60D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.189D+00 0.688D-01 0.112D+01 - Coeff: -0.189D+00 0.688D-01 0.112D+01 - Gap= 0.231 Goal= None Shift= 0.000 - Gap= 0.309 Goal= None Shift= 0.000 - RMSDP=4.03D-07 MaxDP=6.50D-06 DE=-6.98D-09 OVMax= 1.88D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -118.513659946673 Delta-E= -0.000000000961 Rises=F Damp=F - DIIS: error= 8.08D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.513659946673 IErMin= 4 ErrMin= 8.08D-07 - ErrMax= 8.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-10 BMatP= 1.96D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.851D-01-0.233D-01 0.308D+00 0.801D+00 - Coeff: -0.851D-01-0.233D-01 0.308D+00 0.801D+00 - Gap= 0.231 Goal= None Shift= 0.000 - Gap= 0.309 Goal= None Shift= 0.000 - RMSDP=8.87D-08 MaxDP=1.42D-06 DE=-9.61D-10 OVMax= 3.44D-06 - - Cycle 9 Pass 1 IDiag 1: - E= -118.513659946713 Delta-E= -0.000000000040 Rises=F Damp=F - DIIS: error= 1.40D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.513659946713 IErMin= 5 ErrMin= 1.40D-07 - ErrMax= 1.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-12 BMatP= 1.07D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.218D-01-0.739D-02 0.707D-01 0.222D+00 0.736D+00 - Coeff: -0.218D-01-0.739D-02 0.707D-01 0.222D+00 0.736D+00 - Gap= 0.231 Goal= None Shift= 0.000 - Gap= 0.309 Goal= None Shift= 0.000 - RMSDP=1.08D-08 MaxDP=2.42D-07 DE=-4.03D-11 OVMax= 4.07D-07 - - Cycle 10 Pass 1 IDiag 1: - E= -118.513659946714 Delta-E= -0.000000000001 Rises=F Damp=F - DIIS: error= 5.77D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.513659946714 IErMin= 6 ErrMin= 5.77D-08 - ErrMax= 5.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.61D-13 BMatP= 3.22D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.371D-02 0.358D-03-0.169D-01-0.232D-01 0.304D+00 0.732D+00 - Coeff: 0.371D-02 0.358D-03-0.169D-01-0.232D-01 0.304D+00 0.732D+00 - Gap= 0.231 Goal= None Shift= 0.000 - Gap= 0.309 Goal= None Shift= 0.000 - RMSDP=4.18D-09 MaxDP=1.04D-07 DE=-1.08D-12 OVMax= 2.06D-07 - - SCF Done: E(UB3LYP) = -118.513659947 A.U. after 10 cycles - NFock= 10 Conv=0.42D-08 -V/T= 2.0052 - = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 - = 0.00000000000 - KE= 1.179025269510D+02 PE=-4.245664803700D+02 EE= 1.128591417339D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7541, after 0.7500 - Leave Link 502 at Sat Jun 26 10:37:10 2021, MaxMem= 3355443200 cpu: 43.2 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 10:37:10 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 10:37:10 2021, MaxMem= 3355443200 cpu: 3.0 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 10:37:11 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 10:37:12 2021, MaxMem= 3355443200 cpu: 12.8 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-2.80640820D-05-3.71314501D-02-7.09422480D-05 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000131773 0.000069074 0.000507187 - 2 6 0.000020697 0.000197033 -0.000079020 - 3 6 0.000107478 -0.000282743 -0.000436718 - 4 1 0.000056193 -0.000050759 -0.000388557 - 5 1 -0.000396868 -0.000052667 -0.000237101 - 6 1 0.000184808 -0.000112007 -0.000082863 - 7 1 0.000000651 -0.000000694 0.000002976 - 8 1 0.000398000 0.000017201 0.000252426 - 9 1 -0.000199887 0.000005068 0.000124345 - 10 1 -0.000039300 0.000210495 0.000337326 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000507187 RMS 0.000221462 - Leave Link 716 at Sat Jun 26 10:37:12 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000373442 RMS 0.000191377 - Search for a saddle point. - Step number 8 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 7 8 - ITU= 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00107 -0.00002 0.00414 0.05549 0.05635 - Eigenvalues --- 0.05659 0.05783 0.10614 0.11623 0.11934 - Eigenvalues --- 0.13167 0.13435 0.13612 0.15433 0.17523 - Eigenvalues --- 0.29763 0.29850 0.30027 0.30219 0.31701 - Eigenvalues --- 0.32299 0.33069 0.33152 0.34482 - Eigenvectors required to have negative eigenvalues: - D3 D5 D8 D7 D1 - 1 0.37988 0.37977 -0.37547 -0.37537 0.37281 - D9 D4 D6 D11 D10 - 1 -0.36855 0.16475 0.16464 -0.16034 -0.16024 - Eigenvalue 2 is -1.87D-05 should be greater than 0.000000 Eigenvector: - D7 D10 D4 D3 D8 - 1 0.30082 0.30009 0.29633 0.29560 0.28613 - D9 D11 D12 D6 D2 - 1 0.28588 0.28541 0.28516 0.28173 0.28155 - RFO step: Lambda0=3.713121063D-08 Lambda=-5.37449264D-04. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.459 - Iteration 1 RMS(Cart)= 0.10222557 RMS(Int)= 0.00607966 - Iteration 2 RMS(Cart)= 0.00635819 RMS(Int)= 0.00001433 - Iteration 3 RMS(Cart)= 0.00001826 RMS(Int)= 0.00000249 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000249 - ITry= 1 IFail=0 DXMaxC= 2.73D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.81804 -0.00026 0.00000 -0.00106 -0.00106 2.81698 - R2 2.07312 0.00028 0.00000 0.00296 0.00296 2.07608 - R3 2.08530 -0.00037 0.00000 -0.00091 -0.00091 2.08439 - R4 2.06532 0.00022 0.00000 -0.00145 -0.00145 2.06387 - R5 2.81803 -0.00027 0.00000 -0.00107 -0.00107 2.81696 - R6 2.04834 0.00000 0.00000 -0.00102 -0.00102 2.04732 - R7 2.08532 -0.00037 0.00000 -0.00086 -0.00086 2.08446 - R8 2.06529 0.00022 0.00000 -0.00151 -0.00151 2.06378 - R9 2.07313 0.00028 0.00000 0.00298 0.00298 2.07611 - A1 1.94981 0.00003 0.00000 -0.00017 -0.00018 1.94964 - A2 1.95621 -0.00028 0.00000 -0.00266 -0.00267 1.95354 - A3 1.95484 0.00015 0.00000 0.00163 0.00163 1.95647 - A4 1.84910 0.00012 0.00000 -0.00384 -0.00385 1.84525 - A5 1.88572 -0.00016 0.00000 -0.00139 -0.00139 1.88433 - A6 1.86233 0.00014 0.00000 0.00645 0.00645 1.86878 - A7 2.12257 -0.00018 0.00000 -0.01099 -0.01099 2.11157 - A8 2.08030 0.00009 0.00000 0.00549 0.00549 2.08579 - A9 2.08031 0.00009 0.00000 0.00550 0.00550 2.08582 - A10 1.95622 -0.00028 0.00000 -0.00263 -0.00264 1.95359 - A11 1.95482 0.00015 0.00000 0.00158 0.00158 1.95640 - A12 1.94981 0.00003 0.00000 -0.00016 -0.00016 1.94965 - A13 1.86235 0.00015 0.00000 0.00651 0.00650 1.86885 - A14 1.84906 0.00012 0.00000 -0.00396 -0.00397 1.84509 - A15 1.88574 -0.00016 0.00000 -0.00132 -0.00132 1.88442 - D1 -0.65056 -0.00017 0.00000 -0.12974 -0.12974 -0.78030 - D2 2.49071 -0.00017 0.00000 -0.13055 -0.13055 2.36016 - D3 1.42169 -0.00019 0.00000 -0.13656 -0.13656 1.28513 - D4 -1.72023 -0.00018 0.00000 -0.13737 -0.13736 -1.85759 - D5 -2.76885 -0.00009 0.00000 -0.12898 -0.12898 -2.89783 - D6 0.37242 -0.00009 0.00000 -0.12979 -0.12979 0.24263 - D7 1.42012 -0.00018 0.00000 -0.14097 -0.14096 1.27916 - D8 -2.77039 -0.00009 0.00000 -0.13334 -0.13333 -2.90372 - D9 -0.65208 -0.00016 0.00000 -0.13403 -0.13404 -0.78612 - D10 -1.72115 -0.00019 0.00000 -0.14016 -0.14015 -1.86130 - D11 0.37153 -0.00009 0.00000 -0.13253 -0.13253 0.23900 - D12 2.48983 -0.00017 0.00000 -0.13322 -0.13323 2.35661 - Item Value Threshold Converged? - Maximum Force 0.000373 0.000015 NO - RMS Force 0.000191 0.000010 NO - Maximum Displacement 0.272753 0.000060 NO - RMS Displacement 0.102385 0.000040 NO - Predicted change in Energy=-2.479172D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 10:37:12 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.290795 0.124240 0.244593 - 2 6 0 -0.065197 -0.367123 0.621389 - 3 6 0 -1.257885 0.521806 0.524418 - 4 1 0 1.271338 0.687389 -0.698505 - 5 1 0 1.701973 0.817012 0.998012 - 6 1 0 2.007771 -0.692249 0.134641 - 7 1 0 -0.185822 -1.385811 0.969922 - 8 1 0 -1.564511 0.687124 -0.522181 - 9 1 0 -2.121551 0.109202 1.050284 - 10 1 0 -1.055318 1.519929 0.936364 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.490680 0.000000 - 3 C 2.594635 1.490672 0.000000 - 4 H 1.098613 2.154169 2.814237 0.000000 - 5 H 1.103013 2.160303 3.012008 1.755112 0.000000 - 6 H 1.092153 2.154025 3.505761 1.771967 1.765443 - 7 H 2.233104 1.083398 2.233113 3.033995 2.901204 - 8 H 3.009578 2.160355 1.103050 2.841326 3.605243 - 9 H 3.506204 2.153933 1.092106 3.860604 3.888838 - 10 H 2.816158 2.154186 1.098628 2.962980 2.846146 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.447564 0.000000 - 8 H 3.885265 2.902450 0.000000 - 9 H 4.304883 2.447155 1.765484 0.000000 - 10 H 3.862513 3.033229 1.755049 1.771999 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 2.49D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -1.297308 -0.198282 -0.002682 - 2 6 0 0.000003 0.535955 0.000233 - 3 6 0 1.297322 -0.198253 0.002612 - 4 1 0 -1.292142 -1.029473 -0.721046 - 5 1 0 -1.515795 -0.652475 0.978445 - 6 1 0 -2.138057 0.454069 -0.248397 - 7 1 0 -0.000020 1.619352 -0.000440 - 8 1 0 1.512980 -0.656856 -0.977131 - 9 1 0 2.138686 0.455207 0.243010 - 10 1 0 1.294245 -1.026342 0.724584 - --------------------------------------------------------------------- - Rotational constants (GHZ): 37.3537945 8.3251594 7.4287169 - Leave Link 202 at Sat Jun 26 10:37:12 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 75.3513739343 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 10:37:12 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 3.66D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 10:37:12 2021, MaxMem= 3355443200 cpu: 1.0 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 10:37:12 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 0.999986 0.000449 -0.005249 -0.000002 Ang= 0.60 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.548659120465 - Leave Link 401 at Sat Jun 26 10:37:13 2021, MaxMem= 3355443200 cpu: 2.6 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.507171749027 - DIIS: error= 6.42D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.507171749027 IErMin= 1 ErrMin= 6.42D-03 - ErrMax= 6.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-02 BMatP= 1.54D-02 - IDIUse=3 WtCom= 9.36D-01 WtEn= 6.42D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.513 Goal= None Shift= 0.000 - Gap= 0.670 Goal= None Shift= 0.000 - GapD= 0.513 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=6.18D-04 MaxDP=7.52D-03 OVMax= 3.00D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -118.513803271976 Delta-E= -0.006631522948 Rises=F Damp=F - DIIS: error= 7.39D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.513803271976 IErMin= 2 ErrMin= 7.39D-04 - ErrMax= 7.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-04 BMatP= 1.54D-02 - IDIUse=3 WtCom= 9.93D-01 WtEn= 7.39D-03 - Coeff-Com: -0.788D-01 0.108D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.782D-01 0.108D+01 - Gap= 0.231 Goal= None Shift= 0.000 - Gap= 0.308 Goal= None Shift= 0.000 - RMSDP=1.08D-04 MaxDP=1.48D-03 DE=-6.63D-03 OVMax= 4.15D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -118.513878829612 Delta-E= -0.000075557636 Rises=F Damp=F - DIIS: error= 9.89D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.513878829612 IErMin= 3 ErrMin= 9.89D-05 - ErrMax= 9.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-06 BMatP= 1.13D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.474D-02 0.360D-01 0.969D+00 - Coeff: -0.474D-02 0.360D-01 0.969D+00 - Gap= 0.231 Goal= None Shift= 0.000 - Gap= 0.308 Goal= None Shift= 0.000 - RMSDP=1.51D-05 MaxDP=2.76D-04 DE=-7.56D-05 OVMax= 5.78D-04 - - Cycle 4 Pass 0 IDiag 1: - E= -118.513879286939 Delta-E= -0.000000457327 Rises=F Damp=F - DIIS: error= 9.48D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.513879286939 IErMin= 4 ErrMin= 9.48D-05 - ErrMax= 9.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-06 BMatP= 2.20D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.275D-02-0.534D-01 0.499D+00 0.552D+00 - Coeff: 0.275D-02-0.534D-01 0.499D+00 0.552D+00 - Gap= 0.231 Goal= None Shift= 0.000 - Gap= 0.308 Goal= None Shift= 0.000 - RMSDP=5.89D-06 MaxDP=1.45D-04 DE=-4.57D-07 OVMax= 1.93D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 5 Pass 1 IDiag 1: - E= -118.513879916284 Delta-E= -0.000000629345 Rises=F Damp=F - DIIS: error= 1.11D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.513879916284 IErMin= 1 ErrMin= 1.11D-05 - ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-08 BMatP= 3.82D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.231 Goal= None Shift= 0.000 - Gap= 0.308 Goal= None Shift= 0.000 - RMSDP=5.89D-06 MaxDP=1.45D-04 DE=-6.29D-07 OVMax= 8.51D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -118.513879926872 Delta-E= -0.000000010588 Rises=F Damp=F - DIIS: error= 9.44D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.513879926872 IErMin= 2 ErrMin= 9.44D-06 - ErrMax= 9.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-08 BMatP= 3.82D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.456D+00 0.544D+00 - Coeff: 0.456D+00 0.544D+00 - Gap= 0.231 Goal= None Shift= 0.000 - Gap= 0.308 Goal= None Shift= 0.000 - RMSDP=7.97D-07 MaxDP=2.98D-05 DE=-1.06D-08 OVMax= 2.49D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -118.513879934626 Delta-E= -0.000000007754 Rises=F Damp=F - DIIS: error= 2.47D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.513879934626 IErMin= 3 ErrMin= 2.47D-06 - ErrMax= 2.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-09 BMatP= 2.90D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.149D+00 0.702D-01 0.108D+01 - Coeff: -0.149D+00 0.702D-01 0.108D+01 - Gap= 0.231 Goal= None Shift= 0.000 - Gap= 0.308 Goal= None Shift= 0.000 - RMSDP=4.03D-07 MaxDP=7.65D-06 DE=-7.75D-09 OVMax= 1.63D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -118.513879935536 Delta-E= -0.000000000910 Rises=F Damp=F - DIIS: error= 1.12D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.513879935536 IErMin= 4 ErrMin= 1.12D-06 - ErrMax= 1.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-10 BMatP= 1.93D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.948D-01-0.382D-01 0.335D+00 0.798D+00 - Coeff: -0.948D-01-0.382D-01 0.335D+00 0.798D+00 - Gap= 0.231 Goal= None Shift= 0.000 - Gap= 0.308 Goal= None Shift= 0.000 - RMSDP=1.19D-07 MaxDP=2.32D-06 DE=-9.10D-10 OVMax= 4.26D-06 - - Cycle 9 Pass 1 IDiag 1: - E= -118.513879935606 Delta-E= -0.000000000070 Rises=F Damp=F - DIIS: error= 1.55D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.513879935606 IErMin= 5 ErrMin= 1.55D-07 - ErrMax= 1.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-12 BMatP= 1.83D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.271D-01-0.129D-01 0.857D-01 0.245D+00 0.710D+00 - Coeff: -0.271D-01-0.129D-01 0.857D-01 0.245D+00 0.710D+00 - Gap= 0.231 Goal= None Shift= 0.000 - Gap= 0.308 Goal= None Shift= 0.000 - RMSDP=1.26D-08 MaxDP=2.92D-07 DE=-7.00D-11 OVMax= 4.36D-07 - - Cycle 10 Pass 1 IDiag 1: - E= -118.513879935607 Delta-E= -0.000000000001 Rises=F Damp=F - DIIS: error= 5.14D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.513879935607 IErMin= 6 ErrMin= 5.14D-08 - ErrMax= 5.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.51D-13 BMatP= 4.41D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.170D-02-0.814D-04-0.953D-02-0.550D-02 0.247D+00 0.766D+00 - Coeff: 0.170D-02-0.814D-04-0.953D-02-0.550D-02 0.247D+00 0.766D+00 - Gap= 0.231 Goal= None Shift= 0.000 - Gap= 0.308 Goal= None Shift= 0.000 - RMSDP=4.17D-09 MaxDP=1.08D-07 DE=-1.19D-12 OVMax= 2.20D-07 - - SCF Done: E(UB3LYP) = -118.513879936 A.U. after 10 cycles - NFock= 10 Conv=0.42D-08 -V/T= 2.0052 - = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 - = 0.00000000000 - KE= 1.179037899036D+02 PE=-4.246842188543D+02 EE= 1.129151750807D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7541, after 0.7500 - Leave Link 502 at Sat Jun 26 10:37:18 2021, MaxMem= 3355443200 cpu: 44.5 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 10:37:18 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 10:37:18 2021, MaxMem= 3355443200 cpu: 3.8 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 10:37:18 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 10:37:19 2021, MaxMem= 3355443200 cpu: 11.8 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-7.95483267D-05-3.41844355D-02-2.13949144D-04 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000059018 0.000128438 0.000433398 - 2 6 0.000052704 0.000535636 -0.000242217 - 3 6 0.000062160 -0.000176127 -0.000429866 - 4 1 0.000049374 -0.000164683 -0.000269617 - 5 1 -0.000248938 -0.000154551 -0.000193070 - 6 1 0.000236969 -0.000118470 -0.000044874 - 7 1 -0.000001474 -0.000036858 0.000025205 - 8 1 0.000246288 -0.000069535 0.000285932 - 9 1 -0.000264914 -0.000004454 0.000113304 - 10 1 -0.000073151 0.000060605 0.000321805 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000535636 RMS 0.000217431 - Leave Link 716 at Sat Jun 26 10:37:19 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000358367 RMS 0.000166470 - Search for a saddle point. - Step number 9 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 8 9 - ITU= 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00107 0.00028 0.00414 0.05550 0.05635 - Eigenvalues --- 0.05658 0.05783 0.10614 0.11622 0.11933 - Eigenvalues --- 0.13174 0.13434 0.13613 0.15433 0.17536 - Eigenvalues --- 0.29763 0.29850 0.30032 0.30219 0.31701 - Eigenvalues --- 0.32300 0.33069 0.33153 0.34483 - Eigenvectors required to have negative eigenvalues: - D3 D5 D1 D8 D7 - 1 -0.38608 -0.38565 -0.37872 0.36932 0.36892 - D9 D4 D6 D2 D11 - 1 0.36238 -0.17098 -0.17056 -0.16362 0.15422 - RFO step: Lambda0=5.912368251D-07 Lambda=-2.82058079D-04. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.682 - Iteration 1 RMS(Cart)= 0.10520953 RMS(Int)= 0.00644860 - Iteration 2 RMS(Cart)= 0.00673306 RMS(Int)= 0.00001599 - Iteration 3 RMS(Cart)= 0.00002050 RMS(Int)= 0.00000141 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000141 - ITry= 1 IFail=0 DXMaxC= 2.72D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.81698 -0.00010 0.00000 -0.00120 -0.00120 2.81578 - R2 2.07608 0.00015 0.00000 0.00304 0.00304 2.07912 - R3 2.08439 -0.00032 0.00000 -0.00178 -0.00178 2.08261 - R4 2.06387 0.00025 0.00000 -0.00057 -0.00057 2.06330 - R5 2.81696 -0.00011 0.00000 -0.00123 -0.00123 2.81573 - R6 2.04732 0.00004 0.00000 -0.00056 -0.00056 2.04677 - R7 2.08446 -0.00035 0.00000 -0.00158 -0.00158 2.08289 - R8 2.06378 0.00027 0.00000 -0.00086 -0.00086 2.06292 - R9 2.07611 0.00016 0.00000 0.00315 0.00315 2.07925 - A1 1.94964 -0.00000 0.00000 0.00015 0.00015 1.94978 - A2 1.95354 -0.00016 0.00000 -0.00283 -0.00283 1.95071 - A3 1.95647 0.00015 0.00000 0.00177 0.00177 1.95825 - A4 1.84525 0.00013 0.00000 -0.00210 -0.00210 1.84314 - A5 1.88433 -0.00015 0.00000 -0.00299 -0.00299 1.88134 - A6 1.86878 0.00003 0.00000 0.00598 0.00598 1.87476 - A7 2.11157 0.00036 0.00000 -0.00632 -0.00633 2.10525 - A8 2.08579 -0.00018 0.00000 0.00314 0.00314 2.08894 - A9 2.08582 -0.00018 0.00000 0.00318 0.00318 2.08899 - A10 1.95359 -0.00019 0.00000 -0.00272 -0.00272 1.95086 - A11 1.95640 0.00016 0.00000 0.00152 0.00152 1.95793 - A12 1.94965 0.00001 0.00000 0.00027 0.00027 1.94992 - A13 1.86885 0.00005 0.00000 0.00626 0.00626 1.87511 - A14 1.84509 0.00014 0.00000 -0.00262 -0.00262 1.84247 - A15 1.88442 -0.00017 0.00000 -0.00273 -0.00273 1.88168 - D1 -0.78030 -0.00017 0.00000 -0.12687 -0.12687 -0.90718 - D2 2.36016 -0.00016 0.00000 -0.13001 -0.13002 2.23014 - D3 1.28513 -0.00012 0.00000 -0.13133 -0.13133 1.15380 - D4 -1.85759 -0.00011 0.00000 -0.13448 -0.13447 -1.99207 - D5 -2.89783 -0.00008 0.00000 -0.12437 -0.12437 -3.02220 - D6 0.24263 -0.00007 0.00000 -0.12752 -0.12752 0.11512 - D7 1.27916 -0.00010 0.00000 -0.15203 -0.15203 1.12714 - D8 -2.90372 -0.00006 0.00000 -0.14481 -0.14481 -3.04853 - D9 -0.78612 -0.00016 0.00000 -0.14707 -0.14707 -0.93319 - D10 -1.86130 -0.00012 0.00000 -0.14888 -0.14888 -2.01018 - D11 0.23900 -0.00007 0.00000 -0.14167 -0.14167 0.09734 - D12 2.35661 -0.00017 0.00000 -0.14392 -0.14393 2.21268 - Item Value Threshold Converged? - Maximum Force 0.000358 0.000015 NO - RMS Force 0.000166 0.000010 NO - Maximum Displacement 0.271789 0.000060 NO - RMS Displacement 0.105344 0.000040 NO - Predicted change in Energy=-1.587920D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 10:37:19 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.284143 0.116401 0.224022 - 2 6 0 -0.065137 -0.370728 0.626987 - 3 6 0 -1.251805 0.526609 0.544769 - 4 1 0 1.272010 0.563648 -0.781121 - 5 1 0 1.650262 0.908872 0.896709 - 6 1 0 2.028365 -0.682515 0.224755 - 7 1 0 -0.185090 -1.387900 0.979243 - 8 1 0 -1.477834 0.811340 -0.495769 - 9 1 0 -2.148860 0.062626 0.959153 - 10 1 0 -1.084460 1.473165 1.080188 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.490044 0.000000 - 3 C 2.588857 1.490019 0.000000 - 4 H 1.100223 2.154946 2.851140 0.000000 - 5 H 1.102071 2.157016 2.948217 1.754243 0.000000 - 6 H 1.091850 2.154473 3.510542 1.771097 1.768332 - 7 H 2.234262 1.083102 2.234276 3.005090 2.941171 - 8 H 2.937610 2.157216 1.102216 2.775684 3.425419 - 9 H 3.511241 2.154073 1.091650 3.870650 3.892731 - 10 H 2.860788 2.155076 1.100294 3.137618 2.798356 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.442582 0.000000 - 8 H 3.878684 2.946778 0.000000 - 9 H 4.306249 2.441479 1.768515 0.000000 - 10 H 3.881804 3.000791 1.753966 1.771218 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 2.68D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -1.294404 -0.198504 -0.001393 - 2 6 0 0.000009 0.539547 0.000907 - 3 6 0 1.294452 -0.198405 0.001061 - 4 1 0 -1.335392 -0.945912 -0.807738 - 5 1 0 -1.444995 -0.762403 0.933433 - 6 1 0 -2.149827 0.469274 -0.121641 - 7 1 0 -0.000057 1.622647 -0.001542 - 8 1 0 1.432959 -0.781269 -0.924122 - 9 1 0 2.150878 0.471722 0.096784 - 10 1 0 1.346096 -0.929886 0.821376 - --------------------------------------------------------------------- - Rotational constants (GHZ): 37.1699190 8.3628682 7.4510667 - Leave Link 202 at Sat Jun 26 10:37:19 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 75.3962258671 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 10:37:20 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 3.79D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 10:37:20 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 10:37:20 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.999983 0.002123 -0.005496 -0.000009 Ang= 0.68 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.548833796453 - Leave Link 401 at Sat Jun 26 10:37:20 2021, MaxMem= 3355443200 cpu: 2.7 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.506934470367 - DIIS: error= 7.03D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.506934470367 IErMin= 1 ErrMin= 7.03D-03 - ErrMax= 7.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-02 BMatP= 1.63D-02 - IDIUse=3 WtCom= 9.30D-01 WtEn= 7.03D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.514 Goal= None Shift= 0.000 - Gap= 0.670 Goal= None Shift= 0.000 - GapD= 0.514 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=6.22D-04 MaxDP=8.02D-03 OVMax= 3.18D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -118.513942543685 Delta-E= -0.007008073317 Rises=F Damp=F - DIIS: error= 8.13D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.513942543685 IErMin= 2 ErrMin= 8.13D-04 - ErrMax= 8.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 1.63D-02 - IDIUse=3 WtCom= 9.92D-01 WtEn= 8.13D-03 - Coeff-Com: -0.786D-01 0.108D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.780D-01 0.108D+01 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.307 Goal= None Shift= 0.000 - RMSDP=1.07D-04 MaxDP=1.44D-03 DE=-7.01D-03 OVMax= 4.32D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -118.514022045533 Delta-E= -0.000079501848 Rises=F Damp=F - DIIS: error= 1.02D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.514022045533 IErMin= 3 ErrMin= 1.02D-04 - ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-06 BMatP= 1.20D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 - Coeff-Com: -0.628D-02 0.572D-01 0.949D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.628D-02 0.571D-01 0.949D+00 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.307 Goal= None Shift= 0.000 - RMSDP=1.54D-05 MaxDP=2.58D-04 DE=-7.95D-05 OVMax= 5.78D-04 - - Cycle 4 Pass 0 IDiag 1: - E= -118.514022543510 Delta-E= -0.000000497978 Rises=F Damp=F - DIIS: error= 1.01D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.514022543510 IErMin= 4 ErrMin= 1.01D-04 - ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-06 BMatP= 2.64D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03 - Coeff-Com: 0.258D-02-0.512D-01 0.489D+00 0.559D+00 - Coeff-En: 0.000D+00 0.000D+00 0.259D+00 0.741D+00 - Coeff: 0.258D-02-0.512D-01 0.489D+00 0.559D+00 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.307 Goal= None Shift= 0.000 - RMSDP=6.38D-06 MaxDP=1.58D-04 DE=-4.98D-07 OVMax= 2.09D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 5 Pass 1 IDiag 1: - E= -118.514018438166 Delta-E= 0.000004105344 Rises=F Damp=F - DIIS: error= 1.12D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.514018438166 IErMin= 1 ErrMin= 1.12D-05 - ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-08 BMatP= 4.31D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.307 Goal= None Shift= 0.000 - RMSDP=6.38D-06 MaxDP=1.58D-04 DE= 4.11D-06 OVMax= 8.39D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -118.514018449068 Delta-E= -0.000000010902 Rises=F Damp=F - DIIS: error= 9.88D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.514018449068 IErMin= 2 ErrMin= 9.88D-06 - ErrMax= 9.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-08 BMatP= 4.31D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.461D+00 0.539D+00 - Coeff: 0.461D+00 0.539D+00 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.307 Goal= None Shift= 0.000 - RMSDP=8.49D-07 MaxDP=3.17D-05 DE=-1.09D-08 OVMax= 2.67D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -118.514018457978 Delta-E= -0.000000008910 Rises=F Damp=F - DIIS: error= 2.36D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.514018457978 IErMin= 3 ErrMin= 2.36D-06 - ErrMax= 2.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-09 BMatP= 3.34D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.110D+00 0.784D-01 0.103D+01 - Coeff: -0.110D+00 0.784D-01 0.103D+01 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.307 Goal= None Shift= 0.000 - RMSDP=3.99D-07 MaxDP=7.87D-06 DE=-8.91D-09 OVMax= 1.46D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -118.514018458877 Delta-E= -0.000000000899 Rises=F Damp=F - DIIS: error= 1.23D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.514018458877 IErMin= 4 ErrMin= 1.23D-06 - ErrMax= 1.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-10 BMatP= 1.99D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.992D-01-0.502D-01 0.334D+00 0.816D+00 - Coeff: -0.992D-01-0.502D-01 0.334D+00 0.816D+00 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.307 Goal= None Shift= 0.000 - RMSDP=1.45D-07 MaxDP=3.29D-06 DE=-8.99D-10 OVMax= 4.76D-06 - - Cycle 9 Pass 1 IDiag 1: - E= -118.514018458978 Delta-E= -0.000000000101 Rises=F Damp=F - DIIS: error= 1.50D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.514018458978 IErMin= 5 ErrMin= 1.50D-07 - ErrMax= 1.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-12 BMatP= 2.54D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.279D-01-0.161D-01 0.809D-01 0.243D+00 0.720D+00 - Coeff: -0.279D-01-0.161D-01 0.809D-01 0.243D+00 0.720D+00 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.307 Goal= None Shift= 0.000 - RMSDP=1.42D-08 MaxDP=3.32D-07 DE=-1.01D-10 OVMax= 4.38D-07 - - Cycle 10 Pass 1 IDiag 1: - E= -118.514018458978 Delta-E= -0.000000000001 Rises=F Damp=F - DIIS: error= 5.10D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.514018458978 IErMin= 6 ErrMin= 5.10D-08 - ErrMax= 5.10D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.28D-13 BMatP= 5.22D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.749D-03-0.289D-03-0.691D-02 0.865D-03 0.243D+00 0.763D+00 - Coeff: 0.749D-03-0.289D-03-0.691D-02 0.865D-03 0.243D+00 0.763D+00 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.307 Goal= None Shift= 0.000 - RMSDP=4.33D-09 MaxDP=9.96D-08 DE=-8.53D-13 OVMax= 2.35D-07 - - SCF Done: E(UB3LYP) = -118.514018459 A.U. after 10 cycles - NFock= 10 Conv=0.43D-08 -V/T= 2.0052 - = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 - = 0.00000000000 - KE= 1.179050922818D+02 PE=-4.247717907937D+02 EE= 1.129564541858D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7541, after 0.7500 - Leave Link 502 at Sat Jun 26 10:37:25 2021, MaxMem= 3355443200 cpu: 44.8 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 10:37:25 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 10:37:26 2021, MaxMem= 3355443200 cpu: 3.4 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 10:37:26 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 10:37:27 2021, MaxMem= 3355443200 cpu: 12.9 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.67364529D-04-3.17038416D-02-6.44907195D-04 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000067556 0.000158555 0.000133252 - 2 6 0.000014261 0.000440648 -0.000452891 - 3 6 0.000030212 0.000112600 -0.000287221 - 4 1 0.000020437 -0.000213061 -0.000008419 - 5 1 0.000030278 -0.000136961 -0.000072284 - 6 1 0.000178542 -0.000062393 0.000047233 - 7 1 0.000004850 -0.000038726 0.000076671 - 8 1 0.000042874 -0.000156578 0.000252114 - 9 1 -0.000267428 -0.000004041 0.000110382 - 10 1 -0.000121581 -0.000100044 0.000201164 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000452891 RMS 0.000173023 - Leave Link 716 at Sat Jun 26 10:37:27 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000715398 RMS 0.000182976 - Search for a saddle point. - Step number 10 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 9 10 - ITU= 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00107 0.00047 0.00414 0.05551 0.05635 - Eigenvalues --- 0.05658 0.05783 0.10614 0.11621 0.11933 - Eigenvalues --- 0.13177 0.13434 0.13613 0.15432 0.17544 - Eigenvalues --- 0.29763 0.29851 0.30033 0.30219 0.31701 - Eigenvalues --- 0.32302 0.33069 0.33153 0.34486 - Eigenvectors required to have negative eigenvalues: - D3 D5 D1 D8 D7 - 1 0.41211 0.41049 0.40393 -0.33975 -0.33807 - D9 D4 D6 D2 D11 - 1 -0.33245 0.19724 0.19562 0.18906 -0.12487 - RFO step: Lambda0=8.484149567D-06 Lambda=-6.30490783D-05. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.07057406 RMS(Int)= 0.00305306 - Iteration 2 RMS(Cart)= 0.00318581 RMS(Int)= 0.00000625 - Iteration 3 RMS(Cart)= 0.00000528 RMS(Int)= 0.00000445 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000445 - ITry= 1 IFail=0 DXMaxC= 1.78D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.81578 0.00016 0.00000 -0.00027 -0.00027 2.81550 - R2 2.07912 -0.00008 0.00000 0.00131 0.00131 2.08043 - R3 2.08261 -0.00013 0.00000 -0.00203 -0.00203 2.08059 - R4 2.06330 0.00017 0.00000 0.00088 0.00088 2.06418 - R5 2.81573 0.00015 0.00000 -0.00032 -0.00032 2.81541 - R6 2.04677 0.00006 0.00000 0.00016 0.00016 2.04692 - R7 2.08289 -0.00029 0.00000 -0.00134 -0.00134 2.08155 - R8 2.06292 0.00026 0.00000 -0.00021 -0.00021 2.06271 - R9 2.07925 -0.00001 0.00000 0.00176 0.00176 2.08101 - A1 1.94978 -0.00004 0.00000 0.00047 0.00047 1.95025 - A2 1.95071 0.00009 0.00000 -0.00100 -0.00100 1.94971 - A3 1.95825 0.00005 0.00000 0.00072 0.00072 1.95897 - A4 1.84314 0.00007 0.00000 0.00143 0.00143 1.84458 - A5 1.88134 -0.00007 0.00000 -0.00365 -0.00365 1.87769 - A6 1.87476 -0.00011 0.00000 0.00202 0.00202 1.87678 - A7 2.10525 0.00072 0.00000 0.00170 0.00168 2.10693 - A8 2.08894 -0.00036 0.00000 -0.00082 -0.00084 2.08810 - A9 2.08899 -0.00036 0.00000 -0.00092 -0.00093 2.08806 - A10 1.95086 -0.00005 0.00000 -0.00058 -0.00058 1.95028 - A11 1.95793 0.00011 0.00000 -0.00042 -0.00042 1.95750 - A12 1.94992 0.00003 0.00000 0.00117 0.00117 1.95109 - A13 1.87511 -0.00005 0.00000 0.00317 0.00317 1.87828 - A14 1.84247 0.00012 0.00000 -0.00051 -0.00051 1.84195 - A15 1.88168 -0.00017 0.00000 -0.00283 -0.00283 1.87885 - D1 -0.90718 -0.00016 0.00000 -0.04664 -0.04664 -0.95382 - D2 2.23014 -0.00011 0.00000 -0.05701 -0.05701 2.17313 - D3 1.15380 -0.00004 0.00000 -0.04518 -0.04518 1.10862 - D4 -1.99207 0.00002 0.00000 -0.05555 -0.05555 -2.04762 - D5 -3.02220 -0.00008 0.00000 -0.04277 -0.04277 -3.06497 - D6 0.11512 -0.00002 0.00000 -0.05315 -0.05315 0.06197 - D7 1.12714 0.00004 0.00000 -0.13178 -0.13178 0.99535 - D8 -3.04853 0.00002 0.00000 -0.12840 -0.12840 3.10625 - D9 -0.93319 -0.00010 0.00000 -0.13153 -0.13153 -1.06471 - D10 -2.01018 -0.00002 0.00000 -0.12141 -0.12141 -2.13159 - D11 0.09734 -0.00004 0.00000 -0.11803 -0.11803 -0.02069 - D12 2.21268 -0.00016 0.00000 -0.12115 -0.12115 2.09153 - Item Value Threshold Converged? - Maximum Force 0.000715 0.000015 NO - RMS Force 0.000183 0.000010 NO - Maximum Displacement 0.177729 0.000060 NO - RMS Displacement 0.070577 0.000040 NO - Predicted change in Energy=-3.046536D-05 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 10:37:27 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.281652 0.110996 0.208578 - 2 6 0 -0.062140 -0.364309 0.642297 - 3 6 0 -1.250421 0.530150 0.555171 - 4 1 0 1.266159 0.489989 -0.824930 - 5 1 0 1.636524 0.949356 0.827785 - 6 1 0 2.035503 -0.677845 0.259517 - 7 1 0 -0.178928 -1.375608 1.012331 - 8 1 0 -1.411457 0.895890 -0.471291 - 9 1 0 -2.166394 0.030149 0.875240 - 10 1 0 -1.128903 1.432749 1.174238 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.489901 0.000000 - 3 C 2.589828 1.489852 0.000000 - 4 H 1.100916 2.155681 2.870447 0.000000 - 5 H 1.100999 2.155361 2.929932 1.754895 0.000000 - 6 H 1.092316 2.155211 3.513397 1.769676 1.769151 - 7 H 2.233675 1.083185 2.233608 2.990696 2.955568 - 8 H 2.886368 2.156116 1.101509 2.731198 3.313706 - 9 H 3.512833 2.153542 1.091537 3.858038 3.912720 - 10 H 2.913813 2.156469 1.101224 3.259110 2.828655 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.440760 0.000000 - 8 H 3.859048 2.979927 0.000000 - 9 H 4.305381 2.438231 1.769910 0.000000 - 10 H 3.912133 2.969097 1.753802 1.770049 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 3.60D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -1.294849 -0.198334 -0.000847 - 2 6 0 0.000008 0.538641 0.003203 - 3 6 0 1.294979 -0.198038 -0.000484 - 4 1 0 -1.356477 -0.909862 -0.838670 - 5 1 0 -1.423313 -0.800989 0.911568 - 6 1 0 -2.152809 0.473668 -0.074829 - 7 1 0 -0.000085 1.621796 -0.004901 - 8 1 0 1.374447 -0.879259 -0.862427 - 9 1 0 2.152363 0.476733 -0.032539 - 10 1 0 1.405050 -0.835696 0.890567 - --------------------------------------------------------------------- - Rotational constants (GHZ): 37.2159643 8.3568642 7.4484571 - Leave Link 202 at Sat Jun 26 10:37:27 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 75.3932243773 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 10:37:27 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 3.82D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 10:37:27 2021, MaxMem= 3355443200 cpu: 1.1 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 10:37:27 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.999953 0.009086 -0.003497 -0.000037 Ang= 1.12 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.548850896603 - Leave Link 401 at Sat Jun 26 10:37:28 2021, MaxMem= 3355443200 cpu: 2.5 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.510830290355 - DIIS: error= 4.83D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.510830290355 IErMin= 1 ErrMin= 4.83D-03 - ErrMax= 4.83D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-03 BMatP= 7.34D-03 - IDIUse=3 WtCom= 9.52D-01 WtEn= 4.83D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.514 Goal= None Shift= 0.000 - Gap= 0.670 Goal= None Shift= 0.000 - GapD= 0.514 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=4.19D-04 MaxDP=6.54D-03 OVMax= 2.14D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -118.514001216850 Delta-E= -0.003170926496 Rises=F Damp=F - DIIS: error= 5.42D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.514001216850 IErMin= 2 ErrMin= 5.42D-04 - ErrMax= 5.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-05 BMatP= 7.34D-03 - IDIUse=3 WtCom= 9.95D-01 WtEn= 5.42D-03 - Coeff-Com: -0.791D-01 0.108D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.787D-01 0.108D+01 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.307 Goal= None Shift= 0.000 - RMSDP=7.33D-05 MaxDP=1.24D-03 DE=-3.17D-03 OVMax= 2.91D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -118.514039251812 Delta-E= -0.000038034962 Rises=F Damp=F - DIIS: error= 8.28D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.514039251812 IErMin= 3 ErrMin= 8.28D-05 - ErrMax= 8.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 5.58D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.304D-02 0.108D-01 0.992D+00 - Coeff: -0.304D-02 0.108D-01 0.992D+00 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.307 Goal= None Shift= 0.000 - RMSDP=1.11D-05 MaxDP=1.77D-04 DE=-3.80D-05 OVMax= 6.06D-04 - - Cycle 4 Pass 0 IDiag 1: - E= -118.514039628765 Delta-E= -0.000000376953 Rises=F Damp=F - DIIS: error= 5.03D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.514039628765 IErMin= 4 ErrMin= 5.03D-05 - ErrMax= 5.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.19D-07 BMatP= 1.14D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.362D-02-0.652D-01 0.499D+00 0.563D+00 - Coeff: 0.362D-02-0.652D-01 0.499D+00 0.563D+00 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.307 Goal= None Shift= 0.000 - RMSDP=4.52D-06 MaxDP=1.21D-04 DE=-3.77D-07 OVMax= 1.61D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 5 Pass 1 IDiag 1: - E= -118.514037418875 Delta-E= 0.000002209891 Rises=F Damp=F - DIIS: error= 1.00D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.514037418875 IErMin= 1 ErrMin= 1.00D-05 - ErrMax= 1.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-08 BMatP= 3.02D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.307 Goal= None Shift= 0.000 - RMSDP=4.52D-06 MaxDP=1.21D-04 DE= 2.21D-06 OVMax= 7.42D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -118.514037427197 Delta-E= -0.000000008322 Rises=F Damp=F - DIIS: error= 8.29D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.514037427197 IErMin= 2 ErrMin= 8.29D-06 - ErrMax= 8.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-08 BMatP= 3.02D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.474D+00 0.526D+00 - Coeff: 0.474D+00 0.526D+00 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.307 Goal= None Shift= 0.000 - RMSDP=7.30D-07 MaxDP=2.38D-05 DE=-8.32D-09 OVMax= 2.52D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -118.514037434040 Delta-E= -0.000000006843 Rises=F Damp=F - DIIS: error= 2.59D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.514037434040 IErMin= 3 ErrMin= 2.59D-06 - ErrMax= 2.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-09 BMatP= 2.54D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.158D+00 0.479D-01 0.111D+01 - Coeff: -0.158D+00 0.479D-01 0.111D+01 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.307 Goal= None Shift= 0.000 - RMSDP=3.51D-07 MaxDP=8.74D-06 DE=-6.84D-09 OVMax= 2.29D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -118.514037434743 Delta-E= -0.000000000703 Rises=F Damp=F - DIIS: error= 7.57D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.514037434743 IErMin= 4 ErrMin= 7.57D-07 - ErrMax= 7.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 1.32D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.995D-01-0.334D-01 0.375D+00 0.758D+00 - Coeff: -0.995D-01-0.334D-01 0.375D+00 0.758D+00 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.307 Goal= None Shift= 0.000 - RMSDP=9.63D-08 MaxDP=2.34D-06 DE=-7.03D-10 OVMax= 3.50D-06 - - Cycle 9 Pass 1 IDiag 1: - E= -118.514037434792 Delta-E= -0.000000000049 Rises=F Damp=F - DIIS: error= 1.24D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.514037434792 IErMin= 5 ErrMin= 1.24D-07 - ErrMax= 1.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-12 BMatP= 1.37D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.274D-01-0.115D-01 0.912D-01 0.239D+00 0.709D+00 - Coeff: -0.274D-01-0.115D-01 0.912D-01 0.239D+00 0.709D+00 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.307 Goal= None Shift= 0.000 - RMSDP=1.48D-08 MaxDP=4.70D-07 DE=-4.89D-11 OVMax= 4.00D-07 - - Cycle 10 Pass 1 IDiag 1: - E= -118.514037434792 Delta-E= -0.000000000001 Rises=F Damp=F - DIIS: error= 3.31D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.514037434792 IErMin= 6 ErrMin= 3.31D-08 - ErrMax= 3.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-13 BMatP= 3.98D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.107D-02-0.484D-03-0.816D-02 0.270D-02 0.254D+00 0.750D+00 - Coeff: 0.107D-02-0.484D-03-0.816D-02 0.270D-02 0.254D+00 0.750D+00 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.307 Goal= None Shift= 0.000 - RMSDP=4.51D-09 MaxDP=1.12D-07 DE=-5.12D-13 OVMax= 1.46D-07 - - SCF Done: E(UB3LYP) = -118.514037435 A.U. after 10 cycles - NFock= 10 Conv=0.45D-08 -V/T= 2.0052 - = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 - = 0.00000000000 - KE= 1.179050968143D+02 PE=-4.247651046364D+02 EE= 1.129527460100D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7541, after 0.7500 - Leave Link 502 at Sat Jun 26 10:37:33 2021, MaxMem= 3355443200 cpu: 42.8 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 10:37:33 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 10:37:33 2021, MaxMem= 3355443200 cpu: 4.3 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 10:37:33 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 10:37:34 2021, MaxMem= 3355443200 cpu: 12.3 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.43740849D-04-3.10655055D-02-1.75163518D-03 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000214177 -0.000179225 -0.000128752 - 2 6 -0.000161667 -0.000298185 -0.001169791 - 3 6 0.000148361 0.000377789 -0.000224227 - 4 1 -0.000118171 -0.000054811 0.000252006 - 5 1 0.000340111 0.000229791 0.000049367 - 6 1 -0.000109383 0.000138186 0.000261666 - 7 1 0.000038931 0.000075017 0.000250349 - 8 1 0.000090958 -0.000282102 0.000298661 - 9 1 -0.000262628 0.000033526 0.000253269 - 10 1 -0.000180690 -0.000039986 0.000157452 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001169791 RMS 0.000293492 - Leave Link 716 at Sat Jun 26 10:37:34 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000401910 RMS 0.000198201 - Search for a saddle point. - Step number 11 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 10 11 - ITU= 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00111 0.00058 0.00433 0.05550 0.05636 - Eigenvalues --- 0.05659 0.05783 0.10613 0.11621 0.11933 - Eigenvalues --- 0.13176 0.13439 0.13614 0.15433 0.17544 - Eigenvalues --- 0.29763 0.29856 0.30033 0.30219 0.31701 - Eigenvalues --- 0.32303 0.33069 0.33153 0.34487 - Eigenvectors required to have negative eigenvalues: - D3 D5 D1 D4 D6 - 1 -0.49064 -0.48479 -0.48166 -0.27742 -0.27157 - D2 D8 D7 D9 D12 - 1 -0.26844 0.12023 0.11180 0.10936 -0.10386 - RFO step: Lambda0=7.372128950D-05 Lambda=-4.00164408D-05. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.05967285 RMS(Int)= 0.00219659 - Iteration 2 RMS(Cart)= 0.00229392 RMS(Int)= 0.00000803 - Iteration 3 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000770 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000770 - ITry= 1 IFail=0 DXMaxC= 1.53D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.81550 0.00021 0.00000 0.00051 0.00051 2.81602 - R2 2.08043 -0.00025 0.00000 -0.00160 -0.00160 2.07883 - R3 2.08059 0.00031 0.00000 0.00024 0.00024 2.08082 - R4 2.06418 -0.00016 0.00000 0.00107 0.00107 2.06525 - R5 2.81541 0.00019 0.00000 0.00054 0.00054 2.81595 - R6 2.04692 0.00001 0.00000 0.00031 0.00031 2.04723 - R7 2.08155 -0.00039 0.00000 0.00096 0.00096 2.08251 - R8 2.06271 0.00028 0.00000 0.00006 0.00006 2.06276 - R9 2.08101 0.00004 0.00000 -0.00131 -0.00131 2.07970 - A1 1.95025 -0.00017 0.00000 -0.00046 -0.00046 1.94979 - A2 1.94971 0.00040 0.00000 0.00086 0.00086 1.95056 - A3 1.95897 -0.00015 0.00000 -0.00002 -0.00002 1.95895 - A4 1.84458 -0.00009 0.00000 0.00227 0.00227 1.84685 - A5 1.87769 0.00020 0.00000 0.00066 0.00066 1.87836 - A6 1.87678 -0.00020 0.00000 -0.00330 -0.00330 1.87348 - A7 2.10693 0.00040 0.00000 0.00336 0.00333 2.11026 - A8 2.08810 -0.00019 0.00000 -0.00165 -0.00168 2.08642 - A9 2.08806 -0.00020 0.00000 -0.00188 -0.00190 2.08616 - A10 1.95028 -0.00018 0.00000 0.00157 0.00156 1.95185 - A11 1.95750 0.00012 0.00000 -0.00125 -0.00125 1.95625 - A12 1.95109 0.00014 0.00000 0.00010 0.00010 1.95119 - A13 1.87828 0.00004 0.00000 -0.00260 -0.00260 1.87568 - A14 1.84195 0.00012 0.00000 0.00070 0.00070 1.84266 - A15 1.87885 -0.00026 0.00000 0.00151 0.00151 1.88036 - D1 -0.95382 -0.00018 0.00000 0.11251 0.11251 -0.84131 - D2 2.17313 0.00007 0.00000 0.09883 0.09883 2.27196 - D3 1.10862 -0.00013 0.00000 0.11565 0.11566 1.22428 - D4 -2.04762 0.00011 0.00000 0.10198 0.10198 -1.94564 - D5 -3.06497 -0.00021 0.00000 0.11199 0.11199 -2.95298 - D6 0.06197 0.00003 0.00000 0.09831 0.09831 0.16028 - D7 0.99535 0.00020 0.00000 0.03551 0.03551 1.03086 - D8 3.10625 0.00020 0.00000 0.03238 0.03238 3.13864 - D9 -1.06471 0.00006 0.00000 0.03351 0.03351 -1.03120 - D10 -2.13159 -0.00005 0.00000 0.04919 0.04919 -2.08241 - D11 -0.02069 -0.00004 0.00000 0.04606 0.04606 0.02537 - D12 2.09153 -0.00018 0.00000 0.04719 0.04719 2.13872 - Item Value Threshold Converged? - Maximum Force 0.000402 0.000015 NO - RMS Force 0.000198 0.000010 NO - Maximum Displacement 0.152618 0.000060 NO - RMS Displacement 0.059666 0.000040 NO - Predicted change in Energy= 1.881944D-05 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 10:37:34 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.284767 0.114654 0.217056 - 2 6 0 -0.059017 -0.356205 0.656538 - 3 6 0 -1.254381 0.526158 0.542329 - 4 1 0 1.249115 0.570752 -0.783374 - 5 1 0 1.684270 0.891760 0.887116 - 6 1 0 2.017086 -0.695954 0.185205 - 7 1 0 -0.173189 -1.362933 1.040086 - 8 1 0 -1.436815 0.836316 -0.499284 - 9 1 0 -2.161432 0.037024 0.902222 - 10 1 0 -1.128809 1.459947 1.111043 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.490171 0.000000 - 3 C 2.592761 1.490135 0.000000 - 4 H 1.100071 2.154949 2.833190 0.000000 - 5 H 1.101125 2.156301 2.981310 1.755831 0.000000 - 6 H 1.092882 2.155873 3.510497 1.769878 1.767564 - 7 H 2.232998 1.083349 2.232802 3.014480 2.925268 - 8 H 2.905332 2.157860 1.102016 2.713936 3.415604 - 9 H 3.514509 2.152937 1.091566 3.841605 3.939572 - 10 H 2.904200 2.156256 1.100530 3.167650 2.878609 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.443969 0.000000 - 8 H 3.840027 2.967004 0.000000 - 9 H 4.302486 2.435570 1.768659 0.000000 - 10 H 3.924505 2.981090 1.754120 1.770488 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 3.24D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -1.296258 -0.198288 -0.002007 - 2 6 0 -0.000021 0.536775 0.006035 - 3 6 0 1.296503 -0.197724 -0.000238 - 4 1 0 -1.313766 -0.984119 -0.771628 - 5 1 0 -1.480642 -0.711117 0.954803 - 6 1 0 -2.146101 0.463811 -0.185808 - 7 1 0 -0.000097 1.620004 -0.010111 - 8 1 0 1.394461 -0.848727 -0.884001 - 9 1 0 2.152167 0.480022 0.003954 - 10 1 0 1.392631 -0.864453 0.870048 - --------------------------------------------------------------------- - Rotational constants (GHZ): 37.3092597 8.3379032 7.4376652 - Leave Link 202 at Sat Jun 26 10:37:34 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 75.3713708523 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 10:37:35 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 3.79D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 10:37:35 2021, MaxMem= 3355443200 cpu: 1.2 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 10:37:35 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.999962 0.008231 0.002913 -0.000023 Ang= 1.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.548771578673 - Leave Link 401 at Sat Jun 26 10:37:35 2021, MaxMem= 3355443200 cpu: 2.5 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.511677650930 - DIIS: error= 3.84D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.511677650930 IErMin= 1 ErrMin= 3.84D-03 - ErrMax= 3.84D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-03 BMatP= 5.27D-03 - IDIUse=3 WtCom= 9.62D-01 WtEn= 3.84D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.514 Goal= None Shift= 0.000 - Gap= 0.670 Goal= None Shift= 0.000 - GapD= 0.514 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=3.56D-04 MaxDP=5.56D-03 OVMax= 1.79D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -118.513952581414 Delta-E= -0.002274930485 Rises=F Damp=F - DIIS: error= 4.37D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.513952581414 IErMin= 2 ErrMin= 4.37D-04 - ErrMax= 4.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-05 BMatP= 5.27D-03 - IDIUse=3 WtCom= 9.96D-01 WtEn= 4.37D-03 - Coeff-Com: -0.792D-01 0.108D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.789D-01 0.108D+01 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.307 Goal= None Shift= 0.000 - RMSDP=6.24D-05 MaxDP=1.07D-03 DE=-2.27D-03 OVMax= 2.47D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -118.513979816880 Delta-E= -0.000027235466 Rises=F Damp=F - DIIS: error= 6.78D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.513979816880 IErMin= 3 ErrMin= 6.78D-05 - ErrMax= 6.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.08D-07 BMatP= 4.00D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.278D-02 0.726D-02 0.996D+00 - Coeff: -0.278D-02 0.726D-02 0.996D+00 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.307 Goal= None Shift= 0.000 - RMSDP=9.30D-06 MaxDP=1.97D-04 DE=-2.72D-05 OVMax= 5.06D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 4 Pass 1 IDiag 1: - E= -118.513977900478 Delta-E= 0.000001916402 Rises=F Damp=F - DIIS: error= 5.03D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.513977900478 IErMin= 1 ErrMin= 5.03D-05 - ErrMax= 5.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.89D-07 BMatP= 6.89D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.307 Goal= None Shift= 0.000 - RMSDP=9.30D-06 MaxDP=1.97D-04 DE= 1.92D-06 OVMax= 2.88D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -118.513977845485 Delta-E= 0.000000054994 Rises=F Damp=F - DIIS: error= 6.17D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -118.513977900478 IErMin= 1 ErrMin= 5.03D-05 - ErrMax= 6.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.75D-07 BMatP= 6.89D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.544D+00 0.456D+00 - Coeff: 0.544D+00 0.456D+00 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.307 Goal= None Shift= 0.000 - RMSDP=4.00D-06 MaxDP=1.42D-04 DE= 5.50D-08 OVMax= 1.46D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -118.513978101530 Delta-E= -0.000000256045 Rises=F Damp=F - DIIS: error= 5.07D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.513978101530 IErMin= 3 ErrMin= 5.07D-06 - ErrMax= 5.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-09 BMatP= 6.89D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.573D-01-0.301D-01 0.109D+01 - Coeff: -0.573D-01-0.301D-01 0.109D+01 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.307 Goal= None Shift= 0.000 - RMSDP=5.52D-07 MaxDP=1.21D-05 DE=-2.56D-07 OVMax= 3.76D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -118.513978103204 Delta-E= -0.000000001674 Rises=F Damp=F - DIIS: error= 1.91D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.513978103204 IErMin= 4 ErrMin= 1.91D-06 - ErrMax= 1.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.32D-10 BMatP= 2.64D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.109D+00-0.849D-01 0.369D+00 0.824D+00 - Coeff: -0.109D+00-0.849D-01 0.369D+00 0.824D+00 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.307 Goal= None Shift= 0.000 - RMSDP=2.60D-07 MaxDP=7.09D-06 DE=-1.67D-09 OVMax= 1.04D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -118.513978103487 Delta-E= -0.000000000283 Rises=F Damp=F - DIIS: error= 2.86D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.513978103487 IErMin= 5 ErrMin= 2.86D-07 - ErrMax= 2.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-11 BMatP= 7.32D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.419D-01-0.330D-01 0.123D+00 0.327D+00 0.625D+00 - Coeff: -0.419D-01-0.330D-01 0.123D+00 0.327D+00 0.625D+00 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.307 Goal= None Shift= 0.000 - RMSDP=2.76D-08 MaxDP=6.40D-07 DE=-2.83D-10 OVMax= 8.54D-07 - - Cycle 9 Pass 1 IDiag 1: - E= -118.513978103493 Delta-E= -0.000000000007 Rises=F Damp=F - DIIS: error= 9.22D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.513978103493 IErMin= 6 ErrMin= 9.22D-08 - ErrMax= 9.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-12 BMatP= 2.92D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.349D-02-0.280D-02 0.493D-02 0.310D-01 0.240D+00 0.731D+00 - Coeff: -0.349D-02-0.280D-02 0.493D-02 0.310D-01 0.240D+00 0.731D+00 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.307 Goal= None Shift= 0.000 - RMSDP=1.10D-08 MaxDP=2.85D-07 DE=-6.54D-12 OVMax= 3.16D-07 - - Cycle 10 Pass 1 IDiag 1: - E= -118.513978103495 Delta-E= -0.000000000001 Rises=F Damp=F - DIIS: error= 2.39D-08 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -118.513978103495 IErMin= 7 ErrMin= 2.39D-08 - ErrMax= 2.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-13 BMatP= 3.18D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.580D-02 0.456D-02-0.185D-01-0.439D-01-0.367D-01 0.199D+00 - Coeff-Com: 0.890D+00 - Coeff: 0.580D-02 0.456D-02-0.185D-01-0.439D-01-0.367D-01 0.199D+00 - Coeff: 0.890D+00 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.307 Goal= None Shift= 0.000 - RMSDP=3.79D-09 MaxDP=7.05D-08 DE=-1.34D-12 OVMax= 1.42D-07 - - SCF Done: E(UB3LYP) = -118.513978103 A.U. after 10 cycles - NFock= 10 Conv=0.38D-08 -V/T= 2.0052 - = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 - = 0.00000000000 - KE= 1.179044626681D+02 PE=-4.247218430091D+02 EE= 1.129320313851D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7541, after 0.7500 - Leave Link 502 at Sat Jun 26 10:37:40 2021, MaxMem= 3355443200 cpu: 46.5 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 10:37:40 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 10:37:41 2021, MaxMem= 3355443200 cpu: 3.4 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 10:37:41 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 10:37:42 2021, MaxMem= 3355443200 cpu: 12.0 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-1.03351016D-03-3.15991462D-02-4.03281878D-03 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000193058 -0.000309961 -0.000235856 - 2 6 -0.000416295 -0.000754815 -0.001861866 - 3 6 0.000187294 0.000211973 -0.000240422 - 4 1 -0.000175780 -0.000017820 0.000324913 - 5 1 0.000489068 0.000458801 0.000085771 - 6 1 -0.000258531 0.000238518 0.000483593 - 7 1 0.000118899 0.000169554 0.000400279 - 8 1 0.000338740 -0.000276079 0.000413257 - 9 1 -0.000243947 0.000102673 0.000376316 - 10 1 -0.000232504 0.000177156 0.000254015 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001861866 RMS 0.000462395 - Leave Link 716 at Sat Jun 26 10:37:42 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000568040 RMS 0.000276928 - Search for a saddle point. - Step number 12 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 9 10 11 12 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00043 0.00048 0.00568 0.05550 0.05640 - Eigenvalues --- 0.05666 0.05783 0.10614 0.11622 0.11933 - Eigenvalues --- 0.13176 0.13494 0.13616 0.15453 0.17543 - Eigenvalues --- 0.29764 0.29905 0.30034 0.30220 0.31714 - Eigenvalues --- 0.32303 0.33069 0.33153 0.34487 - Eigenvectors required to have negative eigenvalues: - D10 D12 D11 D4 D2 - 1 0.40276 0.39937 0.39247 -0.34264 -0.33418 - D6 D7 D9 D8 D3 - 1 -0.33226 0.20779 0.20440 0.19749 -0.14764 - RFO step: Lambda0=8.408404069D-06 Lambda=-1.49702133D-04. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.06850229 RMS(Int)= 0.00305593 - Iteration 2 RMS(Cart)= 0.00326810 RMS(Int)= 0.00006513 - Iteration 3 RMS(Cart)= 0.00000677 RMS(Int)= 0.00006492 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006492 - ITry= 1 IFail=0 DXMaxC= 1.83D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.81602 0.00015 0.00000 -0.00034 -0.00034 2.81568 - R2 2.07883 -0.00030 0.00000 0.00140 0.00140 2.08023 - R3 2.08082 0.00055 0.00000 0.00037 0.00037 2.08119 - R4 2.06525 -0.00036 0.00000 -0.00159 -0.00159 2.06366 - R5 2.81595 0.00003 0.00000 -0.00019 -0.00019 2.81575 - R6 2.04723 -0.00003 0.00000 -0.00016 -0.00016 2.04707 - R7 2.08251 -0.00052 0.00000 -0.00201 -0.00201 2.08050 - R8 2.06276 0.00028 0.00000 0.00105 0.00105 2.06381 - R9 2.07970 0.00026 0.00000 0.00104 0.00104 2.08075 - A1 1.94979 -0.00023 0.00000 0.00042 0.00042 1.95022 - A2 1.95056 0.00057 0.00000 0.00034 0.00034 1.95090 - A3 1.95895 -0.00029 0.00000 -0.00097 -0.00097 1.95799 - A4 1.84685 -0.00019 0.00000 -0.00275 -0.00275 1.84410 - A5 1.87836 0.00037 0.00000 0.00004 0.00004 1.87840 - A6 1.87348 -0.00024 0.00000 0.00289 0.00289 1.87637 - A7 2.11026 0.00010 0.00000 -0.00133 -0.00156 2.10870 - A8 2.08642 -0.00009 0.00000 0.00133 0.00111 2.08753 - A9 2.08616 -0.00000 0.00000 0.00096 0.00074 2.08690 - A10 1.95185 -0.00043 0.00000 -0.00185 -0.00185 1.95000 - A11 1.95625 0.00019 0.00000 0.00151 0.00151 1.95776 - A12 1.95119 0.00026 0.00000 0.00021 0.00021 1.95140 - A13 1.87568 0.00021 0.00000 0.00198 0.00198 1.87766 - A14 1.84266 0.00012 0.00000 0.00138 0.00138 1.84403 - A15 1.88036 -0.00036 0.00000 -0.00324 -0.00324 1.87712 - D1 -0.84131 -0.00028 0.00000 -0.15269 -0.15269 -0.99400 - D2 2.27196 0.00013 0.00000 -0.11303 -0.11303 2.15893 - D3 1.22428 -0.00028 0.00000 -0.15566 -0.15566 1.06861 - D4 -1.94564 0.00012 0.00000 -0.11600 -0.11600 -2.06165 - D5 -2.95298 -0.00039 0.00000 -0.15237 -0.15237 -3.10535 - D6 0.16028 0.00002 0.00000 -0.11271 -0.11271 0.04757 - D7 1.03086 0.00021 0.00000 0.00258 0.00258 1.03344 - D8 3.13864 0.00031 0.00000 0.00489 0.00489 -3.13966 - D9 -1.03120 0.00017 0.00000 0.00193 0.00193 -1.02927 - D10 -2.08241 -0.00020 0.00000 -0.03708 -0.03707 -2.11948 - D11 0.02537 -0.00010 0.00000 -0.03477 -0.03476 -0.00940 - D12 2.13872 -0.00023 0.00000 -0.03773 -0.03773 2.10099 - Item Value Threshold Converged? - Maximum Force 0.000568 0.000015 NO - RMS Force 0.000277 0.000010 NO - Maximum Displacement 0.182671 0.000060 NO - RMS Displacement 0.068489 0.000040 NO - Predicted change in Energy=-7.765103D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 10:37:42 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.282779 0.111465 0.209268 - 2 6 0 -0.065095 -0.369007 0.624551 - 3 6 0 -1.250743 0.530884 0.556484 - 4 1 0 1.282581 0.479779 -0.828097 - 5 1 0 1.622295 0.958763 0.825479 - 6 1 0 2.040196 -0.671860 0.281870 - 7 1 0 -0.182963 -1.381791 0.990384 - 8 1 0 -1.429249 0.893039 -0.467760 - 9 1 0 -2.163578 0.036234 0.895283 - 10 1 0 -1.114629 1.434014 1.171474 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.489992 0.000000 - 3 C 2.591371 1.490033 0.000000 - 4 H 1.100809 2.155656 2.887457 0.000000 - 5 H 1.101318 2.156531 2.917154 1.754749 0.000000 - 6 H 1.092039 2.154391 3.514582 1.769825 1.768921 - 7 H 2.233463 1.083263 2.233103 2.986660 2.960463 - 8 H 2.902468 2.155648 1.100952 2.766704 3.314922 - 9 H 3.514776 2.154332 1.092122 3.878502 3.897276 - 10 H 2.902161 2.156741 1.101083 3.264270 2.799344 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.438941 0.000000 - 8 H 3.879163 2.975612 0.000000 - 9 H 4.306900 2.437760 1.769530 0.000000 - 10 H 3.896026 2.971456 1.754630 1.769284 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 5.74D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -1.295705 -0.198049 -0.000089 - 2 6 0 -0.000027 0.537677 -0.002127 - 3 6 0 1.295667 -0.198101 0.000258 - 4 1 0 -1.374794 -0.886846 -0.855123 - 5 1 0 -1.408071 -0.825189 0.898227 - 6 1 0 -2.153250 0.476979 -0.038870 - 7 1 0 0.000327 1.620915 0.005293 - 8 1 0 1.391670 -0.857216 -0.876354 - 9 1 0 2.153472 0.477843 0.000296 - 10 1 0 1.391036 -0.855651 0.878276 - --------------------------------------------------------------------- - Rotational constants (GHZ): 37.2641714 8.3470443 7.4427981 - Leave Link 202 at Sat Jun 26 10:37:42 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 75.3814000284 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 10:37:42 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 3.83D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 10:37:42 2021, MaxMem= 3355443200 cpu: 1.1 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 10:37:42 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 0.999880 -0.015181 -0.002953 0.000074 Ang= -1.77 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.548858361263 - Leave Link 401 at Sat Jun 26 10:37:43 2021, MaxMem= 3355443200 cpu: 2.6 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.510913378250 - DIIS: error= 4.14D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.510913378250 IErMin= 1 ErrMin= 4.14D-03 - ErrMax= 4.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-03 BMatP= 7.14D-03 - IDIUse=3 WtCom= 9.59D-01 WtEn= 4.14D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.514 Goal= None Shift= 0.000 - Gap= 0.669 Goal= None Shift= 0.000 - GapD= 0.514 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=4.23D-04 MaxDP=7.12D-03 OVMax= 2.06D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -118.514020471899 Delta-E= -0.003107093648 Rises=F Damp=F - DIIS: error= 4.62D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.514020471899 IErMin= 2 ErrMin= 4.62D-04 - ErrMax= 4.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-05 BMatP= 7.14D-03 - IDIUse=3 WtCom= 9.95D-01 WtEn= 4.62D-03 - Coeff-Com: -0.795D-01 0.108D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.792D-01 0.108D+01 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.306 Goal= None Shift= 0.000 - RMSDP=7.66D-05 MaxDP=1.43D-03 DE=-3.11D-03 OVMax= 3.39D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -118.514059682462 Delta-E= -0.000039210563 Rises=F Damp=F - DIIS: error= 1.17D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.514059682462 IErMin= 3 ErrMin= 1.17D-04 - ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-06 BMatP= 5.71D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 - Coeff-Com: -0.382D-02 0.194D-01 0.984D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.381D-02 0.194D-01 0.984D+00 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.306 Goal= None Shift= 0.000 - RMSDP=1.18D-05 MaxDP=1.88D-04 DE=-3.92D-05 OVMax= 7.91D-04 - - Cycle 4 Pass 0 IDiag 1: - E= -118.514060273944 Delta-E= -0.000000591482 Rises=F Damp=F - DIIS: error= 3.90D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.514060273944 IErMin= 4 ErrMin= 3.90D-05 - ErrMax= 3.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.35D-07 BMatP= 1.44D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.428D-02-0.736D-01 0.458D+00 0.611D+00 - Coeff: 0.428D-02-0.736D-01 0.458D+00 0.611D+00 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.306 Goal= None Shift= 0.000 - RMSDP=5.36D-06 MaxDP=1.16D-04 DE=-5.91D-07 OVMax= 1.86D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 5 Pass 1 IDiag 1: - E= -118.514057644021 Delta-E= 0.000002629923 Rises=F Damp=F - DIIS: error= 1.20D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.514057644021 IErMin= 1 ErrMin= 1.20D-05 - ErrMax= 1.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-08 BMatP= 5.59D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.306 Goal= None Shift= 0.000 - RMSDP=5.36D-06 MaxDP=1.16D-04 DE= 2.63D-06 OVMax= 9.09D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -118.514057651531 Delta-E= -0.000000007511 Rises=F Damp=F - DIIS: error= 1.11D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.514057651531 IErMin= 2 ErrMin= 1.11D-05 - ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-08 BMatP= 5.59D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.511D+00 0.489D+00 - Coeff: 0.511D+00 0.489D+00 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.306 Goal= None Shift= 0.000 - RMSDP=9.68D-07 MaxDP=2.65D-05 DE=-7.51D-09 OVMax= 3.19D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -118.514057667166 Delta-E= -0.000000015634 Rises=F Damp=F - DIIS: error= 3.36D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.514057667166 IErMin= 3 ErrMin= 3.36D-06 - ErrMax= 3.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-09 BMatP= 5.59D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.145D+00-0.132D-01 0.116D+01 - Coeff: -0.145D+00-0.132D-01 0.116D+01 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.306 Goal= None Shift= 0.000 - RMSDP=3.62D-07 MaxDP=7.97D-06 DE=-1.56D-08 OVMax= 2.80D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -118.514057667965 Delta-E= -0.000000000800 Rises=F Damp=F - DIIS: error= 1.01D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.514057667965 IErMin= 4 ErrMin= 1.01D-06 - ErrMax= 1.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-10 BMatP= 1.34D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.102D+00-0.514D-01 0.407D+00 0.747D+00 - Coeff: -0.102D+00-0.514D-01 0.407D+00 0.747D+00 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.306 Goal= None Shift= 0.000 - RMSDP=1.26D-07 MaxDP=3.68D-06 DE=-8.00D-10 OVMax= 4.31D-06 - - Cycle 9 Pass 1 IDiag 1: - E= -118.514057668033 Delta-E= -0.000000000068 Rises=F Damp=F - DIIS: error= 1.45D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.514057668033 IErMin= 5 ErrMin= 1.45D-07 - ErrMax= 1.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-12 BMatP= 1.96D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.318D-01-0.176D-01 0.108D+00 0.264D+00 0.677D+00 - Coeff: -0.318D-01-0.176D-01 0.108D+00 0.264D+00 0.677D+00 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.306 Goal= None Shift= 0.000 - RMSDP=1.70D-08 MaxDP=4.84D-07 DE=-6.78D-11 OVMax= 4.47D-07 - - Cycle 10 Pass 1 IDiag 1: - E= -118.514057668035 Delta-E= -0.000000000002 Rises=F Damp=F - DIIS: error= 5.46D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.514057668035 IErMin= 6 ErrMin= 5.46D-08 - ErrMax= 5.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.67D-13 BMatP= 7.29D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.163D-02-0.143D-02-0.247D-03 0.250D-01 0.260D+00 0.719D+00 - Coeff: -0.163D-02-0.143D-02-0.247D-03 0.250D-01 0.260D+00 0.719D+00 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.306 Goal= None Shift= 0.000 - RMSDP=6.26D-09 MaxDP=1.50D-07 DE=-1.93D-12 OVMax= 1.86D-07 - - SCF Done: E(UB3LYP) = -118.514057668 A.U. after 10 cycles - NFock= 10 Conv=0.63D-08 -V/T= 2.0052 - = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 - = 0.00000000000 - KE= 1.179045821816D+02 PE=-4.247410755922D+02 EE= 1.129410357142D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7541, after 0.7500 - Leave Link 502 at Sat Jun 26 10:37:48 2021, MaxMem= 3355443200 cpu: 44.3 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 10:37:48 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 10:37:48 2021, MaxMem= 3355443200 cpu: 3.4 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 10:37:48 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 10:37:50 2021, MaxMem= 3355443200 cpu: 12.5 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-8.34709620D-05-3.10724264D-02 3.51950296D-03 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000044319 0.000011208 -0.000082753 - 2 6 -0.000082183 -0.000117512 -0.000112420 - 3 6 -0.000098374 -0.000015491 0.000019257 - 4 1 0.000002213 -0.000022623 0.000082217 - 5 1 0.000061962 0.000038018 -0.000005212 - 6 1 -0.000015849 0.000001798 0.000043913 - 7 1 0.000051567 0.000034635 0.000045939 - 8 1 -0.000026940 0.000034897 0.000016358 - 9 1 0.000062009 0.000018897 -0.000026142 - 10 1 0.000001275 0.000016175 0.000018843 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000117512 RMS 0.000051924 - Leave Link 716 at Sat Jun 26 10:37:50 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000085110 RMS 0.000043314 - Search for a saddle point. - Step number 13 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 10 11 12 13 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00002 0.00049 0.00516 0.05548 0.05640 - Eigenvalues --- 0.05664 0.05782 0.10617 0.11621 0.11933 - Eigenvalues --- 0.13174 0.13493 0.13609 0.15453 0.17538 - Eigenvalues --- 0.29763 0.29905 0.30033 0.30217 0.31711 - Eigenvalues --- 0.32299 0.33069 0.33151 0.34483 - Eigenvectors required to have negative eigenvalues: - D4 D2 D6 D10 D12 - 1 -0.38384 -0.37540 -0.37346 0.35882 0.35554 - D11 D3 D1 D5 D7 - 1 0.35125 -0.19641 -0.18797 -0.18604 0.17148 - RFO step: Lambda0=1.312398659D-05 Lambda=-3.52015129D-06. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.717 - Iteration 1 RMS(Cart)= 0.06692095 RMS(Int)= 0.00273186 - Iteration 2 RMS(Cart)= 0.00267382 RMS(Int)= 0.00029743 - Iteration 3 RMS(Cart)= 0.00000219 RMS(Int)= 0.00029742 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029742 - ITry= 1 IFail=0 DXMaxC= 2.37D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.81568 0.00008 0.00000 -0.00044 -0.00044 2.81524 - R2 2.08023 -0.00009 0.00000 0.00204 0.00204 2.08227 - R3 2.08119 0.00005 0.00000 -0.00177 -0.00177 2.07942 - R4 2.06366 -0.00001 0.00000 0.00002 0.00002 2.06367 - R5 2.81575 0.00008 0.00000 0.00008 0.00008 2.81583 - R6 2.04707 -0.00002 0.00000 -0.00015 -0.00015 2.04692 - R7 2.08050 0.00000 0.00000 0.00173 0.00173 2.08223 - R8 2.06381 -0.00007 0.00000 -0.00056 -0.00056 2.06325 - R9 2.08075 0.00002 0.00000 -0.00135 -0.00135 2.07940 - A1 1.95022 0.00000 0.00000 0.00285 0.00285 1.95307 - A2 1.95090 0.00008 0.00000 -0.00404 -0.00404 1.94686 - A3 1.95799 -0.00005 0.00000 0.00088 0.00088 1.95887 - A4 1.84410 -0.00003 0.00000 -0.00257 -0.00257 1.84154 - A5 1.87840 0.00003 0.00000 -0.00305 -0.00305 1.87535 - A6 1.87637 -0.00003 0.00000 0.00586 0.00586 1.88223 - A7 2.10870 0.00008 0.00000 -0.00146 -0.00249 2.10622 - A8 2.08753 -0.00008 0.00000 0.00036 -0.00067 2.08686 - A9 2.08690 -0.00000 0.00000 0.00192 0.00089 2.08779 - A10 1.95000 0.00007 0.00000 0.00360 0.00360 1.95360 - A11 1.95776 -0.00003 0.00000 -0.00016 -0.00016 1.95760 - A12 1.95140 -0.00001 0.00000 -0.00352 -0.00352 1.94788 - A13 1.87766 -0.00002 0.00000 -0.00428 -0.00428 1.87338 - A14 1.84403 -0.00002 0.00000 0.00119 0.00119 1.84523 - A15 1.87712 0.00001 0.00000 0.00321 0.00321 1.88033 - D1 -0.99400 -0.00004 0.00000 -0.10834 -0.10837 -1.10237 - D2 2.15893 0.00000 0.00000 -0.19313 -0.19310 1.96583 - D3 1.06861 -0.00002 0.00000 -0.11238 -0.11241 0.95620 - D4 -2.06165 0.00002 0.00000 -0.19717 -0.19714 -2.25879 - D5 -3.10535 -0.00004 0.00000 -0.10707 -0.10710 3.07074 - D6 0.04757 0.00000 0.00000 -0.19186 -0.19183 -0.14425 - D7 1.03344 0.00001 0.00000 0.07131 0.07130 1.10474 - D8 -3.13966 0.00002 0.00000 0.06823 0.06822 -3.07143 - D9 -1.02927 0.00000 0.00000 0.06975 0.06974 -0.95954 - D10 -2.11948 -0.00003 0.00000 0.15606 0.15606 -1.96342 - D11 -0.00940 -0.00002 0.00000 0.15298 0.15299 0.14359 - D12 2.10099 -0.00004 0.00000 0.15450 0.15450 2.25549 - Item Value Threshold Converged? - Maximum Force 0.000085 0.000015 NO - RMS Force 0.000043 0.000010 NO - Maximum Displacement 0.236956 0.000060 NO - RMS Displacement 0.066909 0.000040 NO - Predicted change in Energy= 5.921775D-06 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 10:37:50 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.283800 0.113627 0.219746 - 2 6 0 -0.067652 -0.374825 0.612656 - 3 6 0 -1.246540 0.535616 0.572118 - 4 1 0 1.319009 0.418593 -0.838517 - 5 1 0 1.573118 1.007056 0.793262 - 6 1 0 2.056259 -0.643909 0.368115 - 7 1 0 -0.206081 -1.419071 0.864993 - 8 1 0 -1.464882 0.880935 -0.451207 - 9 1 0 -2.150367 0.056371 0.953567 - 10 1 0 -1.075071 1.447125 1.164204 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.489760 0.000000 - 3 C 2.589375 1.490075 0.000000 - 4 H 1.101891 2.158297 2.930124 0.000000 - 5 H 1.100383 2.152752 2.867339 1.753158 0.000000 - 6 H 1.092047 2.154810 3.513030 1.768731 1.771965 - 7 H 2.232768 1.083183 2.233637 2.933404 3.009450 - 8 H 2.931585 2.158933 1.101868 2.848477 3.285431 - 9 H 3.512161 2.154032 1.091826 3.921651 3.846277 - 10 H 2.869580 2.153741 1.100371 3.286395 2.710012 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.442529 0.000000 - 8 H 3.923630 2.933767 0.000000 - 9 H 4.304516 2.442340 1.767254 0.000000 - 10 H 3.848560 3.009942 1.755585 1.770544 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 8.48D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -1.294749 -0.198172 -0.000883 - 2 6 0 -0.000197 0.538917 0.014004 - 3 6 0 1.294626 -0.198332 -0.000887 - 4 1 0 -1.423505 -0.784135 -0.925131 - 5 1 0 -1.353867 -0.927740 0.820748 - 6 1 0 -2.152820 0.471930 0.084231 - 7 1 0 -0.000699 1.621070 -0.033239 - 8 1 0 1.424971 -0.782569 -0.925976 - 9 1 0 2.151695 0.472774 0.083564 - 10 1 0 1.356144 -0.925812 0.822401 - --------------------------------------------------------------------- - Rotational constants (GHZ): 37.2070666 8.3588895 7.4502394 - Leave Link 202 at Sat Jun 26 10:37:50 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 75.3962797767 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 10:37:50 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 3.82D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 10:37:50 2021, MaxMem= 3355443200 cpu: 1.2 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 10:37:50 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.999630 -0.027189 -0.000753 -0.000128 Ang= -3.12 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.548851882031 - Leave Link 401 at Sat Jun 26 10:37:50 2021, MaxMem= 3355443200 cpu: 2.4 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.510858837183 - DIIS: error= 6.22D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.510858837183 IErMin= 1 ErrMin= 6.22D-03 - ErrMax= 6.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-03 BMatP= 6.66D-03 - IDIUse=3 WtCom= 9.38D-01 WtEn= 6.22D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.514 Goal= None Shift= 0.000 - Gap= 0.670 Goal= None Shift= 0.000 - GapD= 0.514 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=5.41D-04 MaxDP=1.63D-02 OVMax= 3.47D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -118.513972159943 Delta-E= -0.003113322760 Rises=F Damp=F - DIIS: error= 1.29D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.513972159943 IErMin= 2 ErrMin= 1.29D-03 - ErrMax= 1.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-04 BMatP= 6.66D-03 - IDIUse=3 WtCom= 9.87D-01 WtEn= 1.29D-02 - Coeff-Com: -0.858D-01 0.109D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.847D-01 0.108D+01 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.306 Goal= None Shift= 0.000 - RMSDP=1.54D-04 MaxDP=4.86D-03 DE=-3.11D-03 OVMax= 9.90D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -118.514071037990 Delta-E= -0.000098878048 Rises=F Damp=F - DIIS: error= 3.37D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.514071037990 IErMin= 3 ErrMin= 3.37D-04 - ErrMax= 3.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-06 BMatP= 1.00D-04 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.37D-03 - Coeff-Com: 0.313D-02-0.133D+00 0.113D+01 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.312D-02-0.133D+00 0.113D+01 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.307 Goal= None Shift= 0.000 - RMSDP=4.23D-05 MaxDP=1.47D-03 DE=-9.89D-05 OVMax= 2.71D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -118.514076298034 Delta-E= -0.000005260044 Rises=F Damp=F - DIIS: error= 1.16D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.514076298034 IErMin= 4 ErrMin= 1.16D-04 - ErrMax= 1.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-06 BMatP= 7.19D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03 - Coeff-Com: 0.104D-01-0.179D+00 0.559D+00 0.609D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.104D-01-0.179D+00 0.559D+00 0.610D+00 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.307 Goal= None Shift= 0.000 - RMSDP=1.29D-05 MaxDP=3.59D-04 DE=-5.26D-06 OVMax= 5.98D-04 - - Cycle 5 Pass 0 IDiag 1: - E= -118.514077669359 Delta-E= -0.000001371325 Rises=F Damp=F - DIIS: error= 2.20D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.514077669359 IErMin= 5 ErrMin= 2.20D-05 - ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-07 BMatP= 4.54D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.206D-02-0.257D-01-0.448D-02 0.158D+00 0.870D+00 - Coeff: 0.206D-02-0.257D-01-0.448D-02 0.158D+00 0.870D+00 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.307 Goal= None Shift= 0.000 - RMSDP=3.58D-06 MaxDP=1.21D-04 DE=-1.37D-06 OVMax= 1.71D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 6 Pass 1 IDiag 1: - E= -118.514075641852 Delta-E= 0.000002027507 Rises=F Damp=F - DIIS: error= 5.98D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.514075641852 IErMin= 1 ErrMin= 5.98D-06 - ErrMax= 5.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-09 BMatP= 6.36D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.307 Goal= None Shift= 0.000 - RMSDP=3.58D-06 MaxDP=1.21D-04 DE= 2.03D-06 OVMax= 2.71D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -118.514075643191 Delta-E= -0.000000001339 Rises=F Damp=F - DIIS: error= 3.07D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.514075643191 IErMin= 2 ErrMin= 3.07D-06 - ErrMax= 3.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-09 BMatP= 6.36D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.413D+00 0.587D+00 - Coeff: 0.413D+00 0.587D+00 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.307 Goal= None Shift= 0.000 - RMSDP=3.55D-07 MaxDP=6.27D-06 DE=-1.34D-09 OVMax= 1.17D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -118.514075644125 Delta-E= -0.000000000934 Rises=F Damp=F - DIIS: error= 9.77D-07 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.514075644125 IErMin= 3 ErrMin= 9.77D-07 - ErrMax= 9.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-10 BMatP= 3.47D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.628D-01 0.209D+00 0.728D+00 - Coeff: 0.628D-01 0.209D+00 0.728D+00 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.307 Goal= None Shift= 0.000 - RMSDP=8.69D-08 MaxDP=3.88D-06 DE=-9.34D-10 OVMax= 3.40D-06 - - Cycle 9 Pass 1 IDiag 1: - E= -118.514075644195 Delta-E= -0.000000000071 Rises=F Damp=F - DIIS: error= 3.41D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.514075644195 IErMin= 4 ErrMin= 3.41D-07 - ErrMax= 3.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-11 BMatP= 2.56D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.588D-01-0.456D-01 0.218D+00 0.886D+00 - Coeff: -0.588D-01-0.456D-01 0.218D+00 0.886D+00 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.307 Goal= None Shift= 0.000 - RMSDP=4.52D-08 MaxDP=1.31D-06 DE=-7.09D-11 OVMax= 1.56D-06 - - Cycle 10 Pass 1 IDiag 1: - E= -118.514075644208 Delta-E= -0.000000000012 Rises=F Damp=F - DIIS: error= 8.35D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.514075644208 IErMin= 5 ErrMin= 8.35D-08 - ErrMax= 8.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-12 BMatP= 3.33D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.192D-01-0.282D-01-0.114D-01 0.217D+00 0.842D+00 - Coeff: -0.192D-01-0.282D-01-0.114D-01 0.217D+00 0.842D+00 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.307 Goal= None Shift= 0.000 - RMSDP=1.02D-08 MaxDP=2.87D-07 DE=-1.22D-11 OVMax= 3.60D-07 - - Cycle 11 Pass 1 IDiag 1: - E= -118.514075644208 Delta-E= -0.000000000001 Rises=F Damp=F - DIIS: error= 1.72D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.514075644208 IErMin= 6 ErrMin= 1.72D-08 - ErrMax= 1.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.39D-14 BMatP= 1.83D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.342D-03-0.261D-02-0.170D-01-0.145D-01 0.137D+00 0.896D+00 - Coeff: 0.342D-03-0.261D-02-0.170D-01-0.145D-01 0.137D+00 0.896D+00 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.307 Goal= None Shift= 0.000 - RMSDP=3.18D-09 MaxDP=6.84D-08 DE=-7.67D-13 OVMax= 1.18D-07 - - SCF Done: E(UB3LYP) = -118.514075644 A.U. after 11 cycles - NFock= 11 Conv=0.32D-08 -V/T= 2.0052 - = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 - = 0.00000000000 - KE= 1.179052783224D+02 PE=-4.247709211163D+02 EE= 1.129552873729D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7541, after 0.7500 - Leave Link 502 at Sat Jun 26 10:37:55 2021, MaxMem= 3355443200 cpu: 45.8 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 10:37:56 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 10:37:56 2021, MaxMem= 3355443200 cpu: 3.6 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 10:37:56 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 10:37:57 2021, MaxMem= 3355443200 cpu: 12.6 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole = 3.57508465D-04-3.19324374D-02-2.14550649D-02 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000124978 0.000467360 0.000190818 - 2 6 0.000074124 0.000378205 0.000151415 - 3 6 -0.000043097 0.000051351 0.000327531 - 4 1 0.000027380 -0.000217820 -0.000223422 - 5 1 0.000114198 -0.000336542 -0.000009624 - 6 1 0.000022241 0.000038008 -0.000013626 - 7 1 -0.000113605 -0.000130454 -0.000161788 - 8 1 0.000040903 0.000042064 -0.000113369 - 9 1 -0.000170171 -0.000093178 0.000084828 - 10 1 -0.000076951 -0.000198994 -0.000232763 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000467360 RMS 0.000182323 - Leave Link 716 at Sat Jun 26 10:37:57 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000525359 RMS 0.000164557 - Search for a saddle point. - Step number 14 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 10 11 13 14 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00026 0.00057 0.00522 0.05548 0.05640 - Eigenvalues --- 0.05664 0.05782 0.10595 0.11620 0.11932 - Eigenvalues --- 0.13172 0.13493 0.13608 0.15446 0.17535 - Eigenvalues --- 0.29761 0.29905 0.30032 0.30217 0.31710 - Eigenvalues --- 0.32298 0.33068 0.33151 0.34482 - Eigenvectors required to have negative eigenvalues: - D2 D4 D6 D10 D12 - 1 0.38632 0.38565 0.37826 -0.37133 -0.36945 - D11 D1 D3 D5 D7 - 1 -0.36310 0.16970 0.16902 0.16164 -0.15462 - RFO step: Lambda0=3.462781315D-05 Lambda=-9.80142873D-06. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.04695384 RMS(Int)= 0.00132171 - Iteration 2 RMS(Cart)= 0.00127753 RMS(Int)= 0.00015699 - Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00015699 - ITry= 1 IFail=0 DXMaxC= 1.70D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.81524 0.00026 0.00000 0.00063 0.00063 2.81587 - R2 2.08227 0.00016 0.00000 -0.00131 -0.00131 2.08097 - R3 2.07942 -0.00025 0.00000 0.00090 0.00090 2.08032 - R4 2.06367 -0.00001 0.00000 -0.00001 -0.00001 2.06366 - R5 2.81583 0.00007 0.00000 0.00007 0.00007 2.81591 - R6 2.04692 0.00010 0.00000 0.00021 0.00021 2.04713 - R7 2.08223 0.00011 0.00000 -0.00130 -0.00130 2.08093 - R8 2.06325 0.00021 0.00000 0.00043 0.00043 2.06368 - R9 2.07940 -0.00030 0.00000 0.00092 0.00092 2.08032 - A1 1.95307 -0.00007 0.00000 -0.00192 -0.00192 1.95114 - A2 1.94686 0.00019 0.00000 0.00376 0.00376 1.95062 - A3 1.95887 -0.00004 0.00000 -0.00145 -0.00145 1.95742 - A4 1.84154 0.00015 0.00000 0.00265 0.00265 1.84418 - A5 1.87535 -0.00009 0.00000 0.00151 0.00151 1.87686 - A6 1.88223 -0.00015 0.00000 -0.00448 -0.00448 1.87776 - A7 2.10622 0.00053 0.00000 0.00378 0.00323 2.10945 - A8 2.08686 -0.00020 0.00000 0.00061 0.00006 2.08692 - A9 2.08779 -0.00033 0.00000 -0.00050 -0.00104 2.08675 - A10 1.95360 -0.00010 0.00000 -0.00269 -0.00269 1.95091 - A11 1.95760 0.00001 0.00000 -0.00011 -0.00011 1.95750 - A12 1.94788 0.00010 0.00000 0.00288 0.00288 1.95076 - A13 1.87338 0.00005 0.00000 0.00358 0.00358 1.87696 - A14 1.84523 -0.00005 0.00000 -0.00118 -0.00118 1.84405 - A15 1.88033 -0.00001 0.00000 -0.00252 -0.00252 1.87781 - D1 -1.10237 -0.00012 0.00000 0.06460 0.06459 -1.03778 - D2 1.96583 -0.00021 0.00000 0.12602 0.12603 2.09186 - D3 0.95620 0.00016 0.00000 0.06917 0.06917 1.02537 - D4 -2.25879 0.00006 0.00000 0.13059 0.13060 -2.12818 - D5 3.07074 0.00007 0.00000 0.06506 0.06504 3.13578 - D6 -0.14425 -0.00002 0.00000 0.12647 0.12648 -0.01777 - D7 1.10474 -0.00005 0.00000 -0.06324 -0.06325 1.04149 - D8 -3.07143 -0.00005 0.00000 -0.06061 -0.06062 -3.13206 - D9 -0.95954 0.00001 0.00000 -0.06188 -0.06189 -1.02143 - D10 -1.96342 0.00004 0.00000 -0.12474 -0.12473 -2.08815 - D11 0.14359 0.00003 0.00000 -0.12211 -0.12210 0.02149 - D12 2.25549 0.00010 0.00000 -0.12338 -0.12337 2.13212 - Item Value Threshold Converged? - Maximum Force 0.000525 0.000015 NO - RMS Force 0.000165 0.000010 NO - Maximum Displacement 0.170498 0.000060 NO - RMS Displacement 0.046944 0.000040 NO - Predicted change in Energy= 1.446834D-05 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 10:37:57 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.283297 0.111950 0.210295 - 2 6 0 -0.065752 -0.369680 0.620751 - 3 6 0 -1.249955 0.532951 0.562798 - 4 1 0 1.295215 0.450385 -0.837543 - 5 1 0 1.605835 0.979366 0.806486 - 6 1 0 2.046308 -0.662306 0.314701 - 7 1 0 -0.189305 -1.392615 0.955216 - 8 1 0 -1.433935 0.900480 -0.458807 - 9 1 0 -2.161887 0.038353 0.903878 - 10 1 0 -1.108227 1.432633 1.181161 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.490092 0.000000 - 3 C 2.592078 1.490114 0.000000 - 4 H 1.101201 2.156700 2.906142 0.000000 - 5 H 1.100857 2.156068 2.900726 1.754747 0.000000 - 6 H 1.092044 2.154088 3.515046 1.769149 1.769451 - 7 H 2.233200 1.083295 2.233109 2.968911 2.978413 - 8 H 2.907374 2.156543 1.101182 2.791825 3.293538 - 9 H 3.515077 2.154167 1.092054 3.892797 3.884678 - 10 H 2.899340 2.156188 1.100858 3.288846 2.777043 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.437535 0.000000 - 8 H 3.892648 2.967633 0.000000 - 9 H 4.306618 2.437495 1.769205 0.000000 - 10 H 3.884664 2.979513 1.754641 1.769492 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 6.08D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -1.296034 -0.198022 -0.000147 - 2 6 0 -0.000008 0.537291 0.002319 - 3 6 0 1.296044 -0.198020 -0.000130 - 4 1 0 -1.395205 -0.848717 -0.882986 - 5 1 0 -1.389296 -0.863675 0.871687 - 6 1 0 -2.153285 0.478450 0.007986 - 7 1 0 0.000082 1.620559 -0.005328 - 8 1 0 1.396617 -0.845776 -0.884945 - 9 1 0 2.153331 0.478366 0.011781 - 10 1 0 1.387745 -0.866704 0.869549 - --------------------------------------------------------------------- - Rotational constants (GHZ): 37.2813951 8.3428700 7.4401730 - Leave Link 202 at Sat Jun 26 10:37:57 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 75.3757290527 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 10:37:57 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 3.83D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 10:37:58 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 10:37:58 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.999810 0.019509 0.000077 0.000125 Ang= 2.24 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.548857267278 - Leave Link 401 at Sat Jun 26 10:37:58 2021, MaxMem= 3355443200 cpu: 2.6 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.512469742188 - DIIS: error= 4.48D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.512469742188 IErMin= 1 ErrMin= 4.48D-03 - ErrMax= 4.48D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-03 BMatP= 3.28D-03 - IDIUse=3 WtCom= 9.55D-01 WtEn= 4.48D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.514 Goal= None Shift= 0.000 - Gap= 0.669 Goal= None Shift= 0.000 - GapD= 0.514 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=3.85D-04 MaxDP=1.17D-02 OVMax= 2.48D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -118.514007716661 Delta-E= -0.001537974474 Rises=F Damp=F - DIIS: error= 9.25D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.514007716661 IErMin= 2 ErrMin= 9.25D-04 - ErrMax= 9.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-05 BMatP= 3.28D-03 - IDIUse=3 WtCom= 9.91D-01 WtEn= 9.25D-03 - Coeff-Com: -0.861D-01 0.109D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.853D-01 0.109D+01 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.306 Goal= None Shift= 0.000 - RMSDP=1.10D-04 MaxDP=3.52D-03 DE=-1.54D-03 OVMax= 7.12D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -118.514058125390 Delta-E= -0.000050408729 Rises=F Damp=F - DIIS: error= 2.43D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.514058125390 IErMin= 3 ErrMin= 2.43D-04 - ErrMax= 2.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-06 BMatP= 5.08D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.43D-03 - Coeff-Com: -0.742D-03-0.869D-01 0.109D+01 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.740D-03-0.867D-01 0.109D+01 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.306 Goal= None Shift= 0.000 - RMSDP=3.02D-05 MaxDP=1.04D-03 DE=-5.04D-05 OVMax= 1.89D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -118.514060805988 Delta-E= -0.000002680599 Rises=F Damp=F - DIIS: error= 1.23D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.514060805988 IErMin= 4 ErrMin= 1.23D-04 - ErrMax= 1.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-06 BMatP= 4.16D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03 - Coeff-Com: 0.107D-01-0.185D+00 0.554D+00 0.620D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.107D-01-0.185D+00 0.553D+00 0.621D+00 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.306 Goal= None Shift= 0.000 - RMSDP=1.06D-05 MaxDP=3.06D-04 DE=-2.68D-06 OVMax= 5.02D-04 - - Cycle 5 Pass 0 IDiag 1: - E= -118.514061670330 Delta-E= -0.000000864341 Rises=F Damp=F - DIIS: error= 1.54D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.514061670330 IErMin= 5 ErrMin= 1.54D-05 - ErrMax= 1.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-08 BMatP= 2.83D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.254D-02-0.340D-01 0.219D-01 0.156D+00 0.853D+00 - Coeff: 0.254D-02-0.340D-01 0.219D-01 0.156D+00 0.853D+00 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.306 Goal= None Shift= 0.000 - RMSDP=2.62D-06 MaxDP=8.26D-05 DE=-8.64D-07 OVMax= 1.20D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 6 Pass 1 IDiag 1: - E= -118.514058765496 Delta-E= 0.000002904834 Rises=F Damp=F - DIIS: error= 4.86D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.514058765496 IErMin= 1 ErrMin= 4.86D-06 - ErrMax= 4.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-09 BMatP= 5.78D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.306 Goal= None Shift= 0.000 - RMSDP=2.62D-06 MaxDP=8.26D-05 DE= 2.90D-06 OVMax= 2.44D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -118.514058766551 Delta-E= -0.000000001055 Rises=F Damp=F - DIIS: error= 4.07D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.514058766551 IErMin= 2 ErrMin= 4.07D-06 - ErrMax= 4.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-09 BMatP= 5.78D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.424D+00 0.576D+00 - Coeff: 0.424D+00 0.576D+00 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.306 Goal= None Shift= 0.000 - RMSDP=3.48D-07 MaxDP=5.39D-06 DE=-1.06D-09 OVMax= 1.11D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -118.514058767467 Delta-E= -0.000000000916 Rises=F Damp=F - DIIS: error= 9.92D-07 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.514058767467 IErMin= 3 ErrMin= 9.92D-07 - ErrMax= 9.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-10 BMatP= 3.32D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.894D-01 0.203D+00 0.707D+00 - Coeff: 0.894D-01 0.203D+00 0.707D+00 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.306 Goal= None Shift= 0.000 - RMSDP=7.75D-08 MaxDP=3.73D-06 DE=-9.16D-10 OVMax= 3.18D-06 - - Cycle 9 Pass 1 IDiag 1: - E= -118.514058767516 Delta-E= -0.000000000049 Rises=F Damp=F - DIIS: error= 2.91D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.514058767516 IErMin= 4 ErrMin= 2.91D-07 - ErrMax= 2.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-11 BMatP= 1.79D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.687D-01-0.661D-01 0.226D+00 0.909D+00 - Coeff: -0.687D-01-0.661D-01 0.226D+00 0.909D+00 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.306 Goal= None Shift= 0.000 - RMSDP=3.73D-08 MaxDP=7.72D-07 DE=-4.93D-11 OVMax= 1.42D-06 - - Cycle 10 Pass 1 IDiag 1: - E= -118.514058767528 Delta-E= -0.000000000011 Rises=F Damp=F - DIIS: error= 4.76D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.514058767528 IErMin= 5 ErrMin= 4.76D-08 - ErrMax= 4.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-13 BMatP= 2.71D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.109D-01-0.172D-01-0.209D-01 0.898D-01 0.959D+00 - Coeff: -0.109D-01-0.172D-01-0.209D-01 0.898D-01 0.959D+00 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.306 Goal= None Shift= 0.000 - RMSDP=6.57D-09 MaxDP=1.06D-07 DE=-1.13D-11 OVMax= 3.08D-07 - - SCF Done: E(UB3LYP) = -118.514058768 A.U. after 10 cycles - NFock= 10 Conv=0.66D-08 -V/T= 2.0052 - = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 - = 0.00000000000 - KE= 1.179043598472D+02 PE=-4.247295919352D+02 EE= 1.129354442678D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7541, after 0.7500 - Leave Link 502 at Sat Jun 26 10:38:03 2021, MaxMem= 3355443200 cpu: 40.8 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 10:38:03 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 10:38:03 2021, MaxMem= 3355443200 cpu: 3.4 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 10:38:03 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 10:38:04 2021, MaxMem= 3355443200 cpu: 12.1 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole =-2.12873396D-05-3.10202934D-02-3.32994789D-03 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000018396 -0.000032388 -0.000022716 - 2 6 -0.000027875 -0.000072755 0.000055582 - 3 6 -0.000009346 -0.000007157 0.000000456 - 4 1 0.000001683 0.000009509 0.000021556 - 5 1 0.000009424 0.000028713 -0.000012069 - 6 1 -0.000010587 0.000012245 0.000009108 - 7 1 0.000010355 0.000029761 -0.000032408 - 8 1 -0.000021789 0.000015991 -0.000002141 - 9 1 0.000022225 0.000007016 -0.000010137 - 10 1 0.000007514 0.000009066 -0.000007229 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000072755 RMS 0.000023649 - Leave Link 716 at Sat Jun 26 10:38:05 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000039290 RMS 0.000015327 - Search for a saddle point. - Step number 15 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 10 11 12 13 14 - 15 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00025 0.00050 0.00514 0.05548 0.05638 - Eigenvalues --- 0.05664 0.05782 0.10616 0.11621 0.11933 - Eigenvalues --- 0.13172 0.13493 0.13607 0.15453 0.17534 - Eigenvalues --- 0.29761 0.29905 0.30032 0.30216 0.31709 - Eigenvalues --- 0.32296 0.33069 0.33151 0.34480 - Eigenvectors required to have negative eigenvalues: - D10 D12 D11 D2 D4 - 1 -0.38485 -0.38279 -0.37608 0.37449 0.37278 - D6 D7 D9 D8 D1 - 1 0.36618 -0.16672 -0.16466 -0.15795 0.15633 - RFO step: Lambda0=1.002811972D-06 Lambda=-7.92930076D-08. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00826114 RMS(Int)= 0.00004844 - Iteration 2 RMS(Cart)= 0.00004427 RMS(Int)= 0.00000795 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000795 - ITry= 1 IFail=0 DXMaxC= 3.06D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.81587 0.00002 0.00000 0.00011 0.00011 2.81598 - R2 2.08097 -0.00002 0.00000 -0.00034 -0.00034 2.08063 - R3 2.08032 0.00002 0.00000 0.00041 0.00041 2.08072 - R4 2.06366 -0.00002 0.00000 -0.00013 -0.00013 2.06354 - R5 2.81591 0.00002 0.00000 0.00006 0.00006 2.81597 - R6 2.04713 -0.00004 0.00000 -0.00021 -0.00021 2.04692 - R7 2.08093 0.00001 0.00000 -0.00029 -0.00029 2.08065 - R8 2.06368 -0.00002 0.00000 -0.00013 -0.00013 2.06355 - R9 2.08032 0.00000 0.00000 0.00037 0.00037 2.08069 - A1 1.95114 0.00000 0.00000 -0.00030 -0.00030 1.95085 - A2 1.95062 0.00002 0.00000 0.00044 0.00044 1.95106 - A3 1.95742 -0.00000 0.00000 0.00002 0.00002 1.95744 - A4 1.84418 -0.00002 0.00000 -0.00040 -0.00040 1.84378 - A5 1.87686 0.00001 0.00000 0.00066 0.00066 1.87752 - A6 1.87776 -0.00000 0.00000 -0.00044 -0.00044 1.87732 - A7 2.10945 -0.00002 0.00000 -0.00034 -0.00037 2.10908 - A8 2.08692 0.00000 0.00000 0.00011 0.00008 2.08701 - A9 2.08675 0.00002 0.00000 0.00037 0.00034 2.08709 - A10 1.95091 0.00004 0.00000 0.00005 0.00005 1.95097 - A11 1.95750 -0.00001 0.00000 -0.00008 -0.00008 1.95741 - A12 1.95076 -0.00001 0.00000 0.00023 0.00023 1.95099 - A13 1.87696 -0.00001 0.00000 0.00054 0.00054 1.87750 - A14 1.84405 -0.00002 0.00000 -0.00029 -0.00029 1.84375 - A15 1.87781 0.00001 0.00000 -0.00046 -0.00046 1.87735 - D1 -1.03778 0.00000 0.00000 0.00770 0.00770 -1.03008 - D2 2.09186 0.00000 0.00000 0.02157 0.02157 2.11343 - D3 1.02537 -0.00001 0.00000 0.00728 0.00728 1.03265 - D4 -2.12818 -0.00001 0.00000 0.02116 0.02116 -2.10703 - D5 3.13578 -0.00000 0.00000 0.00705 0.00705 -3.14036 - D6 -0.01777 -0.00001 0.00000 0.02092 0.02092 0.00315 - D7 1.04149 0.00000 0.00000 -0.01267 -0.01267 1.02882 - D8 -3.13206 0.00000 0.00000 -0.01200 -0.01200 3.13913 - D9 -1.02143 0.00000 0.00000 -0.01249 -0.01249 -1.03391 - D10 -2.08815 0.00000 0.00000 -0.02654 -0.02654 -2.11469 - D11 0.02149 0.00001 0.00000 -0.02587 -0.02587 -0.00437 - D12 2.13212 0.00000 0.00000 -0.02636 -0.02636 2.10577 - Item Value Threshold Converged? - Maximum Force 0.000039 0.000015 NO - RMS Force 0.000015 0.000010 NO - Maximum Displacement 0.030637 0.000060 NO - RMS Displacement 0.008261 0.000040 NO - Predicted change in Energy= 4.637821D-07 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 10:38:05 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.282789 0.111191 0.208181 - 2 6 0 -0.065721 -0.369822 0.621341 - 3 6 0 -1.250143 0.532442 0.561306 - 4 1 0 1.291446 0.453418 -0.838268 - 5 1 0 1.609024 0.976284 0.806133 - 6 1 0 2.044971 -0.664424 0.307733 - 7 1 0 -0.186163 -1.387773 0.971429 - 8 1 0 -1.427312 0.906768 -0.458870 - 9 1 0 -2.163848 0.035109 0.893318 - 10 1 0 -1.113449 1.428324 1.186632 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.490153 0.000000 - 3 C 2.591890 1.490148 0.000000 - 4 H 1.101022 2.156406 2.902538 0.000000 - 5 H 1.101072 2.156599 2.903751 1.754508 0.000000 - 6 H 1.091976 2.154104 3.514906 1.769375 1.769286 - 7 H 2.233217 1.083186 2.233267 2.974611 2.973009 - 8 H 2.902162 2.156494 1.101030 2.782286 3.290045 - 9 H 3.514898 2.154084 1.091984 3.887471 3.889470 - 10 H 2.904163 2.156529 1.101055 3.291532 2.785854 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.437557 0.000000 - 8 H 3.887553 2.975084 0.000000 - 9 H 4.306555 2.437609 1.769374 0.000000 - 10 H 3.889432 2.972638 1.754482 1.769300 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.02D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -1.295945 -0.198051 0.000024 - 2 6 0 0.000002 0.537529 -0.000368 - 3 6 0 1.295945 -0.198046 0.000021 - 4 1 0 -1.391354 -0.857855 -0.876222 - 5 1 0 -1.392690 -0.855060 0.878283 - 6 1 0 -2.153286 0.478244 -0.001586 - 7 1 0 -0.000046 1.620714 0.000860 - 8 1 0 1.390931 -0.858854 -0.875523 - 9 1 0 2.153269 0.478280 -0.002827 - 10 1 0 1.393163 -0.854059 0.878951 - --------------------------------------------------------------------- - Rotational constants (GHZ): 37.2702602 8.3441083 7.4405428 - Leave Link 202 at Sat Jun 26 10:38:05 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 75.3760283000 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 10:38:05 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 3.83D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 10:38:05 2021, MaxMem= 3355443200 cpu: 1.1 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 10:38:05 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999994 0.003376 -0.000084 -0.000008 Ang= 0.39 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -118.548862223769 - Leave Link 401 at Sat Jun 26 10:38:05 2021, MaxMem= 3355443200 cpu: 2.7 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -118.514009646203 - DIIS: error= 8.54D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.514009646203 IErMin= 1 ErrMin= 8.54D-04 - ErrMax= 8.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-04 BMatP= 1.05D-04 - IDIUse=3 WtCom= 9.91D-01 WtEn= 8.54D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.514 Goal= None Shift= 0.000 - Gap= 0.669 Goal= None Shift= 0.000 - RMSDP=7.19D-05 MaxDP=2.31D-03 OVMax= 4.61D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -118.514059385720 Delta-E= -0.000049739517 Rises=F Damp=F - DIIS: error= 1.75D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.514059385720 IErMin= 2 ErrMin= 1.75D-04 - ErrMax= 1.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-06 BMatP= 1.05D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.75D-03 - Coeff-Com: -0.878D-01 0.109D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.876D-01 0.109D+01 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.306 Goal= None Shift= 0.000 - RMSDP=2.15D-05 MaxDP=7.32D-04 DE=-4.97D-05 OVMax= 1.35D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -118.514061191269 Delta-E= -0.000001805549 Rises=F Damp=F - DIIS: error= 4.49D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.514061191269 IErMin= 3 ErrMin= 4.49D-05 - ErrMax= 4.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 1.74D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.150D-01-0.301D+00 0.129D+01 - Coeff: 0.150D-01-0.301D+00 0.129D+01 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.306 Goal= None Shift= 0.000 - RMSDP=6.35D-06 MaxDP=2.34D-04 DE=-1.81D-06 OVMax= 4.10D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 4 Pass 1 IDiag 1: - E= -118.514058369380 Delta-E= 0.000002821889 Rises=F Damp=F - DIIS: error= 6.07D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.514058369380 IErMin= 1 ErrMin= 6.07D-06 - ErrMax= 6.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-09 BMatP= 7.02D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.306 Goal= None Shift= 0.000 - RMSDP=6.35D-06 MaxDP=2.34D-04 DE= 2.82D-06 OVMax= 4.02D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -118.514058371380 Delta-E= -0.000000002000 Rises=F Damp=F - DIIS: error= 4.32D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.514058371380 IErMin= 2 ErrMin= 4.32D-06 - ErrMax= 4.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-09 BMatP= 7.02D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.431D+00 0.569D+00 - Coeff: 0.431D+00 0.569D+00 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.306 Goal= None Shift= 0.000 - RMSDP=2.94D-07 MaxDP=7.23D-06 DE=-2.00D-09 OVMax= 1.11D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -118.514058372532 Delta-E= -0.000000001151 Rises=F Damp=F - DIIS: error= 1.13D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.514058372532 IErMin= 3 ErrMin= 1.13D-06 - ErrMax= 1.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-10 BMatP= 4.49D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.469D-01 0.157D+00 0.890D+00 - Coeff: -0.469D-01 0.157D+00 0.890D+00 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.306 Goal= None Shift= 0.000 - RMSDP=1.32D-07 MaxDP=4.52D-06 DE=-1.15D-09 OVMax= 8.16D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -118.514058372674 Delta-E= -0.000000000142 Rises=F Damp=F - DIIS: error= 3.42D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.514058372674 IErMin= 4 ErrMin= 3.42D-07 - ErrMax= 3.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-11 BMatP= 3.48D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.658D-01-0.461D-01 0.158D+00 0.954D+00 - Coeff: -0.658D-01-0.461D-01 0.158D+00 0.954D+00 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.306 Goal= None Shift= 0.000 - RMSDP=6.12D-08 MaxDP=2.09D-06 DE=-1.42D-10 OVMax= 3.01D-06 - - Cycle 8 Pass 1 IDiag 1: - E= -118.514058372686 Delta-E= -0.000000000012 Rises=F Damp=F - DIIS: error= 7.42D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.514058372686 IErMin= 5 ErrMin= 7.42D-08 - ErrMax= 7.42D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-12 BMatP= 2.35D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.221D-01-0.220D-01 0.264D-01 0.341D+00 0.676D+00 - Coeff: -0.221D-01-0.220D-01 0.264D-01 0.341D+00 0.676D+00 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.306 Goal= None Shift= 0.000 - RMSDP=1.15D-08 MaxDP=3.80D-07 DE=-1.24D-11 OVMax= 3.93D-07 - - Cycle 9 Pass 1 IDiag 1: - E= -118.514058372687 Delta-E= -0.000000000001 Rises=F Damp=F - DIIS: error= 3.15D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.514058372687 IErMin= 6 ErrMin= 3.15D-08 - ErrMax= 3.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-13 BMatP= 1.88D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.147D-02-0.368D-02-0.679D-02 0.280D-01 0.251D+00 0.733D+00 - Coeff: -0.147D-02-0.368D-02-0.679D-02 0.280D-01 0.251D+00 0.733D+00 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.306 Goal= None Shift= 0.000 - RMSDP=2.70D-09 MaxDP=1.22D-07 DE=-6.25D-13 OVMax= 1.11D-07 - - SCF Done: E(UB3LYP) = -118.514058373 A.U. after 9 cycles - NFock= 9 Conv=0.27D-08 -V/T= 2.0052 - = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 - = 0.00000000000 - KE= 1.179044034048D+02 PE=-4.247302146869D+02 EE= 1.129357246094D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7541, after 0.7500 - Leave Link 502 at Sat Jun 26 10:38:10 2021, MaxMem= 3355443200 cpu: 41.1 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 10:38:10 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 10:38:10 2021, MaxMem= 3355443200 cpu: 3.6 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 10:38:10 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 10:38:12 2021, MaxMem= 3355443200 cpu: 12.7 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole = 3.43488263D-06-3.10086212D-02 5.63745359D-04 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000012451 0.000011679 -0.000003043 - 2 6 0.000015285 0.000074026 -0.000037893 - 3 6 0.000003109 -0.000005469 -0.000015168 - 4 1 -0.000000743 -0.000011331 0.000003871 - 5 1 -0.000009171 -0.000011566 0.000008169 - 6 1 0.000021658 -0.000014456 -0.000002649 - 7 1 -0.000006778 -0.000020348 0.000014120 - 8 1 0.000008920 -0.000020815 0.000009209 - 9 1 -0.000021248 -0.000000170 0.000007483 - 10 1 0.000001421 -0.000001550 0.000015901 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000074026 RMS 0.000019022 - Leave Link 716 at Sat Jun 26 10:38:12 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000036600 RMS 0.000013211 - Search for a saddle point. - Step number 16 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 10 11 12 13 14 - 15 16 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00032 0.00052 0.00507 0.05548 0.05636 - Eigenvalues --- 0.05664 0.05782 0.10616 0.11621 0.11933 - Eigenvalues --- 0.13171 0.13493 0.13604 0.15453 0.17531 - Eigenvalues --- 0.29760 0.29904 0.30032 0.30215 0.31708 - Eigenvalues --- 0.32295 0.33069 0.33150 0.34478 - Eigenvectors required to have negative eigenvalues: - D2 D4 D10 D12 D6 - 1 0.38141 0.38134 -0.37958 -0.37915 0.37357 - D11 D1 D3 D7 D9 - 1 -0.37174 0.15797 0.15790 -0.15613 -0.15570 - RFO step: Lambda0=3.554941302D-08 Lambda=-4.19727945D-08. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00151636 RMS(Int)= 0.00000148 - Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000017 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 - ITry= 1 IFail=0 DXMaxC= 5.29D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.81598 -0.00001 0.00000 -0.00005 -0.00005 2.81593 - R2 2.08063 -0.00001 0.00000 0.00003 0.00003 2.08066 - R3 2.08072 -0.00001 0.00000 -0.00008 -0.00008 2.08065 - R4 2.06354 0.00003 0.00000 0.00008 0.00008 2.06362 - R5 2.81597 -0.00001 0.00000 -0.00004 -0.00004 2.81593 - R6 2.04692 0.00002 0.00000 0.00009 0.00009 2.04701 - R7 2.08065 -0.00002 0.00000 0.00001 0.00001 2.08065 - R8 2.06355 0.00002 0.00000 0.00007 0.00007 2.06362 - R9 2.08069 0.00001 0.00000 -0.00004 -0.00004 2.08065 - A1 1.95085 -0.00000 0.00000 0.00006 0.00006 1.95091 - A2 1.95106 -0.00002 0.00000 -0.00017 -0.00017 1.95090 - A3 1.95744 0.00001 0.00000 0.00004 0.00004 1.95749 - A4 1.84378 0.00001 0.00000 0.00014 0.00014 1.84392 - A5 1.87752 -0.00001 0.00000 -0.00014 -0.00014 1.87738 - A6 1.87732 0.00000 0.00000 0.00007 0.00007 1.87738 - A7 2.10908 0.00004 0.00000 0.00024 0.00024 2.10932 - A8 2.08701 -0.00001 0.00000 -0.00008 -0.00008 2.08693 - A9 2.08709 -0.00002 0.00000 -0.00016 -0.00016 2.08693 - A10 1.95097 -0.00002 0.00000 -0.00008 -0.00008 1.95088 - A11 1.95741 0.00002 0.00000 0.00008 0.00008 1.95749 - A12 1.95099 -0.00001 0.00000 -0.00007 -0.00007 1.95092 - A13 1.87750 0.00000 0.00000 -0.00011 -0.00011 1.87738 - A14 1.84375 0.00002 0.00000 0.00017 0.00017 1.84392 - A15 1.87735 -0.00001 0.00000 0.00003 0.00003 1.87738 - D1 -1.03008 -0.00000 0.00000 -0.00130 -0.00130 -1.03137 - D2 2.11343 0.00000 0.00000 -0.00331 -0.00331 2.11012 - D3 1.03265 0.00000 0.00000 -0.00119 -0.00119 1.03147 - D4 -2.10703 0.00000 0.00000 -0.00320 -0.00320 -2.11022 - D5 -3.14036 -0.00000 0.00000 -0.00119 -0.00119 -3.14155 - D6 0.00315 0.00000 0.00000 -0.00320 -0.00320 -0.00005 - D7 1.02882 0.00000 0.00000 0.00266 0.00266 1.03148 - D8 3.13913 0.00000 0.00000 0.00251 0.00251 -3.14155 - D9 -1.03391 -0.00000 0.00000 0.00255 0.00255 -1.03136 - D10 -2.11469 0.00000 0.00000 0.00467 0.00467 -2.11002 - D11 -0.00437 -0.00000 0.00000 0.00452 0.00452 0.00014 - D12 2.10577 -0.00000 0.00000 0.00456 0.00456 2.11033 - Item Value Threshold Converged? - Maximum Force 0.000037 0.000015 NO - RMS Force 0.000013 0.000010 NO - Maximum Displacement 0.005289 0.000060 NO - RMS Displacement 0.001516 0.000040 NO - Predicted change in Energy=-3.209702D-09 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 10:38:12 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.282930 0.111326 0.208541 - 2 6 0 -0.065736 -0.369721 0.621059 - 3 6 0 -1.250167 0.532531 0.561523 - 4 1 0 1.292265 0.453084 -0.838071 - 5 1 0 1.608509 0.976647 0.806443 - 6 1 0 2.045228 -0.664142 0.308829 - 7 1 0 -0.186707 -1.388520 0.968630 - 8 1 0 -1.428730 0.905428 -0.458938 - 9 1 0 -2.163519 0.035723 0.895401 - 10 1 0 -1.112478 1.429161 1.185520 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.490127 0.000000 - 3 C 2.592024 1.490128 0.000000 - 4 H 1.101037 2.156441 2.903297 0.000000 - 5 H 1.101031 2.156426 2.903318 1.754582 0.000000 - 6 H 1.092019 2.154145 3.515040 1.769330 1.769331 - 7 H 2.233183 1.083232 2.233186 2.973724 2.973739 - 8 H 2.903313 2.156421 1.101034 2.784272 3.291062 - 9 H 3.515040 2.154145 1.092019 3.888645 3.888631 - 10 H 2.903300 2.156446 1.101033 3.290962 2.784284 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.437539 0.000000 - 8 H 3.888625 2.973679 0.000000 - 9 H 4.306673 2.437544 1.769332 0.000000 - 10 H 3.888651 2.973788 1.754580 1.769329 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=2 Diff= 1.85D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -1.296012 -0.198023 -0.000001 - 2 6 0 -0.000000 0.537389 0.000020 - 3 6 0 1.296013 -0.198023 -0.000001 - 4 1 0 -1.392126 -0.856367 -0.877286 - 5 1 0 -1.392152 -0.856338 0.877296 - 6 1 0 -2.153337 0.478364 -0.000030 - 7 1 0 -0.000003 1.620621 -0.000041 - 8 1 0 1.392146 -0.856277 -0.877347 - 9 1 0 2.153336 0.478365 0.000066 - 10 1 0 1.392132 -0.856427 0.877233 - --------------------------------------------------------------------- - Rotational constants (GHZ): 37.2773076 8.3432582 7.4402138 - Leave Link 202 at Sat Jun 26 10:38:12 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 75.3756518578 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 10:38:12 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 3.83D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 10:38:12 2021, MaxMem= 3355443200 cpu: 1.3 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 10:38:12 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 1.000000 -0.000599 0.000020 0.000002 Ang= -0.07 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 - Leave Link 401 at Sat Jun 26 10:38:12 2021, MaxMem= 3355443200 cpu: 0.2 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -118.514056715674 - DIIS: error= 1.40D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.514056715674 IErMin= 1 ErrMin= 1.40D-04 - ErrMax= 1.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-06 BMatP= 3.44D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.513 Goal= None Shift= 0.000 - Gap= 0.669 Goal= None Shift= 0.000 - RMSDP=1.23D-05 MaxDP=3.72D-04 OVMax= 7.82D-04 - - Cycle 2 Pass 1 IDiag 1: - E= -118.514058320022 Delta-E= -0.000001604348 Rises=F Damp=F - DIIS: error= 2.91D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.514058320022 IErMin= 2 ErrMin= 2.91D-05 - ErrMax= 2.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-08 BMatP= 3.44D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.861D-01 0.109D+01 - Coeff: -0.861D-01 0.109D+01 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.306 Goal= None Shift= 0.000 - RMSDP=3.50D-06 MaxDP=1.12D-04 DE=-1.60D-06 OVMax= 2.24D-04 - - Cycle 3 Pass 1 IDiag 1: - E= -118.514058370989 Delta-E= -0.000000050968 Rises=F Damp=F - DIIS: error= 7.54D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.514058370989 IErMin= 3 ErrMin= 7.54D-06 - ErrMax= 7.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-09 BMatP= 5.09D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.122D-01-0.250D+00 0.124D+01 - Coeff: 0.122D-01-0.250D+00 0.124D+01 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.306 Goal= None Shift= 0.000 - RMSDP=1.00D-06 MaxDP=3.61D-05 DE=-5.10D-08 OVMax= 6.59D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -118.514058373954 Delta-E= -0.000000002965 Rises=F Damp=F - DIIS: error= 1.87D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.514058373954 IErMin= 4 ErrMin= 1.87D-06 - ErrMax= 1.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-10 BMatP= 2.92D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.908D-02-0.151D+00 0.465D+00 0.677D+00 - Coeff: 0.908D-02-0.151D+00 0.465D+00 0.677D+00 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.306 Goal= None Shift= 0.000 - RMSDP=1.99D-07 MaxDP=5.57D-06 DE=-2.97D-09 OVMax= 9.38D-06 - - Cycle 5 Pass 1 IDiag 1: - E= -118.514058374176 Delta-E= -0.000000000222 Rises=F Damp=F - DIIS: error= 7.79D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.514058374176 IErMin= 5 ErrMin= 7.79D-07 - ErrMax= 7.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-10 BMatP= 7.85D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.155D-02-0.175D-01-0.214D-01 0.280D+00 0.757D+00 - Coeff: 0.155D-02-0.175D-01-0.214D-01 0.280D+00 0.757D+00 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.306 Goal= None Shift= 0.000 - RMSDP=7.08D-08 MaxDP=2.08D-06 DE=-2.22D-10 OVMax= 3.27D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -118.514058374211 Delta-E= -0.000000000035 Rises=F Damp=F - DIIS: error= 1.14D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -118.514058374211 IErMin= 6 ErrMin= 1.14D-07 - ErrMax= 1.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-12 BMatP= 1.21D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.312D-03 0.698D-02-0.327D-01 0.808D-02 0.144D+00 0.874D+00 - Coeff: -0.312D-03 0.698D-02-0.327D-01 0.808D-02 0.144D+00 0.874D+00 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.306 Goal= None Shift= 0.000 - RMSDP=1.10D-08 MaxDP=2.06D-07 DE=-3.52D-11 OVMax= 4.03D-07 - - Cycle 7 Pass 1 IDiag 1: - E= -118.514058374211 Delta-E= -0.000000000000 Rises=F Damp=F - DIIS: error= 2.93D-08 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -118.514058374211 IErMin= 7 ErrMin= 2.93D-08 - ErrMax= 2.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-13 BMatP= 2.40D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.147D-03 0.275D-02-0.992D-02-0.619D-02 0.221D-01 0.282D+00 - Coeff-Com: 0.709D+00 - Coeff: -0.147D-03 0.275D-02-0.992D-02-0.619D-02 0.221D-01 0.282D+00 - Coeff: 0.709D+00 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.306 Goal= None Shift= 0.000 - RMSDP=3.40D-09 MaxDP=1.28D-07 DE=-5.68D-14 OVMax= 8.62D-08 - - SCF Done: E(UB3LYP) = -118.514058374 A.U. after 7 cycles - NFock= 7 Conv=0.34D-08 -V/T= 2.0052 - = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 - = 0.00000000000 - KE= 1.179043719735D+02 PE=-4.247294400532D+02 EE= 1.129353578476D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7541, after 0.7500 - Leave Link 502 at Sat Jun 26 10:38:17 2021, MaxMem= 3355443200 cpu: 39.3 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 10:38:17 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 10:38:17 2021, MaxMem= 3355443200 cpu: 3.3 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 10:38:17 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 10:38:18 2021, MaxMem= 3355443200 cpu: 12.2 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole = 2.36591194D-07-3.10143596D-02-2.51158817D-05 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000001336 0.000001676 -0.000002496 - 2 6 -0.000001207 -0.000010644 0.000003889 - 3 6 -0.000000722 0.000001712 -0.000001079 - 4 1 0.000000748 0.000000446 0.000001601 - 5 1 0.000002129 0.000001672 -0.000000645 - 6 1 -0.000003363 0.000001166 0.000000770 - 7 1 -0.000000058 0.000001761 -0.000000433 - 8 1 -0.000002346 0.000002148 0.000000028 - 9 1 0.000003347 -0.000000226 -0.000000948 - 10 1 0.000000135 0.000000290 -0.000000686 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000010644 RMS 0.000002555 - Leave Link 716 at Sat Jun 26 10:38:18 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000004798 RMS 0.000001903 - Search for a saddle point. - Step number 17 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 10 11 12 13 14 - 15 16 17 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00036 0.00050 0.00498 0.05547 0.05635 - Eigenvalues --- 0.05664 0.05782 0.10616 0.11621 0.11933 - Eigenvalues --- 0.13170 0.13493 0.13609 0.15453 0.17527 - Eigenvalues --- 0.29759 0.29904 0.30032 0.30215 0.31706 - Eigenvalues --- 0.32293 0.33069 0.33150 0.34477 - Eigenvectors required to have negative eigenvalues: - D10 D12 D2 D4 D11 - 1 0.38324 0.38192 -0.37659 -0.37568 0.37552 - D6 D7 D9 D1 D3 - 1 -0.36836 0.16282 0.16150 -0.15617 -0.15525 - RFO step: Lambda0=7.756659296D-11 Lambda= 0.00000000D+00. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00006458 RMS(Int)= 0.00000000 - Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 2.22D-04 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.81593 0.00000 0.00000 0.00001 0.00001 2.81594 - R2 2.08066 -0.00000 0.00000 -0.00001 -0.00001 2.08065 - R3 2.08065 0.00000 0.00000 0.00001 0.00001 2.08065 - R4 2.06362 -0.00000 0.00000 -0.00001 -0.00001 2.06361 - R5 2.81593 0.00000 0.00000 0.00001 0.00001 2.81594 - R6 2.04701 -0.00000 0.00000 -0.00001 -0.00001 2.04700 - R7 2.08065 0.00000 0.00000 -0.00000 -0.00000 2.08065 - R8 2.06362 -0.00000 0.00000 -0.00001 -0.00001 2.06361 - R9 2.08065 -0.00000 0.00000 0.00000 0.00000 2.08065 - A1 1.95091 0.00000 0.00000 0.00001 0.00001 1.95092 - A2 1.95090 0.00000 0.00000 0.00003 0.00003 1.95092 - A3 1.95749 -0.00000 0.00000 -0.00002 -0.00002 1.95746 - A4 1.84392 -0.00000 0.00000 -0.00001 -0.00001 1.84391 - A5 1.87738 0.00000 0.00000 0.00001 0.00001 1.87738 - A6 1.87738 -0.00000 0.00000 -0.00000 -0.00000 1.87738 - A7 2.10932 -0.00000 0.00000 -0.00002 -0.00002 2.10930 - A8 2.08693 0.00000 0.00000 0.00001 0.00001 2.08694 - A9 2.08693 0.00000 0.00000 0.00001 0.00001 2.08695 - A10 1.95088 0.00000 0.00000 0.00003 0.00003 1.95092 - A11 1.95749 -0.00000 0.00000 -0.00002 -0.00002 1.95746 - A12 1.95092 -0.00000 0.00000 -0.00000 -0.00000 1.95092 - A13 1.87738 -0.00000 0.00000 0.00000 0.00000 1.87738 - A14 1.84392 -0.00000 0.00000 -0.00001 -0.00001 1.84391 - A15 1.87738 0.00000 0.00000 0.00000 0.00000 1.87738 - D1 -1.03137 -0.00000 0.00000 -0.00001 -0.00001 -1.03138 - D2 2.11012 -0.00000 0.00000 0.00014 0.00014 2.11026 - D3 1.03147 0.00000 0.00000 -0.00000 -0.00000 1.03147 - D4 -2.11022 0.00000 0.00000 0.00014 0.00014 -2.11008 - D5 -3.14155 -0.00000 0.00000 -0.00001 -0.00001 -3.14155 - D6 -0.00005 0.00000 0.00000 0.00014 0.00014 0.00009 - D7 1.03148 0.00000 0.00000 -0.00009 -0.00009 1.03139 - D8 -3.14155 0.00000 0.00000 -0.00008 -0.00008 3.14156 - D9 -1.03136 -0.00000 0.00000 -0.00010 -0.00010 -1.03146 - D10 -2.11002 0.00000 0.00000 -0.00023 -0.00023 -2.11025 - D11 0.00014 0.00000 0.00000 -0.00022 -0.00022 -0.00008 - D12 2.11033 -0.00000 0.00000 -0.00024 -0.00024 2.11009 - Item Value Threshold Converged? - Maximum Force 0.000005 0.000015 YES - RMS Force 0.000002 0.000010 YES - Maximum Displacement 0.000222 0.000060 NO - RMS Displacement 0.000065 0.000040 NO - Predicted change in Energy=-3.781781D-10 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 10:38:18 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.282922 0.111324 0.208522 - 2 6 0 -0.065741 -0.369739 0.621048 - 3 6 0 -1.250164 0.532529 0.561508 - 4 1 0 1.292255 0.453078 -0.838088 - 5 1 0 1.608521 0.976652 0.806411 - 6 1 0 2.045209 -0.664147 0.308818 - 7 1 0 -0.186688 -1.388493 0.968748 - 8 1 0 -1.428698 0.905514 -0.458925 - 9 1 0 -2.163520 0.035689 0.895314 - 10 1 0 -1.112503 1.429112 1.185580 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.490131 0.000000 - 3 C 2.592015 1.490132 0.000000 - 4 H 1.101034 2.156446 2.903287 0.000000 - 5 H 1.101035 2.156451 2.903326 1.754574 0.000000 - 6 H 1.092014 2.154129 3.515020 1.769329 1.769327 - 7 H 2.233192 1.083228 2.233194 2.973770 2.973725 - 8 H 2.903293 2.156447 1.101034 2.784250 3.291024 - 9 H 3.515020 2.154129 1.092015 3.888609 3.888651 - 10 H 2.903321 2.156450 1.101035 3.291008 2.784324 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.437528 0.000000 - 8 H 3.888611 2.973770 0.000000 - 9 H 4.306640 2.437530 1.769329 0.000000 - 10 H 3.888649 2.973727 1.754574 1.769327 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 5.99D-05 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -1.296007 -0.198028 0.000001 - 2 6 0 -0.000000 0.537402 -0.000009 - 3 6 0 1.296007 -0.198028 0.000001 - 4 1 0 -1.392122 -0.856403 -0.877256 - 5 1 0 -1.392165 -0.856318 0.877318 - 6 1 0 -2.153320 0.478367 -0.000051 - 7 1 0 -0.000001 1.620630 0.000022 - 8 1 0 1.392128 -0.856397 -0.877260 - 9 1 0 2.153320 0.478368 -0.000040 - 10 1 0 1.392159 -0.856324 0.877314 - --------------------------------------------------------------------- - Rotational constants (GHZ): 37.2765505 8.3433167 7.4402249 - Leave Link 202 at Sat Jun 26 10:38:18 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 75.3756222286 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 10:38:18 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 3.83D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 10:38:19 2021, MaxMem= 3355443200 cpu: 1.1 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 10:38:19 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 1.000000 0.000022 -0.000001 0.000000 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 - Leave Link 401 at Sat Jun 26 10:38:19 2021, MaxMem= 3355443200 cpu: 0.2 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -118.514058371144 - DIIS: error= 6.81D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.514058371144 IErMin= 1 ErrMin= 6.81D-06 - ErrMax= 6.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-09 BMatP= 7.18D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.513 Goal= None Shift= 0.000 - Gap= 0.669 Goal= None Shift= 0.000 - RMSDP=6.00D-07 MaxDP=1.95D-05 OVMax= 3.60D-05 - - Cycle 2 Pass 1 IDiag 1: - E= -118.514058374427 Delta-E= -0.000000003283 Rises=F Damp=F - DIIS: error= 1.38D-06 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.514058374427 IErMin= 2 ErrMin= 1.38D-06 - ErrMax= 1.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 7.18D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.834D-01 0.108D+01 - Coeff: -0.834D-01 0.108D+01 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.306 Goal= None Shift= 0.000 - RMSDP=1.84D-07 MaxDP=6.73D-06 DE=-3.28D-09 OVMax= 1.06D-05 - - Cycle 3 Pass 1 IDiag 1: - E= -118.514058374547 Delta-E= -0.000000000121 Rises=F Damp=F - DIIS: error= 3.47D-07 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.514058374547 IErMin= 3 ErrMin= 3.47D-07 - ErrMax= 3.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-12 BMatP= 1.19D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.238D-02-0.163D+00 0.116D+01 - Coeff: 0.238D-02-0.163D+00 0.116D+01 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.306 Goal= None Shift= 0.000 - RMSDP=4.84D-08 MaxDP=1.64D-06 DE=-1.21D-10 OVMax= 2.89D-06 - - Cycle 4 Pass 1 IDiag 1: - E= -118.514058374555 Delta-E= -0.000000000007 Rises=F Damp=F - DIIS: error= 8.67D-08 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.514058374555 IErMin= 4 ErrMin= 8.67D-08 - ErrMax= 8.67D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-12 BMatP= 8.90D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.815D-02-0.148D+00 0.400D+00 0.740D+00 - Coeff: 0.815D-02-0.148D+00 0.400D+00 0.740D+00 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.306 Goal= None Shift= 0.000 - RMSDP=1.52D-08 MaxDP=5.85D-07 DE=-7.45D-12 OVMax= 6.20D-07 - - Cycle 5 Pass 1 IDiag 1: - E= -118.514058374556 Delta-E= -0.000000000001 Rises=F Damp=F - DIIS: error= 3.23D-08 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -118.514058374556 IErMin= 5 ErrMin= 3.23D-08 - ErrMax= 3.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-13 BMatP= 2.33D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.306D-02-0.450D-01 0.640D-01 0.293D+00 0.685D+00 - Coeff: 0.306D-02-0.450D-01 0.640D-01 0.293D+00 0.685D+00 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.306 Goal= None Shift= 0.000 - RMSDP=3.04D-09 MaxDP=8.15D-08 DE=-1.08D-12 OVMax= 1.19D-07 - - SCF Done: E(UB3LYP) = -118.514058375 A.U. after 5 cycles - NFock= 5 Conv=0.30D-08 -V/T= 2.0052 - = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 - = 0.00000000000 - KE= 1.179043742815D+02 PE=-4.247293816884D+02 EE= 1.129353268037D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7541, after 0.7500 - Leave Link 502 at Sat Jun 26 10:38:22 2021, MaxMem= 3355443200 cpu: 30.1 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 10:38:22 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 10:38:23 2021, MaxMem= 3355443200 cpu: 3.5 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 10:38:23 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 10:38:24 2021, MaxMem= 3355443200 cpu: 13.9 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole = 1.10745738D-07-3.10108424D-02 1.37485466D-05 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000000288 -0.000000590 -0.000000242 - 2 6 0.000000267 0.000001480 -0.000000461 - 3 6 -0.000000551 -0.000000681 0.000000141 - 4 1 -0.000000009 -0.000000080 0.000000111 - 5 1 -0.000000241 -0.000000088 0.000000186 - 6 1 0.000000441 -0.000000057 -0.000000075 - 7 1 -0.000000112 0.000000080 0.000000103 - 8 1 0.000000151 -0.000000181 0.000000060 - 9 1 -0.000000382 0.000000146 0.000000008 - 10 1 0.000000148 -0.000000030 0.000000169 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000001480 RMS 0.000000382 - Leave Link 716 at Sat Jun 26 10:38:24 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000001220 RMS 0.000000325 - Search for a saddle point. - Step number 18 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 10 11 12 13 14 - 15 16 17 18 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00096 0.00045 0.00489 0.05549 0.05634 - Eigenvalues --- 0.05664 0.05782 0.10616 0.11621 0.11935 - Eigenvalues --- 0.13179 0.13492 0.13666 0.15451 0.17554 - Eigenvalues --- 0.29759 0.29903 0.30039 0.30215 0.31705 - Eigenvalues --- 0.32291 0.33069 0.33149 0.34475 - Eigenvectors required to have negative eigenvalues: - D10 D12 D11 D2 D4 - 1 0.42936 0.42478 0.41917 -0.33301 -0.32908 - D6 D7 D9 D8 D1 - 1 -0.32185 0.19535 0.19077 0.18516 -0.09900 - RFO step: Lambda0=1.694813837D-11 Lambda= 0.00000000D+00. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00001775 RMS(Int)= 0.00000000 - Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 6.70D-05 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.81594 0.00000 0.00000 0.00000 0.00000 2.81594 - R2 2.08065 -0.00000 0.00000 0.00000 0.00000 2.08065 - R3 2.08065 -0.00000 0.00000 -0.00000 -0.00000 2.08065 - R4 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 - R5 2.81594 0.00000 0.00000 -0.00000 -0.00000 2.81594 - R6 2.04700 -0.00000 0.00000 0.00000 0.00000 2.04700 - R7 2.08065 -0.00000 0.00000 0.00000 0.00000 2.08065 - R8 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 - R9 2.08065 0.00000 0.00000 -0.00000 -0.00000 2.08065 - A1 1.95092 -0.00000 0.00000 0.00000 0.00000 1.95092 - A2 1.95092 -0.00000 0.00000 -0.00000 -0.00000 1.95092 - A3 1.95746 0.00000 0.00000 0.00000 0.00000 1.95747 - A4 1.84391 0.00000 0.00000 0.00000 0.00000 1.84391 - A5 1.87738 -0.00000 0.00000 -0.00000 -0.00000 1.87738 - A6 1.87738 -0.00000 0.00000 0.00000 0.00000 1.87738 - A7 2.10930 0.00000 0.00000 0.00001 0.00001 2.10930 - A8 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 - A9 2.08695 -0.00000 0.00000 -0.00000 -0.00000 2.08694 - A10 1.95092 -0.00000 0.00000 -0.00000 -0.00000 1.95092 - A11 1.95746 0.00000 0.00000 0.00000 0.00000 1.95747 - A12 1.95092 -0.00000 0.00000 -0.00000 -0.00000 1.95092 - A13 1.87738 -0.00000 0.00000 -0.00000 -0.00000 1.87738 - A14 1.84391 0.00000 0.00000 0.00000 0.00000 1.84391 - A15 1.87738 -0.00000 0.00000 0.00000 0.00000 1.87738 - D1 -1.03138 0.00000 0.00000 -0.00002 -0.00002 -1.03140 - D2 2.11026 0.00000 0.00000 -0.00005 -0.00005 2.11021 - D3 1.03147 -0.00000 0.00000 -0.00002 -0.00002 1.03144 - D4 -2.11008 0.00000 0.00000 -0.00005 -0.00005 -2.11013 - D5 -3.14155 -0.00000 0.00000 -0.00002 -0.00002 -3.14157 - D6 0.00009 -0.00000 0.00000 -0.00005 -0.00005 0.00004 - D7 1.03139 -0.00000 0.00000 0.00002 0.00002 1.03141 - D8 3.14156 -0.00000 0.00000 0.00002 0.00002 3.14158 - D9 -1.03146 0.00000 0.00000 0.00002 0.00002 -1.03143 - D10 -2.11025 -0.00000 0.00000 0.00005 0.00005 -2.11020 - D11 -0.00008 -0.00000 0.00000 0.00005 0.00005 -0.00003 - D12 2.11009 0.00000 0.00000 0.00005 0.00005 2.11014 - Item Value Threshold Converged? - Maximum Force 0.000001 0.000015 YES - RMS Force 0.000000 0.000010 YES - Maximum Displacement 0.000067 0.000060 NO - RMS Displacement 0.000018 0.000040 YES - Predicted change in Energy=-3.403642D-12 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 10:38:24 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.282925 0.111324 0.208525 - 2 6 0 -0.065741 -0.369737 0.621045 - 3 6 0 -1.250165 0.532530 0.561512 - 4 1 0 1.292267 0.453065 -0.838089 - 5 1 0 1.608512 0.976661 0.806408 - 6 1 0 2.045214 -0.664142 0.308837 - 7 1 0 -0.186694 -1.388502 0.968712 - 8 1 0 -1.428712 0.905505 -0.458923 - 9 1 0 -2.163518 0.035695 0.895334 - 10 1 0 -1.112495 1.429119 1.185573 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.490131 0.000000 - 3 C 2.592018 1.490132 0.000000 - 4 H 1.101034 2.156447 2.903302 0.000000 - 5 H 1.101035 2.156448 2.903319 1.754575 0.000000 - 6 H 1.092015 2.154131 3.515024 1.769328 1.769328 - 7 H 2.233191 1.083228 2.233192 2.973756 2.973735 - 8 H 2.903305 2.156447 1.101034 2.784276 3.291026 - 9 H 3.515024 2.154131 1.092015 3.888625 3.888642 - 10 H 2.903315 2.156448 1.101034 3.291013 2.784307 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.437529 0.000000 - 8 H 3.888626 2.973754 0.000000 - 9 H 4.306644 2.437530 1.769328 0.000000 - 10 H 3.888642 2.973738 1.754575 1.769328 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 2.19D-05 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -1.296009 -0.198027 0.000000 - 2 6 0 0.000000 0.537399 -0.000004 - 3 6 0 1.296009 -0.198027 0.000000 - 4 1 0 -1.392136 -0.856379 -0.877273 - 5 1 0 -1.392155 -0.856339 0.877302 - 6 1 0 -2.153322 0.478369 -0.000024 - 7 1 0 -0.000000 1.620627 0.000009 - 8 1 0 1.392140 -0.856372 -0.877278 - 9 1 0 2.153322 0.478369 -0.000014 - 10 1 0 1.392151 -0.856347 0.877297 - --------------------------------------------------------------------- - Rotational constants (GHZ): 37.2766974 8.3432943 7.4402133 - Leave Link 202 at Sat Jun 26 10:38:24 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 75.3756032877 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 10:38:24 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 3.83D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 10:38:24 2021, MaxMem= 3355443200 cpu: 1.2 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 10:38:24 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 1.000000 -0.000007 -0.000000 0.000000 Ang= -0.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 - Leave Link 401 at Sat Jun 26 10:38:25 2021, MaxMem= 3355443200 cpu: 0.2 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -118.514058374324 - DIIS: error= 1.82D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.514058374324 IErMin= 1 ErrMin= 1.82D-06 - ErrMax= 1.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-10 BMatP= 4.80D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.513 Goal= None Shift= 0.000 - Gap= 0.669 Goal= None Shift= 0.000 - RMSDP=1.53D-07 MaxDP=4.81D-06 OVMax= 9.69D-06 - - Cycle 2 Pass 1 IDiag 1: - E= -118.514058374549 Delta-E= -0.000000000225 Rises=F Damp=F - DIIS: error= 3.65D-07 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -118.514058374549 IErMin= 2 ErrMin= 3.65D-07 - ErrMax= 3.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.86D-12 BMatP= 4.80D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.869D-01 0.109D+01 - Coeff: -0.869D-01 0.109D+01 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.306 Goal= None Shift= 0.000 - RMSDP=4.56D-08 MaxDP=1.55D-06 DE=-2.25D-10 OVMax= 2.81D-06 - - Cycle 3 Pass 1 IDiag 1: - E= -118.514058374558 Delta-E= -0.000000000009 Rises=F Damp=F - DIIS: error= 9.50D-08 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -118.514058374558 IErMin= 3 ErrMin= 9.50D-08 - ErrMax= 9.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-13 BMatP= 7.86D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.593D-02-0.183D+00 0.118D+01 - Coeff: 0.593D-02-0.183D+00 0.118D+01 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.306 Goal= None Shift= 0.000 - RMSDP=1.32D-08 MaxDP=4.91D-07 DE=-8.98D-12 OVMax= 8.01D-07 - - Cycle 4 Pass 1 IDiag 1: - E= -118.514058374559 Delta-E= -0.000000000001 Rises=F Damp=F - DIIS: error= 3.43D-08 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -118.514058374559 IErMin= 4 ErrMin= 3.43D-08 - ErrMax= 3.43D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-13 BMatP= 5.71D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.106D-01-0.186D+00 0.583D+00 0.593D+00 - Coeff: 0.106D-01-0.186D+00 0.583D+00 0.593D+00 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.306 Goal= None Shift= 0.000 - RMSDP=3.42D-09 MaxDP=9.18D-08 DE=-6.82D-13 OVMax= 1.47D-07 - - SCF Done: E(UB3LYP) = -118.514058375 A.U. after 4 cycles - NFock= 4 Conv=0.34D-08 -V/T= 2.0052 - = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 - = 0.00000000000 - KE= 1.179043733309D+02 PE=-4.247293423731D+02 EE= 1.129353073799D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7541, after 0.7500 - Leave Link 502 at Sat Jun 26 10:38:27 2021, MaxMem= 3355443200 cpu: 23.4 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 10:38:27 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral first derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 10:38:28 2021, MaxMem= 3355443200 cpu: 3.3 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 10:38:28 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 10:38:29 2021, MaxMem= 3355443200 cpu: 13.5 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole = 5.65269263D-08-3.10115214D-02 5.44920114D-06 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000000003 -0.000000047 -0.000000091 - 2 6 0.000000080 0.000000300 -0.000000117 - 3 6 -0.000000076 -0.000000122 -0.000000014 - 4 1 0.000000004 -0.000000031 0.000000056 - 5 1 -0.000000013 -0.000000022 0.000000036 - 6 1 0.000000104 -0.000000042 0.000000003 - 7 1 -0.000000042 0.000000006 0.000000062 - 8 1 -0.000000006 -0.000000018 0.000000031 - 9 1 -0.000000093 0.000000004 0.000000001 - 10 1 0.000000039 -0.000000027 0.000000034 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000000300 RMS 0.000000077 - Leave Link 716 at Sat Jun 26 10:38:29 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000000285 RMS 0.000000071 - Search for a saddle point. - Step number 19 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 10 11 12 13 14 - 15 16 17 18 19 - ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.00052 0.00030 0.00459 0.05552 0.05633 - Eigenvalues --- 0.05663 0.05782 0.10616 0.11621 0.11937 - Eigenvalues --- 0.13181 0.13492 0.13731 0.15446 0.17574 - Eigenvalues --- 0.29759 0.29903 0.30048 0.30216 0.31704 - Eigenvalues --- 0.32288 0.33069 0.33146 0.34472 - Eigenvectors required to have negative eigenvalues: - D10 D12 D11 D2 D4 - 1 0.46829 0.46330 0.45778 -0.26406 -0.25833 - D6 D7 D9 D8 D1 - 1 -0.25609 0.23029 0.22531 0.21979 -0.02607 - RFO step: Lambda0=2.985586116D-12 Lambda= 0.00000000D+00. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00001037 RMS(Int)= 0.00000000 - Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 3.69D-05 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.81594 0.00000 0.00000 0.00000 0.00000 2.81594 - R2 2.08065 -0.00000 0.00000 0.00000 0.00000 2.08065 - R3 2.08065 -0.00000 0.00000 -0.00000 -0.00000 2.08065 - R4 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 - R5 2.81594 0.00000 0.00000 -0.00000 -0.00000 2.81594 - R6 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 - R7 2.08065 -0.00000 0.00000 0.00000 0.00000 2.08065 - R8 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 - R9 2.08065 0.00000 0.00000 -0.00000 -0.00000 2.08065 - A1 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 - A2 1.95092 -0.00000 0.00000 -0.00000 -0.00000 1.95092 - A3 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 - A4 1.84391 0.00000 0.00000 0.00000 0.00000 1.84391 - A5 1.87738 -0.00000 0.00000 -0.00000 -0.00000 1.87738 - A6 1.87738 -0.00000 0.00000 0.00000 0.00000 1.87738 - A7 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 - A8 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 - A9 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 - A10 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 - A11 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 - A12 1.95092 -0.00000 0.00000 -0.00000 -0.00000 1.95092 - A13 1.87738 -0.00000 0.00000 -0.00000 -0.00000 1.87738 - A14 1.84391 0.00000 0.00000 0.00000 0.00000 1.84391 - A15 1.87738 -0.00000 0.00000 0.00000 0.00000 1.87738 - D1 -1.03140 0.00000 0.00000 -0.00001 -0.00001 -1.03141 - D2 2.11021 0.00000 0.00000 -0.00002 -0.00002 2.11018 - D3 1.03144 0.00000 0.00000 -0.00001 -0.00001 1.03144 - D4 -2.11013 0.00000 0.00000 -0.00002 -0.00002 -2.11015 - D5 -3.14157 -0.00000 0.00000 -0.00001 -0.00001 -3.14158 - D6 0.00004 -0.00000 0.00000 -0.00002 -0.00002 0.00002 - D7 1.03141 -0.00000 0.00000 0.00002 0.00002 1.03143 - D8 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 - D9 -1.03143 -0.00000 0.00000 0.00002 0.00002 -1.03142 - D10 -2.11020 -0.00000 0.00000 0.00003 0.00003 -2.11017 - D11 -0.00003 -0.00000 0.00000 0.00003 0.00003 0.00000 - D12 2.11014 -0.00000 0.00000 0.00003 0.00003 2.11017 - Item Value Threshold Converged? - Maximum Force 0.000000 0.000015 YES - RMS Force 0.000000 0.000010 YES - Maximum Displacement 0.000037 0.000060 YES - RMS Displacement 0.000010 0.000040 YES - Predicted change in Energy= 9.176236D-13 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.4901 -DE/DX = 0.0 ! - ! R2 R(1,4) 1.101 -DE/DX = 0.0 ! - ! R3 R(1,5) 1.101 -DE/DX = 0.0 ! - ! R4 R(1,6) 1.092 -DE/DX = 0.0 ! - ! R5 R(2,3) 1.4901 -DE/DX = 0.0 ! - ! R6 R(2,7) 1.0832 -DE/DX = 0.0 ! - ! R7 R(3,8) 1.101 -DE/DX = 0.0 ! - ! R8 R(3,9) 1.092 -DE/DX = 0.0 ! - ! R9 R(3,10) 1.101 -DE/DX = 0.0 ! - ! A1 A(2,1,4) 111.7793 -DE/DX = 0.0 ! - ! A2 A(2,1,5) 111.7794 -DE/DX = 0.0 ! - ! A3 A(2,1,6) 112.1546 -DE/DX = 0.0 ! - ! A4 A(4,1,5) 105.6483 -DE/DX = 0.0 ! - ! A5 A(4,1,6) 107.5661 -DE/DX = 0.0 ! - ! A6 A(5,1,6) 107.566 -DE/DX = 0.0 ! - ! A7 A(1,2,3) 120.8541 -DE/DX = 0.0 ! - ! A8 A(1,2,7) 119.5729 -DE/DX = 0.0 ! - ! A9 A(3,2,7) 119.573 -DE/DX = 0.0 ! - ! A10 A(2,3,8) 111.7793 -DE/DX = 0.0 ! - ! A11 A(2,3,9) 112.1546 -DE/DX = 0.0 ! - ! A12 A(2,3,10) 111.7794 -DE/DX = 0.0 ! - ! A13 A(8,3,9) 107.5661 -DE/DX = 0.0 ! - ! A14 A(8,3,10) 105.6483 -DE/DX = 0.0 ! - ! A15 A(9,3,10) 107.566 -DE/DX = 0.0 ! - ! D1 D(4,1,2,3) -59.0951 -DE/DX = 0.0 ! - ! D2 D(4,1,2,7) 120.9061 -DE/DX = 0.0 ! - ! D3 D(5,1,2,3) 59.0974 -DE/DX = 0.0 ! - ! D4 D(5,1,2,7) -120.9015 -DE/DX = 0.0 ! - ! D5 D(6,1,2,3) -179.9989 -DE/DX = 0.0 ! - ! D6 D(6,1,2,7) 0.0023 -DE/DX = 0.0 ! - ! D7 D(1,2,3,8) 59.0956 -DE/DX = 0.0 ! - ! D8 D(1,2,3,9) -180.0006 -DE/DX = 0.0 ! - ! D9 D(1,2,3,10) -59.0969 -DE/DX = 0.0 ! - ! D10 D(7,2,3,8) -120.9055 -DE/DX = 0.0 ! - ! D11 D(7,2,3,9) -0.0017 -DE/DX = 0.0 ! - ! D12 D(7,2,3,10) 120.902 -DE/DX = 0.0 ! - -------------------------------------------------------------------------------- - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Largest change from initial coordinates is atom 8 0.998 Angstoms. - Leave Link 103 at Sat Jun 26 10:38:29 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.282925 0.111324 0.208525 - 2 6 0 -0.065741 -0.369737 0.621045 - 3 6 0 -1.250165 0.532530 0.561512 - 4 1 0 1.292267 0.453065 -0.838089 - 5 1 0 1.608512 0.976661 0.806408 - 6 1 0 2.045214 -0.664142 0.308837 - 7 1 0 -0.186694 -1.388502 0.968712 - 8 1 0 -1.428712 0.905505 -0.458923 - 9 1 0 -2.163518 0.035695 0.895334 - 10 1 0 -1.112495 1.429119 1.185573 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.490131 0.000000 - 3 C 2.592018 1.490131 0.000000 - 4 H 1.101034 2.156447 2.903302 0.000000 - 5 H 1.101035 2.156448 2.903319 1.754575 0.000000 - 6 H 1.092015 2.154131 3.515024 1.769328 1.769328 - 7 H 2.233191 1.083228 2.233192 2.973756 2.973735 - 8 H 2.903305 2.156447 1.101034 2.784276 3.291026 - 9 H 3.515024 2.154131 1.092015 3.888625 3.888642 - 10 H 2.903315 2.156448 1.101034 3.291013 2.784307 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.437529 0.000000 - 8 H 3.888626 2.973754 0.000000 - 9 H 4.306644 2.437530 1.769328 0.000000 - 10 H 3.888642 2.973738 1.754575 1.769328 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.03D-09 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -1.296009 -0.198027 0.000000 - 2 6 0 0.000000 0.537399 -0.000004 - 3 6 0 1.296009 -0.198027 0.000000 - 4 1 0 -1.392136 -0.856379 -0.877273 - 5 1 0 -1.392155 -0.856339 0.877302 - 6 1 0 -2.153322 0.478369 -0.000024 - 7 1 0 -0.000000 1.620627 0.000009 - 8 1 0 1.392140 -0.856372 -0.877278 - 9 1 0 2.153322 0.478369 -0.000014 - 10 1 0 1.392151 -0.856347 0.877297 - --------------------------------------------------------------------- - Rotational constants (GHZ): 37.2766974 8.3432943 7.4402133 - Leave Link 202 at Sat Jun 26 10:38:29 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -10.17082 -10.16172 -10.16170 -0.78260 -0.69203 - Alpha occ. eigenvalues -- -0.57251 -0.45355 -0.43180 -0.41184 -0.38687 - Alpha occ. eigenvalues -- -0.35731 -0.35115 -0.18395 - Alpha virt. eigenvalues -- 0.04794 0.07367 0.08146 0.10919 0.13256 - Alpha virt. eigenvalues -- 0.13382 0.14163 0.21462 0.26747 0.27043 - Alpha virt. eigenvalues -- 0.29689 0.33928 0.36640 0.41150 0.42704 - Alpha virt. eigenvalues -- 0.43551 0.46827 0.55618 0.56447 0.57865 - Alpha virt. eigenvalues -- 0.59845 0.60164 0.60410 0.62265 0.65013 - Alpha virt. eigenvalues -- 0.68213 0.81880 0.92695 0.94527 0.98096 - Alpha virt. eigenvalues -- 1.15741 1.29400 1.38057 1.38068 1.38183 - Alpha virt. eigenvalues -- 1.46115 1.46169 1.47152 1.51438 1.51451 - Alpha virt. eigenvalues -- 1.52169 1.53020 1.60409 1.69769 1.71977 - Alpha virt. eigenvalues -- 1.78329 1.79311 1.84272 1.87031 1.93029 - Alpha virt. eigenvalues -- 2.01991 2.07705 2.07814 2.26122 2.26613 - Alpha virt. eigenvalues -- 2.26803 2.30009 2.32323 2.40780 2.41729 - Alpha virt. eigenvalues -- 2.47023 2.47272 2.47316 2.50641 2.53321 - Alpha virt. eigenvalues -- 2.60108 2.60148 2.60683 2.77097 2.79787 - Alpha virt. eigenvalues -- 2.81119 2.88530 3.10733 3.31458 3.73041 - Alpha virt. eigenvalues -- 3.79730 3.80142 3.81997 4.02299 4.27319 - Alpha virt. eigenvalues -- 23.80120 23.90268 23.94781 - Beta occ. eigenvalues -- -10.16264 -10.16264 -10.15668 -0.76544 -0.68972 - Beta occ. eigenvalues -- -0.55081 -0.44966 -0.41442 -0.40578 -0.38021 - Beta occ. eigenvalues -- -0.35414 -0.34542 - Beta virt. eigenvalues -- -0.03902 0.04915 0.07738 0.08259 0.11312 - Beta virt. eigenvalues -- 0.13449 0.13645 0.14490 0.22408 0.27216 - Beta virt. eigenvalues -- 0.27303 0.30224 0.34161 0.38055 0.42816 - Beta virt. eigenvalues -- 0.42951 0.44214 0.51915 0.56359 0.57105 - Beta virt. eigenvalues -- 0.58261 0.59966 0.60271 0.60470 0.63081 - Beta virt. eigenvalues -- 0.65478 0.69614 0.83144 0.92783 0.96453 - Beta virt. eigenvalues -- 0.99280 1.15752 1.29651 1.38950 1.40050 - Beta virt. eigenvalues -- 1.40170 1.46643 1.46674 1.47505 1.51480 - Beta virt. eigenvalues -- 1.51884 1.52944 1.54755 1.61546 1.69963 - Beta virt. eigenvalues -- 1.72933 1.79576 1.81135 1.86529 1.87820 - Beta virt. eigenvalues -- 1.94599 2.02390 2.08144 2.08348 2.26418 - Beta virt. eigenvalues -- 2.27636 2.28425 2.30363 2.32669 2.41654 - Beta virt. eigenvalues -- 2.42523 2.47393 2.47470 2.47574 2.51591 - Beta virt. eigenvalues -- 2.53688 2.60425 2.61069 2.61103 2.77918 - Beta virt. eigenvalues -- 2.81628 2.86011 2.89121 3.11281 3.32060 - Beta virt. eigenvalues -- 3.73344 3.79844 3.80713 3.82270 4.03780 - Beta virt. eigenvalues -- 4.28744 23.81608 23.90283 23.94689 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 C 4.821922 0.366618 -0.064504 0.400984 0.400983 0.403087 - 2 C 0.366618 5.316835 0.366618 -0.051712 -0.051713 -0.029683 - 3 C -0.064504 0.366618 4.821921 -0.002839 -0.002839 0.006800 - 4 H 0.400984 -0.051712 -0.002839 0.606594 -0.043340 -0.028666 - 5 H 0.400983 -0.051713 -0.002839 -0.043340 0.606596 -0.028667 - 6 H 0.403087 -0.029683 0.006800 -0.028666 -0.028667 0.576304 - 7 H -0.040126 0.415158 -0.040126 0.004701 0.004701 -0.009571 - 8 H -0.002839 -0.051712 0.400983 0.006254 -0.001928 -0.000145 - 9 H 0.006800 -0.029683 0.403087 -0.000145 -0.000145 -0.000419 - 10 H -0.002839 -0.051713 0.400983 -0.001928 0.006254 -0.000145 - 7 8 9 10 - 1 C -0.040126 -0.002839 0.006800 -0.002839 - 2 C 0.415158 -0.051712 -0.029683 -0.051713 - 3 C -0.040126 0.400983 0.403087 0.400983 - 4 H 0.004701 0.006254 -0.000145 -0.001928 - 5 H 0.004701 -0.001928 -0.000145 0.006254 - 6 H -0.009571 -0.000145 -0.000419 -0.000145 - 7 H 0.548844 0.004701 -0.009571 0.004701 - 8 H 0.004701 0.606594 -0.028666 -0.043340 - 9 H -0.009571 -0.028666 0.576304 -0.028667 - 10 H 0.004701 -0.043340 -0.028667 0.606596 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 C -0.068562 -0.036599 -0.000237 0.010973 0.010973 0.002230 - 2 C -0.036599 1.208588 -0.036599 -0.028942 -0.028943 -0.001541 - 3 C -0.000237 -0.036599 -0.068562 0.001119 0.001119 -0.000029 - 4 H 0.010973 -0.028942 0.001119 0.084158 -0.024150 -0.000434 - 5 H 0.010973 -0.028943 0.001119 -0.024150 0.084165 -0.000435 - 6 H 0.002230 -0.001541 -0.000029 -0.000434 -0.000435 0.001251 - 7 H -0.000082 0.005291 -0.000082 -0.000212 -0.000212 0.000703 - 8 H 0.001119 -0.028942 0.010973 0.006915 -0.003486 0.000009 - 9 H -0.000029 -0.001541 0.002230 0.000009 0.000009 -0.000000 - 10 H 0.001119 -0.028943 0.010973 -0.003486 0.006915 0.000009 - 7 8 9 10 - 1 C -0.000082 0.001119 -0.000029 0.001119 - 2 C 0.005291 -0.028942 -0.001541 -0.028943 - 3 C -0.000082 0.010973 0.002230 0.010973 - 4 H -0.000212 0.006915 0.000009 -0.003486 - 5 H -0.000212 -0.003486 0.000009 0.006915 - 6 H 0.000703 0.000009 -0.000000 0.000009 - 7 H -0.056655 -0.000212 0.000703 -0.000212 - 8 H -0.000212 0.084159 -0.000434 -0.024150 - 9 H 0.000703 -0.000434 0.001251 -0.000435 - 10 H -0.000212 -0.024150 -0.000435 0.084164 - Mulliken charges and spin densities: - 1 2 - 1 C -0.290085 -0.079094 - 2 C -0.199013 1.021829 - 3 C -0.290085 -0.079094 - 4 H 0.110096 0.045950 - 5 H 0.110096 0.045953 - 6 H 0.111105 0.001762 - 7 H 0.116588 -0.050971 - 8 H 0.110096 0.045950 - 9 H 0.111105 0.001762 - 10 H 0.110096 0.045953 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 C 0.041212 0.014571 - 2 C -0.082425 0.970858 - 3 C 0.041212 0.014571 - Electronic spatial extent (au): = 220.2266 - Charge= 0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -0.0000 Y= -0.0788 Z= 0.0000 Tot= 0.0788 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -20.8552 YY= -20.6884 ZZ= -21.8048 - XY= -0.0000 XZ= 0.0000 YZ= 0.0000 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 0.2609 YY= 0.4278 ZZ= -0.6887 - XY= -0.0000 XZ= 0.0000 YZ= 0.0000 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= -0.0000 YYY= 1.6380 ZZZ= 0.0001 XYY= -0.0000 - XXY= 1.3510 XXZ= -0.0000 XZZ= 0.0000 YZZ= -1.6549 - YYZ= -0.0000 XYZ= 0.0000 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -209.7395 YYYY= -61.0514 ZZZZ= -38.6095 XXXY= -0.0000 - XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0001 ZZZX= -0.0000 - ZZZY= -0.0000 XXYY= -44.7137 XXZZ= -42.3189 YYZZ= -16.6741 - XXYZ= -0.0001 YYXZ= 0.0000 ZZXY= -0.0000 - N-N= 7.537560328770D+01 E-N=-4.247293456328D+02 KE= 1.179043733309D+02 - Isotropic Fermi Contact Couplings - Atom a.u. MegaHertz Gauss 10(-4) cm-1 - 1 C(13) -0.03089 -34.72946 -12.39234 -11.58450 - 2 C(13) 0.06680 75.09760 26.79669 25.04986 - 3 C(13) -0.03089 -34.72946 -12.39234 -11.58450 - 4 H(1) 0.02188 97.79540 34.89583 32.62103 - 5 H(1) 0.02188 97.80273 34.89844 32.62348 - 6 H(1) 0.00064 2.85793 1.01978 0.95330 - 7 H(1) -0.01437 -64.24597 -22.92456 -21.43015 - 8 H(1) 0.02188 97.79634 34.89617 32.62135 - 9 H(1) 0.00064 2.85793 1.01978 0.95330 - 10 H(1) 0.02188 97.80174 34.89809 32.62315 - -------------------------------------------------------- - Center ---- Spin Dipole Couplings ---- - 3XX-RR 3YY-RR 3ZZ-RR - -------------------------------------------------------- - 1 Atom 0.010125 -0.006633 -0.003491 - 2 Atom -0.580729 -0.575612 1.156341 - 3 Atom 0.010125 -0.006633 -0.003491 - 4 Atom 0.003687 0.002285 -0.005972 - 5 Atom 0.003688 0.002284 -0.005971 - 6 Atom 0.016102 -0.009229 -0.006873 - 7 Atom -0.074246 0.075189 -0.000944 - 8 Atom 0.003687 0.002284 -0.005972 - 9 Atom 0.016102 -0.009229 -0.006873 - 10 Atom 0.003687 0.002284 -0.005971 - -------------------------------------------------------- - XY XZ YZ - -------------------------------------------------------- - 1 Atom 0.015189 -0.000000 -0.000000 - 2 Atom 0.000000 -0.000000 -0.000011 - 3 Atom -0.015189 0.000000 -0.000000 - 4 Atom 0.010710 0.004520 0.005340 - 5 Atom 0.010710 -0.004520 -0.005340 - 6 Atom 0.001885 0.000000 0.000000 - 7 Atom -0.000000 -0.000000 0.000001 - 8 Atom -0.010710 -0.004520 0.005340 - 9 Atom -0.001885 0.000000 0.000000 - 10 Atom -0.010710 0.004520 -0.005340 - -------------------------------------------------------- - - - --------------------------------------------------------------------------------- - Anisotropic Spin Dipole Couplings in Principal Axis System - --------------------------------------------------------------------------------- - - Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes - - Baa -0.0156 -2.093 -0.747 -0.698 -0.5084 0.8611 0.0000 - 1 C(13) Bbb -0.0035 -0.468 -0.167 -0.156 0.0000 0.0000 1.0000 - Bcc 0.0191 2.562 0.914 0.855 0.8611 0.5084 -0.0000 - - Baa -0.5807 -77.928 -27.807 -25.994 1.0000 -0.0000 0.0000 - 2 C(13) Bbb -0.5756 -77.242 -27.562 -25.765 0.0000 1.0000 0.0000 - Bcc 1.1563 155.170 55.368 51.759 -0.0000 -0.0000 1.0000 - - Baa -0.0156 -2.093 -0.747 -0.698 0.5084 0.8611 -0.0000 - 3 C(13) Bbb -0.0035 -0.468 -0.167 -0.156 -0.0000 0.0000 1.0000 - Bcc 0.0191 2.562 0.914 0.855 0.8611 -0.5084 0.0000 - - Baa -0.0088 -4.675 -1.668 -1.559 0.2421 -0.6024 0.7606 - 4 H(1) Bbb -0.0072 -3.823 -1.364 -1.275 0.6837 -0.4504 -0.5743 - Bcc 0.0159 8.498 3.032 2.835 0.6885 0.6590 0.3028 - - Baa -0.0088 -4.675 -1.668 -1.559 -0.2421 0.6024 0.7605 - 5 H(1) Bbb -0.0072 -3.823 -1.364 -1.275 0.6836 -0.4503 0.5743 - Bcc 0.0159 8.498 3.032 2.835 0.6885 0.6590 -0.3028 - - Baa -0.0094 -4.998 -1.784 -1.667 -0.0738 0.9973 -0.0000 - 6 H(1) Bbb -0.0069 -3.667 -1.309 -1.223 -0.0000 0.0000 1.0000 - Bcc 0.0162 8.666 3.092 2.891 0.9973 0.0738 0.0000 - - Baa -0.0742 -39.614 -14.135 -13.214 1.0000 0.0000 0.0000 - 7 H(1) Bbb -0.0009 -0.503 -0.180 -0.168 -0.0000 -0.0000 1.0000 - Bcc 0.0752 40.118 14.315 13.382 -0.0000 1.0000 0.0000 - - Baa -0.0088 -4.675 -1.668 -1.559 -0.2421 -0.6024 0.7606 - 8 H(1) Bbb -0.0072 -3.823 -1.364 -1.275 0.6837 0.4504 0.5743 - Bcc 0.0159 8.498 3.032 2.835 0.6885 -0.6590 -0.3028 - - Baa -0.0094 -4.998 -1.784 -1.667 0.0738 0.9973 -0.0000 - 9 H(1) Bbb -0.0069 -3.667 -1.309 -1.223 -0.0000 0.0000 1.0000 - Bcc 0.0162 8.666 3.092 2.891 0.9973 -0.0738 0.0000 - - Baa -0.0088 -4.675 -1.668 -1.559 0.2421 0.6024 0.7606 - 10 H(1) Bbb -0.0072 -3.823 -1.364 -1.275 0.6836 0.4503 -0.5743 - Bcc 0.0159 8.498 3.032 2.835 0.6885 -0.6590 0.3028 - - - --------------------------------------------------------------------------------- - - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Sat Jun 26 10:38:30 2021, MaxMem= 3355443200 cpu: 2.8 - (Enter /Local/ce_dana/g09/l9999.exe) - - Test job not archived. - 1\1\GINC-TECH-WN096\FTS\UB3LYP\6-311G(2d,d,p)\C3H7(2)\ALONGD\26-Jun-20 - 21\0\\#P opt=(ts, calcfc, noeigentest, maxcycles=100, tight, maxstep=5 - ) guess=mix cbs-qb3 scf=(tight, direct) integral=(grid=ultrafine, Acc2 - E=12) IOp(2/9=2000) scf=xqc\\TS0\\0,2\C,1.2829249638,0.1113242295,0.20 - 85254324\C,-0.0657407168,-0.3697371203,0.6210453844\C,-1.2501651765,0. - 5325302322,0.5615122126\H,1.2922671614,0.4530652971,-0.8380890225\H,1. - 6085121415,0.9766606616,0.8064075101\H,2.0452143181,-0.6641424466,0.30 - 88371659\H,-0.1866944679,-1.3885016214,0.9687120792\H,-1.4287115539,0. - 9055049146,-0.4589225663\H,-2.1635180775,0.0356948612,0.8953344145\H,- - 1.1124945997,1.4291189933,1.1855733907\\Version=ES64L-G09RevD.01\State - =2-A\HF=-118.5140584\S2=0.754122\S2-1=0.\S2A=0.750012\RMSD=3.422e-09\R - MSF=7.726e-08\Dipole=0.0034638,0.0291677,-0.0099478\Quadrupole=0.17258 - 65,0.2408193,-0.4134058,-0.0249492,-0.1237034,-0.2349317\PG=C01 [X(C3H - 7)]\\@ - - - ABSOLUTISM, OBSOLETISM -- IF IT WORKS, IT'S OUT OF DATE - - -- STAFFORD BEER - Leave Link 9999 at Sat Jun 26 10:38:30 2021, MaxMem= 3355443200 cpu: 0.0 - Job cpu time: 0 days 0 hours 25 minutes 39.0 seconds. - File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 2 Scr= 1 - Normal termination of Gaussian 09 at Sat Jun 26 10:38:30 2021. - (Enter /Local/ce_dana/g09/l1.exe) - Link1: Proceeding to internal job step number 2. - -------------------------------------------------------------- - #P Geom=AllCheck Guess=TCheck SCRF=Check Test B3LYP/CBSB7 Freq - -------------------------------------------------------------- - 1/5=1,6=100,7=10,8=5,10=4,11=1,29=7,30=1,38=1,40=1/1,3; - 2/12=2,40=1/2; - 3/5=4,6=6,7=700,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=-2,140=1/1,2,3; - 4/5=101/1; - 5/5=2,8=3,13=1,32=2,87=12,98=1/2,8; - 8/6=4,10=90,11=11,87=12/1; - 11/6=1,8=1,9=11,15=111,16=1,87=12/1,2,10; - 10/6=1,87=12/2; - 6/7=2,8=2,9=2,10=2,18=1,28=1/1; - 7/8=1,10=1,25=1,87=12/1,2,3,16; - 1/5=1,6=100,7=10,8=5,10=4,11=1,30=1/3; - 99//99; - Leave Link 1 at Sat Jun 26 10:38:30 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l101.exe) - Structure from the checkpoint file: "check.chk" - --- - TS0 - --- - Charge = 0 Multiplicity = 2 - Redundant internal coordinates found in file. - C,0,1.2829249638,0.1113242295,0.2085254324 - C,0,-0.0657407168,-0.3697371203,0.6210453844 - C,0,-1.2501651765,0.5325302322,0.5615122126 - H,0,1.2922671614,0.4530652971,-0.8380890225 - H,0,1.6085121415,0.9766606616,0.8064075101 - H,0,2.0452143181,-0.6641424466,0.3088371659 - H,0,-0.1866944679,-1.3885016214,0.9687120792 - H,0,-1.4287115539,0.9055049146,-0.4589225663 - H,0,-2.1635180775,0.0356948612,0.8953344145 - H,0,-1.1124945997,1.4291189933,1.1855733907 - Recover connectivity data from disk. - NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 12 12 12 1 1 1 1 1 1 1 - AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 0 1 1 1 1 1 1 1 - AtZEff= -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Sat Jun 26 10:38:30 2021, MaxMem= 3355443200 cpu: 0.6 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Initialization pass. - ---------------------------- - ! Initial Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.4901 calculate D2E/DX2 analytically ! - ! R2 R(1,4) 1.101 calculate D2E/DX2 analytically ! - ! R3 R(1,5) 1.101 calculate D2E/DX2 analytically ! - ! R4 R(1,6) 1.092 calculate D2E/DX2 analytically ! - ! R5 R(2,3) 1.4901 calculate D2E/DX2 analytically ! - ! R6 R(2,7) 1.0832 calculate D2E/DX2 analytically ! - ! R7 R(3,8) 1.101 calculate D2E/DX2 analytically ! - ! R8 R(3,9) 1.092 calculate D2E/DX2 analytically ! - ! R9 R(3,10) 1.101 calculate D2E/DX2 analytically ! - ! A1 A(2,1,4) 111.7793 calculate D2E/DX2 analytically ! - ! A2 A(2,1,5) 111.7794 calculate D2E/DX2 analytically ! - ! A3 A(2,1,6) 112.1546 calculate D2E/DX2 analytically ! - ! A4 A(4,1,5) 105.6483 calculate D2E/DX2 analytically ! - ! A5 A(4,1,6) 107.5661 calculate D2E/DX2 analytically ! - ! A6 A(5,1,6) 107.566 calculate D2E/DX2 analytically ! - ! A7 A(1,2,3) 120.8541 calculate D2E/DX2 analytically ! - ! A8 A(1,2,7) 119.5729 calculate D2E/DX2 analytically ! - ! A9 A(3,2,7) 119.573 calculate D2E/DX2 analytically ! - ! A10 A(2,3,8) 111.7793 calculate D2E/DX2 analytically ! - ! A11 A(2,3,9) 112.1546 calculate D2E/DX2 analytically ! - ! A12 A(2,3,10) 111.7794 calculate D2E/DX2 analytically ! - ! A13 A(8,3,9) 107.5661 calculate D2E/DX2 analytically ! - ! A14 A(8,3,10) 105.6483 calculate D2E/DX2 analytically ! - ! A15 A(9,3,10) 107.566 calculate D2E/DX2 analytically ! - ! D1 D(4,1,2,3) -59.0951 calculate D2E/DX2 analytically ! - ! D2 D(4,1,2,7) 120.9061 calculate D2E/DX2 analytically ! - ! D3 D(5,1,2,3) 59.0974 calculate D2E/DX2 analytically ! - ! D4 D(5,1,2,7) -120.9015 calculate D2E/DX2 analytically ! - ! D5 D(6,1,2,3) -179.9989 calculate D2E/DX2 analytically ! - ! D6 D(6,1,2,7) 0.0023 calculate D2E/DX2 analytically ! - ! D7 D(1,2,3,8) 59.0956 calculate D2E/DX2 analytically ! - ! D8 D(1,2,3,9) 179.9994 calculate D2E/DX2 analytically ! - ! D9 D(1,2,3,10) -59.0969 calculate D2E/DX2 analytically ! - ! D10 D(7,2,3,8) -120.9055 calculate D2E/DX2 analytically ! - ! D11 D(7,2,3,9) -0.0017 calculate D2E/DX2 analytically ! - ! D12 D(7,2,3,10) 120.902 calculate D2E/DX2 analytically ! - -------------------------------------------------------------------------------- - Trust Radius=5.00D-02 FncErr=1.00D-07 GrdErr=1.00D-07 - Number of steps in this run= 2 maximum allowed number of steps= 2. - Search for a saddle point of order 1. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 10:38:30 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.282925 0.111324 0.208525 - 2 6 0 -0.065741 -0.369737 0.621045 - 3 6 0 -1.250165 0.532530 0.561512 - 4 1 0 1.292267 0.453065 -0.838089 - 5 1 0 1.608512 0.976661 0.806408 - 6 1 0 2.045214 -0.664142 0.308837 - 7 1 0 -0.186694 -1.388502 0.968712 - 8 1 0 -1.428712 0.905505 -0.458923 - 9 1 0 -2.163518 0.035695 0.895334 - 10 1 0 -1.112495 1.429119 1.185573 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.490131 0.000000 - 3 C 2.592018 1.490131 0.000000 - 4 H 1.101034 2.156447 2.903302 0.000000 - 5 H 1.101035 2.156448 2.903319 1.754575 0.000000 - 6 H 1.092015 2.154131 3.515024 1.769328 1.769328 - 7 H 2.233191 1.083228 2.233192 2.973756 2.973735 - 8 H 2.903305 2.156447 1.101034 2.784276 3.291026 - 9 H 3.515024 2.154131 1.092015 3.888625 3.888642 - 10 H 2.903315 2.156448 1.101034 3.291013 2.784307 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.437529 0.000000 - 8 H 3.888626 2.973754 0.000000 - 9 H 4.306644 2.437530 1.769328 0.000000 - 10 H 3.888642 2.973738 1.754575 1.769328 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.85D-10 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -1.296009 -0.198027 0.000000 - 2 6 0 0.000000 0.537399 -0.000004 - 3 6 0 1.296009 -0.198027 0.000000 - 4 1 0 -1.392136 -0.856379 -0.877273 - 5 1 0 -1.392155 -0.856339 0.877302 - 6 1 0 -2.153322 0.478369 -0.000024 - 7 1 0 -0.000000 1.620627 0.000009 - 8 1 0 1.392140 -0.856372 -0.877278 - 9 1 0 2.153322 0.478369 -0.000014 - 10 1 0 1.392151 -0.856347 0.877297 - --------------------------------------------------------------------- - Rotational constants (GHZ): 37.2766974 8.3432943 7.4402133 - Leave Link 202 at Sat Jun 26 10:38:30 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 99 symmetry adapted cartesian basis functions of A symmetry. - There are 96 symmetry adapted basis functions of A symmetry. - 96 basis functions, 152 primitive gaussians, 99 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 75.3756032877 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 10:38:30 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 96 RedAO= T EigKep= 3.83D-03 NBF= 96 - NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Sat Jun 26 10:38:31 2021, MaxMem= 3355443200 cpu: 1.2 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 10:38:31 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 - Leave Link 401 at Sat Jun 26 10:38:31 2021, MaxMem= 3355443200 cpu: 0.3 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=22641738. - IVT= 37088 IEndB= 37088 NGot= 3355443200 MDV= 3333723121 - LenX= 3333723121 LenY= 3333712879 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -118.514058374559 - DIIS: error= 5.52D-09 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -118.514058374559 IErMin= 1 ErrMin= 5.52D-09 - ErrMax= 5.52D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-14 BMatP= 1.29D-14 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.232 Goal= None Shift= 0.000 - Gap= 0.306 Goal= None Shift= 0.000 - RMSDP=1.09D-09 MaxDP=2.75D-08 OVMax= 4.47D-08 - - SCF Done: E(UB3LYP) = -118.514058375 A.U. after 1 cycles - NFock= 1 Conv=0.11D-08 -V/T= 2.0052 - = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 - = 0.00000000000 - KE= 1.179043727570D+02 PE=-4.247293450588D+02 EE= 1.129353106396D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7541, after 0.7500 - Leave Link 502 at Sat Jun 26 10:38:32 2021, MaxMem= 3355443200 cpu: 7.0 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 10:38:32 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l801.exe) - DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 - Range of M.O.s used for correlation: 1 96 - NBasis= 96 NAE= 13 NBE= 12 NFC= 0 NFV= 0 - NROrb= 96 NOA= 13 NOB= 12 NVA= 83 NVB= 84 - Leave Link 801 at Sat Jun 26 10:38:32 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l1101.exe) - Using compressed storage, NAtomX= 10. - Will process 11 centers per pass. - Leave Link 1101 at Sat Jun 26 10:38:32 2021, MaxMem= 3355443200 cpu: 4.3 - (Enter /Local/ce_dana/g09/l1102.exe) - Symmetrizing basis deriv contribution to polar: - IMax=3 JMax=2 DiffMx= 0.00D+00 - Leave Link 1102 at Sat Jun 26 10:38:32 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l1110.exe) - Forming Gx(P) for the SCF density, NAtomX= 10. - Integral derivatives from FoFJK, PRISM(SPDF). - Do as many integral derivatives as possible in FoFJK. - G2DrvN: MDV= 3355443016. - G2DrvN: will do 11 centers at a time, making 1 passes. - Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-12. - FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 3107 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - End of G2Drv F.D. properties file 721 does not exist. - End of G2Drv F.D. properties file 722 does not exist. - End of G2Drv F.D. properties file 788 does not exist. - Leave Link 1110 at Sat Jun 26 10:38:44 2021, MaxMem= 3355443200 cpu: 118.5 - (Enter /Local/ce_dana/g09/l1002.exe) - Minotr: UHF open shell wavefunction. - IDoAtm=1111111111 - Direct CPHF calculation. - Differentiating once with respect to electric field. - with respect to dipole field. - Differentiating once with respect to nuclear coordinates. - Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. - Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. - NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. - MDV= 3355442904 using IRadAn= 1. - Generate precomputed XC quadrature information. - Keep R1 and R2 ints in memory in canonical form, NReq=22605689. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Solving linear equations simultaneously, MaxMat= 0. - There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. - 30 vectors produced by pass 0 Test12= 6.32D-15 3.03D-09 XBig12= 4.53D+01 2.32D+00. - AX will form 30 AO Fock derivatives at one time. - 30 vectors produced by pass 1 Test12= 6.32D-15 3.03D-09 XBig12= 1.83D+00 5.12D-01. - 30 vectors produced by pass 2 Test12= 6.32D-15 3.03D-09 XBig12= 3.65D-02 5.62D-02. - 30 vectors produced by pass 3 Test12= 6.32D-15 3.03D-09 XBig12= 2.16D-04 4.10D-03. - 30 vectors produced by pass 4 Test12= 6.32D-15 3.03D-09 XBig12= 9.14D-07 1.80D-04. - 30 vectors produced by pass 5 Test12= 6.32D-15 3.03D-09 XBig12= 4.65D-09 1.25D-05. - 11 vectors produced by pass 6 Test12= 6.32D-15 3.03D-09 XBig12= 1.07D-11 6.16D-07. - 3 vectors produced by pass 7 Test12= 6.32D-15 3.03D-09 XBig12= 3.49D-14 5.19D-08. - InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 - Solved reduced A of dimension 194 with 33 vectors. - FullF1: Do perturbations 1 to 3. - Isotropic polarizability for W= 0.000000 35.54 Bohr**3. - End of Minotr F.D. properties file 721 does not exist. - End of Minotr F.D. properties file 722 does not exist. - End of Minotr F.D. properties file 788 does not exist. - Leave Link 1002 at Sat Jun 26 10:39:00 2021, MaxMem= 3355443200 cpu: 152.4 - (Enter /Local/ce_dana/g09/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -10.17082 -10.16172 -10.16170 -0.78260 -0.69203 - Alpha occ. eigenvalues -- -0.57251 -0.45355 -0.43180 -0.41184 -0.38687 - Alpha occ. eigenvalues -- -0.35731 -0.35115 -0.18395 - Alpha virt. eigenvalues -- 0.04794 0.07367 0.08146 0.10919 0.13256 - Alpha virt. eigenvalues -- 0.13382 0.14163 0.21462 0.26747 0.27043 - Alpha virt. eigenvalues -- 0.29689 0.33928 0.36640 0.41150 0.42704 - Alpha virt. eigenvalues -- 0.43551 0.46827 0.55618 0.56447 0.57865 - Alpha virt. eigenvalues -- 0.59845 0.60164 0.60410 0.62265 0.65013 - Alpha virt. eigenvalues -- 0.68213 0.81880 0.92695 0.94527 0.98096 - Alpha virt. eigenvalues -- 1.15741 1.29400 1.38057 1.38068 1.38183 - Alpha virt. eigenvalues -- 1.46115 1.46169 1.47152 1.51438 1.51451 - Alpha virt. eigenvalues -- 1.52169 1.53020 1.60409 1.69769 1.71977 - Alpha virt. eigenvalues -- 1.78329 1.79311 1.84272 1.87031 1.93029 - Alpha virt. eigenvalues -- 2.01991 2.07705 2.07814 2.26122 2.26613 - Alpha virt. eigenvalues -- 2.26803 2.30009 2.32323 2.40780 2.41729 - Alpha virt. eigenvalues -- 2.47023 2.47272 2.47316 2.50641 2.53321 - Alpha virt. eigenvalues -- 2.60108 2.60148 2.60683 2.77097 2.79787 - Alpha virt. eigenvalues -- 2.81119 2.88530 3.10733 3.31458 3.73041 - Alpha virt. eigenvalues -- 3.79730 3.80142 3.81997 4.02299 4.27319 - Alpha virt. eigenvalues -- 23.80120 23.90268 23.94781 - Beta occ. eigenvalues -- -10.16264 -10.16264 -10.15668 -0.76544 -0.68972 - Beta occ. eigenvalues -- -0.55081 -0.44966 -0.41442 -0.40578 -0.38021 - Beta occ. eigenvalues -- -0.35414 -0.34542 - Beta virt. eigenvalues -- -0.03902 0.04915 0.07738 0.08259 0.11312 - Beta virt. eigenvalues -- 0.13449 0.13645 0.14490 0.22408 0.27216 - Beta virt. eigenvalues -- 0.27303 0.30224 0.34161 0.38055 0.42816 - Beta virt. eigenvalues -- 0.42951 0.44214 0.51915 0.56359 0.57105 - Beta virt. eigenvalues -- 0.58261 0.59966 0.60271 0.60470 0.63081 - Beta virt. eigenvalues -- 0.65478 0.69614 0.83144 0.92783 0.96453 - Beta virt. eigenvalues -- 0.99280 1.15752 1.29651 1.38950 1.40050 - Beta virt. eigenvalues -- 1.40170 1.46643 1.46674 1.47505 1.51480 - Beta virt. eigenvalues -- 1.51884 1.52944 1.54755 1.61546 1.69963 - Beta virt. eigenvalues -- 1.72933 1.79576 1.81135 1.86529 1.87820 - Beta virt. eigenvalues -- 1.94599 2.02390 2.08144 2.08348 2.26418 - Beta virt. eigenvalues -- 2.27636 2.28425 2.30363 2.32669 2.41654 - Beta virt. eigenvalues -- 2.42523 2.47393 2.47470 2.47574 2.51591 - Beta virt. eigenvalues -- 2.53688 2.60425 2.61069 2.61103 2.77918 - Beta virt. eigenvalues -- 2.81628 2.86011 2.89121 3.11281 3.32060 - Beta virt. eigenvalues -- 3.73344 3.79844 3.80713 3.82270 4.03780 - Beta virt. eigenvalues -- 4.28744 23.81608 23.90283 23.94689 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 C 4.821921 0.366618 -0.064504 0.400984 0.400983 0.403087 - 2 C 0.366618 5.316834 0.366618 -0.051712 -0.051713 -0.029683 - 3 C -0.064504 0.366618 4.821921 -0.002839 -0.002839 0.006800 - 4 H 0.400984 -0.051712 -0.002839 0.606594 -0.043340 -0.028666 - 5 H 0.400983 -0.051713 -0.002839 -0.043340 0.606596 -0.028667 - 6 H 0.403087 -0.029683 0.006800 -0.028666 -0.028667 0.576304 - 7 H -0.040126 0.415158 -0.040126 0.004701 0.004701 -0.009571 - 8 H -0.002839 -0.051712 0.400983 0.006254 -0.001928 -0.000145 - 9 H 0.006800 -0.029683 0.403087 -0.000145 -0.000145 -0.000419 - 10 H -0.002839 -0.051713 0.400983 -0.001928 0.006254 -0.000145 - 7 8 9 10 - 1 C -0.040126 -0.002839 0.006800 -0.002839 - 2 C 0.415158 -0.051712 -0.029683 -0.051713 - 3 C -0.040126 0.400983 0.403087 0.400983 - 4 H 0.004701 0.006254 -0.000145 -0.001928 - 5 H 0.004701 -0.001928 -0.000145 0.006254 - 6 H -0.009571 -0.000145 -0.000419 -0.000145 - 7 H 0.548844 0.004701 -0.009571 0.004701 - 8 H 0.004701 0.606594 -0.028666 -0.043340 - 9 H -0.009571 -0.028666 0.576304 -0.028667 - 10 H 0.004701 -0.043340 -0.028667 0.606596 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 C -0.068562 -0.036599 -0.000237 0.010973 0.010973 0.002230 - 2 C -0.036599 1.208588 -0.036599 -0.028942 -0.028943 -0.001541 - 3 C -0.000237 -0.036599 -0.068562 0.001119 0.001119 -0.000029 - 4 H 0.010973 -0.028942 0.001119 0.084158 -0.024150 -0.000434 - 5 H 0.010973 -0.028943 0.001119 -0.024150 0.084164 -0.000435 - 6 H 0.002230 -0.001541 -0.000029 -0.000434 -0.000435 0.001251 - 7 H -0.000082 0.005291 -0.000082 -0.000212 -0.000212 0.000703 - 8 H 0.001119 -0.028942 0.010973 0.006915 -0.003486 0.000009 - 9 H -0.000029 -0.001541 0.002230 0.000009 0.000009 -0.000000 - 10 H 0.001119 -0.028943 0.010973 -0.003486 0.006915 0.000009 - 7 8 9 10 - 1 C -0.000082 0.001119 -0.000029 0.001119 - 2 C 0.005291 -0.028942 -0.001541 -0.028943 - 3 C -0.000082 0.010973 0.002230 0.010973 - 4 H -0.000212 0.006915 0.000009 -0.003486 - 5 H -0.000212 -0.003486 0.000009 0.006915 - 6 H 0.000703 0.000009 -0.000000 0.000009 - 7 H -0.056655 -0.000212 0.000703 -0.000212 - 8 H -0.000212 0.084159 -0.000434 -0.024150 - 9 H 0.000703 -0.000434 0.001251 -0.000435 - 10 H -0.000212 -0.024150 -0.000435 0.084164 - Mulliken charges and spin densities: - 1 2 - 1 C -0.290085 -0.079094 - 2 C -0.199013 1.021829 - 3 C -0.290085 -0.079094 - 4 H 0.110096 0.045950 - 5 H 0.110096 0.045953 - 6 H 0.111105 0.001762 - 7 H 0.116588 -0.050971 - 8 H 0.110096 0.045950 - 9 H 0.111105 0.001762 - 10 H 0.110096 0.045953 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 C 0.041212 0.014571 - 2 C -0.082424 0.970858 - 3 C 0.041212 0.014571 - APT charges: - 1 - 1 C 0.082313 - 2 C 0.018828 - 3 C 0.082313 - 4 H -0.034507 - 5 H -0.034509 - 6 H -0.017422 - 7 H -0.010578 - 8 H -0.034507 - 9 H -0.017422 - 10 H -0.034508 - Sum of APT charges = 0.00000 - APT charges with hydrogens summed into heavy atoms: - 1 - 1 C -0.004125 - 2 C 0.008250 - 3 C -0.004125 - Electronic spatial extent (au): = 220.2266 - Charge= 0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= 0.0000 Y= -0.0788 Z= 0.0000 Tot= 0.0788 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -20.8552 YY= -20.6884 ZZ= -21.8048 - XY= -0.0000 XZ= 0.0000 YZ= 0.0000 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 0.2609 YY= 0.4278 ZZ= -0.6887 - XY= -0.0000 XZ= 0.0000 YZ= 0.0000 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 0.0000 YYY= 1.6380 ZZZ= 0.0001 XYY= -0.0000 - XXY= 1.3510 XXZ= -0.0000 XZZ= 0.0000 YZZ= -1.6549 - YYZ= -0.0000 XYZ= 0.0000 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -209.7395 YYYY= -61.0514 ZZZZ= -38.6095 XXXY= -0.0000 - XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0001 ZZZX= -0.0000 - ZZZY= -0.0000 XXYY= -44.7137 XXZZ= -42.3189 YYZZ= -16.6741 - XXYZ= -0.0001 YYXZ= 0.0000 ZZXY= -0.0000 - N-N= 7.537560328770D+01 E-N=-4.247293439626D+02 KE= 1.179043727570D+02 - Exact polarizability: 41.053 -0.000 35.704 -0.000 -0.000 29.873 - Approx polarizability: 47.892 -0.000 47.798 -0.000 -0.000 40.804 - Isotropic Fermi Contact Couplings - Atom a.u. MegaHertz Gauss 10(-4) cm-1 - 1 C(13) -0.03089 -34.72946 -12.39234 -11.58450 - 2 C(13) 0.06680 75.09760 26.79669 25.04986 - 3 C(13) -0.03089 -34.72946 -12.39234 -11.58450 - 4 H(1) 0.02188 97.79543 34.89584 32.62104 - 5 H(1) 0.02188 97.80269 34.89843 32.62347 - 6 H(1) 0.00064 2.85793 1.01978 0.95330 - 7 H(1) -0.01437 -64.24597 -22.92456 -21.43015 - 8 H(1) 0.02188 97.79638 34.89618 32.62136 - 9 H(1) 0.00064 2.85793 1.01978 0.95330 - 10 H(1) 0.02188 97.80171 34.89808 32.62314 - -------------------------------------------------------- - Center ---- Spin Dipole Couplings ---- - 3XX-RR 3YY-RR 3ZZ-RR - -------------------------------------------------------- - 1 Atom 0.010125 -0.006633 -0.003491 - 2 Atom -0.580729 -0.575612 1.156341 - 3 Atom 0.010125 -0.006633 -0.003491 - 4 Atom 0.003687 0.002285 -0.005972 - 5 Atom 0.003688 0.002284 -0.005971 - 6 Atom 0.016102 -0.009229 -0.006873 - 7 Atom -0.074246 0.075189 -0.000944 - 8 Atom 0.003687 0.002284 -0.005972 - 9 Atom 0.016102 -0.009229 -0.006873 - 10 Atom 0.003687 0.002284 -0.005971 - -------------------------------------------------------- - XY XZ YZ - -------------------------------------------------------- - 1 Atom 0.015189 -0.000000 -0.000000 - 2 Atom 0.000000 -0.000000 -0.000011 - 3 Atom -0.015189 0.000000 -0.000000 - 4 Atom 0.010710 0.004520 0.005340 - 5 Atom 0.010710 -0.004520 -0.005340 - 6 Atom 0.001885 0.000000 0.000000 - 7 Atom -0.000000 -0.000000 0.000001 - 8 Atom -0.010710 -0.004520 0.005340 - 9 Atom -0.001885 0.000000 0.000000 - 10 Atom -0.010710 0.004520 -0.005340 - -------------------------------------------------------- - - - --------------------------------------------------------------------------------- - Anisotropic Spin Dipole Couplings in Principal Axis System - --------------------------------------------------------------------------------- - - Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes - - Baa -0.0156 -2.093 -0.747 -0.698 -0.5084 0.8611 0.0000 - 1 C(13) Bbb -0.0035 -0.468 -0.167 -0.156 0.0000 0.0000 1.0000 - Bcc 0.0191 2.562 0.914 0.855 0.8611 0.5084 -0.0000 - - Baa -0.5807 -77.928 -27.807 -25.994 1.0000 -0.0000 0.0000 - 2 C(13) Bbb -0.5756 -77.242 -27.562 -25.765 0.0000 1.0000 0.0000 - Bcc 1.1563 155.170 55.368 51.759 -0.0000 -0.0000 1.0000 - - Baa -0.0156 -2.093 -0.747 -0.698 0.5084 0.8611 0.0000 - 3 C(13) Bbb -0.0035 -0.468 -0.167 -0.156 -0.0000 0.0000 1.0000 - Bcc 0.0191 2.562 0.914 0.855 0.8611 -0.5084 0.0000 - - Baa -0.0088 -4.675 -1.668 -1.559 0.2421 -0.6024 0.7606 - 4 H(1) Bbb -0.0072 -3.823 -1.364 -1.275 0.6837 -0.4504 -0.5743 - Bcc 0.0159 8.498 3.032 2.835 0.6885 0.6590 0.3028 - - Baa -0.0088 -4.675 -1.668 -1.559 -0.2421 0.6024 0.7605 - 5 H(1) Bbb -0.0072 -3.823 -1.364 -1.275 0.6836 -0.4503 0.5743 - Bcc 0.0159 8.498 3.032 2.835 0.6885 0.6590 -0.3028 - - Baa -0.0094 -4.998 -1.784 -1.667 -0.0738 0.9973 -0.0000 - 6 H(1) Bbb -0.0069 -3.667 -1.309 -1.223 -0.0000 0.0000 1.0000 - Bcc 0.0162 8.666 3.092 2.891 0.9973 0.0738 0.0000 - - Baa -0.0742 -39.614 -14.135 -13.214 1.0000 0.0000 0.0000 - 7 H(1) Bbb -0.0009 -0.503 -0.180 -0.168 -0.0000 -0.0000 1.0000 - Bcc 0.0752 40.118 14.315 13.382 -0.0000 1.0000 0.0000 - - Baa -0.0088 -4.675 -1.668 -1.559 -0.2421 -0.6024 0.7606 - 8 H(1) Bbb -0.0072 -3.823 -1.364 -1.275 0.6837 0.4504 0.5743 - Bcc 0.0159 8.498 3.032 2.835 0.6885 -0.6590 -0.3028 - - Baa -0.0094 -4.998 -1.784 -1.667 0.0738 0.9973 -0.0000 - 9 H(1) Bbb -0.0069 -3.667 -1.309 -1.223 -0.0000 0.0000 1.0000 - Bcc 0.0162 8.666 3.092 2.891 0.9973 -0.0738 0.0000 - - Baa -0.0088 -4.675 -1.668 -1.559 0.2421 0.6024 0.7606 - 10 H(1) Bbb -0.0072 -3.823 -1.364 -1.275 0.6836 0.4503 -0.5743 - Bcc 0.0159 8.498 3.032 2.835 0.6885 -0.6590 0.3028 - - - --------------------------------------------------------------------------------- - - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Sat Jun 26 10:39:00 2021, MaxMem= 3355443200 cpu: 2.2 - (Enter /Local/ce_dana/g09/l701.exe) - Compute integral second derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Sat Jun 26 10:39:01 2021, MaxMem= 3355443200 cpu: 4.2 - (Enter /Local/ce_dana/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Sat Jun 26 10:39:01 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l703.exe) - Compute integral second derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 100127 IOpCl= 1 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Sat Jun 26 10:39:11 2021, MaxMem= 3355443200 cpu: 100.4 - (Enter /Local/ce_dana/g09/l716.exe) - Dipole = 2.46178331D-08-3.10113834D-02 5.53160112D-06 - Polarizability= 4.10526150D+01-3.40463757D-07 3.57042630D+01 - -1.15768026D-05-1.96824641D-05 2.98732342D+01 - Full mass-weighted force constant matrix: - Low frequencies --- -117.6317 -4.9768 -2.2459 -0.0003 0.0004 0.0007 - Low frequencies --- 6.2721 84.8456 289.7938 - ****** 1 imaginary frequencies (negative Signs) ****** - Diagonal vibrational polarizability: - 0.3542312 0.4682211 21.2177548 - Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering - activities (A**4/AMU), depolarization ratios for plane and unpolarized - incident light, reduced masses (AMU), force constants (mDyne/A), - and normal coordinates: - 1 2 3 - A A A - Frequencies -- -117.6316 84.8434 289.7938 - Red. masses -- 1.0324 1.0216 1.5359 - Frc consts -- 0.0084 0.0043 0.0760 - IR Inten -- 7.4307 0.0000 19.6655 - Atom AN X Y Z X Y Z X Y Z - 1 6 0.00 0.00 0.03 -0.00 0.00 0.03 -0.00 0.00 -0.04 - 2 6 0.00 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.21 - 3 6 -0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 -0.04 - 4 1 -0.16 0.20 -0.11 0.16 -0.31 0.24 0.24 -0.06 -0.03 - 5 1 0.16 -0.20 -0.11 -0.16 0.31 0.24 -0.24 0.06 -0.03 - 6 1 -0.00 0.00 0.32 0.00 -0.00 -0.36 0.00 0.00 -0.33 - 7 1 0.00 0.00 -0.69 -0.00 -0.00 0.00 0.00 0.00 -0.69 - 8 1 0.16 0.20 -0.11 0.16 0.31 -0.24 -0.24 -0.06 -0.03 - 9 1 0.00 0.00 0.32 0.00 0.00 0.36 -0.00 0.00 -0.33 - 10 1 -0.16 -0.20 -0.11 -0.16 -0.31 -0.24 0.24 0.06 -0.03 - 4 5 6 - A A A - Frequencies -- 367.5493 888.1127 941.5154 - Red. masses -- 2.0533 2.6320 1.1970 - Frc consts -- 0.1634 1.2231 0.6252 - IR Inten -- 0.0119 1.9467 0.0019 - Atom AN X Y Z X Y Z X Y Z - 1 6 0.16 -0.06 -0.00 0.23 0.06 -0.00 -0.02 0.09 -0.00 - 2 6 -0.00 0.19 0.00 0.00 -0.19 0.00 -0.03 0.00 -0.00 - 3 6 -0.16 -0.06 -0.00 -0.23 0.06 -0.00 -0.02 -0.09 0.00 - 4 1 0.39 -0.10 0.00 -0.00 0.10 -0.02 0.34 -0.03 0.04 - 5 1 0.39 -0.10 -0.00 -0.00 0.10 0.02 0.34 -0.03 -0.04 - 6 1 -0.05 -0.34 -0.00 0.49 0.38 0.00 -0.34 -0.32 0.00 - 7 1 -0.00 0.18 -0.00 0.00 -0.20 -0.00 0.28 0.00 0.00 - 8 1 -0.39 -0.10 0.00 0.00 0.10 -0.02 0.34 0.03 -0.04 - 9 1 0.05 -0.34 -0.00 -0.49 0.38 0.00 -0.34 0.32 -0.00 - 10 1 -0.39 -0.10 -0.00 0.00 0.10 0.02 0.34 0.03 0.04 - 7 8 9 - A A A - Frequencies -- 953.8689 1011.8080 1146.2666 - Red. masses -- 1.2168 1.4170 1.9937 - Frc consts -- 0.6523 0.8547 1.5434 - IR Inten -- 0.0000 0.2642 0.3025 - Atom AN X Y Z X Y Z X Y Z - 1 6 -0.00 0.00 0.10 0.00 0.00 0.10 -0.11 -0.09 -0.00 - 2 6 -0.00 -0.00 0.00 0.00 -0.00 -0.12 0.22 -0.00 -0.00 - 3 6 -0.00 -0.00 -0.10 -0.00 0.00 0.10 -0.11 0.09 0.00 - 4 1 0.37 0.25 -0.14 0.35 0.27 -0.15 -0.14 -0.06 -0.01 - 5 1 -0.37 -0.25 -0.14 -0.35 -0.27 -0.15 -0.14 -0.06 0.01 - 6 1 0.00 -0.00 -0.21 0.00 0.00 -0.23 -0.13 -0.11 0.00 - 7 1 0.00 -0.00 0.00 0.00 -0.00 0.03 0.87 -0.00 0.00 - 8 1 0.37 -0.25 0.14 -0.35 0.27 -0.15 -0.14 0.06 0.01 - 9 1 -0.00 0.00 0.21 -0.00 0.00 -0.23 -0.13 0.11 -0.00 - 10 1 -0.37 0.25 0.14 0.35 -0.27 -0.15 -0.14 0.06 -0.01 - 10 11 12 - A A A - Frequencies -- 1179.9778 1364.2140 1412.1228 - Red. masses -- 1.8817 1.3707 1.4845 - Frc consts -- 1.5436 1.5030 1.7441 - IR Inten -- 2.4227 2.4271 6.9153 - Atom AN X Y Z X Y Z X Y Z - 1 6 -0.03 0.14 -0.00 -0.01 0.05 0.00 0.11 0.04 -0.00 - 2 6 -0.00 -0.20 0.00 0.17 -0.00 -0.00 -0.13 -0.00 -0.00 - 3 6 0.03 0.14 -0.00 -0.01 -0.05 -0.00 0.11 -0.04 0.00 - 4 1 0.36 -0.06 0.09 -0.16 -0.15 0.15 -0.34 -0.11 0.14 - 5 1 0.36 -0.06 -0.09 -0.16 -0.15 -0.15 -0.34 -0.11 -0.14 - 6 1 -0.31 -0.24 -0.00 -0.25 -0.24 -0.00 -0.12 -0.24 0.00 - 7 1 -0.00 -0.21 0.00 -0.67 -0.00 -0.00 0.46 0.00 0.00 - 8 1 -0.36 -0.06 0.09 -0.16 0.15 -0.15 -0.34 0.11 -0.14 - 9 1 0.31 -0.24 -0.00 -0.25 0.24 0.00 -0.12 0.24 -0.00 - 10 1 -0.36 -0.06 -0.09 -0.16 0.15 0.15 -0.34 0.11 0.14 - 13 14 15 - A A A - Frequencies -- 1414.5021 1464.6021 1476.9531 - Red. masses -- 1.2026 1.0491 1.0441 - Frc consts -- 1.4176 1.3259 1.3420 - IR Inten -- 5.0808 0.0000 15.3683 - Atom AN X Y Z X Y Z X Y Z - 1 6 -0.08 -0.05 0.00 -0.00 -0.00 -0.04 0.00 0.00 0.04 - 2 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.02 - 3 6 0.08 -0.05 0.00 -0.00 0.00 0.04 0.00 0.00 0.04 - 4 1 0.34 0.18 -0.20 0.31 -0.13 0.04 -0.32 0.12 -0.03 - 5 1 0.34 0.18 0.20 -0.31 0.13 0.04 0.32 -0.12 -0.03 - 6 1 0.20 0.28 -0.00 -0.00 0.00 0.52 -0.00 -0.00 -0.51 - 7 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 - 8 1 -0.34 0.18 -0.20 0.31 0.13 -0.04 0.32 0.12 -0.03 - 9 1 -0.20 0.28 -0.00 0.00 -0.00 -0.52 -0.00 0.00 -0.51 - 10 1 -0.34 0.18 0.20 -0.31 -0.13 -0.04 -0.32 -0.12 -0.03 - 16 17 18 - A A A - Frequencies -- 1478.3859 1495.3452 2954.0578 - Red. masses -- 1.0400 1.0548 1.0423 - Frc consts -- 1.3392 1.3897 5.3589 - IR Inten -- 2.4449 3.4097 29.5367 - Atom AN X Y Z X Y Z X Y Z - 1 6 0.03 -0.02 -0.00 -0.04 0.01 -0.00 0.01 0.04 -0.00 - 2 6 0.02 0.00 -0.00 -0.00 0.04 -0.00 0.00 -0.00 0.00 - 3 6 0.03 0.02 -0.00 0.04 0.01 -0.00 0.01 -0.04 0.00 - 4 1 -0.10 0.35 -0.25 0.09 -0.34 0.24 -0.03 -0.28 -0.40 - 5 1 -0.10 0.35 0.25 0.09 -0.34 -0.24 -0.03 -0.28 0.40 - 6 1 -0.19 -0.27 0.00 0.21 0.30 -0.00 -0.12 0.11 -0.00 - 7 1 -0.11 0.00 -0.00 0.00 0.04 0.00 0.00 0.00 -0.00 - 8 1 -0.10 -0.35 0.25 -0.09 -0.34 0.24 -0.03 0.28 0.40 - 9 1 -0.19 0.27 0.00 -0.21 0.30 -0.00 -0.12 -0.11 0.00 - 10 1 -0.10 -0.35 -0.25 -0.09 -0.34 -0.24 -0.03 0.28 -0.40 - 19 20 21 - A A A - Frequencies -- 2960.7047 2976.9614 2977.9545 - Red. masses -- 1.0426 1.0963 1.0977 - Frc consts -- 5.3847 5.7246 5.7354 - IR Inten -- 42.0469 88.2374 0.0000 - Atom AN X Y Z X Y Z X Y Z - 1 6 -0.02 -0.04 0.00 0.00 0.00 0.06 0.00 0.00 0.06 - 2 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 - 3 6 0.02 -0.04 0.00 -0.00 0.00 0.06 0.00 -0.00 -0.06 - 4 1 0.04 0.28 0.40 -0.04 -0.31 -0.39 -0.04 -0.31 -0.39 - 5 1 0.04 0.28 -0.40 0.04 0.31 -0.39 0.04 0.31 -0.39 - 6 1 0.12 -0.11 0.00 -0.00 0.00 0.02 -0.00 0.00 0.02 - 7 1 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 - 8 1 -0.04 0.28 0.40 0.04 -0.31 -0.39 -0.04 0.31 0.39 - 9 1 -0.12 -0.11 0.00 0.00 0.00 0.02 -0.00 -0.00 -0.02 - 10 1 -0.04 0.28 -0.40 -0.04 0.31 -0.39 0.04 -0.31 0.39 - 22 23 24 - A A A - Frequencies -- 3088.6880 3089.9503 3177.7945 - Red. masses -- 1.0912 1.0924 1.0898 - Frc consts -- 6.1334 6.1454 6.4840 - IR Inten -- 17.3395 34.8994 24.4814 - Atom AN X Y Z X Y Z X Y Z - 1 6 -0.04 0.04 -0.00 -0.04 0.04 -0.00 0.01 -0.01 -0.00 - 2 6 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.09 -0.00 - 3 6 0.04 0.04 -0.00 -0.04 -0.04 0.00 -0.01 -0.01 -0.00 - 4 1 -0.02 -0.05 -0.09 -0.02 -0.05 -0.09 0.00 0.02 0.02 - 5 1 -0.02 -0.05 0.09 -0.02 -0.05 0.09 0.00 0.02 -0.02 - 6 1 0.53 -0.43 0.00 0.54 -0.43 0.00 -0.08 0.06 -0.00 - 7 1 0.00 0.14 0.00 -0.00 0.00 0.00 -0.00 0.99 0.00 - 8 1 0.02 -0.05 -0.09 -0.02 0.05 0.09 -0.00 0.02 0.02 - 9 1 -0.53 -0.43 0.00 0.54 0.43 -0.00 0.08 0.06 -0.00 - 10 1 0.02 -0.05 0.09 -0.02 0.05 -0.09 -0.00 0.02 -0.02 - - ------------------- - - Thermochemistry - - ------------------- - Temperature 298.150 Kelvin. Pressure 1.00000 Atm. - Atom 1 has atomic number 6 and mass 12.00000 - Atom 2 has atomic number 6 and mass 12.00000 - Atom 3 has atomic number 6 and mass 12.00000 - Atom 4 has atomic number 1 and mass 1.00783 - Atom 5 has atomic number 1 and mass 1.00783 - Atom 6 has atomic number 1 and mass 1.00783 - Atom 7 has atomic number 1 and mass 1.00783 - Atom 8 has atomic number 1 and mass 1.00783 - Atom 9 has atomic number 1 and mass 1.00783 - Atom 10 has atomic number 1 and mass 1.00783 - Molecular mass: 43.05478 amu. - Principal axes and moments of inertia in atomic units: - 1 2 3 - Eigenvalues -- 48.41473 216.31039 242.56579 - X 1.00000 -0.00000 -0.00000 - Y 0.00000 1.00000 0.00000 - Z 0.00000 -0.00000 1.00000 - This molecule is an asymmetric top. - Rotational symmetry number 1. - Rotational temperatures (Kelvin) 1.78900 0.40041 0.35707 - Rotational constants (GHZ): 37.27670 8.34329 7.44021 - 1 imaginary frequencies ignored. - Zero-point vibrational energy 228462.6 (Joules/Mol) - 54.60388 (Kcal/Mol) - Warning -- explicit consideration of 3 degrees of freedom as - vibrations may cause significant error - Vibrational temperatures: 122.07 416.95 528.82 1277.79 1354.63 - (Kelvin) 1372.40 1455.76 1649.22 1697.72 1962.80 - 2031.73 2035.15 2107.23 2125.00 2127.06 - 2151.47 4250.22 4259.79 4283.18 4284.61 - 4443.93 4445.74 4572.13 - - Zero-point correction= 0.087017 (Hartree/Particle) - Thermal correction to Energy= 0.091654 - Thermal correction to Enthalpy= 0.092598 - Thermal correction to Gibbs Free Energy= 0.060265 - Sum of electronic and zero-point Energies= -118.427042 - Sum of electronic and thermal Energies= -118.422405 - Sum of electronic and thermal Enthalpies= -118.421460 - Sum of electronic and thermal Free Energies= -118.453793 - - E (Thermal) CV S - KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin - Total 57.514 14.017 68.050 - Electronic 0.000 0.000 1.377 - Translational 0.889 2.981 37.206 - Rotational 0.889 2.981 22.456 - Vibrational 55.736 8.056 7.010 - Vibration 1 0.601 1.960 3.776 - Vibration 2 0.686 1.693 1.475 - Vibration 3 0.740 1.539 1.090 - Q Log10(Q) Ln(Q) - Total Bot 0.190571D-27 -27.719944 -63.827530 - Total V=0 0.201805D+13 12.304932 28.333154 - Vib (Bot) 0.475609D-39 -39.322750 -90.543978 - Vib (Bot) 1 0.242546D+01 0.384795 0.886023 - Vib (Bot) 2 0.659969D+00 -0.180477 -0.415563 - Vib (Bot) 3 0.496159D+00 -0.304379 -0.700859 - Vib (V=0) 0.503647D+01 0.702127 1.616706 - Vib (V=0) 1 0.297646D+01 0.473701 1.090736 - Vib (V=0) 2 0.132798D+01 0.123193 0.283663 - Vib (V=0) 3 0.120440D+01 0.080769 0.185978 - Electronic 0.200000D+01 0.301030 0.693147 - Translational 0.111042D+08 7.045487 16.222834 - Rotational 0.180422D+05 4.256289 9.800467 - - TS0 - IR Spectrum - - 3 33 2222 111111 1 1 1 1 - 1 00 9999 444444 3 1 1 0 99 8 3 2 - 7 98 7765 977611 6 8 4 1 54 8 6 9 8 - 8 09 8714 587552 4 0 6 2 42 8 8 0 5 - - X XX XXX XXX XX X X X X X X - X XX XXX X X X - X XX XXX X X - X XX XXX X - X X XXX - X X XXX - X XXX - X XX - XX - XX - X - X - X - X - X - X - X - X - X - X - - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000000007 -0.000000049 -0.000000080 - 2 6 0.000000090 0.000000298 -0.000000114 - 3 6 -0.000000066 -0.000000129 -0.000000006 - 4 1 0.000000005 -0.000000030 0.000000056 - 5 1 -0.000000013 -0.000000028 0.000000031 - 6 1 0.000000101 -0.000000038 0.000000002 - 7 1 -0.000000044 0.000000016 0.000000053 - 8 1 -0.000000008 -0.000000015 0.000000028 - 9 1 -0.000000094 0.000000005 -0.000000000 - 10 1 0.000000036 -0.000000029 0.000000032 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000000298 RMS 0.000000077 - Force constants in Cartesian coordinates: - 1 2 3 4 5 - 1 0.502483D+00 - 2 -0.467786D-01 0.529050D+00 - 3 0.100789D-01 -0.743725D-02 0.477876D+00 - 4 -0.200037D+00 -0.332878D-01 0.404091D-01 0.488778D+00 - 5 -0.405973D-01 -0.988882D-01 0.249598D-01 -0.102719D-01 0.568735D+00 - 6 0.427363D-01 0.235542D-01 -0.607373D-01 -0.758343D-01 -0.154475D+00 - 7 -0.227390D-01 0.181369D-01 -0.174876D-02 -0.174647D+00 0.715258D-01 - 8 -0.806118D-02 0.104692D-01 -0.235728D-02 0.642165D-01 -0.134447D+00 - 9 0.659258D-02 -0.739496D-02 -0.715849D-03 0.447959D-02 0.147214D-01 - 10 -0.442616D-01 0.384078D-02 0.233310D-02 -0.339091D-02 -0.132573D-01 - 11 0.700393D-02 -0.630439D-01 0.706081D-01 -0.576484D-02 -0.689657D-02 - 12 -0.642077D-02 0.691687D-01 -0.260187D+00 0.726451D-02 0.680433D-02 - 13 -0.638457D-01 -0.525283D-01 -0.416668D-01 -0.116503D-01 -0.249543D-01 - 14 -0.457230D-01 -0.189983D+00 -0.107809D+00 -0.993183D-02 -0.105223D-01 - 15 -0.360860D-01 -0.104452D+00 -0.113661D+00 0.261891D-02 0.939105D-02 - 16 -0.171654D+00 0.128652D+00 -0.168420D-01 -0.202651D-01 0.232391D-01 - 17 0.131698D+00 -0.183704D+00 0.184449D-01 -0.101727D-01 0.934304D-02 - 18 -0.178119D-01 0.190307D-01 -0.488641D-01 0.679197D-02 -0.801300D-02 - 19 -0.116358D-02 -0.226883D-01 0.858911D-02 -0.550528D-01 -0.275848D-01 - 20 0.224677D-02 -0.281870D-02 0.235418D-02 -0.275849D-01 -0.303042D+00 - 21 0.648793D-03 0.714853D-02 0.352945D-02 0.184990D-01 0.100360D+00 - 22 0.155217D-02 -0.284535D-03 -0.624716D-03 -0.498959D-02 0.130458D-01 - 23 -0.111579D-02 0.450763D-03 0.288196D-04 0.780873D-02 -0.134830D-01 - 24 0.268605D-03 0.103036D-03 0.996803D-03 -0.406871D-02 0.506060D-02 - 25 -0.206804D-02 0.486794D-02 -0.922367D-03 -0.211832D-01 -0.139626D-01 - 26 0.236059D-02 -0.220746D-02 0.629796D-03 0.194491D-01 0.106288D-01 - 27 -0.123935D-03 0.147667D-03 0.117289D-02 -0.246309D-02 -0.126872D-02 - 28 0.173416D-02 0.703526D-04 0.394489D-03 0.243858D-02 0.228175D-01 - 29 -0.103334D-02 0.676143D-03 0.578140D-03 0.553964D-02 -0.214281D-01 - 30 0.117473D-03 0.131845D-03 0.589498D-03 0.230310D-02 0.246017D-02 - 6 7 8 9 10 - 6 0.141182D+00 - 7 0.215215D-02 0.524322D+00 - 8 0.161271D-01 0.433752D-01 0.498464D+00 - 9 -0.505681D-01 -0.228249D-01 -0.150349D-01 0.486622D+00 - 10 0.265339D-01 0.190392D-02 -0.168937D-03 0.341427D-03 0.486250D-01 - 11 0.110286D-01 0.572171D-03 0.141152D-03 -0.375218D-03 0.148547D-02 - 12 -0.428708D-02 -0.444334D-03 0.197312D-03 0.954714D-03 0.887377D-03 - 13 -0.948137D-02 0.176068D-02 -0.418804D-03 -0.525145D-03 0.367687D-03 - 14 0.837304D-03 0.775032D-03 0.456017D-03 0.478436D-03 0.284445D-02 - 15 0.759787D-02 -0.355660D-03 0.278059D-03 0.783059D-03 -0.843604D-02 - 16 -0.384620D-02 -0.362277D-02 -0.405755D-02 0.221869D-02 -0.216518D-03 - 17 -0.158786D-02 -0.155023D-02 -0.300437D-04 0.688483D-03 0.523884D-02 - 18 -0.542800D-03 0.142021D-02 0.117068D-02 0.550209D-03 -0.214191D-01 - 19 0.184989D-01 0.347631D-02 0.214014D-01 -0.634306D-02 -0.252750D-02 - 20 0.100359D+00 -0.353346D-02 -0.931711D-02 0.553503D-02 -0.588968D-03 - 21 -0.400472D-01 0.159705D-02 0.739454D-03 0.538798D-02 0.121343D-02 - 22 -0.206471D-01 -0.517822D-01 0.102861D-01 -0.360520D-01 -0.405486D-03 - 23 0.170195D-01 0.801096D-02 -0.640739D-01 0.770231D-01 0.565897D-03 - 24 0.389795D-02 -0.283575D-01 0.720907D-01 -0.251636D+00 -0.927947D-03 - 25 0.817538D-02 -0.227863D+00 -0.100333D+00 0.668722D-01 0.223843D-03 - 26 -0.769350D-02 -0.103379D+00 -0.104984D+00 0.385864D-01 -0.851350D-04 - 27 -0.910440D-03 0.678421D-01 0.380006D-01 -0.713750D-01 -0.465226D-03 - 28 0.117123D-01 -0.508091D-01 -0.262402D-01 -0.147594D-01 -0.318501D-03 - 29 -0.516915D-02 -0.339335D-01 -0.196678D+00 -0.114228D+00 0.124861D-03 - 30 0.441484D-02 -0.192803D-01 -0.111212D+00 -0.120003D+00 -0.609623D-04 - 11 12 13 14 15 - 11 0.696622D-01 - 12 -0.788765D-01 0.288220D+00 - 13 -0.762264D-03 -0.197788D-02 0.696254D-01 - 14 0.685729D-02 0.438518D-02 0.613063D-01 0.210181D+00 - 15 -0.250624D-01 -0.206921D-01 0.399594D-01 0.116080D+00 0.126699D+00 - 16 -0.337948D-03 -0.826620D-03 0.687302D-02 -0.650350D-02 0.193974D-02 - 17 -0.700789D-02 0.417206D-03 0.167035D-01 -0.176690D-01 0.357588D-02 - 18 0.225167D-01 -0.196946D-02 0.133676D-01 -0.129884D-01 0.160182D-02 - 19 -0.182459D-02 0.493493D-03 -0.276829D-02 -0.196533D-02 0.984337D-03 - 20 -0.240737D-03 -0.120643D-02 -0.837151D-03 -0.224171D-03 0.391352D-03 - 21 0.556943D-03 -0.206736D-02 -0.488102D-03 -0.917120D-03 -0.184299D-02 - 22 -0.363978D-03 0.945948D-03 -0.313994D-03 -0.174989D-04 -0.314956D-05 - 23 0.465102D-03 -0.556390D-03 0.132322D-03 0.178287D-03 -0.196599D-03 - 24 -0.115224D-03 0.417462D-04 -0.544863D-04 -0.198165D-03 -0.336003D-03 - 25 0.875247D-05 0.977385D-04 0.346310D-03 0.109391D-04 -0.156789D-03 - 26 -0.116161D-03 -0.109640D-03 0.253094D-03 0.111658D-03 0.172929D-03 - 27 -0.114801D-03 0.318646D-03 0.358996D-03 0.206598D-03 -0.316888D-04 - 28 -0.167091D-04 -0.194659D-04 -0.394822D-03 -0.795597D-03 -0.464766D-03 - 29 0.179516D-03 -0.223718D-03 0.110557D-02 0.614544D-03 -0.178219D-03 - 30 -0.166116D-03 -0.332743D-03 0.507695D-03 -0.749992D-04 -0.118458D-03 - 16 17 18 19 20 - 16 0.188325D+00 - 17 -0.141469D+00 0.197566D+00 - 18 0.175156D-01 -0.213133D-01 0.485985D-01 - 19 0.148139D-02 0.298601D-03 -0.421613D-03 0.589441D-01 - 20 -0.396671D-03 0.110369D-02 -0.344190D-03 0.283042D-01 0.315895D+00 - 21 -0.200274D-03 -0.477822D-03 -0.260951D-04 -0.201795D-01 -0.105755D+00 - 22 0.288381D-03 -0.656358D-04 0.407200D-03 -0.203493D-02 0.784760D-03 - 23 -0.182329D-03 -0.894116D-04 -0.234731D-03 0.247576D-02 -0.119786D-02 - 24 -0.128557D-03 -0.762217D-04 0.227356D-03 -0.759535D-03 -0.120090D-02 - 25 -0.141178D-02 -0.439934D-03 0.497017D-03 0.144598D-02 0.152423D-03 - 26 0.103275D-02 0.292009D-03 -0.150063D-03 -0.542832D-03 0.115327D-02 - 27 0.281093D-04 0.133124D-03 0.396673D-03 -0.146908D-03 -0.465563D-03 - 28 0.202647D-03 -0.241308D-03 -0.347022D-03 -0.180069D-02 0.145299D-02 - 29 0.236507D-04 0.195727D-03 0.325558D-03 0.212587D-02 -0.131202D-02 - 30 0.141541D-03 0.195546D-03 0.279067D-04 -0.715265D-03 0.332425D-03 - 21 22 23 24 25 - 21 0.384320D-01 - 22 -0.936063D-03 0.530972D-01 - 23 0.303661D-03 -0.162910D-01 0.754490D-01 - 24 -0.160279D-02 0.373907D-01 -0.825709D-01 0.277961D+00 - 25 -0.368253D-03 0.488536D-02 0.262428D-02 -0.855382D-03 0.249053D+00 - 26 -0.331829D-03 -0.771640D-02 -0.548713D-02 0.210913D-02 0.109217D+00 - 27 -0.402754D-04 0.254219D-01 0.141969D-01 -0.859212D-02 -0.739776D-01 - 28 0.213902D-03 -0.296981D-03 -0.402881D-02 -0.250717D-02 -0.342851D-02 - 29 -0.162642D-02 0.622382D-03 0.778814D-02 0.479800D-02 -0.214650D-02 - 30 -0.172275D-02 -0.590273D-02 -0.250133D-01 -0.209583D-01 0.638040D-03 - 26 27 28 29 30 - 26 0.112517D+00 - 27 -0.424413D-01 0.729195D-01 - 28 -0.205896D-01 -0.164743D-01 0.526732D-01 - 29 -0.119074D-01 -0.839453D-02 0.275714D-01 0.221871D+00 - 30 0.922810D-02 0.614186D-02 0.222514D-01 0.124118D+00 0.131962D+00 - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Force constants in internal coordinates: - 1 2 3 4 5 - 1 0.306778D+00 - 2 0.138793D-01 0.313685D+00 - 3 0.138799D-01 0.532060D-02 0.313683D+00 - 4 0.437728D-02 0.306601D-02 0.306613D-02 0.337088D+00 - 5 0.816269D-02 0.953252D-03 0.953242D-03 -0.402875D-03 0.306778D+00 - 6 0.338802D-02 -0.196047D-03 -0.196021D-03 0.100307D-02 0.338801D-02 - 7 0.953231D-03 0.471932D-03 0.370334D-03 -0.615995D-04 0.138793D-01 - 8 -0.402876D-03 -0.616025D-04 -0.615773D-04 0.285695D-03 0.437728D-02 - 9 0.953263D-03 0.370331D-03 0.471936D-03 -0.615805D-04 0.138798D-01 - 10 0.161025D-01 0.145353D-02 -0.671943D-02 -0.592019D-02 -0.180849D-02 - 11 0.161024D-01 -0.671945D-02 0.145342D-02 -0.592028D-02 -0.180835D-02 - 12 0.158202D-01 -0.574251D-02 -0.574257D-02 0.131202D-02 0.458227D-02 - 13 -0.201798D-01 0.727653D-02 0.727661D-02 -0.814472D-03 0.669288D-03 - 14 -0.160072D-01 0.603114D-02 -0.123090D-02 0.600839D-02 -0.910857D-03 - 15 -0.160074D-01 -0.123086D-02 0.603126D-02 0.600845D-02 -0.910910D-03 - 16 0.873188D-02 -0.182229D-02 -0.182212D-02 0.455431D-02 0.873190D-02 - 17 0.116039D-01 0.244511D-02 0.244494D-02 -0.321472D-02 -0.203358D-01 - 18 -0.203358D-01 -0.622818D-03 -0.622817D-03 -0.133959D-02 0.116039D-01 - 19 -0.180849D-02 0.162346D-02 -0.264043D-03 -0.578221D-03 0.161025D-01 - 20 0.458227D-02 -0.116670D-03 -0.116661D-03 0.132086D-02 0.158202D-01 - 21 -0.180835D-02 -0.264025D-03 0.162346D-02 -0.578210D-03 0.161024D-01 - 22 -0.910854D-03 -0.806523D-03 -0.652905D-05 -0.207487D-03 -0.160072D-01 - 23 0.669288D-03 -0.522308D-03 -0.522304D-03 0.204727D-03 -0.201797D-01 - 24 -0.910915D-03 -0.652769D-05 -0.806517D-03 -0.207493D-03 -0.160074D-01 - 25 0.203506D-02 0.165404D-03 -0.586950D-02 0.446770D-02 0.783250D-03 - 26 0.203520D-02 0.626401D-03 -0.633047D-02 0.446769D-02 0.783004D-03 - 27 -0.203506D-02 0.586950D-02 -0.165369D-03 -0.446779D-02 -0.783044D-03 - 28 -0.203492D-02 0.633050D-02 -0.626334D-03 -0.446780D-02 -0.783291D-03 - 29 0.000000D+00 -0.458998D-02 0.459005D-02 0.000000D+00 0.000000D+00 - 30 0.000000D+00 -0.412899D-02 0.412909D-02 0.000000D+00 0.000000D+00 - 31 -0.783242D-03 0.203253D-03 0.424115D-04 -0.256263D-03 -0.203507D-02 - 32 0.000000D+00 0.237203D-03 -0.237228D-03 0.000000D+00 0.000000D+00 - 33 0.783053D-03 -0.424300D-04 -0.203263D-03 0.256278D-03 0.203505D-02 - 34 -0.783028D-03 -0.257711D-03 0.503411D-03 -0.256273D-03 -0.203518D-02 - 35 0.000000D+00 -0.223761D-03 0.223771D-03 0.000000D+00 0.000000D+00 - 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20 0.153226D-01 -0.430710D-02 -0.110155D-01 -0.213988D-01 0.100787D+00 - 21 -0.777633D-02 0.622109D-04 0.771411D-02 -0.150590D-01 -0.213986D-01 - 22 -0.257552D-02 0.184382D-02 0.731692D-03 -0.366911D-01 -0.379273D-01 - 23 0.504939D-02 0.927625D-03 -0.597701D-02 -0.375123D-01 0.111415D-01 - 24 -0.257563D-02 0.184377D-02 0.731862D-03 0.988581D-02 -0.379274D-01 - 25 0.199206D-02 -0.136329D-02 -0.628755D-03 0.148661D-03 0.467929D-03 - 26 0.199202D-02 -0.136261D-02 -0.629413D-03 -0.311160D-03 0.467940D-03 - 27 -0.199222D-02 0.136284D-02 0.629396D-03 0.491910D-03 -0.467946D-03 - 28 -0.199226D-02 0.136352D-02 0.628737D-03 0.320885D-04 -0.467935D-03 - 29 0.000000D+00 0.000000D+00 0.000000D+00 0.739004D-03 0.000000D+00 - 30 0.000000D+00 0.000000D+00 0.000000D+00 0.279183D-03 0.000000D+00 - 31 -0.199209D-02 0.628756D-03 0.136331D-02 -0.540979D-03 -0.722582D-02 - 32 0.000000D+00 0.000000D+00 0.000000D+00 0.576523D-02 0.000000D+00 - 33 0.199220D-02 -0.629393D-03 -0.136282D-02 -0.739088D-02 0.722579D-02 - 34 -0.199204D-02 0.629404D-03 0.136265D-02 -0.812427D-04 -0.722575D-02 - 35 0.000000D+00 0.000000D+00 0.000000D+00 0.622497D-02 0.000000D+00 - 36 0.199224D-02 -0.628746D-03 -0.136349D-02 -0.693114D-02 0.722585D-02 - 21 22 23 24 25 - 21 0.965211D-01 - 22 0.988577D-02 0.555900D-01 - 23 -0.375120D-01 0.694453D-02 0.551503D-01 - 24 -0.366910D-01 0.790953D-02 0.694447D-02 0.555901D-01 - 25 -0.491936D-03 -0.306966D-03 0.932145D-05 0.150949D-03 0.119344D-01 - 26 -0.321294D-04 -0.834893D-05 0.933295D-05 -0.147676D-03 0.109577D-01 - 27 -0.148642D-03 -0.150920D-03 -0.933275D-05 0.306975D-03 -0.517746D-02 - 28 0.311165D-03 0.147696D-03 -0.932125D-05 0.835007D-05 -0.615418D-02 - 29 -0.738990D-03 -0.369214D-03 0.000000D+00 0.369209D-03 -0.477636D-02 - 30 -0.279183D-03 -0.705976D-04 0.000000D+00 0.705842D-04 -0.575308D-02 - 31 0.739088D-02 -0.866845D-02 0.989727D-02 -0.425802D-03 -0.734710D-03 - 32 -0.576511D-02 0.100570D-01 0.000000D+00 -0.100570D-01 -0.693239D-03 - 33 0.541064D-03 0.425789D-03 -0.989726D-02 0.866839D-02 -0.517382D-03 - 34 0.693099D-02 -0.896705D-02 0.989733D-02 -0.127165D-03 0.242002D-03 - 35 -0.622500D-02 0.975840D-02 0.000000D+00 -0.975838D-02 0.283472D-03 - 36 0.811723D-04 0.127184D-03 -0.989720D-02 0.896703D-02 0.459329D-03 - 26 27 28 29 30 - 26 0.113468D-01 - 27 -0.615416D-02 0.119343D-01 - 28 -0.576506D-02 0.109576D-01 0.113468D-01 - 29 -0.581068D-02 -0.477641D-02 -0.581074D-02 0.123309D-01 - 30 -0.542158D-02 -0.575311D-02 -0.542161D-02 0.112966D-01 0.116281D-01 - 31 0.241999D-03 -0.517381D-03 0.459328D-03 -0.693235D-03 0.283474D-03 - 32 0.341087D-03 -0.693233D-03 0.341093D-03 -0.642798D-03 0.391528D-03 - 33 0.459323D-03 -0.734691D-03 0.242014D-03 -0.693236D-03 0.283469D-03 - 34 -0.147112D-03 0.459322D-03 0.702090D-04 0.341090D-03 -0.480228D-04 - 35 -0.480239D-04 0.283471D-03 -0.480254D-04 0.391528D-03 0.600314D-04 - 36 0.702117D-04 0.242013D-03 -0.147105D-03 0.341090D-03 -0.480279D-04 - 31 32 33 34 35 - 31 0.119344D-01 - 32 -0.477636D-02 0.123309D-01 - 33 -0.517746D-02 -0.477641D-02 0.119343D-01 - 34 0.109577D-01 -0.581069D-02 -0.615416D-02 0.113468D-01 - 35 -0.575308D-02 0.112966D-01 -0.575311D-02 -0.542159D-02 0.116281D-01 - 36 -0.615418D-02 -0.581073D-02 0.109576D-01 -0.576506D-02 -0.542161D-02 - 36 - 36 0.113468D-01 - Leave Link 716 at Sat Jun 26 10:39:11 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Red2BG is reusing G-inverse. - Internal Forces: Max 0.000000286 RMS 0.000000071 - Search for a saddle point. - Step number 1 out of a maximum of 2 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Second derivative matrix not updated -- analytic derivatives used. - ITU= 0 - Eigenvalues --- -0.00031 0.00050 0.00484 0.05550 0.05594 - Eigenvalues --- 0.05689 0.05742 0.10996 0.11594 0.11680 - Eigenvalues --- 0.12151 0.13590 0.13643 0.14591 0.18369 - Eigenvalues --- 0.30159 0.30657 0.30929 0.30977 0.32907 - Eigenvalues --- 0.33458 0.34092 0.34463 0.35710 - Eigenvectors required to have negative eigenvalues: - D4 D2 D12 D10 D6 - 1 -0.38069 -0.38069 0.38069 0.38069 -0.37291 - D11 D3 D1 D9 D7 - 1 0.37291 -0.15623 -0.15623 0.15623 0.15623 - Angle between quadratic step and forces= 92.41 degrees. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00001333 RMS(Int)= 0.00000000 - Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 4.81D-05 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.81594 0.00000 0.00000 -0.00000 -0.00000 2.81594 - R2 2.08065 -0.00000 0.00000 0.00000 0.00000 2.08065 - R3 2.08065 -0.00000 0.00000 -0.00000 -0.00000 2.08065 - R4 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 - R5 2.81594 0.00000 0.00000 -0.00000 -0.00000 2.81594 - R6 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 - R7 2.08065 -0.00000 0.00000 0.00000 0.00000 2.08065 - R8 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 - R9 2.08065 -0.00000 0.00000 -0.00000 -0.00000 2.08065 - A1 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 - A2 1.95092 -0.00000 0.00000 -0.00000 -0.00000 1.95092 - A3 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 - A4 1.84391 0.00000 0.00000 0.00000 0.00000 1.84391 - A5 1.87738 -0.00000 0.00000 -0.00000 -0.00000 1.87738 - A6 1.87738 -0.00000 0.00000 0.00000 0.00000 1.87738 - A7 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 - A8 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 - A9 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 - A10 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 - A11 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 - A12 1.95092 -0.00000 0.00000 -0.00000 -0.00000 1.95092 - A13 1.87738 -0.00000 0.00000 -0.00000 -0.00000 1.87738 - A14 1.84391 0.00000 0.00000 0.00000 0.00000 1.84391 - A15 1.87738 -0.00000 0.00000 0.00000 0.00000 1.87738 - D1 -1.03140 0.00000 0.00000 -0.00002 -0.00002 -1.03142 - D2 2.11021 0.00000 0.00000 -0.00004 -0.00004 2.11017 - D3 1.03144 0.00000 0.00000 -0.00002 -0.00002 1.03142 - D4 -2.11013 0.00000 0.00000 -0.00004 -0.00004 -2.11017 - D5 -3.14157 -0.00000 0.00000 -0.00002 -0.00002 3.14159 - D6 0.00004 -0.00000 0.00000 -0.00004 -0.00004 -0.00000 - D7 1.03141 -0.00000 0.00000 0.00001 0.00001 1.03142 - D8 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 - D9 -1.03143 -0.00000 0.00000 0.00001 0.00001 -1.03142 - D10 -2.11020 -0.00000 0.00000 0.00003 0.00003 -2.11017 - D11 -0.00003 -0.00000 0.00000 0.00003 0.00003 0.00000 - D12 2.11014 -0.00000 0.00000 0.00003 0.00003 2.11017 - Item Value Threshold Converged? - Maximum Force 0.000000 0.000015 YES - RMS Force 0.000000 0.000010 YES - Maximum Displacement 0.000048 0.000060 YES - RMS Displacement 0.000013 0.000040 YES - Predicted change in Energy= 8.847529D-13 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.4901 -DE/DX = 0.0 ! - ! R2 R(1,4) 1.101 -DE/DX = 0.0 ! - ! R3 R(1,5) 1.101 -DE/DX = 0.0 ! - ! R4 R(1,6) 1.092 -DE/DX = 0.0 ! - ! R5 R(2,3) 1.4901 -DE/DX = 0.0 ! - ! R6 R(2,7) 1.0832 -DE/DX = 0.0 ! - ! R7 R(3,8) 1.101 -DE/DX = 0.0 ! - ! R8 R(3,9) 1.092 -DE/DX = 0.0 ! - ! R9 R(3,10) 1.101 -DE/DX = 0.0 ! - ! A1 A(2,1,4) 111.7793 -DE/DX = 0.0 ! - ! A2 A(2,1,5) 111.7794 -DE/DX = 0.0 ! - ! A3 A(2,1,6) 112.1546 -DE/DX = 0.0 ! - ! A4 A(4,1,5) 105.6483 -DE/DX = 0.0 ! - ! A5 A(4,1,6) 107.5661 -DE/DX = 0.0 ! - ! A6 A(5,1,6) 107.566 -DE/DX = 0.0 ! - ! A7 A(1,2,3) 120.8541 -DE/DX = 0.0 ! - ! A8 A(1,2,7) 119.5729 -DE/DX = 0.0 ! - ! A9 A(3,2,7) 119.573 -DE/DX = 0.0 ! - ! A10 A(2,3,8) 111.7793 -DE/DX = 0.0 ! - ! A11 A(2,3,9) 112.1546 -DE/DX = 0.0 ! - ! A12 A(2,3,10) 111.7794 -DE/DX = 0.0 ! - ! A13 A(8,3,9) 107.5661 -DE/DX = 0.0 ! - ! A14 A(8,3,10) 105.6483 -DE/DX = 0.0 ! - ! A15 A(9,3,10) 107.566 -DE/DX = 0.0 ! - ! D1 D(4,1,2,3) -59.0951 -DE/DX = 0.0 ! - ! D2 D(4,1,2,7) 120.9061 -DE/DX = 0.0 ! - ! D3 D(5,1,2,3) 59.0974 -DE/DX = 0.0 ! - ! D4 D(5,1,2,7) -120.9015 -DE/DX = 0.0 ! - ! D5 D(6,1,2,3) 180.0011 -DE/DX = 0.0 ! - ! D6 D(6,1,2,7) 0.0023 -DE/DX = 0.0 ! - ! D7 D(1,2,3,8) 59.0956 -DE/DX = 0.0 ! - ! D8 D(1,2,3,9) -180.0006 -DE/DX = 0.0 ! - ! D9 D(1,2,3,10) -59.0969 -DE/DX = 0.0 ! - ! D10 D(7,2,3,8) -120.9055 -DE/DX = 0.0 ! - ! D11 D(7,2,3,9) -0.0017 -DE/DX = 0.0 ! - ! D12 D(7,2,3,10) 120.902 -DE/DX = 0.0 ! - -------------------------------------------------------------------------------- - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Sat Jun 26 10:39:11 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l9999.exe) - - Test job not archived. - 1\1\GINC-TECH-WN096\Freq\UB3LYP\6-311G(2d,d,p)\C3H7(2)\ALONGD\26-Jun-2 - 021\0\\#P Geom=AllCheck Guess=TCheck SCRF=Check Test B3LYP/CBSB7 Freq\ - \TS0\\0,2\C,1.2829249638,0.1113242295,0.2085254324\C,-0.065740717,-0.3 - 697371203,0.6210453844\C,-1.2501651765,0.5325302322,0.5615122126\H,1.2 - 922671614,0.4530652971,-0.8380890225\H,1.6085121415,0.9766606616,0.806 - 4075101\H,2.0452143181,-0.6641424466,0.3088371659\H,-0.1866944679,-1.3 - 885016214,0.9687120792\H,-1.4287115539,0.9055049146,-0.4589225663\H,-2 - .1635180775,0.0356948612,0.8953344145\H,-1.1124945997,1.4291189933,1.1 - 855733907\\Version=ES64L-G09RevD.01\State=2-A\HF=-118.5140584\S2=0.754 - 122\S2-1=0.\S2A=0.750012\RMSD=1.094e-09\RMSF=7.650e-08\ZeroPoint=0.087 - 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Clark - Leave Link 9999 at Sat Jun 26 10:39:11 2021, MaxMem= 3355443200 cpu: 0.1 - Job cpu time: 0 days 0 hours 6 minutes 32.2 seconds. - File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 2 Scr= 1 - Normal termination of Gaussian 09 at Sat Jun 26 10:39:11 2021. - (Enter /Local/ce_dana/g09/l1.exe) - Link1: Proceeding to internal job step number 3. - ---------------------------------------------------------------- - #P Geom=AllCheck Guess=TCheck SCRF=Check Test CCSD(T)/6-31+G(d') - ---------------------------------------------------------------- - 1/5=1,6=100,7=10,8=5,11=1,29=7,38=1,40=1/1; - 2/12=2,40=1/2; - 3/5=11,6=6,7=11,11=9,14=-4,16=1,25=1,30=1,70=2,75=-5,116=-2/1,2,3; - 4/5=101/1; - 5/5=2,8=3,13=1,32=2,87=12/2,8; - 8/6=4,9=120000,10=1,87=12/1,4; - 9/5=7,14=2,87=12/13; - 6/7=2,8=2,9=2,10=2/1; - 99/5=1,9=1/99; - Leave Link 1 at Sat Jun 26 10:39:11 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l101.exe) - Structure from the checkpoint file: "check.chk" - --- - TS0 - --- - Charge = 0 Multiplicity = 2 - Redundant internal coordinates found in file. - C,0,1.2829249638,0.1113242295,0.2085254324 - C,0,-0.065740717,-0.3697371203,0.6210453844 - C,0,-1.2501651765,0.5325302322,0.5615122126 - H,0,1.2922671614,0.4530652971,-0.8380890225 - H,0,1.6085121415,0.9766606616,0.8064075101 - H,0,2.0452143181,-0.6641424466,0.3088371659 - H,0,-0.1866944679,-1.3885016214,0.9687120792 - H,0,-1.4287115539,0.9055049146,-0.4589225663 - H,0,-2.1635180775,0.0356948612,0.8953344145 - H,0,-1.1124945997,1.4291189933,1.1855733907 - Recover connectivity data from disk. - NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 12 12 12 1 1 1 1 1 1 1 - AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 0 1 1 1 1 1 1 1 - AtZEff= -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Sat Jun 26 10:39:11 2021, MaxMem= 3355443200 cpu: 0.6 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.282925 0.111324 0.208525 - 2 6 0 -0.065741 -0.369737 0.621045 - 3 6 0 -1.250165 0.532530 0.561512 - 4 1 0 1.292267 0.453065 -0.838089 - 5 1 0 1.608512 0.976661 0.806408 - 6 1 0 2.045214 -0.664142 0.308837 - 7 1 0 -0.186694 -1.388502 0.968712 - 8 1 0 -1.428712 0.905505 -0.458923 - 9 1 0 -2.163518 0.035695 0.895334 - 10 1 0 -1.112495 1.429119 1.185573 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.490131 0.000000 - 3 C 2.592018 1.490131 0.000000 - 4 H 1.101034 2.156447 2.903302 0.000000 - 5 H 1.101035 2.156448 2.903319 1.754575 0.000000 - 6 H 1.092015 2.154131 3.515024 1.769328 1.769328 - 7 H 2.233191 1.083228 2.233192 2.973756 2.973735 - 8 H 2.903305 2.156447 1.101034 2.784276 3.291026 - 9 H 3.515024 2.154131 1.092015 3.888625 3.888642 - 10 H 2.903315 2.156448 1.101034 3.291013 2.784307 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.437529 0.000000 - 8 H 3.888626 2.973754 0.000000 - 9 H 4.306644 2.437530 1.769328 0.000000 - 10 H 3.888642 2.973738 1.754575 1.769328 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 3.33D-11 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -1.296009 -0.198027 0.000000 - 2 6 0 0.000000 0.537399 -0.000004 - 3 6 0 1.296009 -0.198027 0.000000 - 4 1 0 -1.392136 -0.856379 -0.877273 - 5 1 0 -1.392155 -0.856339 0.877302 - 6 1 0 -2.153322 0.478369 -0.000024 - 7 1 0 -0.000000 1.620627 0.000009 - 8 1 0 1.392140 -0.856372 -0.877278 - 9 1 0 2.153322 0.478369 -0.000014 - 10 1 0 1.392151 -0.856347 0.877297 - --------------------------------------------------------------------- - Rotational constants (GHZ): 37.2766974 8.3432943 7.4402133 - Leave Link 202 at Sat Jun 26 10:39:12 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: 6-31+(d') (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 71 symmetry adapted cartesian basis functions of A symmetry. - There are 71 symmetry adapted basis functions of A symmetry. - 71 basis functions, 124 primitive gaussians, 71 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 75.3756032877 Hartrees. - IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 10:39:12 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 71 RedAO= T EigKep= 2.40D-04 NBF= 71 - NBsUse= 71 1.00D-06 EigRej= -1.00D+00 NBFU= 71 - Leave Link 302 at Sat Jun 26 10:39:12 2021, MaxMem= 3355443200 cpu: 0.9 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 10:39:12 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5020 - Leave Link 401 at Sat Jun 26 10:39:12 2021, MaxMem= 3355443200 cpu: 0.3 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=7413031. - IVT= 22321 IEndB= 22321 NGot= 3355443200 MDV= 3348885188 - LenX= 3348885188 LenY= 3348879706 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 2556 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -117.622540368246 - DIIS: error= 1.34D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -117.622540368246 IErMin= 1 ErrMin= 1.34D-02 - ErrMax= 1.34D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.32D-02 BMatP= 7.32D-02 - IDIUse=3 WtCom= 8.66D-01 WtEn= 1.34D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.467 Goal= None Shift= 0.000 - Gap= 0.636 Goal= None Shift= 0.000 - GapD= 0.467 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. - RMSDP=3.99D-03 MaxDP=6.04D-02 OVMax= 4.47D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -117.634926701750 Delta-E= -0.012386333504 Rises=F Damp=F - DIIS: error= 4.65D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -117.634926701750 IErMin= 2 ErrMin= 4.65D-03 - ErrMax= 4.65D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-03 BMatP= 7.32D-02 - IDIUse=3 WtCom= 9.54D-01 WtEn= 4.65D-02 - Coeff-Com: -0.732D-01 0.107D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.698D-01 0.107D+01 - Gap= 0.414 Goal= None Shift= 0.000 - Gap= 0.579 Goal= None Shift= 0.000 - RMSDP=1.01D-03 MaxDP=1.79D-02 DE=-1.24D-02 OVMax= 1.70D-02 - - Cycle 3 Pass 1 IDiag 1: - E= -117.636001430719 Delta-E= -0.001074728969 Rises=F Damp=F - DIIS: error= 1.97D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -117.636001430719 IErMin= 3 ErrMin= 1.97D-03 - ErrMax= 1.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-04 BMatP= 2.83D-03 - IDIUse=3 WtCom= 9.80D-01 WtEn= 1.97D-02 - Coeff-Com: -0.405D-01 0.200D+00 0.841D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.397D-01 0.196D+00 0.844D+00 - Gap= 0.410 Goal= None Shift= 0.000 - Gap= 0.575 Goal= None Shift= 0.000 - RMSDP=2.05D-04 MaxDP=3.13D-03 DE=-1.07D-03 OVMax= 6.56D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -117.636179318517 Delta-E= -0.000177887798 Rises=F Damp=F - DIIS: error= 8.46D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -117.636179318517 IErMin= 4 ErrMin= 8.46D-04 - ErrMax= 8.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-05 BMatP= 4.30D-04 - IDIUse=3 WtCom= 9.92D-01 WtEn= 8.46D-03 - Coeff-Com: 0.192D-01-0.180D+00-0.249D+00 0.141D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.190D-01-0.178D+00-0.247D+00 0.141D+01 - Gap= 0.412 Goal= None Shift= 0.000 - Gap= 0.576 Goal= None Shift= 0.000 - RMSDP=1.64D-04 MaxDP=2.67D-03 DE=-1.78D-04 OVMax= 4.74D-03 - - Cycle 5 Pass 1 IDiag 1: - E= -117.636229918279 Delta-E= -0.000050599762 Rises=F Damp=F - DIIS: error= 1.83D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -117.636229918279 IErMin= 5 ErrMin= 1.83D-04 - ErrMax= 1.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.55D-06 BMatP= 6.31D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.83D-03 - Coeff-Com: -0.679D-02 0.833D-01 0.667D-01-0.812D+00 0.167D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.678D-02 0.832D-01 0.666D-01-0.810D+00 0.167D+01 - Gap= 0.412 Goal= None Shift= 0.000 - Gap= 0.576 Goal= None Shift= 0.000 - RMSDP=6.57D-05 MaxDP=1.00D-03 DE=-5.06D-05 OVMax= 1.22D-03 - - Cycle 6 Pass 1 IDiag 1: - E= -117.636237888005 Delta-E= -0.000007969727 Rises=F Damp=F - DIIS: error= 6.60D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -117.636237888005 IErMin= 6 ErrMin= 6.60D-05 - ErrMax= 6.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-06 BMatP= 8.55D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.142D-02 0.107D-01 0.191D-01-0.523D-01-0.310D+00 0.133D+01 - Coeff: -0.142D-02 0.107D-01 0.191D-01-0.523D-01-0.310D+00 0.133D+01 - Gap= 0.412 Goal= None Shift= 0.000 - Gap= 0.576 Goal= None Shift= 0.000 - RMSDP=2.45D-05 MaxDP=3.99D-04 DE=-7.97D-06 OVMax= 4.70D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -117.636238953696 Delta-E= -0.000001065690 Rises=F Damp=F - DIIS: error= 3.26D-05 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -117.636238953696 IErMin= 7 ErrMin= 3.26D-05 - ErrMax= 3.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-07 BMatP= 1.05D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.103D-02-0.121D-01-0.123D-01 0.117D+00-0.192D+00-0.168D+00 - Coeff-Com: 0.127D+01 - Coeff: 0.103D-02-0.121D-01-0.123D-01 0.117D+00-0.192D+00-0.168D+00 - Coeff: 0.127D+01 - Gap= 0.412 Goal= None Shift= 0.000 - Gap= 0.576 Goal= None Shift= 0.000 - RMSDP=8.99D-06 MaxDP=1.34D-04 DE=-1.07D-06 OVMax= 1.76D-04 - - Cycle 8 Pass 1 IDiag 1: - E= -117.636239086361 Delta-E= -0.000000132665 Rises=F Damp=F - DIIS: error= 1.18D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -117.636239086361 IErMin= 8 ErrMin= 1.18D-05 - ErrMax= 1.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-08 BMatP= 1.35D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.566D-04-0.314D-04-0.109D-02-0.606D-02 0.540D-01-0.135D+00 - Coeff-Com: -0.109D+00 0.120D+01 - Coeff: 0.566D-04-0.314D-04-0.109D-02-0.606D-02 0.540D-01-0.135D+00 - Coeff: -0.109D+00 0.120D+01 - Gap= 0.412 Goal= None Shift= 0.000 - Gap= 0.576 Goal= None Shift= 0.000 - RMSDP=2.85D-06 MaxDP=3.55D-05 DE=-1.33D-07 OVMax= 6.10D-05 - - Cycle 9 Pass 1 IDiag 1: - E= -117.636239103570 Delta-E= -0.000000017209 Rises=F Damp=F - DIIS: error= 4.63D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -117.636239103570 IErMin= 9 ErrMin= 4.63D-06 - ErrMax= 4.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-09 BMatP= 1.97D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.228D-03 0.254D-02 0.298D-02-0.230D-01 0.213D-01 0.880D-01 - Coeff-Com: -0.235D+00-0.429D+00 0.157D+01 - Coeff: -0.228D-03 0.254D-02 0.298D-02-0.230D-01 0.213D-01 0.880D-01 - Coeff: -0.235D+00-0.429D+00 0.157D+01 - Gap= 0.412 Goal= None Shift= 0.000 - Gap= 0.576 Goal= None Shift= 0.000 - RMSDP=1.85D-06 MaxDP=1.86D-05 DE=-1.72D-08 OVMax= 3.24D-05 - - Cycle 10 Pass 1 IDiag 1: - E= -117.636239108433 Delta-E= -0.000000004863 Rises=F Damp=F - DIIS: error= 2.11D-06 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -117.636239108433 IErMin=10 ErrMin= 2.11D-06 - ErrMax= 2.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-10 BMatP= 4.64D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.925D-04-0.113D-02-0.119D-02 0.113D-01-0.189D-01-0.164D-01 - Coeff-Com: 0.127D+00-0.818D-02-0.666D+00 0.157D+01 - Coeff: 0.925D-04-0.113D-02-0.119D-02 0.113D-01-0.189D-01-0.164D-01 - Coeff: 0.127D+00-0.818D-02-0.666D+00 0.157D+01 - Gap= 0.412 Goal= None Shift= 0.000 - Gap= 0.576 Goal= None Shift= 0.000 - RMSDP=6.98D-07 MaxDP=7.74D-06 DE=-4.86D-09 OVMax= 1.09D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -117.636239109028 Delta-E= -0.000000000595 Rises=F Damp=F - DIIS: error= 5.90D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -117.636239109028 IErMin=11 ErrMin= 5.90D-07 - ErrMax= 5.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-11 BMatP= 5.52D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.125D-04 0.168D-03 0.155D-03-0.183D-02 0.497D-02-0.407D-02 - Coeff-Com: -0.216D-01 0.506D-01 0.782D-01-0.604D+00 0.150D+01 - Coeff: -0.125D-04 0.168D-03 0.155D-03-0.183D-02 0.497D-02-0.407D-02 - Coeff: -0.216D-01 0.506D-01 0.782D-01-0.604D+00 0.150D+01 - Gap= 0.412 Goal= None Shift= 0.000 - Gap= 0.576 Goal= None Shift= 0.000 - RMSDP=1.90D-07 MaxDP=2.30D-06 DE=-5.95D-10 OVMax= 3.20D-06 - - Cycle 12 Pass 1 IDiag 1: - E= -117.636239109079 Delta-E= -0.000000000051 Rises=F Damp=F - DIIS: error= 1.37D-07 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -117.636239109079 IErMin=12 ErrMin= 1.37D-07 - ErrMax= 1.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-12 BMatP= 4.66D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.405D-06-0.926D-06 0.127D-04 0.476D-04-0.958D-03 0.295D-02 - Coeff-Com: 0.174D-02-0.245D-01 0.113D-01 0.175D+00-0.738D+00 0.157D+01 - Coeff: -0.405D-06-0.926D-06 0.127D-04 0.476D-04-0.958D-03 0.295D-02 - Coeff: 0.174D-02-0.245D-01 0.113D-01 0.175D+00-0.738D+00 0.157D+01 - Gap= 0.412 Goal= None Shift= 0.000 - Gap= 0.576 Goal= None Shift= 0.000 - RMSDP=7.93D-08 MaxDP=1.20D-06 DE=-5.07D-11 OVMax= 1.18D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -117.636239109083 Delta-E= -0.000000000004 Rises=F Damp=F - DIIS: error= 4.14D-08 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -117.636239109083 IErMin=13 ErrMin= 4.14D-08 - ErrMax= 4.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-13 BMatP= 3.66D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.148D-05-0.165D-04-0.214D-04 0.155D-03 0.517D-04-0.127D-02 - Coeff-Com: 0.110D-02 0.949D-02-0.153D-01-0.407D-01 0.278D+00-0.863D+00 - Coeff-Com: 0.163D+01 - Coeff: 0.148D-05-0.165D-04-0.214D-04 0.155D-03 0.517D-04-0.127D-02 - Coeff: 0.110D-02 0.949D-02-0.153D-01-0.407D-01 0.278D+00-0.863D+00 - Coeff: 0.163D+01 - Gap= 0.412 Goal= None Shift= 0.000 - Gap= 0.576 Goal= None Shift= 0.000 - RMSDP=2.01D-08 MaxDP=3.74D-07 DE=-4.35D-12 OVMax= 3.22D-07 - - Cycle 14 Pass 1 IDiag 1: - E= -117.636239109083 Delta-E= -0.000000000000 Rises=F Damp=F - DIIS: error= 8.68D-09 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -117.636239109083 IErMin=14 ErrMin= 8.68D-09 - ErrMax= 8.68D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-14 BMatP= 3.30D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.759D-06 0.909D-05 0.939D-05-0.892D-04 0.948D-04 0.308D-03 - Coeff-Com: -0.815D-03-0.189D-02 0.638D-02 0.539D-03-0.523D-01 0.242D+00 - Coeff-Com: -0.765D+00 0.157D+01 - Coeff: -0.759D-06 0.909D-05 0.939D-05-0.892D-04 0.948D-04 0.308D-03 - Coeff: -0.815D-03-0.189D-02 0.638D-02 0.539D-03-0.523D-01 0.242D+00 - Coeff: -0.765D+00 0.157D+01 - Gap= 0.412 Goal= None Shift= 0.000 - Gap= 0.576 Goal= None Shift= 0.000 - RMSDP=5.99D-09 MaxDP=8.62D-08 DE=-4.83D-13 OVMax= 8.96D-08 - - SCF Done: E(UHF) = -117.636239109 A.U. after 14 cycles - NFock= 14 Conv=0.60D-08 -V/T= 2.0018 - = 0.0000 = 0.0000 = 0.5000 = 0.7647 S= 0.5073 - = 0.00000000000 - KE= 1.174233226524D+02 PE=-4.237669332529D+02 EE= 1.133317682037D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7647, after 0.7502 - Leave Link 502 at Sat Jun 26 10:39:12 2021, MaxMem= 3355443200 cpu: 2.5 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 10:39:12 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l801.exe) - Windowed orbitals will be sorted by symmetry type. - ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 - ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - Largest valence mixing into a core orbital is 1.78D-04 - Largest core mixing into a valence orbital is 3.17D-05 - Largest valence mixing into a core orbital is 2.12D-04 - Largest core mixing into a valence orbital is 3.89D-05 - Range of M.O.s used for correlation: 4 71 - NBasis= 71 NAE= 13 NBE= 12 NFC= 3 NFV= 0 - NROrb= 68 NOA= 10 NOB= 9 NVA= 58 NVB= 59 - - **** Warning!!: The largest alpha MO coefficient is 0.35076868D+02 - - - **** Warning!!: The largest beta MO coefficient is 0.34323687D+02 - - Leave Link 801 at Sat Jun 26 10:39:13 2021, MaxMem= 3355443200 cpu: 0.8 - (Enter /Local/ce_dana/g09/l804.exe) - Open-shell transformation, MDV= 3355443200 ITran=4 ISComp=1. - Semi-Direct transformation. - ModeAB= 2 MOrb= 10 LenV= 3355071686 - LASXX= 1396660 LTotXX= 1396660 LenRXX= 1396660 - LTotAB= 1489710 MaxLAS= 1738080 LenRXY= 1738080 - NonZer= 2793320 LenScr= 4884992 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 8019732 - MaxDsk= -1 SrtSym= F ITran= 4 - DoSDTr: NPSUse= 10 - JobTyp=1 Pass 1: I= 1 to 10. - (rs|ai) integrals will be sorted in core. - Complete sort for first half transformation. - First half transformation complete. - Begin second half transformation for I= 10. - Begin second half transformation for I= 10. - Complete sort for second half transformation. - Second half transformation complete. - ModeAB= 2 MOrb= 9 LenV= 3355071686 - LASXX= 1271880 LTotXX= 1271880 LenRXX= 1564272 - LTotAB= 985536 MaxLAS= 1564272 LenRXY= 985536 - NonZer= 2543760 LenScr= 4577280 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 7127088 - MaxDsk= -1 SrtSym= F ITran= 4 - DoSDTr: NPSUse= 10 - JobTyp=2 Pass 1: I= 1 to 9. - (rs|ai) integrals will be sorted in core. - Complete sort for first half transformation. - First half transformation complete. - Complete sort for second half transformation. - Second half transformation complete. - SymMOI: orbitals are not symmetric. - Spin components of T(2) and E(2): - alpha-alpha T2 = 0.1718919174D-01 E2= -0.4898892398D-01 - alpha-beta T2 = 0.9853179111D-01 E2= -0.2897834866D+00 - beta-beta T2 = 0.1378541130D-01 E2= -0.3906322619D-01 - ANorm= 0.1062782383D+01 - E2 = -0.3778356367D+00 EUMP2 = -0.11801407474582D+03 - (S**2,0)= 0.76469D+00 (S**2,1)= 0.75413D+00 - E(PUHF)= -0.11763988857D+03 E(PMP2)= -0.11801642084D+03 - Leave Link 804 at Sat Jun 26 10:39:14 2021, MaxMem= 3355443200 cpu: 7.2 - (Enter /Local/ce_dana/g09/l913.exe) - CIDS: MDV= 3355443200. - Frozen-core window: NFC= 3 NFV= 0. - IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 - Using original routines for 1st iteration, S=T. - Using DD4UQ or CC4UQ for 2nd and later iterations. - Keep R2 and R3 ints in memory in canonical form, NReq=7357041. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 2556 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - CCSD(T) - ======= - Iterations= 50 Convergence= 0.100D-06 - Iteration Nr. 1 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - E(PMP3)= -0.11805263257D+03 - MP4(R+Q)= 0.61410090D-02 - Maximum subspace dimension= 5 - Norm of the A-vectors is 6.3034374D-01 conv= 1.00D-05. - RLE energy= -0.4114984744 - E3= -0.37157349D-01 EUMP3= -0.11805123210D+03 - E4(DQ)= -0.41199583D-02 UMP4(DQ)= -0.11805535205D+03 - E4(SDQ)= -0.72182619D-02 UMP4(SDQ)= -0.11805845036D+03 - VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: - DE(Corr)= -0.40874470 E(Corr)= -118.04498381 - NORM(A)= 0.10765669D+01 - Iteration Nr. 2 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 2.1059495D-01 conv= 1.00D-05. - RLE energy= -0.4230842413 - DE(Corr)= -0.42013476 E(CORR)= -118.05637387 Delta=-1.14D-02 - NORM(A)= 0.10827263D+01 - Iteration Nr. 3 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 5.7469533D-02 conv= 1.00D-05. - RLE energy= -0.4238494442 - DE(Corr)= -0.42305683 E(CORR)= -118.05929594 Delta=-2.92D-03 - NORM(A)= 0.10841024D+01 - Iteration Nr. 4 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 1.9841694D-02 conv= 1.00D-05. - RLE energy= -0.4240405425 - DE(Corr)= -0.42391641 E(CORR)= -118.06015552 Delta=-8.60D-04 - NORM(A)= 0.10844857D+01 - Iteration Nr. 5 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 6.9280695D-03 conv= 1.00D-05. - RLE energy= -0.4240452607 - DE(Corr)= -0.42402426 E(CORR)= -118.06026337 Delta=-1.08D-04 - NORM(A)= 0.10845736D+01 - Iteration Nr. 6 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 2.6276659D-03 conv= 1.00D-05. - RLE energy= -0.4240284214 - DE(Corr)= -0.42403793 E(CORR)= -118.06027704 Delta=-1.37D-05 - NORM(A)= 0.10845776D+01 - Iteration Nr. 7 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 9.4684753D-04 conv= 1.00D-05. - RLE energy= -0.4240386184 - DE(Corr)= -0.42403638 E(CORR)= -118.06027549 Delta= 1.55D-06 - NORM(A)= 0.10845828D+01 - Iteration Nr. 8 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 3.7623162D-04 conv= 1.00D-05. - RLE energy= -0.4240362040 - DE(Corr)= -0.42403664 E(CORR)= -118.06027575 Delta=-2.56D-07 - NORM(A)= 0.10845827D+01 - Iteration Nr. 9 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 1.6081676D-04 conv= 1.00D-05. - RLE energy= -0.4240369840 - DE(Corr)= -0.42403689 E(CORR)= -118.06027600 Delta=-2.49D-07 - NORM(A)= 0.10845831D+01 - Iteration Nr. 10 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 6.2089538D-05 conv= 1.00D-05. - RLE energy= -0.4240370389 - DE(Corr)= -0.42403696 E(CORR)= -118.06027607 Delta=-7.36D-08 - NORM(A)= 0.10845833D+01 - Iteration Nr. 11 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 2.6560378D-05 conv= 1.00D-05. - RLE energy= -0.4240371422 - DE(Corr)= -0.42403710 E(CORR)= -118.06027621 Delta=-1.38D-07 - NORM(A)= 0.10845834D+01 - Iteration Nr. 12 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 1.0399626D-05 conv= 1.00D-05. - RLE energy= -0.4240371569 - DE(Corr)= -0.42403714 E(CORR)= -118.06027624 Delta=-3.79D-08 - NORM(A)= 0.10845835D+01 - Iteration Nr. 13 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - Norm of the A-vectors is 4.7702461D-06 conv= 1.00D-05. - RLE energy= -0.4240371694 - DE(Corr)= -0.42403716 E(CORR)= -118.06027627 Delta=-2.58D-08 - NORM(A)= 0.10845835D+01 - CI/CC converged in 13 iterations to DelEn=-2.58D-08 Conv= 1.00D-07 ErrA1= 4.77D-06 Conv= 1.00D-05 - Largest amplitude= 2.91D-02 - Time for triples= 66.28 seconds. - T4(CCSD)= -0.11574489D-01 - T5(CCSD)= 0.51493217D-03 - CCSD(T)= -0.11807133583D+03 - - S**2, projected HF & approx projected MPn energies after annihilation of - unwanted spin states (see manual for definitions): - - spins (S**2,0) (S**2,1) PUHF PMP2 PMP3 PMP4 - annihilated - s+1 0.74990 0.75004 -117.639889 -118.016421 -118.052633 - s+1,s+2 0.75000 0.75000 -117.639872 -118.016405 -118.052618 - s+1 to s+3 0.75000 0.75000 -117.639872 -118.016405 -118.052618 - s+1 to s+4 0.75000 0.75000 -117.639872 -118.016405 -118.052618 - s+1 to s+5 0.75000 0.75000 -117.639872 - s+1 to s+6 0.75000 0.75000 -117.639872 - - Discarding MO integrals. - Leave Link 913 at Sat Jun 26 10:40:18 2021, MaxMem= 3355443200 cpu: 180.8 - (Enter /Local/ce_dana/g09/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -11.23168 -11.21887 -11.21884 -1.06393 -0.93587 - Alpha occ. eigenvalues -- -0.79121 -0.61799 -0.60013 -0.56554 -0.53556 - Alpha occ. eigenvalues -- -0.49842 -0.49343 -0.32313 - Alpha virt. eigenvalues -- 0.08901 0.09389 0.10136 0.11898 0.13356 - Alpha virt. eigenvalues -- 0.14226 0.14754 0.16863 0.16956 0.18616 - Alpha virt. eigenvalues -- 0.21444 0.22165 0.32480 0.34103 0.37758 - Alpha virt. eigenvalues -- 0.40459 0.41034 0.44858 0.46973 0.47566 - Alpha virt. eigenvalues -- 0.48362 0.80961 0.82488 0.87965 0.89552 - Alpha virt. eigenvalues -- 0.90212 0.94060 0.96438 0.99245 1.02751 - Alpha virt. eigenvalues -- 1.12071 1.12636 1.14247 1.19884 1.20046 - Alpha virt. eigenvalues -- 1.27982 1.36381 1.36724 1.37745 1.41906 - Alpha virt. eigenvalues -- 1.45752 1.59904 1.71737 1.89274 2.04129 - Alpha virt. eigenvalues -- 2.06992 2.08144 2.16330 2.20891 2.32946 - Alpha virt. eigenvalues -- 2.36304 2.50886 2.53158 2.55299 2.75113 - Alpha virt. eigenvalues -- 3.58012 3.71848 3.79955 - Beta occ. eigenvalues -- -11.22229 -11.22229 -11.20714 -1.02483 -0.93580 - Beta occ. eigenvalues -- -0.74237 -0.61137 -0.55923 -0.55573 -0.52436 - Beta occ. eigenvalues -- -0.49445 -0.48564 - Beta virt. eigenvalues -- 0.09020 0.09429 0.10353 0.10840 0.12215 - Beta virt. eigenvalues -- 0.13407 0.14236 0.14790 0.17074 0.18651 - Beta virt. eigenvalues -- 0.22126 0.22216 0.23766 0.33058 0.35136 - Beta virt. eigenvalues -- 0.39557 0.40373 0.43049 0.46245 0.47410 - Beta virt. eigenvalues -- 0.48756 0.49236 0.81009 0.82864 0.90652 - Beta virt. eigenvalues -- 0.90709 0.90904 0.97570 1.00342 1.02802 - Beta virt. eigenvalues -- 1.03625 1.13775 1.14262 1.15851 1.20039 - Beta virt. eigenvalues -- 1.21353 1.28281 1.37145 1.38116 1.41029 - Beta virt. eigenvalues -- 1.44456 1.47899 1.60329 1.71592 1.89417 - Beta virt. eigenvalues -- 2.07900 2.10371 2.12008 2.17076 2.21839 - Beta virt. eigenvalues -- 2.33722 2.36228 2.52869 2.54553 2.56068 - Beta virt. eigenvalues -- 2.75857 3.59736 3.71687 3.80907 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 C 5.385506 0.199185 -0.089508 0.417258 0.417255 0.390432 - 2 C 0.199185 5.571071 0.199185 -0.054239 -0.054233 -0.046166 - 3 C -0.089508 0.199185 5.385506 -0.011573 -0.011576 0.021371 - 4 H 0.417258 -0.054239 -0.011573 0.502377 -0.036156 -0.023093 - 5 H 0.417255 -0.054233 -0.011576 -0.036156 0.502378 -0.023094 - 6 H 0.390432 -0.046166 0.021371 -0.023093 -0.023094 0.478936 - 7 H -0.025668 0.382051 -0.025668 0.001896 0.001896 -0.003423 - 8 H -0.011574 -0.054239 0.417259 0.002028 -0.000177 -0.000069 - 9 H 0.021371 -0.046166 0.390432 -0.000069 -0.000069 -0.000064 - 10 H -0.011576 -0.054233 0.417255 -0.000177 0.002028 -0.000069 - 7 8 9 10 - 1 C -0.025668 -0.011574 0.021371 -0.011576 - 2 C 0.382051 -0.054239 -0.046166 -0.054233 - 3 C -0.025668 0.417259 0.390432 0.417255 - 4 H 0.001896 0.002028 -0.000069 -0.000177 - 5 H 0.001896 -0.000177 -0.000069 0.002028 - 6 H -0.003423 -0.000069 -0.000064 -0.000069 - 7 H 0.458440 0.001896 -0.003423 0.001896 - 8 H 0.001896 0.502377 -0.023093 -0.036156 - 9 H -0.003423 -0.023093 0.478936 -0.023094 - 10 H 0.001896 -0.036156 -0.023094 0.502378 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 C -0.148828 -0.114185 0.014505 0.018895 0.018893 0.006593 - 2 C -0.114185 1.646531 -0.114185 -0.031170 -0.031168 -0.005562 - 3 C 0.014505 -0.114185 -0.148828 0.005594 0.005593 0.001179 - 4 H 0.018895 -0.031170 0.005594 0.073223 -0.013714 -0.000946 - 5 H 0.018893 -0.031168 0.005593 -0.013714 0.073228 -0.000946 - 6 H 0.006593 -0.005562 0.001179 -0.000946 -0.000946 0.006708 - 7 H -0.013287 0.009501 -0.013287 -0.000073 -0.000073 0.000762 - 8 H 0.005593 -0.031170 0.018895 0.002261 -0.000872 -0.000003 - 9 H 0.001179 -0.005562 0.006593 -0.000003 -0.000003 -0.000002 - 10 H 0.005593 -0.031168 0.018893 -0.000872 0.002261 -0.000003 - 7 8 9 10 - 1 C -0.013287 0.005593 0.001179 0.005593 - 2 C 0.009501 -0.031170 -0.005562 -0.031168 - 3 C -0.013287 0.018895 0.006593 0.018893 - 4 H -0.000073 0.002261 -0.000003 -0.000872 - 5 H -0.000073 -0.000872 -0.000003 0.002261 - 6 H 0.000762 -0.000003 -0.000002 -0.000003 - 7 H -0.094276 -0.000073 0.000762 -0.000073 - 8 H -0.000073 0.073224 -0.000946 -0.013714 - 9 H 0.000762 -0.000946 0.006708 -0.000946 - 10 H -0.000073 -0.013714 -0.000946 0.073228 - Mulliken charges and spin densities: - 1 2 - 1 C -0.692682 -0.205048 - 2 C -0.042218 1.291863 - 3 C -0.692682 -0.205048 - 4 H 0.201748 0.053195 - 5 H 0.201748 0.053199 - 6 H 0.205240 0.007782 - 7 H 0.210108 -0.110118 - 8 H 0.201748 0.053196 - 9 H 0.205240 0.007782 - 10 H 0.201748 0.053198 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 C -0.083945 -0.090872 - 2 C 0.167890 1.181744 - 3 C -0.083945 -0.090872 - Electronic spatial extent (au): = 220.7107 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= 0.0000 Y= 0.0004 Z= 0.0000 Tot= 0.0004 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -21.2282 YY= -20.8268 ZZ= -21.9446 - XY= -0.0000 XZ= 0.0000 YZ= 0.0000 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 0.1050 YY= 0.5064 ZZ= -0.6114 - XY= -0.0000 XZ= 0.0000 YZ= 0.0000 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 0.0000 YYY= 1.6143 ZZZ= 0.0001 XYY= -0.0000 - XXY= 1.5365 XXZ= -0.0000 XZZ= 0.0000 YZZ= -1.8336 - YYZ= -0.0000 XYZ= 0.0000 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -210.8286 YYYY= -60.8767 ZZZZ= -38.5424 XXXY= -0.0000 - XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0002 ZZZX= -0.0000 - ZZZY= 0.0000 XXYY= -44.7543 XXZZ= -42.4684 YYZZ= -16.7846 - XXYZ= -0.0001 YYXZ= 0.0000 ZZXY= -0.0000 - N-N= 7.537560328770D+01 E-N=-4.237669332839D+02 KE= 1.174233226524D+02 - Leave Link 601 at Sat Jun 26 10:40:18 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l9999.exe) - - Test job not archived. - 1\1\GINC-TECH-WN096\SP\UCCSD(T)-FC\6-31+(d')\C3H7(2)\ALONGD\26-Jun-202 - 1\0\\#P Geom=AllCheck Guess=TCheck SCRF=Check Test CCSD(T)/6-31+G(d')\ - \TS0\\0,2\C,0,1.2829249638,0.1113242295,0.2085254324\C,0,-0.065740717, - -0.3697371203,0.6210453844\C,0,-1.2501651765,0.5325302322,0.5615122126 - \H,0,1.2922671614,0.4530652971,-0.8380890225\H,0,1.6085121415,0.976660 - 6616,0.8064075101\H,0,2.0452143181,-0.6641424466,0.3088371659\H,0,-0.1 - 866944679,-1.3885016214,0.9687120792\H,0,-1.4287115539,0.9055049146,-0 - .4589225663\H,0,-2.1635180775,0.0356948612,0.8953344145\H,0,-1.1124945 - 997,1.4291189933,1.1855733907\\Version=ES64L-G09RevD.01\State=2-A\HF=- - 117.6362391\MP2=-118.0140747\MP3=-118.0512321\MP4D=-118.0614931\MP4DQ= - -118.0553521\PUHF=-117.6398886\PMP2-0=-118.0164208\PMP3-0=-118.0526326 - \MP4SDQ=-118.0584504\CCSD=-118.0602763\CCSD(T)=-118.0713358\S2=0.76469 - 3\S2-1=0.75413\S2A=0.75016\RMSD=5.988e-09\PG=C01 [X(C3H7)]\\@ - - - GOOD SENSE ABOUT TRIVIALITIES IS BETTER THAN NONSENSE - ABOUT THINGS THAT MATTER - - -- MAX BEERBOHM - Leave Link 9999 at Sat Jun 26 10:40:18 2021, MaxMem= 3355443200 cpu: 0.1 - Job cpu time: 0 days 0 hours 3 minutes 13.8 seconds. - File lengths (MBytes): RWF= 225 Int= 0 D2E= 0 Chk= 2 Scr= 1 - Normal termination of Gaussian 09 at Sat Jun 26 10:40:18 2021. - (Enter /Local/ce_dana/g09/l1.exe) - Link1: Proceeding to internal job step number 4. - ---------------------------------------------------------- - #P Geom=AllCheck Guess=TCheck SCRF=Check Test MP4SDQ/CBSB4 - ---------------------------------------------------------- - 1/5=1,6=100,7=10,8=5,11=1,29=7,38=1,40=1/1; - 2/12=2,40=1/2; - 3/5=13,11=9,14=-4,16=1,25=1,30=1,70=2,75=-5,116=-2/1,2,3; - 4/5=101/1; - 5/5=2,8=3,13=1,32=2,87=12/2,8; - 8/6=3,9=120000,10=1,87=12/1,4; - 9/5=4,87=12/13; - 6/7=2,8=2,9=2,10=2/1; - 99/5=1,9=1/99; - Leave Link 1 at Sat Jun 26 10:40:18 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l101.exe) - Structure from the checkpoint file: "check.chk" - --- - TS0 - --- - Charge = 0 Multiplicity = 2 - Redundant internal coordinates found in file. - C,0,1.2829249638,0.1113242295,0.2085254324 - C,0,-0.065740717,-0.3697371202,0.6210453844 - C,0,-1.2501651765,0.5325302322,0.5615122126 - H,0,1.2922671614,0.4530652971,-0.8380890225 - H,0,1.6085121415,0.9766606616,0.8064075101 - H,0,2.0452143181,-0.6641424466,0.3088371659 - H,0,-0.1866944679,-1.3885016214,0.9687120792 - H,0,-1.4287115539,0.9055049146,-0.4589225663 - H,0,-2.1635180775,0.0356948612,0.8953344145 - H,0,-1.1124945997,1.4291189933,1.1855733907 - Recover connectivity data from disk. - NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 12 12 12 1 1 1 1 1 1 1 - AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 0 1 1 1 1 1 1 1 - AtZEff= -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Sat Jun 26 10:40:19 2021, MaxMem= 3355443200 cpu: 0.6 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.282925 0.111324 0.208525 - 2 6 0 -0.065741 -0.369737 0.621045 - 3 6 0 -1.250165 0.532530 0.561512 - 4 1 0 1.292267 0.453065 -0.838089 - 5 1 0 1.608512 0.976661 0.806408 - 6 1 0 2.045214 -0.664142 0.308837 - 7 1 0 -0.186694 -1.388502 0.968712 - 8 1 0 -1.428712 0.905505 -0.458923 - 9 1 0 -2.163518 0.035695 0.895334 - 10 1 0 -1.112495 1.429119 1.185573 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.490131 0.000000 - 3 C 2.592018 1.490131 0.000000 - 4 H 1.101034 2.156447 2.903302 0.000000 - 5 H 1.101035 2.156448 2.903319 1.754575 0.000000 - 6 H 1.092015 2.154131 3.515024 1.769328 1.769328 - 7 H 2.233191 1.083228 2.233192 2.973756 2.973735 - 8 H 2.903305 2.156447 1.101034 2.784276 3.291026 - 9 H 3.515024 2.154131 1.092015 3.888625 3.888642 - 10 H 2.903315 2.156448 1.101034 3.291013 2.784307 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.437529 0.000000 - 8 H 3.888626 2.973754 0.000000 - 9 H 4.306644 2.437530 1.769328 0.000000 - 10 H 3.888642 2.973738 1.754575 1.769328 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 6.00D-12 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -1.296009 -0.198027 0.000000 - 2 6 0 0.000000 0.537399 -0.000004 - 3 6 0 1.296009 -0.198027 0.000000 - 4 1 0 -1.392136 -0.856379 -0.877273 - 5 1 0 -1.392155 -0.856339 0.877302 - 6 1 0 -2.153322 0.478369 -0.000024 - 7 1 0 -0.000000 1.620627 0.000009 - 8 1 0 1.392140 -0.856372 -0.877278 - 9 1 0 2.153322 0.478369 -0.000014 - 10 1 0 1.392151 -0.856347 0.877297 - --------------------------------------------------------------------- - Rotational constants (GHZ): 37.2766974 8.3432943 7.4402133 - Leave Link 202 at Sat Jun 26 10:40:19 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: CBSB4 (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 92 symmetry adapted cartesian basis functions of A symmetry. - There are 92 symmetry adapted basis functions of A symmetry. - 92 basis functions, 145 primitive gaussians, 92 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 75.3756032877 Hartrees. - IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 10:40:19 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 92 RedAO= T EigKep= 2.33D-04 NBF= 92 - NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 - Leave Link 302 at Sat Jun 26 10:40:19 2021, MaxMem= 3355443200 cpu: 0.9 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 10:40:19 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7647 S= 0.5073 - Leave Link 401 at Sat Jun 26 10:40:19 2021, MaxMem= 3355443200 cpu: 0.3 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=19204967. - IVT= 32954 IEndB= 32954 NGot= 3355443200 MDV= 3337104685 - LenX= 3337104685 LenY= 3337095780 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -117.636239109083 - DIIS: error= 1.41D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -117.636239109083 IErMin= 1 ErrMin= 1.41D-02 - ErrMax= 1.41D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-02 BMatP= 5.49D-02 - IDIUse=3 WtCom= 8.59D-01 WtEn= 1.41D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.412 Goal= None Shift= 0.000 - Gap= 0.576 Goal= None Shift= 0.000 - GapD= 0.412 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. - RMSDP=3.57D-03 MaxDP=5.07D-02 OVMax= 1.51D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -117.645731342747 Delta-E= -0.009492233664 Rises=F Damp=F - DIIS: error= 1.52D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -117.645731342747 IErMin= 2 ErrMin= 1.52D-03 - ErrMax= 1.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-04 BMatP= 5.49D-02 - IDIUse=3 WtCom= 9.85D-01 WtEn= 1.52D-02 - Coeff-Com: -0.127D+00 0.113D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.125D+00 0.113D+01 - Gap= 0.411 Goal= None Shift= 0.000 - Gap= 0.573 Goal= None Shift= 0.000 - RMSDP=3.80D-04 MaxDP=5.91D-03 DE=-9.49D-03 OVMax= 2.63D-03 - - Cycle 3 Pass 1 IDiag 1: - E= -117.645884339217 Delta-E= -0.000152996470 Rises=F Damp=F - DIIS: error= 1.38D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -117.645884339217 IErMin= 3 ErrMin= 1.38D-04 - ErrMax= 1.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-06 BMatP= 7.60D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03 - Coeff-Com: 0.209D-01-0.201D+00 0.118D+01 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.209D-01-0.201D+00 0.118D+01 - Gap= 0.410 Goal= None Shift= 0.000 - Gap= 0.573 Goal= None Shift= 0.000 - RMSDP=4.29D-05 MaxDP=6.01D-04 DE=-1.53D-04 OVMax= 5.48D-04 - - Cycle 4 Pass 1 IDiag 1: - E= -117.645885660598 Delta-E= -0.000001321382 Rises=F Damp=F - DIIS: error= 3.74D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -117.645885660598 IErMin= 4 ErrMin= 3.74D-05 - ErrMax= 3.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-07 BMatP= 2.82D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.283D-02-0.269D-01 0.677D-01 0.956D+00 - Coeff: 0.283D-02-0.269D-01 0.677D-01 0.956D+00 - Gap= 0.410 Goal= None Shift= 0.000 - Gap= 0.573 Goal= None Shift= 0.000 - RMSDP=7.34D-06 MaxDP=1.46D-04 DE=-1.32D-06 OVMax= 1.11D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -117.645885744414 Delta-E= -0.000000083816 Rises=F Damp=F - DIIS: error= 1.10D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -117.645885744414 IErMin= 5 ErrMin= 1.10D-05 - ErrMax= 1.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-08 BMatP= 1.93D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.281D-02 0.272D-01-0.162D+00-0.377D-01 0.118D+01 - Coeff: -0.281D-02 0.272D-01-0.162D+00-0.377D-01 0.118D+01 - Gap= 0.410 Goal= None Shift= 0.000 - Gap= 0.573 Goal= None Shift= 0.000 - RMSDP=4.02D-06 MaxDP=9.79D-05 DE=-8.38D-08 OVMax= 7.55D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -117.645885765274 Delta-E= -0.000000020860 Rises=F Damp=F - DIIS: error= 4.59D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -117.645885765274 IErMin= 6 ErrMin= 4.59D-06 - ErrMax= 4.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-09 BMatP= 3.09D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.125D-02-0.121D-01 0.777D-01-0.458D-01-0.606D+00 0.158D+01 - Coeff: 0.125D-02-0.121D-01 0.777D-01-0.458D-01-0.606D+00 0.158D+01 - Gap= 0.410 Goal= None Shift= 0.000 - Gap= 0.573 Goal= None Shift= 0.000 - RMSDP=1.18D-06 MaxDP=2.63D-05 DE=-2.09D-08 OVMax= 2.82D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -117.645885768883 Delta-E= -0.000000003608 Rises=F Damp=F - DIIS: error= 1.66D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -117.645885768883 IErMin= 7 ErrMin= 1.66D-06 - ErrMax= 1.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-10 BMatP= 3.81D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.643D-04 0.630D-03-0.592D-02 0.243D-01 0.638D-01-0.672D+00 - Coeff-Com: 0.159D+01 - Coeff: -0.643D-04 0.630D-03-0.592D-02 0.243D-01 0.638D-01-0.672D+00 - Coeff: 0.159D+01 - Gap= 0.410 Goal= None Shift= 0.000 - Gap= 0.573 Goal= None Shift= 0.000 - RMSDP=4.71D-07 MaxDP=1.05D-05 DE=-3.61D-09 OVMax= 1.39D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -117.645885769478 Delta-E= -0.000000000595 Rises=F Damp=F - DIIS: error= 4.19D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -117.645885769478 IErMin= 8 ErrMin= 4.19D-07 - ErrMax= 4.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-11 BMatP= 5.70D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.108D-03 0.104D-02-0.643D-02-0.992D-03 0.471D-01 0.125D-02 - Coeff-Com: -0.393D+00 0.135D+01 - Coeff: -0.108D-03 0.104D-02-0.643D-02-0.992D-03 0.471D-01 0.125D-02 - Coeff: -0.393D+00 0.135D+01 - Gap= 0.410 Goal= None Shift= 0.000 - Gap= 0.573 Goal= None Shift= 0.000 - RMSDP=1.45D-07 MaxDP=2.93D-06 DE=-5.95D-10 OVMax= 3.71D-06 - - Cycle 9 Pass 1 IDiag 1: - E= -117.645885769516 Delta-E= -0.000000000038 Rises=F Damp=F - DIIS: error= 1.25D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -117.645885769516 IErMin= 9 ErrMin= 1.25D-07 - ErrMax= 1.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-12 BMatP= 4.14D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.355D-04-0.345D-03 0.231D-02-0.178D-02-0.188D-01 0.571D-01 - Coeff-Com: -0.303D-01-0.347D+00 0.134D+01 - Coeff: 0.355D-04-0.345D-03 0.231D-02-0.178D-02-0.188D-01 0.571D-01 - Coeff: -0.303D-01-0.347D+00 0.134D+01 - Gap= 0.410 Goal= None Shift= 0.000 - Gap= 0.573 Goal= None Shift= 0.000 - RMSDP=3.82D-08 MaxDP=7.07D-07 DE=-3.84D-11 OVMax= 1.03D-06 - - Cycle 10 Pass 1 IDiag 1: - E= -117.645885769519 Delta-E= -0.000000000003 Rises=F Damp=F - DIIS: error= 5.38D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -117.645885769519 IErMin=10 ErrMin= 5.38D-08 - ErrMax= 5.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-13 BMatP= 3.86D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.559D-05 0.550D-04-0.424D-03 0.977D-03 0.423D-02-0.296D-01 - Coeff-Com: 0.605D-01 0.278D-01-0.681D+00 0.162D+01 - Coeff: -0.559D-05 0.550D-04-0.424D-03 0.977D-03 0.423D-02-0.296D-01 - Coeff: 0.605D-01 0.278D-01-0.681D+00 0.162D+01 - Gap= 0.410 Goal= None Shift= 0.000 - Gap= 0.573 Goal= None Shift= 0.000 - RMSDP=1.79D-08 MaxDP=2.24D-07 DE=-3.30D-12 OVMax= 3.60D-07 - - Cycle 11 Pass 1 IDiag 1: - E= -117.645885769520 Delta-E= -0.000000000001 Rises=F Damp=F - DIIS: error= 2.46D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -117.645885769520 IErMin=11 ErrMin= 2.46D-08 - ErrMax= 2.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-13 BMatP= 6.68D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.260D-05 0.250D-04-0.144D-03-0.196D-03 0.561D-03 0.681D-02 - Coeff-Com: -0.288D-01 0.463D-01 0.154D+00-0.890D+00 0.171D+01 - Coeff: -0.260D-05 0.250D-04-0.144D-03-0.196D-03 0.561D-03 0.681D-02 - Coeff: -0.288D-01 0.463D-01 0.154D+00-0.890D+00 0.171D+01 - Gap= 0.410 Goal= None Shift= 0.000 - Gap= 0.573 Goal= None Shift= 0.000 - RMSDP=6.51D-09 MaxDP=9.43D-08 DE=-8.81D-13 OVMax= 1.53D-07 - - SCF Done: E(UHF) = -117.645885770 A.U. after 11 cycles - NFock= 11 Conv=0.65D-08 -V/T= 2.0018 - = 0.0000 = 0.0000 = 0.5000 = 0.7646 S= 0.5073 - = 0.00000000000 - KE= 1.174312592969D+02 PE=-4.238080609383D+02 EE= 1.133553125842D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7646, after 0.7502 - Leave Link 502 at Sat Jun 26 10:40:20 2021, MaxMem= 3355443200 cpu: 3.5 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 10:40:20 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l801.exe) - Windowed orbitals will be sorted by symmetry type. - ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 - ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - Largest valence mixing into a core orbital is 1.80D-04 - Largest core mixing into a valence orbital is 3.20D-05 - Largest valence mixing into a core orbital is 2.12D-04 - Largest core mixing into a valence orbital is 3.93D-05 - Range of M.O.s used for correlation: 4 92 - NBasis= 92 NAE= 13 NBE= 12 NFC= 3 NFV= 0 - NROrb= 89 NOA= 10 NOB= 9 NVA= 79 NVB= 80 - - **** Warning!!: The largest alpha MO coefficient is 0.35164453D+02 - - - **** Warning!!: The largest beta MO coefficient is 0.34407442D+02 - - Leave Link 801 at Sat Jun 26 10:40:20 2021, MaxMem= 3355443200 cpu: 0.9 - (Enter /Local/ce_dana/g09/l804.exe) - Open-shell transformation, MDV= 3355443200 ITran=3 ISComp=1. - Semi-Direct transformation. - ModeAB= 2 MOrb= 10 LenV= 3354982100 - LASXX= 799330 LTotXX= 799330 LenRXX= 799330 - LTotAB= 824625 MaxLAS= 3807420 LenRXY= 3807420 - NonZer= 3913330 LenScr= 6603264 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 11210014 - MaxDsk= -1 SrtSym= F ITran= 3 - DoSDTr: NPSUse= 10 - JobTyp=1 Pass 1: I= 1 to 10. - (rs|ai) integrals will be sorted in core. - Complete sort for first half transformation. - First half transformation complete. - Begin second half transformation for I= 10. - Begin second half transformation for I= 10. - Complete sort for second half transformation. - Second half transformation complete. - ModeAB= 2 MOrb= 9 LenV= 3354982100 - LASXX= 658746 LTotXX= 658746 LenRXX= 3426678 - LTotAB= 142200 MaxLAS= 3426678 LenRXY= 142200 - NonZer= 3521997 LenScr= 6037504 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 9606382 - MaxDsk= -1 SrtSym= F ITran= 3 - DoSDTr: NPSUse= 10 - JobTyp=2 Pass 1: I= 1 to 9. - (rs|ai) integrals will be sorted in core. - Complete sort for first half transformation. - First half transformation complete. - Complete sort for second half transformation. - Second half transformation complete. - SymMOI: orbitals are not symmetric. - Spin components of T(2) and E(2): - alpha-alpha T2 = 0.1810827966D-01 E2= -0.5184582456D-01 - alpha-beta T2 = 0.1083126588D+00 E2= -0.3299813129D+00 - beta-beta T2 = 0.1455179113D-01 E2= -0.4142478924D-01 - ANorm= 0.1068163250D+01 - E2 = -0.4232519267D+00 EUMP2 = -0.11806913769621D+03 - (S**2,0)= 0.76458D+00 (S**2,1)= 0.75407D+00 - E(PUHF)= -0.11764950986D+03 E(PMP2)= -0.11807146450D+03 - Leave Link 804 at Sat Jun 26 10:40:23 2021, MaxMem= 3355443200 cpu: 20.4 - (Enter /Local/ce_dana/g09/l913.exe) - CIDS: MDV= 3355443200. - Frozen-core window: NFC= 3 NFV= 0. - IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 - Using original routines for 1st iteration, S=T. - Using DD4UQ or CC4UQ for 2nd and later iterations. - Keep R2 and R3 ints in memory in canonical form, NReq=19126960. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - UMP4 with singles,doubles and quadruples - ======================================== - DD1Dir will call FoFMem 1 times, MxPair= 262 - NAB= 90 NAA= 45 NBB= 36. - E(PMP3)= -0.11811235316D+03 - MP4(R+Q)= 0.79353627D-02 - E3= -0.41839711D-01 EUMP3= -0.11811097741D+03 - E4(DQ)= -0.30052099D-02 UMP4(DQ)= -0.11811398262D+03 - E4(SDQ)= -0.54278650D-02 UMP4(SDQ)= -0.11811640527D+03 - VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: - E(VAR1)= -0.11805351307D+03 E(CISD,4)= -0.11806467366D+03 - Largest amplitude= 1.76D-02 - - S**2, projected HF & approx projected MPn energies after annihilation of - unwanted spin states (see manual for definitions): - - spins (S**2,0) (S**2,1) PUHF PMP2 PMP3 PMP4 - annihilated - s+1 0.74991 0.75004 -117.649510 -118.071465 -118.112353 - s+1,s+2 0.75000 0.75000 -117.649494 -118.071449 -118.112339 - s+1 to s+3 0.75000 0.75000 -117.649494 -118.071449 -118.112339 - s+1 to s+4 0.75000 0.75000 -117.649494 -118.071449 -118.112339 - s+1 to s+5 0.75000 0.75000 -117.649494 - s+1 to s+6 0.75000 0.75000 -117.649494 - - Discarding MO integrals. - Leave Link 913 at Sat Jun 26 10:40:28 2021, MaxMem= 3355443200 cpu: 9.5 - (Enter /Local/ce_dana/g09/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -11.23135 -11.21932 -11.21928 -1.06359 -0.93593 - Alpha occ. eigenvalues -- -0.79095 -0.61698 -0.59911 -0.56453 -0.53431 - Alpha occ. eigenvalues -- -0.49737 -0.49217 -0.32250 - Alpha virt. eigenvalues -- 0.08794 0.09325 0.10085 0.11853 0.13322 - Alpha virt. eigenvalues -- 0.14171 0.14734 0.16694 0.16948 0.18563 - Alpha virt. eigenvalues -- 0.21403 0.21948 0.32484 0.34022 0.37423 - Alpha virt. eigenvalues -- 0.40302 0.40922 0.44700 0.46832 0.47346 - Alpha virt. eigenvalues -- 0.48248 0.80579 0.81388 0.87078 0.87906 - Alpha virt. eigenvalues -- 0.88670 0.91432 0.92162 0.97091 0.98329 - Alpha virt. eigenvalues -- 1.05945 1.06739 1.08010 1.11523 1.15363 - Alpha virt. eigenvalues -- 1.18165 1.20483 1.22349 1.27163 1.29828 - Alpha virt. eigenvalues -- 1.42571 1.43488 1.56068 1.66064 1.69238 - Alpha virt. eigenvalues -- 1.69348 1.73055 1.73064 1.91622 1.95839 - Alpha virt. eigenvalues -- 2.03558 2.03772 2.05373 2.07184 2.10559 - Alpha virt. eigenvalues -- 2.13692 2.16443 2.17710 2.23120 2.25417 - Alpha virt. eigenvalues -- 2.38483 2.41496 2.43423 2.47840 2.48137 - Alpha virt. eigenvalues -- 2.58495 2.68328 2.76617 2.83439 2.87001 - Alpha virt. eigenvalues -- 2.93514 2.97618 2.98608 3.03358 3.05986 - Alpha virt. eigenvalues -- 3.31649 3.63506 3.88423 3.97586 - Beta occ. eigenvalues -- -11.22267 -11.22267 -11.20692 -1.02469 -0.93592 - Beta occ. eigenvalues -- -0.74159 -0.61028 -0.55847 -0.55472 -0.52328 - Beta occ. eigenvalues -- -0.49360 -0.48398 - Beta virt. eigenvalues -- 0.08915 0.09367 0.10303 0.10796 0.12160 - Beta virt. eigenvalues -- 0.13375 0.14182 0.14770 0.16896 0.18599 - Beta virt. eigenvalues -- 0.22004 0.22080 0.23763 0.33063 0.35046 - Beta virt. eigenvalues -- 0.39116 0.40222 0.42809 0.46132 0.47257 - Beta virt. eigenvalues -- 0.48559 0.49101 0.80632 0.81732 0.88594 - Beta virt. eigenvalues -- 0.88895 0.88990 0.93739 0.97279 0.99231 - Beta virt. eigenvalues -- 1.01438 1.07877 1.08274 1.09200 1.11583 - Beta virt. eigenvalues -- 1.17313 1.18558 1.23160 1.24003 1.27951 - Beta virt. eigenvalues -- 1.30317 1.42532 1.45457 1.56372 1.68566 - Beta virt. eigenvalues -- 1.69724 1.72981 1.73506 1.73524 1.92177 - Beta virt. eigenvalues -- 1.96519 2.04340 2.05589 2.06160 2.08590 - Beta virt. eigenvalues -- 2.11736 2.15197 2.17881 2.18199 2.25155 - Beta virt. eigenvalues -- 2.25511 2.39517 2.42361 2.43551 2.47894 - Beta virt. eigenvalues -- 2.48435 2.59706 2.69450 2.77527 2.84038 - Beta virt. eigenvalues -- 2.87196 2.93728 2.98078 2.98919 3.03441 - Beta virt. eigenvalues -- 3.06450 3.32348 3.64923 3.88232 3.98559 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 C 4.765069 0.310681 -0.015800 0.418544 0.418540 0.389422 - 2 C 0.310681 5.349179 0.310681 -0.048559 -0.048553 -0.017959 - 3 C -0.015800 0.310681 4.765069 0.001268 0.001266 0.013606 - 4 H 0.418544 -0.048559 0.001268 0.585480 -0.033340 -0.022186 - 5 H 0.418540 -0.048553 0.001266 -0.033340 0.585481 -0.022187 - 6 H 0.389422 -0.017959 0.013606 -0.022186 -0.022187 0.562233 - 7 H -0.015146 0.387991 -0.015146 0.001961 0.001960 -0.005165 - 8 H 0.001268 -0.048559 0.418544 0.001812 -0.000294 -0.000051 - 9 H 0.013606 -0.017959 0.389422 -0.000051 -0.000051 -0.000070 - 10 H 0.001266 -0.048553 0.418540 -0.000294 0.001812 -0.000051 - 7 8 9 10 - 1 C -0.015146 0.001268 0.013606 0.001266 - 2 C 0.387991 -0.048559 -0.017959 -0.048553 - 3 C -0.015146 0.418544 0.389422 0.418540 - 4 H 0.001961 0.001812 -0.000051 -0.000294 - 5 H 0.001960 -0.000294 -0.000051 0.001812 - 6 H -0.005165 -0.000051 -0.000070 -0.000051 - 7 H 0.527770 0.001961 -0.005165 0.001960 - 8 H 0.001961 0.585480 -0.022186 -0.033340 - 9 H -0.005165 -0.022186 0.562233 -0.022187 - 10 H 0.001960 -0.033340 -0.022187 0.585481 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 C -0.130059 -0.088688 -0.009375 0.014584 0.014582 0.005215 - 2 C -0.088688 1.559876 -0.088688 -0.032057 -0.032055 -0.006186 - 3 C -0.009375 -0.088688 -0.130059 0.006725 0.006724 0.001674 - 4 H 0.014584 -0.032057 0.006725 0.074567 -0.013844 -0.000643 - 5 H 0.014582 -0.032055 0.006724 -0.013844 0.074572 -0.000644 - 6 H 0.005215 -0.006186 0.001674 -0.000643 -0.000644 0.006989 - 7 H -0.018045 0.034996 -0.018045 -0.000087 -0.000087 0.000850 - 8 H 0.006725 -0.032058 0.014584 0.002316 -0.000916 -0.000003 - 9 H 0.001674 -0.006186 0.005215 -0.000003 -0.000003 -0.000002 - 10 H 0.006724 -0.032055 0.014582 -0.000916 0.002316 -0.000003 - 7 8 9 10 - 1 C -0.018045 0.006725 0.001674 0.006724 - 2 C 0.034996 -0.032058 -0.006186 -0.032055 - 3 C -0.018045 0.014584 0.005215 0.014582 - 4 H -0.000087 0.002316 -0.000003 -0.000916 - 5 H -0.000087 -0.000916 -0.000003 0.002316 - 6 H 0.000850 -0.000003 -0.000002 -0.000003 - 7 H -0.100887 -0.000087 0.000850 -0.000087 - 8 H -0.000087 0.074567 -0.000643 -0.013844 - 9 H 0.000850 -0.000643 0.006989 -0.000644 - 10 H -0.000087 -0.013844 -0.000644 0.074571 - Mulliken charges and spin densities: - 1 2 - 1 C -0.287452 -0.196664 - 2 C -0.128390 1.276898 - 3 C -0.287452 -0.196664 - 4 H 0.095365 0.050640 - 5 H 0.095365 0.050644 - 6 H 0.102407 0.007246 - 7 H 0.117018 -0.100630 - 8 H 0.095365 0.050641 - 9 H 0.102407 0.007246 - 10 H 0.095365 0.050643 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 C 0.005686 -0.088134 - 2 C -0.011372 1.176268 - 3 C 0.005686 -0.088134 - Electronic spatial extent (au): = 220.6283 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= 0.0000 Y= -0.0216 Z= 0.0000 Tot= 0.0216 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -21.1362 YY= -20.8437 ZZ= -21.9087 - XY= -0.0000 XZ= 0.0000 YZ= 0.0000 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 0.1600 YY= 0.4525 ZZ= -0.6125 - XY= -0.0000 XZ= 0.0000 YZ= 0.0000 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 0.0000 YYY= 1.5461 ZZZ= 0.0001 XYY= -0.0000 - XXY= 1.4526 XXZ= -0.0000 XZZ= 0.0000 YZZ= -1.7885 - YYZ= -0.0000 XYZ= 0.0000 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -210.3402 YYYY= -61.1600 ZZZZ= -38.6305 XXXY= -0.0000 - XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0002 ZZZX= -0.0000 - ZZZY= 0.0000 XXYY= -44.8118 XXZZ= -42.4572 YYZZ= -16.8699 - XXYZ= -0.0001 YYXZ= 0.0000 ZZXY= -0.0000 - N-N= 7.537560328770D+01 E-N=-4.238080610324D+02 KE= 1.174312592969D+02 - Leave Link 601 at Sat Jun 26 10:40:28 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l9999.exe) - - Test job not archived. - 1\1\GINC-TECH-WN096\SP\UMP4SDQ-FC\CBSB4\C3H7(2)\ALONGD\26-Jun-2021\0\\ - #P Geom=AllCheck Guess=TCheck SCRF=Check Test MP4SDQ/CBSB4\\TS0\\0,2\C - ,0,1.2829249638,0.1113242295,0.2085254324\C,0,-0.065740717,-0.36973712 - 02,0.6210453844\C,0,-1.2501651765,0.5325302322,0.5615122126\H,0,1.2922 - 671614,0.4530652971,-0.8380890225\H,0,1.6085121415,0.9766606616,0.8064 - 075101\H,0,2.0452143181,-0.6641424466,0.3088371659\H,0,-0.1866944679,- - 1.3885016214,0.9687120792\H,0,-1.4287115539,0.9055049146,-0.4589225663 - \H,0,-2.1635180775,0.0356948612,0.8953344145\H,0,-1.1124945997,1.42911 - 89933,1.1855733907\\Version=ES64L-G09RevD.01\State=2-A\HF=-117.6458858 - \MP2=-118.0691377\MP3=-118.1109774\MP4D=-118.121918\MP4DQ=-118.1139826 - \MP4SDQ=-118.1164053\PUHF=-117.6495099\PMP2-0=-118.0714645\PMP3-0=-118 - .1123532\S2=0.764575\S2-1=0.754073\S2A=0.750158\RMSD=6.510e-09\PG=C01 - [X(C3H7)]\\@ - - - Some scientists claim that hydrogen, because it is so - plentiful, is the basic building block of the universe. - I dispute that. I say that stupidity is far more - abundant than hydrogen, and THAT is the basic building - block of the universe. - --Frank Zappa - Leave Link 9999 at Sat Jun 26 10:40:28 2021, MaxMem= 3355443200 cpu: 0.1 - Job cpu time: 0 days 0 hours 0 minutes 36.9 seconds. - File lengths (MBytes): RWF= 225 Int= 0 D2E= 0 Chk= 2 Scr= 1 - Normal termination of Gaussian 09 at Sat Jun 26 10:40:28 2021. - (Enter /Local/ce_dana/g09/l1.exe) - Link1: Proceeding to internal job step number 5. - ---------------------------------------------------------------------- - #P Geom=AllCheck Guess=TCheck SCRF=Check Test MP2/CBSB3 CBSExtrap=(NMi - n=10,MinPop) - ---------------------------------------------------------------------- - 1/5=1,6=100,7=10,8=5,11=1,29=7,38=1,40=1/1; - 2/12=2,40=1/2; - 3/5=12,11=9,14=-4,16=1,25=1,30=1,70=2,75=-5,116=-2/1,2,3; - 4/5=101/1; - 5/5=2,8=3,13=1,32=2,87=12/2,8; - 8/10=1,87=12/1; - 9/16=-3,75=2,81=10,83=4,87=12/6,4; - 6/7=2,8=2,9=2,10=2/1; - 99/5=1,9=1/99; - Leave Link 1 at Sat Jun 26 10:40:28 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l101.exe) - Structure from the checkpoint file: "check.chk" - --- - TS0 - --- - Charge = 0 Multiplicity = 2 - Redundant internal coordinates found in file. - C,0,1.2829249638,0.1113242295,0.2085254324 - C,0,-0.065740717,-0.3697371202,0.6210453844 - C,0,-1.2501651765,0.5325302322,0.5615122126 - H,0,1.2922671614,0.4530652971,-0.8380890225 - H,0,1.6085121415,0.9766606616,0.8064075101 - H,0,2.0452143181,-0.6641424466,0.3088371659 - H,0,-0.1866944679,-1.3885016214,0.9687120792 - H,0,-1.4287115539,0.9055049146,-0.4589225663 - H,0,-2.1635180775,0.0356948612,0.8953344145 - H,0,-1.1124945997,1.4291189933,1.1855733907 - Recover connectivity data from disk. - NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 12 12 12 1 1 1 1 1 1 1 - AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 0 0 1 1 1 1 1 1 1 - AtZEff= -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Sat Jun 26 10:40:29 2021, MaxMem= 3355443200 cpu: 0.6 - (Enter /Local/ce_dana/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 1.282925 0.111324 0.208525 - 2 6 0 -0.065741 -0.369737 0.621045 - 3 6 0 -1.250165 0.532530 0.561512 - 4 1 0 1.292267 0.453065 -0.838089 - 5 1 0 1.608512 0.976661 0.806408 - 6 1 0 2.045214 -0.664142 0.308837 - 7 1 0 -0.186694 -1.388502 0.968712 - 8 1 0 -1.428712 0.905505 -0.458923 - 9 1 0 -2.163518 0.035695 0.895334 - 10 1 0 -1.112495 1.429119 1.185573 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.490131 0.000000 - 3 C 2.592018 1.490131 0.000000 - 4 H 1.101034 2.156447 2.903302 0.000000 - 5 H 1.101035 2.156448 2.903319 1.754575 0.000000 - 6 H 1.092015 2.154131 3.515024 1.769328 1.769328 - 7 H 2.233191 1.083228 2.233192 2.973756 2.973735 - 8 H 2.903305 2.156447 1.101034 2.784276 3.291026 - 9 H 3.515024 2.154131 1.092015 3.888625 3.888642 - 10 H 2.903315 2.156448 1.101034 3.291013 2.784307 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 2.437529 0.000000 - 8 H 3.888626 2.973754 0.000000 - 9 H 4.306644 2.437530 1.769328 0.000000 - 10 H 3.888642 2.973738 1.754575 1.769328 0.000000 - Stoichiometry C3H7(2) - Framework group C1[X(C3H7)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.08D-12 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -1.296009 -0.198027 0.000000 - 2 6 0 0.000000 0.537399 -0.000004 - 3 6 0 1.296009 -0.198027 0.000000 - 4 1 0 -1.392136 -0.856379 -0.877273 - 5 1 0 -1.392155 -0.856339 0.877302 - 6 1 0 -2.153322 0.478369 -0.000024 - 7 1 0 -0.000000 1.620627 0.000009 - 8 1 0 1.392140 -0.856372 -0.877278 - 9 1 0 2.153322 0.478369 -0.000014 - 10 1 0 1.392151 -0.856347 0.877297 - --------------------------------------------------------------------- - Rotational constants (GHZ): 37.2766974 8.3432943 7.4402133 - Leave Link 202 at Sat Jun 26 10:40:29 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l301.exe) - Standard basis: CBSB3 (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 187 symmetry adapted cartesian basis functions of A symmetry. - There are 172 symmetry adapted basis functions of A symmetry. - 172 basis functions, 240 primitive gaussians, 187 cartesian basis functions - 13 alpha electrons 12 beta electrons - nuclear repulsion energy 75.3756032877 Hartrees. - IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Sat Jun 26 10:40:29 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 172 RedAO= T EigKep= 7.99D-05 NBF= 172 - NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 - Leave Link 302 at Sat Jun 26 10:40:29 2021, MaxMem= 3355443200 cpu: 1.5 - (Enter /Local/ce_dana/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Sat Jun 26 10:40:29 2021, MaxMem= 3355443200 cpu: 0.1 - (Enter /Local/ce_dana/g09/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7648 S= 0.5074 - Leave Link 401 at Sat Jun 26 10:40:29 2021, MaxMem= 3355443200 cpu: 0.4 - (Enter /Local/ce_dana/g09/l502.exe) - UHF open shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 and R2 ints in memory in canonical form, NReq=224806103. - IVT= 114099 IEndB= 114099 NGot= 3355443200 MDV= 3133959340 - LenX= 3133959340 LenY= 3133923930 - Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -117.670032754407 - DIIS: error= 1.19D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -117.670032754407 IErMin= 1 ErrMin= 1.19D-02 - ErrMax= 1.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.84D-02 BMatP= 6.84D-02 - IDIUse=3 WtCom= 8.81D-01 WtEn= 1.19D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.536 Goal= None Shift= 0.000 - Gap= 0.700 Goal= None Shift= 0.000 - GapD= 0.536 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. - RMSDP=2.23D-03 MaxDP=7.22D-02 OVMax= 1.28D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -117.675293977426 Delta-E= -0.005261223019 Rises=F Damp=F - DIIS: error= 7.87D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -117.675293977426 IErMin= 2 ErrMin= 7.87D-04 - ErrMax= 7.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-04 BMatP= 6.84D-02 - IDIUse=3 WtCom= 9.92D-01 WtEn= 7.87D-03 - Coeff-Com: -0.584D-01 0.106D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.579D-01 0.106D+01 - Gap= 0.366 Goal= None Shift= 0.000 - Gap= 0.527 Goal= None Shift= 0.000 - RMSDP=3.13D-04 MaxDP=9.53D-03 DE=-5.26D-03 OVMax= 2.97D-03 - - Cycle 3 Pass 1 IDiag 1: - E= -117.675368504854 Delta-E= -0.000074527428 Rises=F Damp=F - DIIS: error= 1.80D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -117.675368504854 IErMin= 3 ErrMin= 1.80D-04 - ErrMax= 1.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.65D-06 BMatP= 3.80D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.80D-03 - Coeff-Com: -0.288D-04-0.498D-01 0.105D+01 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.287D-04-0.497D-01 0.105D+01 - Gap= 0.367 Goal= None Shift= 0.000 - Gap= 0.528 Goal= None Shift= 0.000 - RMSDP=3.87D-05 MaxDP=9.66D-04 DE=-7.45D-05 OVMax= 7.04D-04 - - Cycle 4 Pass 1 IDiag 1: - E= -117.675371779625 Delta-E= -0.000003274772 Rises=F Damp=F - DIIS: error= 6.38D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -117.675371779625 IErMin= 4 ErrMin= 6.38D-05 - ErrMax= 6.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-06 BMatP= 9.65D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.294D-02-0.622D-01 0.206D+00 0.853D+00 - Coeff: 0.294D-02-0.622D-01 0.206D+00 0.853D+00 - Gap= 0.366 Goal= None Shift= 0.000 - Gap= 0.528 Goal= None Shift= 0.000 - RMSDP=7.75D-06 MaxDP=2.37D-04 DE=-3.27D-06 OVMax= 3.16D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -117.675372276622 Delta-E= -0.000000496996 Rises=F Damp=F - DIIS: error= 2.19D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -117.675372276622 IErMin= 5 ErrMin= 2.19D-05 - ErrMax= 2.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 1.39D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.820D-03 0.203D-01-0.131D+00-0.226D+00 0.134D+01 - Coeff: -0.820D-03 0.203D-01-0.131D+00-0.226D+00 0.134D+01 - Gap= 0.366 Goal= None Shift= 0.000 - Gap= 0.528 Goal= None Shift= 0.000 - RMSDP=3.52D-06 MaxDP=9.65D-05 DE=-4.97D-07 OVMax= 1.65D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -117.675372357995 Delta-E= -0.000000081373 Rises=F Damp=F - DIIS: error= 5.94D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -117.675372357995 IErMin= 6 ErrMin= 5.94D-06 - ErrMax= 5.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-08 BMatP= 1.09D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.194D-03-0.549D-02 0.499D-01 0.615D-01-0.697D+00 0.159D+01 - Coeff: 0.194D-03-0.549D-02 0.499D-01 0.615D-01-0.697D+00 0.159D+01 - Gap= 0.366 Goal= None Shift= 0.000 - Gap= 0.528 Goal= None Shift= 0.000 - RMSDP=1.06D-06 MaxDP=4.61D-05 DE=-8.14D-08 OVMax= 8.21D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -117.675372372566 Delta-E= -0.000000014571 Rises=F Damp=F - DIIS: error= 2.37D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -117.675372372566 IErMin= 7 ErrMin= 2.37D-06 - ErrMax= 2.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-09 BMatP= 1.53D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.127D-03-0.314D-02 0.189D-01 0.345D-01-0.177D+00-0.123D+00 - Coeff-Com: 0.125D+01 - Coeff: 0.127D-03-0.314D-02 0.189D-01 0.345D-01-0.177D+00-0.123D+00 - Coeff: 0.125D+01 - Gap= 0.366 Goal= None Shift= 0.000 - Gap= 0.528 Goal= None Shift= 0.000 - RMSDP=3.91D-07 MaxDP=1.88D-05 DE=-1.46D-08 OVMax= 2.43D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -117.675372374677 Delta-E= -0.000000002111 Rises=F Damp=F - DIIS: error= 1.11D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -117.675372374677 IErMin= 8 ErrMin= 1.11D-06 - ErrMax= 1.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-10 BMatP= 2.45D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.436D-04 0.120D-02-0.101D-01-0.148D-01 0.135D+00-0.237D+00 - Coeff-Com: -0.156D+00 0.128D+01 - Coeff: -0.436D-04 0.120D-02-0.101D-01-0.148D-01 0.135D+00-0.237D+00 - Coeff: -0.156D+00 0.128D+01 - Gap= 0.366 Goal= None Shift= 0.000 - Gap= 0.528 Goal= None Shift= 0.000 - RMSDP=1.61D-07 MaxDP=5.93D-06 DE=-2.11D-09 OVMax= 7.40D-06 - - Cycle 9 Pass 1 IDiag 1: - E= -117.675372374950 Delta-E= -0.000000000272 Rises=F Damp=F - DIIS: error= 4.68D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -117.675372374950 IErMin= 9 ErrMin= 4.68D-07 - ErrMax= 4.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-11 BMatP= 3.37D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.104D-04 0.237D-03-0.125D-02-0.259D-02 0.871D-02 0.362D-01 - Coeff-Com: -0.128D+00-0.164D+00 0.125D+01 - Coeff: -0.104D-04 0.237D-03-0.125D-02-0.259D-02 0.871D-02 0.362D-01 - Coeff: -0.128D+00-0.164D+00 0.125D+01 - Gap= 0.366 Goal= None Shift= 0.000 - Gap= 0.528 Goal= None Shift= 0.000 - RMSDP=4.61D-08 MaxDP=1.62D-06 DE=-2.72D-10 OVMax= 2.93D-06 - - Cycle 10 Pass 1 IDiag 1: - E= -117.675372374989 Delta-E= -0.000000000040 Rises=F Damp=F - DIIS: error= 2.09D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -117.675372374989 IErMin=10 ErrMin= 2.09D-07 - ErrMax= 2.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.30D-12 BMatP= 4.39D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.108D-04-0.276D-03 0.197D-02 0.333D-02-0.240D-01 0.229D-01 - Coeff-Com: 0.785D-01-0.163D+00-0.450D+00 0.153D+01 - Coeff: 0.108D-04-0.276D-03 0.197D-02 0.333D-02-0.240D-01 0.229D-01 - Coeff: 0.785D-01-0.163D+00-0.450D+00 0.153D+01 - Gap= 0.366 Goal= None Shift= 0.000 - Gap= 0.528 Goal= None Shift= 0.000 - RMSDP=2.77D-08 MaxDP=9.84D-07 DE=-3.96D-11 OVMax= 1.41D-06 - - Cycle 11 Pass 1 IDiag 1: - E= -117.675372374998 Delta-E= -0.000000000009 Rises=F Damp=F - DIIS: error= 6.24D-08 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -117.675372374998 IErMin=11 ErrMin= 6.24D-08 - ErrMax= 6.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-12 BMatP= 8.30D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.259D-05 0.708D-04-0.579D-03-0.876D-03 0.786D-02-0.140D-01 - Coeff-Com: -0.118D-01 0.868D-01-0.118D-01-0.569D+00 0.151D+01 - Coeff: -0.259D-05 0.708D-04-0.579D-03-0.876D-03 0.786D-02-0.140D-01 - Coeff: -0.118D-01 0.868D-01-0.118D-01-0.569D+00 0.151D+01 - Gap= 0.366 Goal= None Shift= 0.000 - Gap= 0.528 Goal= None Shift= 0.000 - RMSDP=9.20D-09 MaxDP=2.19D-07 DE=-9.07D-12 OVMax= 4.64D-07 - - SCF Done: E(UHF) = -117.675372375 A.U. after 11 cycles - NFock= 11 Conv=0.92D-08 -V/T= 2.0008 - = 0.0000 = 0.0000 = 0.5000 = 0.7651 S= 0.5075 - = 0.00000000000 - KE= 1.175861069772D+02 PE=-4.240663499681D+02 EE= 1.134292673282D+02 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7651, after 0.7502 - Leave Link 502 at Sat Jun 26 10:40:35 2021, MaxMem= 3355443200 cpu: 19.8 - (Enter /Local/ce_dana/g09/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Sat Jun 26 10:40:36 2021, MaxMem= 3355443200 cpu: 0.0 - (Enter /Local/ce_dana/g09/l801.exe) - ExpMin= 3.60D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 - ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - Largest valence mixing into a core orbital is 1.28D-04 - Largest core mixing into a valence orbital is 3.10D-05 - Largest valence mixing into a core orbital is 1.55D-04 - Largest core mixing into a valence orbital is 3.66D-05 - Range of M.O.s used for correlation: 4 172 - NBasis= 172 NAE= 13 NBE= 12 NFC= 3 NFV= 0 - NROrb= 169 NOA= 10 NOB= 9 NVA= 159 NVB= 160 - - **** Warning!!: The largest alpha MO coefficient is 0.41118121D+02 - - - **** Warning!!: The largest beta MO coefficient is 0.40587554D+02 - - Leave Link 801 at Sat Jun 26 10:40:36 2021, MaxMem= 3355443200 cpu: 1.0 - (Enter /Local/ce_dana/g09/l906.exe) - FulOut=F Deriv=F AODrv=F NAtomX= 10 - MMem= 0 MDisk= 10 MDiskD= 10 - W3Min= 598400 MinDsk= 603330 NBas6D= 187 - NBas2D= 17917 NTT= 17578 LW2= 2000000 - MDV= 3355208454 MDiskM= 89657 NBas2p= 17859 - Disk-based method using OVN memory for 10 occupieds at a time. - Permanent disk used for amplitudes and integrals= 6625530 words. - Estimated scratch disk usage= 95591104 words. - IMap= 1 2 3 4 5 6 7 8 9 10 - Actual scratch disk usage= 71747874 words. - JobTyp=2 Pass 1: I= 1 to 10 NPSUse= 10 ParTrn=T ParDer=T DoDerP=F. - (rs|ai) integrals will be sorted in core. - IMap= 1 2 3 4 5 6 7 8 9 - Actual scratch disk usage= 72213184 words. - JobTyp=3 Pass 1: I= 1 to 9 NPSUse= 10 ParTrn=T ParDer=T DoDerP=F. - (rs|ai) integrals will be sorted in core. - Spin components of T(2) and E(2): - alpha-alpha T2 = 0.2024385364D-01 E2= -0.5990094519D-01 - alpha-beta T2 = 0.1187962971D+00 E2= -0.3864257452D+00 - beta-beta T2 = 0.1600771851D-01 E2= -0.4702052595D-01 - The integrals were generated 2 times. - (S**2,0)= 0.76513D+00 (S**2,1)= 0.75415D+00 - E(PUHF)= -0.11767919259D+03 E(PMP2)= -0.11817116285D+03 - ANorm= 0.1074731534D+01 - E2 = -0.4933472163D+00 EUMP2 = -0.11816871959130D+03 - Leave Link 906 at Sat Jun 26 10:40:42 2021, MaxMem= 3355443200 cpu: 33.6 - (Enter /Local/ce_dana/g09/l904.exe) - - Complete Basis Set (CBS) Extrapolation: - M. R. Nyden and G. A. Petersson, JCP 75, 1843 (1981) - G. A. Petersson and M. A. Al-Laham, JCP 94, 6081 (1991) - G. A. Petersson, T. Tensfeldt, and J. A. Montgomery, JCP 94, 6091 (1991) - J. A. Montgomery, J. W. Ochterski, and G. A. Petersson, JCP 101, 5900 (1994) - - Available Memory in CBS = 3355443200 - Minimum Number of PNO for Extrapolation = 10 - Absolute Overlaps: IRadAn = 5 - LocTrn: ILocal=3 LocCor=F DoCore=F. - LocMO: Using population method - Initial Trace= 0.90000000D+01 Initial TraceA= 0.24142638D+01 - RMSG= 0.16906882D-08 - LocMO: Using population method - Initial Trace= 0.90000000D+01 Initial TraceA= 0.23010767D+01 - RMSG= 0.15533407D-08 - = 0.0000 = 0.0000 = 0.5000 = 0.7651 S= 0.5075 S2Cor= 0.0165 - There are a total of 228168 grid points. - ElSum from orbitals= 24.9999998874 - E2(CBS)= -0.542690 CBS-Int= 0.017510 OIii= 4.668093 - Leave Link 904 at Sat Jun 26 10:40:48 2021, MaxMem= 3355443200 cpu: 18.2 - (Enter /Local/ce_dana/g09/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) - The electronic state is 2-A. - Alpha occ. eigenvalues -- -11.22444 -11.21290 -11.21286 -1.06216 -0.93476 - Alpha occ. eigenvalues -- -0.78997 -0.61643 -0.59936 -0.56440 -0.53469 - Alpha occ. eigenvalues -- -0.49739 -0.49208 -0.32344 - Alpha virt. eigenvalues -- 0.04279 0.05779 0.06036 0.07121 0.08742 - Alpha virt. eigenvalues -- 0.08864 0.09865 0.14260 0.15198 0.15332 - Alpha virt. eigenvalues -- 0.17125 0.18203 0.18486 0.19161 0.19251 - Alpha virt. eigenvalues -- 0.20503 0.21113 0.23300 0.24353 0.29240 - Alpha virt. eigenvalues -- 0.30561 0.31385 0.33187 0.33491 0.39876 - Alpha virt. eigenvalues -- 0.40397 0.42702 0.46497 0.54562 0.55399 - Alpha virt. eigenvalues -- 0.61296 0.62410 0.63754 0.63993 0.65913 - Alpha virt. eigenvalues -- 0.69131 0.71657 0.72867 0.73399 0.73901 - Alpha virt. eigenvalues -- 0.74599 0.80647 0.80873 0.81608 0.83214 - Alpha virt. eigenvalues -- 0.84847 0.85977 0.89436 0.97120 1.01145 - Alpha virt. eigenvalues -- 1.03066 1.06712 1.11069 1.11739 1.13394 - Alpha virt. eigenvalues -- 1.17523 1.21696 1.24207 1.31134 1.34283 - Alpha virt. eigenvalues -- 1.34581 1.34858 1.37930 1.39446 1.40203 - Alpha virt. eigenvalues -- 1.49371 1.51800 1.53138 1.55274 1.57292 - Alpha virt. eigenvalues -- 1.60904 1.61928 1.64769 1.67031 1.71602 - Alpha virt. eigenvalues -- 1.73389 1.73730 1.74104 1.75620 1.81751 - Alpha virt. eigenvalues -- 1.82121 1.91505 1.96269 2.59669 2.75450 - Alpha virt. eigenvalues -- 2.75865 2.83131 2.83715 2.92743 2.99240 - Alpha virt. eigenvalues -- 3.09695 3.12841 3.13246 3.14248 3.15633 - Alpha virt. eigenvalues -- 3.18395 3.22757 3.27139 3.35800 3.40921 - Alpha virt. eigenvalues -- 3.43834 3.44055 3.46857 3.47966 3.49458 - Alpha virt. eigenvalues -- 3.55974 3.56093 3.57349 3.59851 3.66415 - Alpha virt. eigenvalues -- 3.70188 3.70194 3.75039 3.82044 3.83305 - Alpha virt. eigenvalues -- 3.87930 3.92748 3.94062 3.95976 3.98787 - Alpha virt. eigenvalues -- 4.05001 4.15105 4.22230 4.24212 4.26931 - Alpha virt. eigenvalues -- 4.30131 4.39046 4.39588 4.41822 4.42428 - Alpha virt. eigenvalues -- 4.46519 4.51799 4.51823 4.53832 4.60579 - Alpha virt. eigenvalues -- 4.62301 4.63715 4.65612 4.73484 4.77128 - Alpha virt. eigenvalues -- 4.79715 4.86732 4.89904 4.90163 4.95615 - Alpha virt. eigenvalues -- 5.07966 5.11658 5.23513 5.47017 5.47305 - Alpha virt. eigenvalues -- 5.94787 6.06048 6.06396 6.07298 6.11769 - Alpha virt. eigenvalues -- 6.16309 25.22868 25.48143 25.59773 - Beta occ. eigenvalues -- -11.21627 -11.21627 -11.19989 -1.02361 -0.93476 - Beta occ. eigenvalues -- -0.74094 -0.61038 -0.55870 -0.55481 -0.52323 - Beta occ. eigenvalues -- -0.49377 -0.48420 - Beta virt. eigenvalues -- 0.04334 0.05800 0.06105 0.07134 0.08770 - Beta virt. eigenvalues -- 0.08874 0.09880 0.10689 0.14379 0.15329 - Beta virt. eigenvalues -- 0.17163 0.18365 0.18490 0.18686 0.19375 - Beta virt. eigenvalues -- 0.20574 0.21480 0.22255 0.23330 0.24765 - Beta virt. eigenvalues -- 0.30132 0.30792 0.31854 0.33139 0.34370 - Beta virt. eigenvalues -- 0.40110 0.40743 0.44659 0.47064 0.54755 - Beta virt. eigenvalues -- 0.56400 0.61508 0.63308 0.64153 0.66108 - Beta virt. eigenvalues -- 0.67425 0.72394 0.72787 0.73917 0.74173 - Beta virt. eigenvalues -- 0.74455 0.81182 0.81682 0.81983 0.82197 - Beta virt. eigenvalues -- 0.83983 0.85740 0.87390 0.90308 0.97111 - Beta virt. eigenvalues -- 1.01930 1.03702 1.07571 1.12158 1.12274 - Beta virt. eigenvalues -- 1.15183 1.18148 1.22678 1.24679 1.31657 - Beta virt. eigenvalues -- 1.34630 1.35207 1.35413 1.38204 1.39962 - Beta virt. eigenvalues -- 1.43108 1.49658 1.51843 1.54348 1.56128 - Beta virt. eigenvalues -- 1.57689 1.62085 1.62321 1.65414 1.67460 - Beta virt. eigenvalues -- 1.72210 1.74296 1.74549 1.75246 1.75565 - Beta virt. eigenvalues -- 1.81887 1.82432 1.92076 1.97018 2.60491 - Beta virt. eigenvalues -- 2.75822 2.76574 2.83587 2.84995 2.93054 - Beta virt. eigenvalues -- 2.99646 3.11681 3.14016 3.14701 3.18335 - Beta virt. eigenvalues -- 3.18636 3.20722 3.24167 3.27163 3.37883 - Beta virt. eigenvalues -- 3.42186 3.44589 3.45519 3.47395 3.48326 - Beta virt. eigenvalues -- 3.50978 3.56361 3.57187 3.57921 3.59877 - Beta virt. eigenvalues -- 3.66833 3.70282 3.73495 3.76056 3.82659 - Beta virt. eigenvalues -- 3.83513 3.90869 3.93005 3.96235 3.98403 - Beta virt. eigenvalues -- 3.98989 4.05275 4.15414 4.22329 4.24179 - Beta virt. eigenvalues -- 4.26869 4.30666 4.38900 4.39917 4.42858 - Beta virt. eigenvalues -- 4.42886 4.46899 4.52502 4.52655 4.54296 - Beta virt. eigenvalues -- 4.60697 4.62915 4.64082 4.66170 4.73869 - Beta virt. eigenvalues -- 4.77527 4.80306 4.87578 4.90158 4.91179 - Beta virt. eigenvalues -- 4.95991 5.09012 5.12402 5.23928 5.47259 - Beta virt. eigenvalues -- 5.47729 5.95099 6.06247 6.06658 6.07492 - Beta virt. eigenvalues -- 6.11808 6.16474 25.23848 25.47912 25.60219 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 C 4.711482 0.305768 0.007233 0.430873 0.430871 0.408023 - 2 C 0.305768 5.130190 0.305768 -0.055770 -0.055767 -0.021315 - 3 C 0.007233 0.305768 4.711482 -0.001444 -0.001444 0.000205 - 4 H 0.430873 -0.055770 -0.001444 0.659829 -0.061154 -0.029877 - 5 H 0.430871 -0.055767 -0.001444 -0.061154 0.659831 -0.029878 - 6 H 0.408023 -0.021315 0.000205 -0.029877 -0.029878 0.615482 - 7 H -0.044594 0.436045 -0.044594 0.003110 0.003109 -0.003753 - 8 H -0.001444 -0.055770 0.430874 0.006792 -0.003677 -0.000252 - 9 H 0.000205 -0.021315 0.408023 -0.000252 -0.000252 -0.000418 - 10 H -0.001444 -0.055767 0.430871 -0.003677 0.006792 -0.000252 - 7 8 9 10 - 1 C -0.044594 -0.001444 0.000205 -0.001444 - 2 C 0.436045 -0.055770 -0.021315 -0.055767 - 3 C -0.044594 0.430874 0.408023 0.430871 - 4 H 0.003110 0.006792 -0.000252 -0.003677 - 5 H 0.003109 -0.003677 -0.000252 0.006792 - 6 H -0.003753 -0.000252 -0.000418 -0.000252 - 7 H 0.572545 0.003110 -0.003753 0.003110 - 8 H 0.003110 0.659829 -0.029877 -0.061154 - 9 H -0.003753 -0.029877 0.615482 -0.029878 - 10 H 0.003110 -0.061154 -0.029878 0.659831 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 C -0.114501 -0.034384 -0.001723 0.008804 0.008804 0.002164 - 2 C -0.034384 1.323070 -0.034384 -0.033428 -0.033429 -0.003992 - 3 C -0.001723 -0.034384 -0.114501 0.003804 0.003804 0.000492 - 4 H 0.008804 -0.033428 0.003804 0.092004 -0.024292 -0.000596 - 5 H 0.008804 -0.033429 0.003804 -0.024292 0.092011 -0.000597 - 6 H 0.002164 -0.003992 0.000492 -0.000596 -0.000597 0.006488 - 7 H -0.000641 0.015413 -0.000641 -0.000130 -0.000131 0.000877 - 8 H 0.003804 -0.033429 0.008805 0.008484 -0.005320 -0.000063 - 9 H 0.000492 -0.003992 0.002164 -0.000063 -0.000063 -0.000047 - 10 H 0.003803 -0.033428 0.008803 -0.005320 0.008485 -0.000063 - 7 8 9 10 - 1 C -0.000641 0.003804 0.000492 0.003803 - 2 C 0.015413 -0.033429 -0.003992 -0.033428 - 3 C -0.000641 0.008805 0.002164 0.008803 - 4 H -0.000130 0.008484 -0.000063 -0.005320 - 5 H -0.000131 -0.005320 -0.000063 0.008485 - 6 H 0.000877 -0.000063 -0.000047 -0.000063 - 7 H -0.103022 -0.000130 0.000877 -0.000131 - 8 H -0.000130 0.092005 -0.000596 -0.024292 - 9 H 0.000877 -0.000596 0.006488 -0.000597 - 10 H -0.000131 -0.024292 -0.000597 0.092010 - Mulliken charges and spin densities: - 1 2 - 1 C -0.246973 -0.123377 - 2 C 0.087932 1.128016 - 3 C -0.246973 -0.123377 - 4 H 0.051570 0.049267 - 5 H 0.051569 0.049271 - 6 H 0.062035 0.004662 - 7 H 0.075667 -0.087661 - 8 H 0.051570 0.049267 - 9 H 0.062035 0.004662 - 10 H 0.051569 0.049270 - Sum of Mulliken charges = -0.00000 1.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 C -0.081800 -0.020178 - 2 C 0.163599 1.040355 - 3 C -0.081800 -0.020178 - Electronic spatial extent (au): = 220.4209 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= 0.0000 Y= -0.0355 Z= 0.0000 Tot= 0.0355 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -21.0347 YY= -20.7871 ZZ= -21.7879 - XY= -0.0000 XZ= 0.0000 YZ= 0.0000 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 0.1686 YY= 0.4161 ZZ= -0.5847 - XY= -0.0000 XZ= 0.0000 YZ= 0.0000 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 0.0000 YYY= 1.5286 ZZZ= 0.0001 XYY= -0.0000 - XXY= 1.4503 XXZ= -0.0000 XZZ= 0.0000 YZZ= -1.7851 - YYZ= -0.0000 XYZ= 0.0000 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -208.9494 YYYY= -60.8715 ZZZZ= -38.2477 XXXY= -0.0000 - XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0002 ZZZX= -0.0000 - ZZZY= 0.0000 XXYY= -44.5221 XXZZ= -42.1744 YYZZ= -16.6854 - XXYZ= -0.0001 YYXZ= 0.0000 ZZXY= -0.0000 - N-N= 7.537560328770D+01 E-N=-4.240663501582D+02 KE= 1.175861069772D+02 - Leave Link 601 at Sat Jun 26 10:40:48 2021, MaxMem= 3355443200 cpu: 0.2 - (Enter /Local/ce_dana/g09/l9999.exe) - - Test job not archived. - 1\1\GINC-TECH-WN096\SP\UMP2-FC\CBSB3\C3H7(2)\ALONGD\26-Jun-2021\0\\#P - Geom=AllCheck Guess=TCheck SCRF=Check Test MP2/CBSB3 CBSExtrap=(NMin=1 - 0,MinPop)\\TS0\\0,2\C,0,1.2829249638,0.1113242295,0.2085254324\C,0,-0. - 065740717,-0.3697371202,0.6210453844\C,0,-1.2501651765,0.5325302322,0. - 5615122126\H,0,1.2922671614,0.4530652971,-0.8380890225\H,0,1.608512141 - 5,0.9766606616,0.8064075101\H,0,2.0452143181,-0.6641424466,0.308837165 - 9\H,0,-0.1866944679,-1.3885016214,0.9687120792\H,0,-1.4287115539,0.905 - 5049146,-0.4589225663\H,0,-2.1635180775,0.0356948612,0.8953344145\H,0, - -1.1124945997,1.4291189933,1.1855733907\\Version=ES64L-G09RevD.01\Stat - e=2-A\HF=-117.6753724\MP2=-118.1687196\E2(CBS)=-0.5426898\CBS-Int=-0.5 - 251801\OIii=4.6680934\PUHF=-117.6791926\PMP2-0=-118.1711628\S2=0.76513 - 3\S2-1=0.754151\S2A=0.75017\RMSD=9.197e-09\PG=C01 [X(C3H7)]\\@ - - - HEAVEN'S NET CASTS WIDE. - THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. - - -- LAO-TSU - Diagonal vibrational polarizability: - 0.0000000 0.0000000 0.0000000 - 1 imaginary frequencies ignored. - - Complete Basis Set (CBS) Extrapolation: - M. R. Nyden and G. A. Petersson, JCP 75, 1843 (1981) - G. A. Petersson and M. A. Al-Laham, JCP 94, 6081 (1991) - G. A. Petersson, T. Tensfeldt, and J. A. Montgomery, JCP 94, 6091 (1991) - J. A. Montgomery, J. W. Ochterski, and G. A. Petersson, JCP 101, 5900 (1994) - - Temperature= 298.150000 Pressure= 1.000000 - E(ZPE)= 0.086147 E(Thermal)= 0.090804 - E(SCF)= -117.675372 DE(MP2)= -0.493347 - DE(CBS)= -0.049343 DE(MP34)= -0.047268 - DE(CCSD)= -0.012885 DE(Int)= 0.017510 - DE(Empirical)= -0.027173 - CBS-QB3 (0 K)= -118.201731 CBS-QB3 Energy= -118.197074 - CBS-QB3 Enthalpy= -118.196130 CBS-QB3 Free Energy= -118.228501 - - Test job not archived. - 1\1\GINC-TECH-WN096\Mixed\CBS-QB3\CBS-QB3\C3H7(2)\ALONGD\26-Jun-2021\0 - \\#P opt=(ts, calcfc, noeigentest, maxcycles=100, tight, maxstep=5) gu - ess=mix cbs-qb3 scf=(tight, direct) integral=(grid=ultrafine, Acc2E=12 - ) IOp(2/9=2000) scf=xqc\\TS0\\0,2\C,0,1.2829249638,0.1113242295,0.2085 - 254324\C,0,-0.065740717,-0.3697371202,0.6210453844\C,0,-1.2501651765,0 - .5325302322,0.5615122126\H,0,1.2922671614,0.4530652971,-0.8380890225\H - ,0,1.6085121415,0.9766606616,0.8064075101\H,0,2.0452143181,-0.66414244 - 66,0.3088371659\H,0,-0.1866944679,-1.3885016214,0.9687120792\H,0,-1.42 - 87115539,0.9055049146,-0.4589225663\H,0,-2.1635180775,0.0356948612,0.8 - 953344145\H,0,-1.1124945997,1.4291189933,1.1855733907\\Version=ES64L-G - 09RevD.01\State=2-A\HF/CbsB3=-117.6753724\E2(CBS)/CbsB3=-0.5426898\CBS - -Int/CbsB3=0.0175097\OIii/CbsB3=4.6680934\MP2/CbsB4=-118.0691377\MP4(S - DQ)/CbsB4=-118.1164053\MP4(SDQ)/6-31+G(d')=-118.0584504\QCISD(T)/6-31+ - G(d')=-118.0713358\CBSQB3=-118.2017315\FreqCoord=2.4243768307,0.210372 - 3058,0.394055959,-0.1242319509,-0.6987018984,1.1736056926,-2.362469804 - 4,1.0063362964,1.0611043022,2.4420310255,0.8561693318,-1.5837587275,3. - 0396474288,1.8456211751,1.5238893455,3.8648949443,-1.2550473372,0.5836 - 176632,-0.3528014148,-2.6238877996,1.8306005314,-2.6998735599,1.711156 - 3006,-0.8672379664,-4.08845665,0.067453512,1.6919368407,-2.1023101178, - 2.7006435087,2.2404090188\PG=C01 [X(C3H7)]\NImag=1\\0.50248286,-0.0467 - 7861,0.52904959,0.01007887,-0.00743725,0.47787590,-0.20003713,-0.03328 - 783,0.04040908,0.48877753,-0.04059730,-0.09888815,0.02495982,-0.010271 - 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309,-0.00126872,-0.00091044,0.06784214,0.03800063,-0.07137500,-0.00046 - 523,-0.00011480,0.00031865,0.00035900,0.00020660,-0.00003169,0.0000281 - 1,0.00013312,0.00039667,-0.00014691,-0.00046556,-0.00004028,0.02542189 - ,0.01419692,-0.00859212,-0.07397763,-0.04244132,0.07291945,0.00173416, - 0.00007035,0.00039449,0.00243858,0.02281750,0.01171233,-0.05080906,-0. - 02624018,-0.01475939,-0.00031850,-0.00001671,-0.00001947,-0.00039482,- - 0.00079560,-0.00046477,0.00020265,-0.00024131,-0.00034702,-0.00180069, - 0.00145299,0.00021390,-0.00029698,-0.00402881,-0.00250717,-0.00342851, - -0.02058961,-0.01647435,0.05267317,-0.00103334,0.00067614,0.00057814,0 - .00553964,-0.02142813,-0.00516915,-0.03393352,-0.19667761,-0.11422784, - 0.00012486,0.00017952,-0.00022372,0.00110557,0.00061454,-0.00017822,0. - 00002365,0.00019573,0.00032556,0.00212587,-0.00131202,-0.00162642,0.00 - 062238,0.00778814,0.00479800,-0.00214650,-0.01190744,-0.00839453,0.027 - 57138,0.22187112,0.00011747,0.00013185,0.00058950,0.00230310,0.0024601 - 7,0.00441484,-0.01928034,-0.11121181,-0.12000346,-0.00006096,-0.000166 - 12,-0.00033274,0.00050770,-0.00007500,-0.00011846,0.00014154,0.0001955 - 5,0.00002791,-0.00071526,0.00033243,-0.00172275,-0.00590273,-0.0250133 - 3,-0.02095832,0.00063804,0.00922810,0.00614186,0.02225145,0.12411817,0 - .13196162\\0.,0.00000005,0.00000008,-0.00000009,-0.00000030,0.00000011 - ,0.00000007,0.00000013,0.,0.,0.00000003,-0.00000006,0.00000001,0.00000 - 003,-0.00000003,-0.00000010,0.00000004,0.,0.00000004,-0.00000002,-0.00 - 000005,0.,0.00000002,-0.00000003,0.00000009,0.,0.,-0.00000004,0.000000 - 03,-0.00000003\\\@ - Job cpu time: 0 days 0 hours 1 minutes 16.2 seconds. - File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 4 Scr= 1 - Normal termination of Gaussian 09 at Sat Jun 26 10:40:48 2021. diff --git a/arc/testing/composite/keto_enol_ts.out b/arc/testing/composite/keto_enol_ts.out deleted file mode 100644 index 1fc1480b60..0000000000 --- a/arc/testing/composite/keto_enol_ts.out +++ /dev/null @@ -1,8378 +0,0 @@ - Entering Gaussian System, Link 0=g16 - Initial command: - /home/gridsan/groups/GRPAPI/Software/g16/l1.exe "/state/partition1/user/alongd/a1960-10999370/Gau-68656.inp" -scrdir="/state/partition1/user/alongd/a1960-10999370/" - Entering Link 1 = /home/gridsan/groups/GRPAPI/Software/g16/l1.exe PID= 68658. - - Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. - - This is part of the Gaussian(R) 16 program. It is based on - the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), - the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), - the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), - the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), - the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), - the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), - the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), - the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon - University), and the Gaussian 82(TM) system (copyright 1983, - Carnegie Mellon University). Gaussian is a federally registered - trademark of Gaussian, Inc. - - This software contains proprietary and confidential information, - including trade secrets, belonging to Gaussian, Inc. - - This software is provided under written license and may be - used, copied, transmitted, or stored only in accord with that - written license. - - The following legend is applicable only to US Government - contracts under FAR: - - RESTRICTED RIGHTS LEGEND - - Use, reproduction and disclosure by the US Government is - subject to restrictions as set forth in subparagraphs (a) - and (c) of the Commercial Computer Software - Restricted - Rights clause in FAR 52.227-19. - - Gaussian, Inc. - 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 - - - --------------------------------------------------------------- - Warning -- This program may not be used in any manner that - competes with the business of Gaussian, Inc. or will provide - assistance to any competitor of Gaussian, Inc. The licensee - of this program is prohibited from giving any competitor of - Gaussian, Inc. access to this program. By using this program, - the user acknowledges that Gaussian, Inc. is engaged in the - business of creating and licensing software in the field of - computational chemistry and represents and warrants to the - licensee that it is not a competitor of Gaussian, Inc. and that - it will not use this program in any manner prohibited above. - --------------------------------------------------------------- - - - Cite this work as: - Gaussian 16, Revision B.01, - M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, - M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, - G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, - J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, - J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, - F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, - T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, - G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, - J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, - T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, - F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, - V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, - K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, - J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, - J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, - J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. - - ****************************************** - Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 - 20-Sep-2021 - ****************************************** - %chk=check.chk - %mem=14336mb - %NProcShared=8 - Will use up to 8 processors via shared memory. - ---------------------------------------------------------------------- - #P opt=(ts, calcfc, noeigentest, maxcycles=100, tight, maxstep=5) gues - s=read cbs-qb3 scf=(tight, direct) integral=(grid=ultrafine, Acc2E=12) - IOp(2/9=2000) scf=xqc - ---------------------------------------------------------------------- - 1/5=1,6=100,7=10,8=5,10=4,11=1,18=20,26=4,38=1/1,3; - 2/9=2000,12=2,17=6,18=5,40=1/2; - 3/5=4,6=6,7=700,11=2,25=1,27=12,30=1,71=2,74=-5,75=-5,116=-2,140=1/1,2,3; - 4/5=1/1; - 5/5=2,8=3,13=1,32=2,38=6,87=12/2,8; - 8/6=4,10=90,11=11,87=12/1; - 11/6=1,8=1,9=11,15=111,16=1,87=12/1,2,10; - 10/6=1,13=1,87=12/2; - 6/7=2,8=2,9=2,10=2,28=1,87=12/1; - 7/10=1,18=20,25=1,87=12/1,2,3,16; - 1/5=1,6=100,7=10,8=5,10=4,11=1,18=20,26=4/3(2); - 2/9=2000/2; - 99//99; - 2/9=2000/2; - 3/5=4,6=6,7=700,11=2,25=1,27=12,30=1,71=1,74=-5,75=-5/1,2,3; - 4/5=5,16=3,69=1/1; - 5/5=2,8=3,13=1,32=2,38=5,87=12/2,8; - 7/87=12/1,2,3,16; - 1/5=1,6=100,7=10,8=5,11=1,18=20,26=4/3(-5); - 2/9=2000/2; - 6/7=2,8=2,9=2,10=2,19=2,28=1,87=12/1; - 99/9=1/99; - Leave Link 1 at Mon Sep 20 08:37:09 2021, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l101.exe) - ---- - TS20 - ---- - Symbolic Z-matrix: - Charge = 0 Multiplicity = 1 - O 1.09552 -0.19509 -1.22839 - N 1.40109 -0.51405 -0.02842 - O 2.49277 -0.92719 0.20142 - C -0.01449 0.84275 0.07631 - C -1.27089 0.06339 0.20469 - H -0.00002 1.60629 -0.70639 - H 0.43113 1.20245 1.00876 - H -1.19043 -0.72096 0.96701 - H -2.06387 0.77021 0.50714 - H -1.55761 -0.38172 -0.75569 - - Add virtual bond connecting atoms C4 and O1 Dist= 3.78D+00. - Add virtual bond connecting atoms C4 and N2 Dist= 3.71D+00. - ITRead= 0 0 0 0 0 0 0 0 0 0 - MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 - NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 16 14 16 12 12 1 1 1 1 1 - AtmWgt= 15.9949146 14.0030740 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 2 0 0 0 1 1 1 1 1 - AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 - NQMom= 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.4037610 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 8.0000000 7.0000000 8.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Mon Sep 20 08:37:09 2021, MaxMem= 1879048192 cpu: 2.5 elap: 0.3 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Initialization pass. - ---------------------------- - ! Initial Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.2787 calculate D2E/DX2 analytically ! - ! R2 R(1,4) 2.0029 calculate D2E/DX2 analytically ! - ! R3 R(2,3) 1.1897 calculate D2E/DX2 analytically ! - ! R4 R(2,4) 1.9636 calculate D2E/DX2 analytically ! - ! R5 R(4,5) 1.4841 calculate D2E/DX2 analytically ! - ! R6 R(4,6) 1.0935 calculate D2E/DX2 analytically ! - ! R7 R(4,7) 1.0943 calculate D2E/DX2 analytically ! - ! R8 R(5,8) 1.0967 calculate D2E/DX2 analytically ! - ! R9 R(5,9) 1.1045 calculate D2E/DX2 analytically ! - ! R10 R(5,10) 1.0967 calculate D2E/DX2 analytically ! - ! A1 A(1,2,3) 119.1583 calculate D2E/DX2 analytically ! - ! A2 A(3,2,4) 153.0236 calculate D2E/DX2 analytically ! - ! A3 A(1,4,5) 104.6802 calculate D2E/DX2 analytically ! - ! A4 A(1,4,6) 83.5821 calculate D2E/DX2 analytically ! - ! A5 A(1,4,7) 119.9821 calculate D2E/DX2 analytically ! - ! A6 A(2,4,5) 104.6001 calculate D2E/DX2 analytically ! - ! A7 A(2,4,6) 115.7689 calculate D2E/DX2 analytically ! - ! A8 A(2,4,7) 88.7974 calculate D2E/DX2 analytically ! - ! A9 A(5,4,6) 116.0906 calculate D2E/DX2 analytically ! - ! A10 A(5,4,7) 116.3387 calculate D2E/DX2 analytically ! - ! A11 A(6,4,7) 112.0241 calculate D2E/DX2 analytically ! - ! A12 A(4,5,8) 111.9372 calculate D2E/DX2 analytically ! - ! A13 A(4,5,9) 107.1843 calculate D2E/DX2 analytically ! - ! A14 A(4,5,10) 111.0227 calculate D2E/DX2 analytically ! - ! A15 A(8,5,9) 108.6638 calculate D2E/DX2 analytically ! - ! A16 A(8,5,10) 109.7315 calculate D2E/DX2 analytically ! - ! A17 A(9,5,10) 108.1701 calculate D2E/DX2 analytically ! - ! D1 D(3,2,4,5) -143.5608 calculate D2E/DX2 analytically ! - ! D2 D(3,2,4,6) 87.3595 calculate D2E/DX2 analytically ! - ! D3 D(3,2,4,7) -26.6171 calculate D2E/DX2 analytically ! - ! D4 D(1,4,5,8) 86.605 calculate D2E/DX2 analytically ! - ! D5 D(1,4,5,9) -154.3389 calculate D2E/DX2 analytically ! - ! D6 D(1,4,5,10) -36.3995 calculate D2E/DX2 analytically ! - ! D7 D(2,4,5,8) 47.6971 calculate D2E/DX2 analytically ! - ! D8 D(2,4,5,9) 166.7533 calculate D2E/DX2 analytically ! - ! D9 D(2,4,5,10) -75.3073 calculate D2E/DX2 analytically ! - ! D10 D(6,4,5,8) 176.5836 calculate D2E/DX2 analytically ! - ! D11 D(6,4,5,9) -64.3603 calculate D2E/DX2 analytically ! - ! D12 D(6,4,5,10) 53.5791 calculate D2E/DX2 analytically ! - ! D13 D(7,4,5,8) -48.3161 calculate D2E/DX2 analytically ! - ! D14 D(7,4,5,9) 70.7401 calculate D2E/DX2 analytically ! - ! D15 D(7,4,5,10) -171.3205 calculate D2E/DX2 analytically ! - -------------------------------------------------------------------------------- - Trust Radius=5.00D-02 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 - Number of steps in this run= 100 maximum allowed number of steps= 100. - Search for a saddle point of order 1. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Sep 20 08:37:09 2021, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.095519 -0.195092 -1.228385 - 2 7 0 1.401087 -0.514050 -0.028422 - 3 8 0 2.492772 -0.927193 0.201420 - 4 6 0 -0.014488 0.842746 0.076312 - 5 6 0 -1.270893 0.063393 0.204687 - 6 1 0 -0.000018 1.606290 -0.706393 - 7 1 0 0.431127 1.202452 1.008756 - 8 1 0 -1.190429 -0.720964 0.967005 - 9 1 0 -2.063873 0.770210 0.507136 - 10 1 0 -1.557614 -0.381715 -0.755688 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 N 1.278678 0.000000 - 3 O 2.128997 1.189660 0.000000 - 4 C 2.002862 1.963598 3.071594 0.000000 - 5 C 2.778564 2.743585 3.891843 1.484057 0.000000 - 6 H 2.172016 2.630320 3.668332 1.093543 2.196752 - 7 H 2.720174 2.227766 3.072061 1.094264 2.200194 - 8 H 3.212762 2.783818 3.767575 2.149735 1.096731 - 9 H 3.731702 3.733911 4.872130 2.095435 1.104483 - 10 H 2.701367 3.049646 4.197527 2.138403 1.096654 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.814031 0.000000 - 8 H 3.103780 2.516091 0.000000 - 9 H 2.535977 2.581372 1.788291 0.000000 - 10 H 2.526005 3.094824 1.793763 1.782682 0.000000 - Stoichiometry C2H5NO2 - Framework group C1[X(C2H5NO2)] - Deg. of freedom 24 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 0.520045 1.026544 -0.223307 - 2 7 0 0.818877 -0.207900 -0.075436 - 3 8 0 1.964221 -0.523711 -0.014266 - 4 6 0 -0.968581 0.050866 0.695117 - 5 6 0 -1.903603 -0.321292 -0.395596 - 6 1 0 -1.145584 1.019535 1.170709 - 7 1 0 -0.740906 -0.730110 1.427000 - 8 1 0 -1.628826 -1.274421 -0.863423 - 9 1 0 -2.906412 -0.425097 0.055493 - 10 1 0 -1.951439 0.465285 -1.158262 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.3921012 3.1539830 2.9225242 - Leave Link 202 at Mon Sep 20 08:37:09 2021, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 125 symmetry adapted cartesian basis functions of A symmetry. - There are 120 symmetry adapted basis functions of A symmetry. - 120 basis functions, 200 primitive gaussians, 125 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 176.7247701482 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Mon Sep 20 08:37:09 2021, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 120 RedAO= T EigKep= 3.01D-03 NBF= 120 - NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 125 125 125 125 125 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Mon Sep 20 08:37:09 2021, MaxMem= 1879048192 cpu: 0.9 elap: 0.1 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Sep 20 08:37:09 2021, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= -0.016816 -0.016158 0.473277 0.880605 Ang=-181.93 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Mon Sep 20 08:37:10 2021, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) - Keep R1 ints in memory in canonical form, NReq=33970429. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 1879048192 LenX= 1852657101 LenY= 1852641035 - Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -279.804108826980 - DIIS: error= 7.51D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -279.804108826980 IErMin= 1 ErrMin= 7.51D-02 - ErrMax= 7.51D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D+00 BMatP= 1.48D+00 - IDIUse=3 WtCom= 2.49D-01 WtEn= 7.51D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.295 Goal= None Shift= 0.000 - GapD= 0.295 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. - Damping current iteration by 5.00D-01 - RMSDP=2.14D-02 MaxDP=3.56D-01 OVMax= 9.15D-01 - - Cycle 2 Pass 1 IDiag 1: - E= -281.803058046090 Delta-E= -1.998949219110 Rises=F Damp=T - DIIS: error= 4.19D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -281.803058046090 IErMin= 2 ErrMin= 4.19D-02 - ErrMax= 4.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-01 BMatP= 1.48D+00 - IDIUse=3 WtCom= 5.81D-01 WtEn= 4.19D-01 - Coeff-Com: -0.269D+00 0.127D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.156D+00 0.116D+01 - Gap= 0.218 Goal= None Shift= 0.000 - RMSDP=1.38D-02 MaxDP=2.50D-01 DE=-2.00D+00 OVMax= 6.45D-01 - - Cycle 3 Pass 1 IDiag 1: - E= -282.397012362765 Delta-E= -0.593954316675 Rises=F Damp=F - DIIS: error= 1.11D-01 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -282.397012362765 IErMin= 2 ErrMin= 4.19D-02 - ErrMax= 1.11D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D+00 BMatP= 4.38D-01 - IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 - Coeff-En: 0.000D+00 0.357D+00 0.643D+00 - Coeff: 0.000D+00 0.357D+00 0.643D+00 - Gap= 0.010 Goal= None Shift= 0.000 - RMSDP=2.23D-02 MaxDP=6.24D-01 DE=-5.94D-01 OVMax= 6.53D-01 - - Cycle 4 Pass 1 IDiag 1: - E= -279.735693020692 Delta-E= 2.661319342073 Rises=F Damp=F - DIIS: error= 1.59D-01 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 3 EnMin= -282.397012362765 IErMin= 2 ErrMin= 4.19D-02 - ErrMax= 1.59D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D+00 BMatP= 4.38D-01 - IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 - Coeff-En: 0.000D+00 0.000D+00 0.643D+00 0.357D+00 - Coeff: 0.000D+00 0.000D+00 0.643D+00 0.357D+00 - Gap= 0.013 Goal= None Shift= 0.000 - RMSDP=1.72D-02 MaxDP=4.43D-01 DE= 2.66D+00 OVMax= 5.29D-01 - - Cycle 5 Pass 1 IDiag 1: - E= -283.953148196027 Delta-E= -4.217455175334 Rises=F Damp=F - DIIS: error= 4.62D-02 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -283.953148196027 IErMin= 2 ErrMin= 4.19D-02 - ErrMax= 4.62D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-01 BMatP= 4.38D-01 - IDIUse=3 WtCom= 5.38D-01 WtEn= 4.62D-01 - Coeff-Com: -0.281D+00 0.671D+00 0.249D+00-0.361D-02 0.365D+00 - Coeff-En: 0.000D+00 0.000D+00 0.201D+00 0.000D+00 0.799D+00 - Coeff: -0.151D+00 0.361D+00 0.227D+00-0.194D-02 0.565D+00 - Gap= 0.168 Goal= None Shift= 0.000 - RMSDP=5.99D-03 MaxDP=1.06D-01 DE=-4.22D+00 OVMax= 3.33D-01 - - Cycle 6 Pass 1 IDiag 1: - E= -284.075717929753 Delta-E= -0.122569733726 Rises=F Damp=F - DIIS: error= 5.44D-02 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -284.075717929753 IErMin= 2 ErrMin= 4.19D-02 - ErrMax= 5.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-01 BMatP= 4.19D-01 - IDIUse=3 WtCom= 5.38D-01 WtEn= 4.62D-01 - Coeff-Com: 0.732D-02-0.432D-02 0.458D-01-0.373D-01 0.495D+00 0.494D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.418D+00 0.582D+00 - Coeff: 0.394D-02-0.232D-02 0.246D-01-0.201D-01 0.459D+00 0.535D+00 - Gap= 0.144 Goal= None Shift= 0.000 - RMSDP=3.13D-03 MaxDP=7.63D-02 DE=-1.23D-01 OVMax= 2.09D-01 - - Cycle 7 Pass 1 IDiag 1: - E= -284.276078311774 Delta-E= -0.200360382021 Rises=F Damp=F - DIIS: error= 1.49D-02 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -284.276078311774 IErMin= 7 ErrMin= 1.49D-02 - ErrMax= 1.49D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-02 BMatP= 3.14D-01 - IDIUse=3 WtCom= 8.51D-01 WtEn= 1.49D-01 - Coeff-Com: -0.909D-02 0.166D-01-0.380D-01 0.293D-02 0.144D+00 0.268D+00 - Coeff-Com: 0.615D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.821D-01 - Coeff-En: 0.918D+00 - Coeff: -0.774D-02 0.141D-01-0.324D-01 0.249D-02 0.123D+00 0.241D+00 - Coeff: 0.660D+00 - Gap= 0.146 Goal= None Shift= 0.000 - RMSDP=1.39D-03 MaxDP=2.37D-02 DE=-2.00D-01 OVMax= 8.42D-02 - - Cycle 8 Pass 1 IDiag 1: - E= -284.303065182084 Delta-E= -0.026986870311 Rises=F Damp=F - DIIS: error= 5.31D-03 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -284.303065182084 IErMin= 8 ErrMin= 5.31D-03 - ErrMax= 5.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-03 BMatP= 4.13D-02 - IDIUse=3 WtCom= 9.47D-01 WtEn= 5.31D-02 - Coeff-Com: 0.230D-02-0.579D-02-0.902D-02 0.152D-02 0.120D-01 0.362D-01 - Coeff-Com: 0.306D+00 0.657D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.160D+00 0.840D+00 - Coeff: 0.218D-02-0.548D-02-0.854D-02 0.144D-02 0.113D-01 0.343D-01 - Coeff: 0.298D+00 0.667D+00 - Gap= 0.151 Goal= None Shift= 0.000 - RMSDP=4.51D-04 MaxDP=7.75D-03 DE=-2.70D-02 OVMax= 3.06D-02 - - Cycle 9 Pass 1 IDiag 1: - E= -284.306020687108 Delta-E= -0.002955505024 Rises=F Damp=F - DIIS: error= 1.58D-03 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -284.306020687108 IErMin= 9 ErrMin= 1.58D-03 - ErrMax= 1.58D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-04 BMatP= 4.45D-03 - IDIUse=3 WtCom= 9.84D-01 WtEn= 1.58D-02 - Coeff-Com: 0.105D-02-0.205D-02-0.163D-02-0.198D-03-0.109D-02-0.214D-02 - Coeff-Com: 0.124D+00 0.455D+00 0.427D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.000D+00 0.124D+00 0.876D+00 - Coeff: 0.103D-02-0.202D-02-0.161D-02-0.195D-03-0.107D-02-0.211D-02 - Coeff: 0.122D+00 0.449D+00 0.435D+00 - Gap= 0.147 Goal= None Shift= 0.000 - RMSDP=1.25D-04 MaxDP=2.19D-03 DE=-2.96D-03 OVMax= 7.70D-03 - - Cycle 10 Pass 1 IDiag 1: - E= -284.306423977873 Delta-E= -0.000403290765 Rises=F Damp=F - DIIS: error= 1.37D-04 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -284.306423977873 IErMin=10 ErrMin= 1.37D-04 - ErrMax= 1.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-06 BMatP= 4.69D-04 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.37D-03 - Coeff-Com: -0.140D-03 0.246D-03-0.171D-04-0.193D-03-0.159D-02-0.209D-02 - Coeff-Com: 0.231D-01 0.101D+00 0.118D+00 0.762D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.139D-03 0.246D-03-0.171D-04-0.193D-03-0.159D-02-0.209D-02 - Coeff: 0.230D-01 0.101D+00 0.118D+00 0.762D+00 - Gap= 0.147 Goal= None Shift= 0.000 - RMSDP=1.39D-05 MaxDP=2.48D-04 DE=-4.03D-04 OVMax= 4.95D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -284.306425660397 Delta-E= -0.000001682524 Rises=F Damp=F - DIIS: error= 6.73D-05 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -284.306425660397 IErMin=11 ErrMin= 6.73D-05 - ErrMax= 6.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-07 BMatP= 2.40D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.122D-03 0.228D-03 0.992D-04-0.242D-04-0.828D-03-0.348D-03 - Coeff-Com: 0.639D-03 0.334D-02 0.868D-02 0.299D+00 0.689D+00 - Coeff: -0.122D-03 0.228D-03 0.992D-04-0.242D-04-0.828D-03-0.348D-03 - Coeff: 0.639D-03 0.334D-02 0.868D-02 0.299D+00 0.689D+00 - Gap= 0.147 Goal= None Shift= 0.000 - RMSDP=4.61D-06 MaxDP=1.35D-04 DE=-1.68D-06 OVMax= 1.87D-04 - - Cycle 12 Pass 1 IDiag 1: - E= -284.306426094787 Delta-E= -0.000000434390 Rises=F Damp=F - DIIS: error= 2.16D-05 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -284.306426094787 IErMin=12 ErrMin= 2.16D-05 - ErrMax= 2.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-08 BMatP= 4.99D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.134D-05-0.383D-05 0.330D-04 0.120D-04-0.238D-03 0.168D-03 - Coeff-Com: -0.156D-02-0.772D-02-0.852D-02 0.476D-01 0.282D+00 0.688D+00 - Coeff: 0.134D-05-0.383D-05 0.330D-04 0.120D-04-0.238D-03 0.168D-03 - Coeff: -0.156D-02-0.772D-02-0.852D-02 0.476D-01 0.282D+00 0.688D+00 - Gap= 0.147 Goal= None Shift= 0.000 - RMSDP=1.43D-06 MaxDP=4.30D-05 DE=-4.34D-07 OVMax= 6.74D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -284.306426140506 Delta-E= -0.000000045719 Rises=F Damp=F - DIIS: error= 2.46D-06 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -284.306426140506 IErMin=13 ErrMin= 2.46D-06 - ErrMax= 2.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 4.61D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.588D-06-0.153D-05 0.301D-05 0.188D-05-0.184D-04 0.615D-04 - Coeff-Com: -0.265D-03-0.163D-02-0.270D-02-0.882D-02 0.110D-01 0.132D+00 - Coeff-Com: 0.870D+00 - Coeff: 0.588D-06-0.153D-05 0.301D-05 0.188D-05-0.184D-04 0.615D-04 - Coeff: -0.265D-03-0.163D-02-0.270D-02-0.882D-02 0.110D-01 0.132D+00 - Coeff: 0.870D+00 - Gap= 0.147 Goal= None Shift= 0.000 - RMSDP=3.40D-07 MaxDP=5.21D-06 DE=-4.57D-08 OVMax= 2.43D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -284.306426141899 Delta-E= -0.000000001392 Rises=F Damp=F - DIIS: error= 7.92D-07 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -284.306426141899 IErMin=14 ErrMin= 7.92D-07 - ErrMax= 7.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-11 BMatP= 1.23D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.658D-06-0.129D-05-0.629D-06-0.115D-06 0.943D-05-0.233D-05 - Coeff-Com: 0.394D-05 0.111D-03-0.175D-03-0.359D-02-0.121D-01-0.113D-01 - Coeff-Com: 0.133D+00 0.894D+00 - Coeff: 0.658D-06-0.129D-05-0.629D-06-0.115D-06 0.943D-05-0.233D-05 - Coeff: 0.394D-05 0.111D-03-0.175D-03-0.359D-02-0.121D-01-0.113D-01 - Coeff: 0.133D+00 0.894D+00 - Gap= 0.147 Goal= None Shift= 0.000 - RMSDP=9.19D-08 MaxDP=2.00D-06 DE=-1.39D-09 OVMax= 5.15D-06 - - Cycle 15 Pass 1 IDiag 1: - E= -284.306426141978 Delta-E= -0.000000000079 Rises=F Damp=F - DIIS: error= 1.04D-07 at cycle 15 NSaved= 15. - NSaved=15 IEnMin=15 EnMin= -284.306426141978 IErMin=15 ErrMin= 1.04D-07 - ErrMax= 1.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-12 BMatP= 7.87D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.196D-06-0.361D-06-0.193D-06-0.757D-07 0.237D-05-0.299D-05 - Coeff-Com: 0.105D-04 0.689D-04 0.690D-04-0.271D-04-0.144D-02-0.529D-02 - Coeff-Com: -0.950D-02 0.985D-01 0.918D+00 - Coeff: 0.196D-06-0.361D-06-0.193D-06-0.757D-07 0.237D-05-0.299D-05 - Coeff: 0.105D-04 0.689D-04 0.690D-04-0.271D-04-0.144D-02-0.529D-02 - Coeff: -0.950D-02 0.985D-01 0.918D+00 - Gap= 0.147 Goal= None Shift= 0.000 - RMSDP=1.27D-08 MaxDP=1.67D-07 DE=-7.91D-11 OVMax= 9.54D-07 - - Cycle 16 Pass 1 IDiag 1: - E= -284.306426141979 Delta-E= -0.000000000001 Rises=F Damp=F - DIIS: error= 3.33D-08 at cycle 16 NSaved= 16. - NSaved=16 IEnMin=16 EnMin= -284.306426141979 IErMin=16 ErrMin= 3.33D-08 - ErrMax= 3.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-13 BMatP= 1.85D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.171D-07 0.402D-07-0.219D-07-0.215D-07 0.207D-06-0.462D-06 - Coeff-Com: 0.217D-05 0.421D-05 0.197D-04 0.108D-03 0.204D-03-0.605D-03 - Coeff-Com: -0.652D-02-0.158D-01 0.154D+00 0.869D+00 - Coeff: -0.171D-07 0.402D-07-0.219D-07-0.215D-07 0.207D-06-0.462D-06 - Coeff: 0.217D-05 0.421D-05 0.197D-04 0.108D-03 0.204D-03-0.605D-03 - Coeff: -0.652D-02-0.158D-01 0.154D+00 0.869D+00 - Gap= 0.147 Goal= None Shift= 0.000 - RMSDP=3.24D-09 MaxDP=3.58D-08 DE=-1.31D-12 OVMax= 1.90D-07 - - SCF Done: E(RB3LYP) = -284.306426142 A.U. after 16 cycles - NFock= 16 Conv=0.32D-08 -V/T= 2.0027 - KE= 2.835294734593D+02 PE=-1.020889399911D+03 EE= 2.763287301611D+02 - Leave Link 502 at Mon Sep 20 08:37:13 2021, MaxMem= 1879048192 cpu: 27.0 elap: 3.8 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Mon Sep 20 08:37:13 2021, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l801.exe) - DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 - Range of M.O.s used for correlation: 1 120 - NBasis= 120 NAE= 20 NBE= 20 NFC= 0 NFV= 0 - NROrb= 120 NOA= 20 NOB= 20 NVA= 100 NVB= 100 - Leave Link 801 at Mon Sep 20 08:37:13 2021, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l1101.exe) - Using compressed storage, NAtomX= 10. - Will process 11 centers per pass. - Leave Link 1101 at Mon Sep 20 08:37:14 2021, MaxMem= 1879048192 cpu: 1.4 elap: 0.2 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l1102.exe) - Symmetrizing basis deriv contribution to polar: - IMax=3 JMax=2 DiffMx= 0.00D+00 - Leave Link 1102 at Mon Sep 20 08:37:14 2021, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l1110.exe) - Forming Gx(P) for the SCF density, NAtomX= 10. - Integral derivatives from FoFJK, PRISM(SPDF). - Do as many integral derivatives as possible in FoFJK. - G2DrvN: MDV= 1879047236. - G2DrvN: will do 11 centers at a time, making 1 passes. - Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-12. - FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - End of G2Drv F.D. properties file 721 does not exist. - End of G2Drv F.D. properties file 722 does not exist. - End of G2Drv F.D. properties file 788 does not exist. - Leave Link 1110 at Mon Sep 20 08:37:18 2021, MaxMem= 1879048192 cpu: 33.5 elap: 4.2 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l1002.exe) - Minotr: Closed shell wavefunction. - IDoAtm=1111111111 - Direct CPHF calculation. - Differentiating once with respect to nuclear coordinates. - Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. - Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. - NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. - 2981 words used for storage of precomputed grid. - Keep R1 ints in memory in canonical form, NReq=33952196. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - MDV= 1879048192 using IRadAn= 1. - Solving linear equations simultaneously, MaxMat= 0. - There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. - 27 vectors produced by pass 0 Test12= 6.06D-15 3.03D-09 XBig12= 1.70D-01 2.35D-01. - AX will form 27 AO Fock derivatives at one time. - 27 vectors produced by pass 1 Test12= 6.06D-15 3.03D-09 XBig12= 3.07D-02 1.01D-01. - 27 vectors produced by pass 2 Test12= 6.06D-15 3.03D-09 XBig12= 7.31D-04 6.40D-03. - 27 vectors produced by pass 3 Test12= 6.06D-15 3.03D-09 XBig12= 1.03D-05 5.59D-04. - 27 vectors produced by pass 4 Test12= 6.06D-15 3.03D-09 XBig12= 4.35D-08 3.57D-05. - 21 vectors produced by pass 5 Test12= 6.06D-15 3.03D-09 XBig12= 4.13D-11 9.25D-07. - 6 vectors produced by pass 6 Test12= 6.06D-15 3.03D-09 XBig12= 3.37D-14 3.77D-08. - InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 - Solved reduced A of dimension 162 with 27 vectors. - End of Minotr F.D. properties file 721 does not exist. - End of Minotr F.D. properties file 722 does not exist. - End of Minotr F.D. properties file 788 does not exist. - Leave Link 1002 at Mon Sep 20 08:37:22 2021, MaxMem= 1879048192 cpu: 33.8 elap: 4.3 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF Density. - - ********************************************************************** - - Orbital symmetries: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) - The electronic state is 1-A. - Alpha occ. eigenvalues -- -19.14875 -19.14039 -14.47235 -10.28344 -10.20244 - Alpha occ. eigenvalues -- -1.20521 -1.03078 -0.80899 -0.66008 -0.61843 - Alpha occ. eigenvalues -- -0.51259 -0.50243 -0.49601 -0.48819 -0.43939 - Alpha occ. eigenvalues -- -0.43037 -0.39954 -0.31116 -0.29347 -0.23427 - Alpha virt. eigenvalues -- -0.08736 -0.03353 0.03406 0.06405 0.06963 - Alpha virt. eigenvalues -- 0.09422 0.12426 0.18775 0.25579 0.27311 - Alpha virt. eigenvalues -- 0.27961 0.30251 0.31828 0.40027 0.40944 - Alpha virt. eigenvalues -- 0.49381 0.51500 0.54020 0.54265 0.56190 - Alpha virt. eigenvalues -- 0.57430 0.62527 0.64172 0.66407 0.71365 - Alpha virt. eigenvalues -- 0.77331 0.79127 0.79623 0.83692 0.85243 - Alpha virt. eigenvalues -- 0.88966 0.95729 0.99877 1.04427 1.17379 - Alpha virt. eigenvalues -- 1.19763 1.31185 1.38855 1.41112 1.41795 - Alpha virt. eigenvalues -- 1.45126 1.46269 1.49264 1.51806 1.54300 - Alpha virt. eigenvalues -- 1.64032 1.66828 1.71447 1.74562 1.79817 - Alpha virt. eigenvalues -- 1.84131 1.88557 1.91358 1.98255 2.02423 - Alpha virt. eigenvalues -- 2.06907 2.17249 2.24393 2.28977 2.29464 - Alpha virt. eigenvalues -- 2.39389 2.40274 2.42521 2.45193 2.47306 - Alpha virt. eigenvalues -- 2.53851 2.56890 2.64604 2.66437 2.70736 - Alpha virt. eigenvalues -- 2.80150 2.81362 2.84200 2.87919 3.05171 - Alpha virt. eigenvalues -- 3.06976 3.14613 3.18450 3.29725 3.37032 - Alpha virt. eigenvalues -- 3.55604 3.66581 3.71941 3.74595 3.77569 - Alpha virt. eigenvalues -- 3.78951 4.04694 4.11035 4.40108 4.83573 - Alpha virt. eigenvalues -- 4.86165 4.86551 4.95864 5.40646 6.00124 - Alpha virt. eigenvalues -- 23.75035 23.88557 35.33457 49.81275 49.91726 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 O 8.396981 0.026666 -0.097996 0.010048 -0.015467 -0.043274 - 2 N 0.026666 6.551770 0.235864 0.108747 -0.036439 0.014312 - 3 O -0.097996 0.235864 8.111441 -0.013522 0.001003 -0.001927 - 4 C 0.010048 0.108747 -0.013522 4.964687 0.334648 0.386099 - 5 C -0.015467 -0.036439 0.001003 0.334648 4.852660 -0.024258 - 6 H -0.043274 0.014312 -0.001927 0.386099 -0.024258 0.554323 - 7 H 0.009925 -0.044673 0.007114 0.381649 -0.025582 -0.047528 - 8 H -0.005683 0.011168 -0.001118 -0.030784 0.400906 0.008393 - 9 H 0.000744 0.002893 -0.000059 -0.033045 0.377133 -0.000692 - 10 H 0.012354 -0.006156 0.000319 -0.029693 0.399988 -0.010463 - 7 8 9 10 - 1 O 0.009925 -0.005683 0.000744 0.012354 - 2 N -0.044673 0.011168 0.002893 -0.006156 - 3 O 0.007114 -0.001118 -0.000059 0.000319 - 4 C 0.381649 -0.030784 -0.033045 -0.029693 - 5 C -0.025582 0.400906 0.377133 0.399988 - 6 H -0.047528 0.008393 -0.000692 -0.010463 - 7 H 0.561483 -0.011095 -0.001707 0.007795 - 8 H -0.011095 0.539733 -0.022297 -0.028802 - 9 H -0.001707 -0.022297 0.569439 -0.019724 - 10 H 0.007795 -0.028802 -0.019724 0.525910 - Mulliken charges: - 1 - 1 O -0.294298 - 2 N 0.135849 - 3 O -0.241120 - 4 C -0.078834 - 5 C -0.264593 - 6 H 0.165015 - 7 H 0.162617 - 8 H 0.139579 - 9 H 0.127314 - 10 H 0.148471 - Sum of Mulliken charges = -0.00000 - Mulliken charges with hydrogens summed into heavy atoms: - 1 - 1 O -0.294298 - 2 N 0.135849 - 3 O -0.241120 - 4 C 0.248798 - 5 C 0.150771 - APT charges: - 1 - 1 O -0.117188 - 2 N -0.340883 - 3 O 0.154705 - 4 C -0.580584 - 5 C -1.014670 - 6 H 0.397446 - 7 H 0.355600 - 8 H 0.297239 - 9 H 0.521707 - 10 H 0.326629 - Sum of APT charges = -0.00000 - APT charges with hydrogens summed into heavy atoms: - 1 - 1 O -0.117188 - 2 N -0.340883 - 3 O 0.154705 - 4 C 0.172461 - 5 C 0.130905 - Electronic spatial extent (au): = 448.1216 - Charge= 0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -4.3295 Y= -0.7732 Z= 1.1612 Tot= 4.5487 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -30.9338 YY= -31.4030 ZZ= -27.4439 - XY= 0.4253 XZ= -0.6074 YZ= 0.6035 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= -1.0069 YY= -1.4761 ZZ= 2.4830 - XY= 0.4253 XZ= -0.6074 YZ= 0.6035 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= -7.0311 YYY= -0.5147 ZZZ= 0.4253 XYY= -0.5381 - XXY= 2.6208 XXZ= 0.3027 XZZ= 2.3815 YZZ= 0.1855 - YYZ= 0.8424 XYZ= 0.0984 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -398.0666 YYYY= -90.8372 ZZZZ= -68.8230 XXXY= 4.2509 - XXXZ= -3.7130 YYYX= -3.8231 YYYZ= 1.3191 ZZZX= -1.5531 - ZZZY= -1.7916 XXYY= -83.1250 XXZZ= -74.5336 YYZZ= -24.2847 - XXYZ= -0.1005 YYXZ= -0.2362 ZZXY= -1.8425 - N-N= 1.767247701482D+02 E-N=-1.020889398803D+03 KE= 2.835294734593D+02 - Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 - Approx polarizability: 104.365 -18.538 66.871 -10.327 -3.062 44.511 - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Mon Sep 20 08:37:22 2021, MaxMem= 1879048192 cpu: 0.6 elap: 0.1 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral second derivatives. - Leave Link 701 at Mon Sep 20 08:37:23 2021, MaxMem= 1879048192 cpu: 1.7 elap: 0.2 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Sep 20 08:37:23 2021, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral second derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 100147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 100147 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Sep 20 08:37:33 2021, MaxMem= 1879048192 cpu: 81.8 elap: 10.3 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) - Dipole =-1.70335382D+00-3.04209438D-01 4.56838569D-01 - Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 - 0.00000000D+00 0.00000000D+00 0.00000000D+00 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000896636 0.001694801 -0.018353671 - 2 7 -0.007639710 -0.000839496 0.012382903 - 3 8 0.014669518 -0.005817858 0.002710375 - 4 6 -0.003619509 0.012229210 0.004288064 - 5 6 -0.003482030 -0.003641507 0.000018517 - 6 1 0.000611713 -0.004397402 0.003921566 - 7 1 -0.001796110 -0.002102877 -0.005145276 - 8 1 -0.000701696 0.003334012 -0.003360298 - 9 1 0.001899231 -0.002348723 -0.000830257 - 10 1 0.000955228 0.001889840 0.004368078 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.018353671 RMS 0.006167777 - Force constants in Cartesian coordinates: - 1 2 3 4 5 - 1 0.955018D-01 - 2 -0.302117D-01 -0.723938D-02 - 3 0.860593D-01 -0.106678D+00 0.470090D+00 - 4 -0.573998D-01 -0.417244D-02 -0.173005D-01 0.734403D+00 - 5 -0.178669D-01 0.577068D-01 0.806414D-01 -0.232446D+00 0.572140D-01 - 6 0.580696D-01 -0.207488D-01 -0.464188D+00 -0.102477D-01 0.319151D-01 - 7 -0.202283D-01 0.155374D-01 -0.880270D-01 -0.650568D+00 0.241500D+00 - 8 0.313908D-01 -0.204789D-01 0.363844D-01 0.227471D+00 -0.845109D-01 - 9 -0.111840D+00 0.621146D-01 0.453101D-02 -0.239613D-01 -0.540206D-02 - 10 -0.569755D-02 0.116943D-01 0.952450D-02 -0.201447D-01 -0.171006D-01 - 11 0.197592D-02 -0.220135D-01 0.594705D-03 -0.255766D-02 -0.171787D-01 - 12 -0.453521D-01 0.780614D-01 -0.136310D-01 0.496356D-01 -0.103274D+00 - 13 -0.898357D-02 0.251329D-03 0.386742D-02 -0.119966D-01 0.646061D-03 - 14 0.564932D-02 0.175781D-02 -0.364134D-02 0.836583D-02 0.149402D-03 - 15 0.394669D-02 -0.179466D-02 -0.292156D-02 0.469038D-02 0.115581D-02 - 16 -0.123385D-01 0.224463D-01 0.327291D-02 0.994049D-02 -0.863570D-02 - 17 0.135326D-01 -0.203734D-01 -0.589537D-02 -0.518302D-02 0.882223D-02 - 18 0.770269D-02 -0.162761D-01 0.244638D-02 -0.391276D-02 0.375941D-02 - 19 0.721944D-02 -0.137568D-01 0.142854D-02 -0.439695D-02 0.348358D-01 - 20 -0.367935D-02 0.985407D-02 -0.148881D-02 0.734076D-02 -0.263452D-01 - 21 -0.226839D-02 0.406107D-02 0.117465D-02 0.484225D-02 -0.780653D-02 - 22 0.994444D-03 -0.947118D-03 -0.128653D-02 0.312811D-03 0.101326D-02 - 23 -0.521103D-03 0.104859D-02 -0.919374D-03 0.163995D-02 0.938472D-03 - 24 -0.263081D-03 0.716637D-03 0.661537D-03 -0.269644D-03 -0.159367D-02 - 25 0.737931D-04 -0.108813D-02 0.822322D-03 -0.603928D-03 -0.198270D-02 - 26 -0.133842D-02 0.253217D-03 0.825422D-03 -0.728723D-03 0.164974D-02 - 27 0.223425D-02 0.331269D-03 0.115281D-02 -0.252013D-02 0.214657D-04 - 28 0.858102D-03 0.246877D-03 0.163896D-02 0.453450D-03 0.363419D-04 - 29 0.106876D-02 -0.515442D-03 0.176915D-03 0.270529D-03 0.155417D-02 - 30 0.171064D-02 0.212583D-03 0.684395D-03 -0.956131D-03 0.582773D-03 - 6 7 8 9 10 - 6 0.419949D+00 - 7 -0.746255D-01 0.674081D+00 - 8 0.291384D-01 -0.260504D+00 0.998523D-01 - 9 -0.764517D-01 0.150535D+00 -0.721194D-01 0.110627D+00 - 10 0.215436D-01 0.147576D-01 0.134677D-04 -0.143695D-01 0.355872D+00 - 11 -0.374712D-01 -0.539032D-02 0.784221D-02 0.177086D-01 0.163821D+00 - 12 0.123549D+00 0.530727D-02 0.865380D-02 -0.412477D-01 0.817228D-01 - 13 0.190462D-02 -0.607371D-02 0.331372D-02 -0.153223D-03 -0.171816D+00 - 14 0.320613D-03 0.545336D-02 -0.214726D-02 -0.208466D-03 -0.911022D-01 - 15 0.133535D-02 0.235219D-02 -0.139989D-02 -0.483061D-03 0.221802D-02 - 16 0.164009D-01 -0.227581D-02 0.211413D-03 -0.626463D-02 -0.502672D-01 - 17 -0.112793D-01 0.979485D-03 -0.115132D-02 0.387430D-02 -0.135616D-01 - 18 -0.849052D-02 0.163415D-02 -0.407436D-03 0.387849D-02 -0.377678D-02 - 19 -0.100802D-01 -0.789678D-02 -0.232651D-02 0.595155D-02 -0.884388D-01 - 20 0.639431D-02 0.572514D-02 0.173565D-03 -0.514773D-02 -0.490297D-01 - 21 0.884583D-02 0.241891D-02 -0.616786D-03 -0.285140D-02 -0.101118D+00 - 22 -0.365806D-03 -0.630410D-03 -0.609863D-04 -0.496837D-04 0.130809D-02 - 23 0.199736D-02 -0.696761D-03 -0.126989D-03 -0.825262D-03 0.291433D-02 - 24 0.116428D-03 -0.193218D-05 0.398096D-03 0.162119D-03 0.178425D-02 - 25 -0.133639D-02 -0.221227D-02 0.120844D-02 0.128459D-03 -0.231684D-01 - 26 0.412278D-03 -0.204536D-02 0.641916D-03 -0.388290D-03 -0.511273D-02 - 27 -0.286642D-02 0.966954D-04 0.179177D-03 0.127579D-02 0.237429D-02 - 28 -0.126304D-02 0.104598D-02 -0.717210D-03 0.233809D-04 -0.124053D-01 - 29 -0.678821D-03 -0.559470D-03 -0.945648D-04 0.393719D-03 -0.253666D-02 - 30 -0.179883D-02 0.310560D-03 -0.210316D-03 0.559459D-03 0.971426D-04 - 11 12 13 14 15 - 11 0.411669D+00 - 12 -0.692707D-01 0.462904D+00 - 13 -0.868278D-01 0.282674D-02 0.479395D+00 - 14 -0.126874D+00 0.130326D-01 -0.572452D-03 0.547273D+00 - 15 0.140014D-01 -0.836654D-01 0.180830D-01 -0.834013D-02 0.562153D+00 - 16 -0.829565D-02 -0.187213D-01 0.367104D-02 -0.204499D-01 0.208546D-01 - 17 -0.171120D+00 0.148889D+00 0.262973D-03 -0.582535D-02 0.101127D-01 - 18 0.136800D+00 -0.191401D+00 -0.885222D-03 -0.300166D-03 0.576070D-03 - 19 -0.444965D-01 -0.805063D-01 -0.693171D-02 -0.100921D-01 -0.258029D-01 - 20 -0.678883D-01 -0.744579D-01 -0.511731D-02 -0.157530D-02 -0.111959D-01 - 21 -0.631477D-01 -0.256024D+00 0.261018D-02 0.391599D-02 0.742882D-02 - 22 -0.236783D-01 0.249743D-01 -0.488431D-01 0.167683D-01 -0.192686D-01 - 23 -0.147459D-01 0.115240D-01 0.119170D-01 -0.177776D+00 0.125033D+00 - 24 0.171455D-02 -0.234054D-02 -0.165496D-01 0.126051D+00 -0.175346D+00 - 25 0.186208D-01 0.838216D-02 -0.168318D+00 0.111272D+00 0.482641D-01 - 26 0.873159D-02 0.335653D-02 0.105021D+00 -0.143788D+00 -0.409696D-01 - 27 -0.209354D-02 -0.271913D-02 0.476007D-01 -0.417640D-01 -0.602455D-01 - 28 -0.131717D-01 -0.282692D-01 -0.601028D-01 -0.252920D-01 -0.553373D-01 - 29 -0.842332D-02 -0.165151D-01 -0.288945D-01 -0.911957D-01 -0.866025D-01 - 30 0.116353D-02 0.457585D-02 -0.593046D-01 -0.890664D-01 -0.248832D+00 - 16 17 18 19 20 - 16 0.478428D-01 - 17 0.100519D-01 0.179073D+00 - 18 -0.255274D-02 -0.141026D+00 0.206112D+00 - 19 0.618238D-02 -0.339044D-02 0.109468D-02 0.975673D-01 - 20 0.637956D-02 0.100137D-01 0.180438D-01 0.408106D-01 0.757940D-01 - 21 -0.116839D-01 -0.582654D-02 -0.155453D-01 0.104800D+00 0.687391D-01 - 22 -0.425050D-02 -0.307580D-02 -0.322162D-03 0.161933D-03 0.139693D-02 - 23 -0.327892D-02 0.295246D-03 -0.518576D-03 0.805113D-03 0.286800D-04 - 24 -0.404196D-03 0.583536D-03 0.142580D-02 0.885538D-03 -0.777139D-03 - 25 0.982394D-03 -0.816621D-03 0.334421D-03 0.794732D-03 -0.689672D-03 - 26 0.967319D-03 0.718064D-04 0.268113D-03 0.609633D-03 0.223329D-03 - 27 -0.579473D-03 0.732800D-03 0.197804D-03 0.602722D-03 -0.328533D-03 - 28 0.512973D-03 0.120041D-02 0.683720D-03 -0.426154D-02 -0.313696D-02 - 29 0.603636D-03 0.193680D-03 -0.343855D-03 -0.299862D-02 -0.278447D-03 - 30 -0.322140D-03 -0.165794D-03 0.800914D-03 0.162600D-02 0.218837D-03 - 21 22 23 24 25 - 21 0.255716D+00 - 22 0.601988D-04 0.537410D-01 - 23 -0.242024D-03 -0.128931D-01 0.192726D+00 - 24 0.605100D-03 0.170423D-01 -0.139689D+00 0.184649D+00 - 25 -0.954863D-03 -0.142107D-02 0.838549D-03 -0.137689D-03 0.187195D+00 - 26 -0.469773D-03 0.151940D-01 -0.134476D-01 -0.750161D-02 -0.121783D+00 - 27 -0.235451D-03 -0.162261D-01 0.127000D-01 0.685007D-02 -0.540193D-01 - 28 0.129351D-02 -0.137313D-02 -0.725059D-03 -0.208589D-02 0.667801D-02 - 29 0.139319D-02 0.628285D-02 0.110595D-01 0.200969D-01 -0.557951D-02 - 30 0.885717D-03 -0.455788D-02 -0.906016D-02 -0.167840D-01 -0.148318D-02 - 26 27 28 29 30 - 26 0.154320D+00 - 27 0.468956D-01 0.629623D-01 - 28 0.921629D-02 0.204363D-01 0.685943D-01 - 29 -0.865584D-02 -0.166742D-01 0.323430D-01 0.963560D-01 - 30 -0.242875D-02 -0.637227D-02 0.628796D-01 0.987537D-01 0.266281D+00 - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Leave Link 716 at Mon Sep 20 08:37:33 2021, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Red2BG is reusing G-inverse. - Internal Forces: Max 0.016005409 RMS 0.003966231 - Search for a saddle point. - Step number 1 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Second derivative matrix not updated -- analytic derivatives used. - ITU= 0 - Eigenvalues --- -0.23872 0.00114 0.00266 0.01612 0.02349 - Eigenvalues --- 0.03391 0.03762 0.04683 0.06624 0.07949 - Eigenvalues --- 0.08902 0.10688 0.12486 0.14650 0.15905 - Eigenvalues --- 0.26859 0.31197 0.32479 0.32860 0.33193 - Eigenvalues --- 0.33642 0.34122 0.39576 0.84267 - Eigenvectors required to have negative eigenvalues: - R2 R4 A3 A5 A7 - 1 0.57864 -0.51721 -0.27627 0.26382 -0.25880 - A6 A2 R1 D1 D3 - 1 0.23805 -0.20959 -0.14623 0.12376 0.08533 - RFO step: Lambda0=1.307238149D-05 Lambda=-2.53840198D-03. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.212 - Iteration 1 RMS(Cart)= 0.00724160 RMS(Int)= 0.00008233 - Iteration 2 RMS(Cart)= 0.00007902 RMS(Int)= 0.00003393 - Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003393 - ITry= 1 IFail=0 DXMaxC= 2.49D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.41635 0.01411 0.00000 0.00529 0.00528 2.42163 - R2 3.78486 0.00572 0.00000 0.03004 0.02999 3.81486 - R3 2.24813 0.01601 0.00000 0.00352 0.00352 2.25165 - R4 3.71066 0.00463 0.00000 0.02976 0.02981 3.74047 - R5 2.80446 0.00154 0.00000 -0.00083 -0.00083 2.80364 - R6 2.06650 -0.00587 0.00000 -0.00468 -0.00468 2.06181 - R7 2.06786 -0.00581 0.00000 -0.00468 -0.00468 2.06318 - R8 2.07252 -0.00477 0.00000 -0.00303 -0.00303 2.06949 - R9 2.08717 -0.00309 0.00000 -0.00151 -0.00151 2.08567 - R10 2.07238 -0.00484 0.00000 -0.00318 -0.00318 2.06920 - A1 2.07970 0.00021 0.00000 -0.00271 -0.00285 2.07686 - A2 2.67077 0.00100 0.00000 0.01696 0.01691 2.68767 - A3 1.82701 0.00032 0.00000 -0.00509 -0.00515 1.82187 - A4 1.45878 -0.00188 0.00000 -0.00563 -0.00560 1.45318 - A5 2.09408 0.00057 0.00000 -0.00621 -0.00617 2.08792 - A6 1.82562 -0.00042 0.00000 -0.00207 -0.00203 1.82359 - A7 2.02055 0.00101 0.00000 -0.01047 -0.01048 2.01007 - A8 1.54981 -0.00133 0.00000 -0.00514 -0.00517 1.54464 - A9 2.02616 0.00031 0.00000 0.00427 0.00422 2.03038 - A10 2.03049 0.00047 0.00000 0.00338 0.00334 2.03383 - A11 1.95519 -0.00033 0.00000 0.00578 0.00572 1.96091 - A12 1.95367 0.00034 0.00000 0.00046 0.00046 1.95413 - A13 1.87072 0.00057 0.00000 -0.00042 -0.00042 1.87030 - A14 1.93771 0.00030 0.00000 0.00097 0.00097 1.93868 - A15 1.89654 -0.00045 0.00000 -0.00125 -0.00125 1.89529 - A16 1.91518 -0.00035 0.00000 0.00050 0.00050 1.91568 - A17 1.88792 -0.00043 0.00000 -0.00037 -0.00037 1.88755 - D1 -2.50561 0.00015 0.00000 0.00571 0.00575 -2.49986 - D2 1.52471 -0.00066 0.00000 0.00939 0.00938 1.53409 - D3 -0.46456 0.00021 0.00000 0.00754 0.00756 -0.45700 - D4 1.51154 0.00163 0.00000 -0.00286 -0.00284 1.50870 - D5 -2.69372 0.00164 0.00000 -0.00439 -0.00437 -2.69809 - D6 -0.63529 0.00162 0.00000 -0.00455 -0.00453 -0.63982 - D7 0.83247 -0.00150 0.00000 0.00189 0.00187 0.83434 - D8 2.91039 -0.00150 0.00000 0.00036 0.00035 2.91074 - D9 -1.31436 -0.00151 0.00000 0.00020 0.00018 -1.31418 - D10 3.08196 -0.00028 0.00000 -0.01067 -0.01069 3.07127 - D11 -1.12330 -0.00027 0.00000 -0.01220 -0.01222 -1.13552 - D12 0.93513 -0.00028 0.00000 -0.01236 -0.01238 0.92275 - D13 -0.84327 0.00012 0.00000 0.00788 0.00789 -0.83538 - D14 1.23465 0.00012 0.00000 0.00635 0.00637 1.24101 - D15 -2.99011 0.00011 0.00000 0.00619 0.00621 -2.98390 - Item Value Threshold Converged? - Maximum Force 0.016005 0.000015 NO - RMS Force 0.003966 0.000010 NO - Maximum Displacement 0.024937 0.000060 NO - RMS Displacement 0.007244 0.000040 NO - Predicted change in Energy=-4.823044D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Sep 20 08:37:33 2021, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.100599 -0.198798 -1.230053 - 2 7 0 1.410347 -0.511859 -0.026631 - 3 8 0 2.499505 -0.940389 0.196587 - 4 6 0 -0.021392 0.850777 0.079458 - 5 6 0 -1.273297 0.064609 0.205162 - 6 1 0 -0.001593 1.606834 -0.706930 - 7 1 0 0.426131 1.207115 1.009376 - 8 1 0 -1.190577 -0.718368 0.966354 - 9 1 0 -2.069627 0.766489 0.507400 - 10 1 0 -1.556906 -0.380334 -0.754295 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 N 1.281474 0.000000 - 3 O 2.131244 1.191524 0.000000 - 4 C 2.018735 1.979371 3.094660 0.000000 - 5 C 2.786504 2.754631 3.904374 1.483620 0.000000 - 6 H 2.179172 2.635383 3.682415 1.091064 2.197180 - 7 H 2.728835 2.235367 3.093748 1.091788 2.200031 - 8 H 3.216153 2.791679 3.776048 2.148439 1.095129 - 9 H 3.741771 3.745609 4.887434 2.094160 1.103686 - 10 H 2.705852 3.058004 4.203845 2.137424 1.094973 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.813403 0.000000 - 8 H 3.101632 2.514573 0.000000 - 9 H 2.541170 2.583591 1.785544 0.000000 - 10 H 2.523902 3.092405 1.791395 1.780437 0.000000 - Stoichiometry C2H5NO2 - Framework group C1[X(C2H5NO2)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 6.55D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 0.524598 1.026254 -0.226299 - 2 7 0 0.824203 -0.209320 -0.065771 - 3 8 0 1.972499 -0.523484 -0.016315 - 4 6 0 -0.982944 0.052579 0.698126 - 5 6 0 -1.907774 -0.322103 -0.399795 - 6 1 0 -1.153393 1.024310 1.164072 - 7 1 0 -0.754848 -0.724623 1.430198 - 8 1 0 -1.630032 -1.275305 -0.861937 - 9 1 0 -2.913594 -0.425413 0.042672 - 10 1 0 -1.950018 0.461259 -1.163683 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.3616623 3.1263692 2.9002811 - Leave Link 202 at Mon Sep 20 08:37:33 2021, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 125 symmetry adapted cartesian basis functions of A symmetry. - There are 120 symmetry adapted basis functions of A symmetry. - 120 basis functions, 200 primitive gaussians, 125 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 176.2610107615 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Mon Sep 20 08:37:33 2021, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 120 RedAO= T EigKep= 3.02D-03 NBF= 120 - NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 125 125 125 125 125 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Mon Sep 20 08:37:33 2021, MaxMem= 1879048192 cpu: 0.9 elap: 0.1 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Sep 20 08:37:33 2021, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 0.999999 0.001167 0.000999 0.000061 Ang= 0.18 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -284.349433190014 - Leave Link 401 at Mon Sep 20 08:37:34 2021, MaxMem= 1879048192 cpu: 2.6 elap: 0.3 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) - Keep R1 ints in memory in canonical form, NReq=33970429. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 1879048192 LenX= 1852657101 LenY= 1852641035 - Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -284.306610470107 - DIIS: error= 7.77D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -284.306610470107 IErMin= 1 ErrMin= 7.77D-04 - ErrMax= 7.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-04 BMatP= 1.53D-04 - IDIUse=3 WtCom= 9.92D-01 WtEn= 7.77D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.567 Goal= None Shift= 0.000 - RMSDP=1.61D-04 MaxDP=2.17D-03 OVMax= 9.89D-03 - - Cycle 2 Pass 0 IDiag 1: - E= -284.306881724238 Delta-E= -0.000271254131 Rises=F Damp=F - DIIS: error= 1.89D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -284.306881724238 IErMin= 2 ErrMin= 1.89D-04 - ErrMax= 1.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-05 BMatP= 1.53D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.89D-03 - Coeff-Com: 0.211D-01 0.979D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.211D-01 0.979D+00 - Gap= 0.145 Goal= None Shift= 0.000 - RMSDP=5.51D-05 MaxDP=8.42D-04 DE=-2.71D-04 OVMax= 3.23D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -284.306860068586 Delta-E= 0.000021655653 Rises=F Damp=F - DIIS: error= 6.26D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -284.306881724238 IErMin= 2 ErrMin= 1.89D-04 - ErrMax= 6.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-05 BMatP= 1.14D-05 - IDIUse=3 WtCom= 2.86D-01 WtEn= 7.14D-01 - Coeff-Com: -0.503D-01 0.722D+00 0.328D+00 - Coeff-En: 0.000D+00 0.723D+00 0.277D+00 - Coeff: -0.144D-01 0.723D+00 0.291D+00 - Gap= 0.145 Goal= None Shift= 0.000 - RMSDP=3.92D-05 MaxDP=7.53D-04 DE= 2.17D-05 OVMax= 2.67D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -284.306893186782 Delta-E= -0.000033118197 Rises=F Damp=F - DIIS: error= 1.40D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -284.306893186782 IErMin= 4 ErrMin= 1.40D-04 - ErrMax= 1.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-06 BMatP= 1.14D-05 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03 - Coeff-Com: -0.359D-01 0.364D+00 0.206D+00 0.466D+00 - Coeff-En: 0.000D+00 0.000D+00 0.566D-02 0.994D+00 - Coeff: -0.359D-01 0.364D+00 0.205D+00 0.467D+00 - Gap= 0.145 Goal= None Shift= 0.000 - RMSDP=1.68D-05 MaxDP=2.70D-04 DE=-3.31D-05 OVMax= 1.34D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -284.306895201632 Delta-E= -0.000002014849 Rises=F Damp=F - DIIS: error= 6.35D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -284.306895201632 IErMin= 5 ErrMin= 6.35D-05 - ErrMax= 6.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.64D-07 BMatP= 2.81D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.866D-02 0.496D-01 0.444D-01 0.348D+00 0.567D+00 - Coeff: -0.866D-02 0.496D-01 0.444D-01 0.348D+00 0.567D+00 - Gap= 0.145 Goal= None Shift= 0.000 - RMSDP=6.04D-06 MaxDP=1.17D-04 DE=-2.01D-06 OVMax= 4.16D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 6 Pass 1 IDiag 1: - E= -284.306908876965 Delta-E= -0.000013675333 Rises=F Damp=F - DIIS: error= 1.26D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -284.306908876965 IErMin= 1 ErrMin= 1.26D-05 - ErrMax= 1.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-08 BMatP= 2.57D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.145 Goal= None Shift= 0.000 - RMSDP=6.04D-06 MaxDP=1.17D-04 DE=-1.37D-05 OVMax= 1.95D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -284.306908851220 Delta-E= 0.000000025745 Rises=F Damp=F - DIIS: error= 3.42D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -284.306908876965 IErMin= 1 ErrMin= 1.26D-05 - ErrMax= 3.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.15D-08 BMatP= 2.57D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.666D+00 0.334D+00 - Coeff: 0.666D+00 0.334D+00 - Gap= 0.145 Goal= None Shift= 0.000 - RMSDP=1.58D-06 MaxDP=2.85D-05 DE= 2.57D-08 OVMax= 7.62D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -284.306908913917 Delta-E= -0.000000062697 Rises=F Damp=F - DIIS: error= 6.25D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -284.306908913917 IErMin= 3 ErrMin= 6.25D-06 - ErrMax= 6.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-09 BMatP= 2.57D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.311D+00 0.207D+00 0.482D+00 - Coeff: 0.311D+00 0.207D+00 0.482D+00 - Gap= 0.145 Goal= None Shift= 0.000 - RMSDP=5.96D-07 MaxDP=8.40D-06 DE=-6.27D-08 OVMax= 3.57D-05 - - Cycle 9 Pass 1 IDiag 1: - E= -284.306908916628 Delta-E= -0.000000002711 Rises=F Damp=F - DIIS: error= 4.27D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -284.306908916628 IErMin= 4 ErrMin= 4.27D-06 - ErrMax= 4.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-09 BMatP= 4.91D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.441D-01 0.593D-01 0.389D+00 0.508D+00 - Coeff: 0.441D-01 0.593D-01 0.389D+00 0.508D+00 - Gap= 0.145 Goal= None Shift= 0.000 - RMSDP=5.23D-07 MaxDP=7.76D-06 DE=-2.71D-09 OVMax= 4.17D-05 - - Cycle 10 Pass 1 IDiag 1: - E= -284.306908918065 Delta-E= -0.000000001437 Rises=F Damp=F - DIIS: error= 2.50D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -284.306908918065 IErMin= 5 ErrMin= 2.50D-06 - ErrMax= 2.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 2.21D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.913D-01-0.412D-01 0.103D+00 0.477D+00 0.552D+00 - Coeff: -0.913D-01-0.412D-01 0.103D+00 0.477D+00 0.552D+00 - Gap= 0.145 Goal= None Shift= 0.000 - RMSDP=2.46D-07 MaxDP=3.26D-06 DE=-1.44D-09 OVMax= 1.77D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -284.306908919006 Delta-E= -0.000000000941 Rises=F Damp=F - DIIS: error= 5.01D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -284.306908919006 IErMin= 6 ErrMin= 5.01D-07 - ErrMax= 5.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-11 BMatP= 1.11D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.436D-01-0.255D-01 0.577D-02 0.186D+00 0.252D+00 0.625D+00 - Coeff: -0.436D-01-0.255D-01 0.577D-02 0.186D+00 0.252D+00 0.625D+00 - Gap= 0.145 Goal= None Shift= 0.000 - RMSDP=4.86D-08 MaxDP=1.03D-06 DE=-9.41D-10 OVMax= 3.25D-06 - - Cycle 12 Pass 1 IDiag 1: - E= -284.306908919031 Delta-E= -0.000000000025 Rises=F Damp=F - DIIS: error= 1.35D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -284.306908919031 IErMin= 7 ErrMin= 1.35D-07 - ErrMax= 1.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-12 BMatP= 2.71D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.161D-01-0.110D-01-0.596D-02 0.646D-01 0.880D-01 0.320D+00 - Coeff-Com: 0.560D+00 - Coeff: -0.161D-01-0.110D-01-0.596D-02 0.646D-01 0.880D-01 0.320D+00 - Coeff: 0.560D+00 - Gap= 0.145 Goal= None Shift= 0.000 - RMSDP=1.90D-08 MaxDP=2.68D-07 DE=-2.53D-11 OVMax= 1.35D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -284.306908919035 Delta-E= -0.000000000004 Rises=F Damp=F - DIIS: error= 6.06D-08 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -284.306908919035 IErMin= 8 ErrMin= 6.06D-08 - ErrMax= 6.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.28D-13 BMatP= 3.10D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.102D-02-0.445D-03-0.655D-02-0.755D-02-0.145D-01 0.276D-01 - Coeff-Com: 0.324D+00 0.676D+00 - Coeff: 0.102D-02-0.445D-03-0.655D-02-0.755D-02-0.145D-01 0.276D-01 - Coeff: 0.324D+00 0.676D+00 - Gap= 0.145 Goal= None Shift= 0.000 - RMSDP=7.03D-09 MaxDP=1.29D-07 DE=-3.58D-12 OVMax= 3.27D-07 - - SCF Done: E(RB3LYP) = -284.306908919 A.U. after 13 cycles - NFock= 13 Conv=0.70D-08 -V/T= 2.0028 - KE= 2.835187586097D+02 PE=-1.019979134296D+03 EE= 2.758924560053D+02 - Leave Link 502 at Mon Sep 20 08:37:36 2021, MaxMem= 1879048192 cpu: 18.2 elap: 2.7 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Mon Sep 20 08:37:36 2021, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Mon Sep 20 08:37:36 2021, MaxMem= 1879048192 cpu: 1.5 elap: 0.2 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Sep 20 08:37:37 2021, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Sep 20 08:37:37 2021, MaxMem= 1879048192 cpu: 6.7 elap: 0.9 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) - Dipole =-1.73221331D+00-3.08866992D-01 4.65171251D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000713886 0.001255354 -0.014555069 - 2 7 -0.005821073 -0.000493513 0.009831390 - 3 8 0.011540635 -0.004791625 0.002109610 - 4 6 -0.003089655 0.009836108 0.003462137 - 5 6 -0.002711584 -0.002920961 -0.000000652 - 6 1 0.000490506 -0.003487666 0.003060681 - 7 1 -0.001378457 -0.001676092 -0.004058825 - 8 1 -0.000561329 0.002624860 -0.002652684 - 9 1 0.001509680 -0.001849694 -0.000641555 - 10 1 0.000735163 0.001503228 0.003444967 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.014555069 RMS 0.004890331 - Leave Link 716 at Mon Sep 20 08:37:37 2021, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.012667602 RMS 0.003143747 - Search for a saddle point. - Step number 2 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 - ITU= 0 0 - Eigenvalues --- -0.23876 0.00114 0.00269 0.01603 0.02341 - Eigenvalues --- 0.03391 0.03762 0.04683 0.06608 0.07949 - Eigenvalues --- 0.08897 0.10687 0.12486 0.14649 0.15905 - Eigenvalues --- 0.26861 0.31197 0.32481 0.32860 0.33193 - Eigenvalues --- 0.33642 0.34128 0.39553 0.84240 - Eigenvectors required to have negative eigenvalues: - R2 R4 A3 A5 A7 - 1 0.57386 -0.51781 -0.27856 0.26453 -0.25978 - A6 A2 R1 D1 D3 - 1 0.24069 -0.21313 -0.14471 0.12473 0.08455 - RFO step: Lambda0=9.157472889D-06 Lambda=-1.71760093D-03. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.241 - Iteration 1 RMS(Cart)= 0.00740431 RMS(Int)= 0.00011059 - Iteration 2 RMS(Cart)= 0.00009660 RMS(Int)= 0.00004092 - Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004092 - ITry= 1 IFail=0 DXMaxC= 2.69D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.42163 0.01120 0.00000 0.00469 0.00469 2.42632 - R2 3.81486 0.00456 0.00000 0.02967 0.02960 3.84446 - R3 2.25165 0.01267 0.00000 0.00322 0.00322 2.25487 - R4 3.74047 0.00379 0.00000 0.02971 0.02977 3.77024 - R5 2.80364 0.00122 0.00000 -0.00091 -0.00091 2.80272 - R6 2.06181 -0.00461 0.00000 -0.00424 -0.00424 2.05757 - R7 2.06318 -0.00457 0.00000 -0.00426 -0.00426 2.05892 - R8 2.06949 -0.00376 0.00000 -0.00271 -0.00271 2.06678 - R9 2.08567 -0.00244 0.00000 -0.00130 -0.00130 2.08437 - R10 2.06920 -0.00382 0.00000 -0.00286 -0.00286 2.06634 - A1 2.07686 0.00018 0.00000 -0.00272 -0.00289 2.07396 - A2 2.68767 0.00083 0.00000 0.01824 0.01818 2.70585 - A3 1.82187 0.00026 0.00000 -0.00500 -0.00506 1.81680 - A4 1.45318 -0.00150 0.00000 -0.00566 -0.00563 1.44755 - A5 2.08792 0.00043 0.00000 -0.00639 -0.00633 2.08158 - A6 1.82359 -0.00033 0.00000 -0.00226 -0.00221 1.82138 - A7 2.01007 0.00078 0.00000 -0.01038 -0.01039 1.99968 - A8 1.54464 -0.00107 0.00000 -0.00508 -0.00512 1.53952 - A9 2.03038 0.00026 0.00000 0.00410 0.00404 2.03442 - A10 2.03383 0.00038 0.00000 0.00332 0.00328 2.03711 - A11 1.96091 -0.00025 0.00000 0.00577 0.00571 1.96661 - A12 1.95413 0.00027 0.00000 0.00043 0.00043 1.95455 - A13 1.87030 0.00045 0.00000 -0.00045 -0.00045 1.86986 - A14 1.93868 0.00024 0.00000 0.00097 0.00097 1.93965 - A15 1.89529 -0.00036 0.00000 -0.00127 -0.00127 1.89402 - A16 1.91568 -0.00028 0.00000 0.00055 0.00054 1.91622 - A17 1.88755 -0.00034 0.00000 -0.00034 -0.00034 1.88722 - D1 -2.49986 0.00012 0.00000 0.00843 0.00848 -2.49138 - D2 1.53409 -0.00049 0.00000 0.01226 0.01226 1.54635 - D3 -0.45700 0.00019 0.00000 0.01024 0.01025 -0.44674 - D4 1.50870 0.00128 0.00000 -0.00351 -0.00349 1.50521 - D5 -2.69809 0.00128 0.00000 -0.00510 -0.00508 -2.70317 - D6 -0.63982 0.00127 0.00000 -0.00524 -0.00522 -0.64503 - D7 0.83434 -0.00118 0.00000 0.00131 0.00129 0.83563 - D8 2.91074 -0.00118 0.00000 -0.00029 -0.00030 2.91044 - D9 -1.31418 -0.00119 0.00000 -0.00042 -0.00044 -1.31462 - D10 3.07127 -0.00025 0.00000 -0.01141 -0.01143 3.05985 - D11 -1.13552 -0.00025 0.00000 -0.01300 -0.01302 -1.14854 - D12 0.92275 -0.00026 0.00000 -0.01314 -0.01316 0.90960 - D13 -0.83538 0.00012 0.00000 0.00737 0.00739 -0.82800 - D14 1.24101 0.00011 0.00000 0.00578 0.00579 1.24681 - D15 -2.98390 0.00011 0.00000 0.00564 0.00566 -2.97824 - Item Value Threshold Converged? - Maximum Force 0.012668 0.000015 NO - RMS Force 0.003144 0.000010 NO - Maximum Displacement 0.026874 0.000060 NO - RMS Displacement 0.007410 0.000040 NO - Predicted change in Energy=-3.654375D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Sep 20 08:37:37 2021, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.106019 -0.202134 -1.231336 - 2 7 0 1.419714 -0.509229 -0.024758 - 3 8 0 2.505290 -0.954610 0.191925 - 4 6 0 -0.028380 0.859003 0.082405 - 5 6 0 -1.275478 0.065741 0.205616 - 6 1 0 -0.003498 1.607494 -0.707954 - 7 1 0 0.421056 1.212347 1.009894 - 8 1 0 -1.190035 -0.716154 0.965555 - 9 1 0 -2.075240 0.762475 0.508190 - 10 1 0 -1.556258 -0.378857 -0.753109 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 N 1.283956 0.000000 - 3 O 2.133038 1.193227 0.000000 - 4 C 2.034401 1.995124 3.117799 0.000000 - 5 C 2.794300 2.765452 3.916058 1.483138 0.000000 - 6 H 2.186255 2.640607 3.697050 1.088818 2.197622 - 7 H 2.737342 2.243133 3.115896 1.089533 2.199954 - 8 H 3.219070 2.798987 3.782960 2.147211 1.093695 - 9 H 3.751911 3.757123 4.902006 2.092904 1.103000 - 10 H 2.710655 3.066579 4.209603 2.136537 1.093462 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.813116 0.000000 - 8 H 3.099652 2.513304 0.000000 - 9 H 2.546602 2.585650 1.783008 0.000000 - 10 H 2.521645 3.090288 1.789329 1.778442 0.000000 - Stoichiometry C2H5NO2 - Framework group C1[X(C2H5NO2)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 9.01D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 0.529310 1.025373 -0.230709 - 2 7 0 0.829522 -0.210560 -0.054974 - 3 8 0 1.980391 -0.523487 -0.017989 - 4 6 0 -0.997549 0.056003 0.700853 - 5 6 0 -1.911512 -0.323914 -0.403698 - 6 1 0 -1.161785 1.031917 1.154883 - 7 1 0 -0.769199 -0.715860 1.435131 - 8 1 0 -1.630069 -1.278036 -0.858241 - 9 1 0 -2.920421 -0.426580 0.030088 - 10 1 0 -1.948422 0.454855 -1.170390 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.3309419 3.0997700 2.8789017 - Leave Link 202 at Mon Sep 20 08:37:38 2021, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 125 symmetry adapted cartesian basis functions of A symmetry. - There are 120 symmetry adapted basis functions of A symmetry. - 120 basis functions, 200 primitive gaussians, 125 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 175.8167322843 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Mon Sep 20 08:37:38 2021, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 120 RedAO= T EigKep= 3.03D-03 NBF= 120 - NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 125 125 125 125 125 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Mon Sep 20 08:37:38 2021, MaxMem= 1879048192 cpu: 1.2 elap: 0.2 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Sep 20 08:37:38 2021, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.999997 0.002080 0.001041 0.000058 Ang= 0.27 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -284.350595784849 - Leave Link 401 at Mon Sep 20 08:37:38 2021, MaxMem= 1879048192 cpu: 2.9 elap: 0.4 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) - Keep R1 ints in memory in canonical form, NReq=33970429. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 1879048192 LenX= 1852657101 LenY= 1852641035 - Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -284.306947455176 - DIIS: error= 8.51D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -284.306947455176 IErMin= 1 ErrMin= 8.51D-04 - ErrMax= 8.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-04 BMatP= 1.67D-04 - IDIUse=3 WtCom= 9.91D-01 WtEn= 8.51D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.566 Goal= None Shift= 0.000 - RMSDP=1.69D-04 MaxDP=2.38D-03 OVMax= 1.05D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -284.307248219669 Delta-E= -0.000300764493 Rises=F Damp=F - DIIS: error= 1.97D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -284.307248219669 IErMin= 2 ErrMin= 1.97D-04 - ErrMax= 1.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-05 BMatP= 1.67D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.97D-03 - Coeff-Com: 0.353D-02 0.996D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.352D-02 0.996D+00 - Gap= 0.143 Goal= None Shift= 0.000 - RMSDP=5.54D-05 MaxDP=7.85D-04 DE=-3.01D-04 OVMax= 3.33D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -284.307227974026 Delta-E= 0.000020245643 Rises=F Damp=F - DIIS: error= 6.19D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -284.307248219669 IErMin= 2 ErrMin= 1.97D-04 - ErrMax= 6.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-05 BMatP= 1.10D-05 - IDIUse=3 WtCom= 2.87D-01 WtEn= 7.13D-01 - Coeff-Com: -0.538D-01 0.728D+00 0.326D+00 - Coeff-En: 0.000D+00 0.720D+00 0.280D+00 - Coeff: -0.154D-01 0.722D+00 0.293D+00 - Gap= 0.142 Goal= None Shift= 0.000 - RMSDP=3.96D-05 MaxDP=7.64D-04 DE= 2.02D-05 OVMax= 2.72D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -284.307259835407 Delta-E= -0.000031861381 Rises=F Damp=F - DIIS: error= 1.57D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -284.307259835407 IErMin= 4 ErrMin= 1.57D-04 - ErrMax= 1.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-06 BMatP= 1.10D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.57D-03 - Coeff-Com: -0.357D-01 0.352D+00 0.213D+00 0.471D+00 - Coeff-En: 0.000D+00 0.000D+00 0.362D-01 0.964D+00 - Coeff: -0.357D-01 0.352D+00 0.212D+00 0.471D+00 - Gap= 0.142 Goal= None Shift= 0.000 - RMSDP=1.76D-05 MaxDP=2.62D-04 DE=-3.19D-05 OVMax= 1.41D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -284.307261969614 Delta-E= -0.000002134207 Rises=F Damp=F - DIIS: error= 6.69D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -284.307261969614 IErMin= 5 ErrMin= 6.69D-05 - ErrMax= 6.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.75D-07 BMatP= 3.11D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.796D-02 0.418D-01 0.520D-01 0.360D+00 0.555D+00 - Coeff: -0.796D-02 0.418D-01 0.520D-01 0.360D+00 0.555D+00 - Gap= 0.142 Goal= None Shift= 0.000 - RMSDP=6.60D-06 MaxDP=1.25D-04 DE=-2.13D-06 OVMax= 4.59D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 6 Pass 1 IDiag 1: - E= -284.307275335372 Delta-E= -0.000013365758 Rises=F Damp=F - DIIS: error= 1.08D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -284.307275335372 IErMin= 1 ErrMin= 1.08D-05 - ErrMax= 1.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-08 BMatP= 2.12D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.142 Goal= None Shift= 0.000 - RMSDP=6.60D-06 MaxDP=1.25D-04 DE=-1.34D-05 OVMax= 2.05D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -284.307275327196 Delta-E= 0.000000008176 Rises=F Damp=F - DIIS: error= 2.98D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 1 EnMin= -284.307275335372 IErMin= 1 ErrMin= 1.08D-05 - ErrMax= 2.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.47D-08 BMatP= 2.12D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.651D+00 0.349D+00 - Coeff: 0.651D+00 0.349D+00 - Gap= 0.142 Goal= None Shift= 0.000 - RMSDP=1.38D-06 MaxDP=2.55D-05 DE= 8.18D-09 OVMax= 6.87D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -284.307275369989 Delta-E= -0.000000042794 Rises=F Damp=F - DIIS: error= 7.18D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -284.307275369989 IErMin= 3 ErrMin= 7.18D-06 - ErrMax= 7.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-09 BMatP= 2.12D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.300D+00 0.232D+00 0.469D+00 - Coeff: 0.300D+00 0.232D+00 0.469D+00 - Gap= 0.142 Goal= None Shift= 0.000 - RMSDP=6.42D-07 MaxDP=9.19D-06 DE=-4.28D-08 OVMax= 3.85D-05 - - Cycle 9 Pass 1 IDiag 1: - E= -284.307275373264 Delta-E= -0.000000003275 Rises=F Damp=F - DIIS: error= 4.27D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -284.307275373264 IErMin= 4 ErrMin= 4.27D-06 - ErrMax= 4.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-09 BMatP= 5.78D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.273D-01 0.677D-01 0.384D+00 0.521D+00 - Coeff: 0.273D-01 0.677D-01 0.384D+00 0.521D+00 - Gap= 0.142 Goal= None Shift= 0.000 - RMSDP=5.37D-07 MaxDP=7.52D-06 DE=-3.28D-09 OVMax= 4.43D-05 - - Cycle 10 Pass 1 IDiag 1: - E= -284.307275374865 Delta-E= -0.000000001601 Rises=F Damp=F - DIIS: error= 2.26D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -284.307275374865 IErMin= 5 ErrMin= 2.26D-06 - ErrMax= 2.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 2.30D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.866D-01-0.357D-01 0.120D+00 0.471D+00 0.532D+00 - Coeff: -0.866D-01-0.357D-01 0.120D+00 0.471D+00 0.532D+00 - Gap= 0.142 Goal= None Shift= 0.000 - RMSDP=2.40D-07 MaxDP=3.18D-06 DE=-1.60D-09 OVMax= 1.69D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -284.307275375756 Delta-E= -0.000000000891 Rises=F Damp=F - DIIS: error= 5.51D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -284.307275375756 IErMin= 6 ErrMin= 5.51D-07 - ErrMax= 5.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-11 BMatP= 1.09D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.478D-01-0.281D-01 0.156D-01 0.209D+00 0.280D+00 0.571D+00 - Coeff: -0.478D-01-0.281D-01 0.156D-01 0.209D+00 0.280D+00 0.571D+00 - Gap= 0.142 Goal= None Shift= 0.000 - RMSDP=6.16D-08 MaxDP=1.32D-06 DE=-8.91D-10 OVMax= 3.55D-06 - - Cycle 12 Pass 1 IDiag 1: - E= -284.307275375800 Delta-E= -0.000000000044 Rises=F Damp=F - DIIS: error= 2.22D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -284.307275375800 IErMin= 7 ErrMin= 2.22D-07 - ErrMax= 2.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-12 BMatP= 4.51D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.198D-01-0.140D-01-0.317D-02 0.808D-01 0.111D+00 0.329D+00 - Coeff-Com: 0.517D+00 - Coeff: -0.198D-01-0.140D-01-0.317D-02 0.808D-01 0.111D+00 0.329D+00 - Coeff: 0.517D+00 - Gap= 0.142 Goal= None Shift= 0.000 - RMSDP=2.24D-08 MaxDP=2.85D-07 DE=-4.41D-11 OVMax= 1.51D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -284.307275375806 Delta-E= -0.000000000006 Rises=F Damp=F - DIIS: error= 5.56D-08 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -284.307275375806 IErMin= 8 ErrMin= 5.56D-08 - ErrMax= 5.56D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-13 BMatP= 5.73D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.571D-03-0.980D-03-0.650D-02-0.541D-02-0.125D-01 0.245D-01 - Coeff-Com: 0.221D+00 0.779D+00 - Coeff: 0.571D-03-0.980D-03-0.650D-02-0.541D-02-0.125D-01 0.245D-01 - Coeff: 0.221D+00 0.779D+00 - Gap= 0.142 Goal= None Shift= 0.000 - RMSDP=7.22D-09 MaxDP=1.52D-07 DE=-5.57D-12 OVMax= 3.92D-07 - - SCF Done: E(RB3LYP) = -284.307275376 A.U. after 13 cycles - NFock= 13 Conv=0.72D-08 -V/T= 2.0028 - KE= 2.835091010707D+02 PE=-1.019107593460D+03 EE= 2.754744847290D+02 - Leave Link 502 at Mon Sep 20 08:37:41 2021, MaxMem= 1879048192 cpu: 18.2 elap: 2.6 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Mon Sep 20 08:37:41 2021, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Mon Sep 20 08:37:41 2021, MaxMem= 1879048192 cpu: 1.5 elap: 0.2 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Sep 20 08:37:41 2021, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Sep 20 08:37:42 2021, MaxMem= 1879048192 cpu: 6.7 elap: 0.9 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) - Dipole =-1.76097201D+00-3.12038200D-01 4.73550360D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000605102 0.000946983 -0.011139792 - 2 7 -0.004195541 -0.000286654 0.007537152 - 3 8 0.008765721 -0.003827068 0.001621837 - 4 6 -0.002574849 0.007603051 0.002647837 - 5 6 -0.002036463 -0.002244660 -0.000008616 - 6 1 0.000378642 -0.002640588 0.002285367 - 7 1 -0.000995527 -0.001280713 -0.003069368 - 8 1 -0.000431794 0.001983720 -0.002011673 - 9 1 0.001152767 -0.001403731 -0.000473722 - 10 1 0.000542145 0.001149661 0.002610979 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.011139792 RMS 0.003737715 - Leave Link 716 at Mon Sep 20 08:37:42 2021, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.009697811 RMS 0.002408789 - Search for a saddle point. - Step number 3 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 - ITU= 0 0 0 - Eigenvalues --- -0.23885 0.00114 0.00273 0.01584 0.02325 - Eigenvalues --- 0.03391 0.03762 0.04684 0.06583 0.07949 - Eigenvalues --- 0.08888 0.10685 0.12486 0.14648 0.15905 - Eigenvalues --- 0.26863 0.31197 0.32484 0.32860 0.33193 - Eigenvalues --- 0.33642 0.34138 0.39513 0.84195 - Eigenvectors required to have negative eigenvalues: - R2 R4 A3 A5 A7 - 1 0.56653 -0.52069 -0.28059 0.26592 -0.25984 - A6 A2 R1 D1 D3 - 1 0.24362 -0.21877 -0.14337 0.12490 0.08279 - RFO step: Lambda0=7.073353551D-06 Lambda=-1.09766787D-03. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.282 - Iteration 1 RMS(Cart)= 0.00752684 RMS(Int)= 0.00014660 - Iteration 2 RMS(Cart)= 0.00011738 RMS(Int)= 0.00004908 - Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004908 - ITry= 1 IFail=0 DXMaxC= 2.83D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.42632 0.00863 0.00000 0.00417 0.00418 2.43050 - R2 3.84446 0.00345 0.00000 0.02954 0.02946 3.87392 - R3 2.25487 0.00970 0.00000 0.00295 0.00295 2.25783 - R4 3.77024 0.00306 0.00000 0.02962 0.02969 3.79993 - R5 2.80272 0.00094 0.00000 -0.00099 -0.00099 2.80174 - R6 2.05757 -0.00347 0.00000 -0.00373 -0.00373 2.05384 - R7 2.05892 -0.00344 0.00000 -0.00376 -0.00376 2.05515 - R8 2.06678 -0.00285 0.00000 -0.00237 -0.00237 2.06441 - R9 2.08437 -0.00185 0.00000 -0.00109 -0.00109 2.08328 - R10 2.06634 -0.00290 0.00000 -0.00251 -0.00251 2.06383 - A1 2.07396 0.00020 0.00000 -0.00260 -0.00281 2.07115 - A2 2.70585 0.00066 0.00000 0.01904 0.01895 2.72480 - A3 1.81680 0.00021 0.00000 -0.00473 -0.00481 1.81200 - A4 1.44755 -0.00116 0.00000 -0.00577 -0.00573 1.44182 - A5 2.08158 0.00030 0.00000 -0.00663 -0.00657 2.07501 - A6 1.82138 -0.00026 0.00000 -0.00235 -0.00228 1.81910 - A7 1.99968 0.00059 0.00000 -0.01035 -0.01037 1.98931 - A8 1.53952 -0.00084 0.00000 -0.00504 -0.00508 1.53444 - A9 2.03442 0.00020 0.00000 0.00396 0.00390 2.03833 - A10 2.03711 0.00030 0.00000 0.00329 0.00325 2.04035 - A11 1.96661 -0.00019 0.00000 0.00566 0.00559 1.97220 - A12 1.95455 0.00020 0.00000 0.00038 0.00038 1.95494 - A13 1.86986 0.00035 0.00000 -0.00044 -0.00044 1.86941 - A14 1.93965 0.00018 0.00000 0.00097 0.00097 1.94062 - A15 1.89402 -0.00028 0.00000 -0.00130 -0.00130 1.89272 - A16 1.91622 -0.00021 0.00000 0.00057 0.00057 1.91680 - A17 1.88722 -0.00026 0.00000 -0.00030 -0.00030 1.88691 - D1 -2.49138 0.00011 0.00000 0.01195 0.01201 -2.47937 - D2 1.54635 -0.00036 0.00000 0.01584 0.01584 1.56220 - D3 -0.44674 0.00016 0.00000 0.01377 0.01380 -0.43295 - D4 1.50521 0.00097 0.00000 -0.00424 -0.00422 1.50099 - D5 -2.70317 0.00096 0.00000 -0.00589 -0.00587 -2.70903 - D6 -0.64503 0.00096 0.00000 -0.00598 -0.00596 -0.65100 - D7 0.83563 -0.00091 0.00000 0.00061 0.00059 0.83622 - D8 2.91044 -0.00091 0.00000 -0.00104 -0.00106 2.90938 - D9 -1.31462 -0.00092 0.00000 -0.00114 -0.00115 -1.31577 - D10 3.05985 -0.00021 0.00000 -0.01222 -0.01224 3.04760 - D11 -1.14854 -0.00021 0.00000 -0.01387 -0.01389 -1.16242 - D12 0.90960 -0.00022 0.00000 -0.01396 -0.01398 0.89561 - D13 -0.82800 0.00011 0.00000 0.00669 0.00671 -0.82129 - D14 1.24681 0.00010 0.00000 0.00504 0.00506 1.25187 - D15 -2.97824 0.00010 0.00000 0.00495 0.00497 -2.97328 - Item Value Threshold Converged? - Maximum Force 0.009698 0.000015 NO - RMS Force 0.002409 0.000010 NO - Maximum Displacement 0.028265 0.000060 NO - RMS Displacement 0.007542 0.000040 NO - Predicted change in Energy=-2.664793D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Sep 20 08:37:42 2021, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.111930 -0.205111 -1.232424 - 2 7 0 1.429178 -0.506253 -0.022922 - 3 8 0 2.510149 -0.969568 0.187704 - 4 6 0 -0.035450 0.867304 0.085116 - 5 6 0 -1.277509 0.066802 0.206070 - 6 1 0 -0.005653 1.608209 -0.709494 - 7 1 0 0.415998 1.218050 1.010274 - 8 1 0 -1.188865 -0.714395 0.964553 - 9 1 0 -2.080699 0.758212 0.509678 - 10 1 0 -1.555888 -0.377173 -0.752127 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 N 1.286168 0.000000 - 3 O 2.134520 1.194790 0.000000 - 4 C 2.049991 2.010837 3.140811 0.000000 - 5 C 2.802253 2.776146 3.926927 1.482614 0.000000 - 6 H 2.193302 2.645953 3.712029 1.086845 2.198138 - 7 H 2.745797 2.251055 3.138114 1.087540 2.200018 - 8 H 3.221759 2.805811 3.788312 2.146054 1.092439 - 9 H 3.762417 3.768523 4.915768 2.091697 1.102424 - 10 H 2.716163 3.075552 4.215077 2.135751 1.092131 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.813178 0.000000 - 8 H 3.097888 2.512373 0.000000 - 9 H 2.552389 2.587575 1.780688 0.000000 - 10 H 2.519283 3.088548 1.787572 1.776703 0.000000 - Stoichiometry C2H5NO2 - Framework group C1[X(C2H5NO2)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.14D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 0.534315 1.024104 -0.236369 - 2 7 0 0.834837 -0.211468 -0.043303 - 3 8 0 1.987793 -0.523940 -0.019255 - 4 6 0 -1.012304 0.060985 0.703223 - 5 6 0 -1.914938 -0.326668 -0.407238 - 6 1 0 -1.170560 1.042038 1.143360 - 7 1 0 -0.783735 -0.704120 1.441542 - 8 1 0 -1.629063 -1.282364 -0.852595 - 9 1 0 -2.926914 -0.428820 0.017978 - 10 1 0 -1.946998 0.446334 -1.178076 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.2976809 3.0741732 2.8582019 - Leave Link 202 at Mon Sep 20 08:37:42 2021, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 125 symmetry adapted cartesian basis functions of A symmetry. - There are 120 symmetry adapted basis functions of A symmetry. - 120 basis functions, 200 primitive gaussians, 125 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 175.3870027146 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Mon Sep 20 08:37:42 2021, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 120 RedAO= T EigKep= 3.04D-03 NBF= 120 - NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 125 125 125 125 125 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Mon Sep 20 08:37:42 2021, MaxMem= 1879048192 cpu: 0.9 elap: 0.1 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Sep 20 08:37:42 2021, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 0.999995 0.002897 0.001067 0.000071 Ang= 0.35 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -284.351591415288 - Leave Link 401 at Mon Sep 20 08:37:43 2021, MaxMem= 1879048192 cpu: 2.8 elap: 0.4 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) - Keep R1 ints in memory in canonical form, NReq=33970429. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 1879048192 LenX= 1852657101 LenY= 1852641035 - Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -284.307194721274 - DIIS: error= 9.12D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -284.307194721274 IErMin= 1 ErrMin= 9.12D-04 - ErrMax= 9.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-04 BMatP= 1.76D-04 - IDIUse=3 WtCom= 9.91D-01 WtEn= 9.12D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.565 Goal= None Shift= 0.000 - RMSDP=1.74D-04 MaxDP=2.54D-03 OVMax= 1.09D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -284.307516351234 Delta-E= -0.000321629961 Rises=F Damp=F - DIIS: error= 2.02D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -284.307516351234 IErMin= 2 ErrMin= 2.02D-04 - ErrMax= 2.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 1.76D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.02D-03 - Coeff-Com: -0.974D-02 0.101D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.973D-02 0.101D+01 - Gap= 0.140 Goal= None Shift= 0.000 - RMSDP=5.49D-05 MaxDP=7.40D-04 DE=-3.22D-04 OVMax= 3.44D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -284.307498412145 Delta-E= 0.000017939090 Rises=F Damp=F - DIIS: error= 6.00D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -284.307516351234 IErMin= 2 ErrMin= 2.02D-04 - ErrMax= 6.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-05 BMatP= 1.06D-05 - IDIUse=3 WtCom= 2.90D-01 WtEn= 7.10D-01 - Coeff-Com: -0.562D-01 0.730D+00 0.326D+00 - Coeff-En: 0.000D+00 0.712D+00 0.288D+00 - Coeff: -0.163D-01 0.717D+00 0.299D+00 - Gap= 0.140 Goal= None Shift= 0.000 - RMSDP=3.95D-05 MaxDP=7.65D-04 DE= 1.79D-05 OVMax= 2.73D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -284.307527761994 Delta-E= -0.000029349849 Rises=F Damp=F - DIIS: error= 1.77D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -284.307527761994 IErMin= 4 ErrMin= 1.77D-04 - ErrMax= 1.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-06 BMatP= 1.06D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.77D-03 - Coeff-Com: -0.352D-01 0.341D+00 0.225D+00 0.470D+00 - Coeff-En: 0.000D+00 0.000D+00 0.733D-01 0.927D+00 - Coeff: -0.351D-01 0.340D+00 0.225D+00 0.471D+00 - Gap= 0.140 Goal= None Shift= 0.000 - RMSDP=1.84D-05 MaxDP=2.52D-04 DE=-2.93D-05 OVMax= 1.48D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -284.307530120492 Delta-E= -0.000002358498 Rises=F Damp=F - DIIS: error= 6.95D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -284.307530120492 IErMin= 5 ErrMin= 6.95D-05 - ErrMax= 6.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.80D-07 BMatP= 3.56D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.746D-02 0.365D-01 0.641D-01 0.367D+00 0.539D+00 - Coeff: -0.746D-02 0.365D-01 0.641D-01 0.367D+00 0.539D+00 - Gap= 0.140 Goal= None Shift= 0.000 - RMSDP=7.04D-06 MaxDP=1.31D-04 DE=-2.36D-06 OVMax= 4.95D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 6 Pass 1 IDiag 1: - E= -284.307542687333 Delta-E= -0.000012566841 Rises=F Damp=F - DIIS: error= 9.05D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -284.307542687333 IErMin= 1 ErrMin= 9.05D-06 - ErrMax= 9.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-08 BMatP= 1.84D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.140 Goal= None Shift= 0.000 - RMSDP=7.04D-06 MaxDP=1.31D-04 DE=-1.26D-05 OVMax= 2.12D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -284.307542690412 Delta-E= -0.000000003079 Rises=F Damp=F - DIIS: error= 2.56D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -284.307542690412 IErMin= 1 ErrMin= 9.05D-06 - ErrMax= 2.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-08 BMatP= 1.84D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.633D+00 0.367D+00 - Coeff: 0.633D+00 0.367D+00 - Gap= 0.140 Goal= None Shift= 0.000 - RMSDP=1.26D-06 MaxDP=2.47D-05 DE=-3.08D-09 OVMax= 6.59D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -284.307542720777 Delta-E= -0.000000030365 Rises=F Damp=F - DIIS: error= 7.97D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -284.307542720777 IErMin= 3 ErrMin= 7.97D-06 - ErrMax= 7.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-09 BMatP= 1.84D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.286D+00 0.258D+00 0.455D+00 - Coeff: 0.286D+00 0.258D+00 0.455D+00 - Gap= 0.140 Goal= None Shift= 0.000 - RMSDP=6.72D-07 MaxDP=9.82D-06 DE=-3.04D-08 OVMax= 4.08D-05 - - Cycle 9 Pass 1 IDiag 1: - E= -284.307542724488 Delta-E= -0.000000003711 Rises=F Damp=F - DIIS: error= 4.27D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -284.307542724488 IErMin= 4 ErrMin= 4.27D-06 - ErrMax= 4.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-09 BMatP= 6.50D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.810D-02 0.739D-01 0.381D+00 0.537D+00 - Coeff: 0.810D-02 0.739D-01 0.381D+00 0.537D+00 - Gap= 0.140 Goal= None Shift= 0.000 - RMSDP=5.47D-07 MaxDP=7.35D-06 DE=-3.71D-09 OVMax= 4.69D-05 - - Cycle 10 Pass 1 IDiag 1: - E= -284.307542726267 Delta-E= -0.000000001779 Rises=F Damp=F - DIIS: error= 2.21D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -284.307542726267 IErMin= 5 ErrMin= 2.21D-06 - ErrMax= 2.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.95D-10 BMatP= 2.34D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.835D-01-0.304D-01 0.134D+00 0.462D+00 0.518D+00 - Coeff: -0.835D-01-0.304D-01 0.134D+00 0.462D+00 0.518D+00 - Gap= 0.140 Goal= None Shift= 0.000 - RMSDP=2.27D-07 MaxDP=3.00D-06 DE=-1.78D-09 OVMax= 1.58D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -284.307542727052 Delta-E= -0.000000000785 Rises=F Damp=F - DIIS: error= 5.96D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -284.307542727052 IErMin= 6 ErrMin= 5.96D-07 - ErrMax= 5.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-11 BMatP= 9.95D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.497D-01-0.290D-01 0.254D-01 0.220D+00 0.302D+00 0.531D+00 - Coeff: -0.497D-01-0.290D-01 0.254D-01 0.220D+00 0.302D+00 0.531D+00 - Gap= 0.140 Goal= None Shift= 0.000 - RMSDP=7.07D-08 MaxDP=1.44D-06 DE=-7.85D-10 OVMax= 3.89D-06 - - Cycle 12 Pass 1 IDiag 1: - E= -284.307542727112 Delta-E= -0.000000000060 Rises=F Damp=F - DIIS: error= 2.64D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -284.307542727112 IErMin= 7 ErrMin= 2.64D-07 - ErrMax= 2.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-12 BMatP= 6.31D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.210D-01-0.153D-01-0.866D-05 0.864D-01 0.122D+00 0.317D+00 - Coeff-Com: 0.511D+00 - Coeff: -0.210D-01-0.153D-01-0.866D-05 0.864D-01 0.122D+00 0.317D+00 - Coeff: 0.511D+00 - Gap= 0.140 Goal= None Shift= 0.000 - RMSDP=2.36D-08 MaxDP=3.53D-07 DE=-5.96D-11 OVMax= 1.54D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -284.307542727119 Delta-E= -0.000000000007 Rises=F Damp=F - DIIS: error= 5.05D-08 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -284.307542727119 IErMin= 8 ErrMin= 5.05D-08 - ErrMax= 5.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-13 BMatP= 7.18D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.170D-03-0.146D-02-0.642D-02-0.357D-02-0.105D-01 0.269D-01 - Coeff-Com: 0.188D+00 0.806D+00 - Coeff: 0.170D-03-0.146D-02-0.642D-02-0.357D-02-0.105D-01 0.269D-01 - Coeff: 0.188D+00 0.806D+00 - Gap= 0.140 Goal= None Shift= 0.000 - RMSDP=7.24D-09 MaxDP=1.61D-07 DE=-7.16D-12 OVMax= 4.18D-07 - - SCF Done: E(RB3LYP) = -284.307542727 A.U. after 13 cycles - NFock= 13 Conv=0.72D-08 -V/T= 2.0028 - KE= 2.834999630018D+02 PE=-1.018264558252D+03 EE= 2.750700498088D+02 - Leave Link 502 at Mon Sep 20 08:37:45 2021, MaxMem= 1879048192 cpu: 18.8 elap: 2.7 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Mon Sep 20 08:37:46 2021, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Mon Sep 20 08:37:46 2021, MaxMem= 1879048192 cpu: 1.3 elap: 0.2 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Sep 20 08:37:46 2021, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Sep 20 08:37:47 2021, MaxMem= 1879048192 cpu: 6.3 elap: 0.8 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) - Dipole =-1.78960276D+00-3.13872232D-01 4.81881725D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000527780 0.000717898 -0.008055976 - 2 7 -0.002790333 -0.000167475 0.005447739 - 3 8 0.006297920 -0.002903726 0.001219082 - 4 6 -0.002033815 0.005556630 0.001882865 - 5 6 -0.001449629 -0.001630155 -0.000011504 - 6 1 0.000275540 -0.001886511 0.001614103 - 7 1 -0.000668321 -0.000926968 -0.002198105 - 8 1 -0.000314228 0.001417072 -0.001442892 - 9 1 0.000832786 -0.001009030 -0.000328206 - 10 1 0.000377860 0.000832264 0.001872895 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.008055976 RMS 0.002700691 - Leave Link 716 at Mon Sep 20 08:37:47 2021, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.007038796 RMS 0.001750617 - Search for a saddle point. - Step number 4 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 4 - ITU= 0 0 0 0 - Eigenvalues --- -0.23884 0.00114 0.00274 0.01570 0.02309 - Eigenvalues --- 0.03391 0.03762 0.04685 0.06563 0.07948 - Eigenvalues --- 0.08879 0.10680 0.12486 0.14647 0.15904 - Eigenvalues --- 0.26865 0.31196 0.32485 0.32860 0.33193 - Eigenvalues --- 0.33642 0.34145 0.39478 0.84160 - Eigenvectors required to have negative eigenvalues: - R2 R4 A3 A5 A7 - 1 -0.55869 0.52372 0.28261 -0.26750 0.25970 - A6 A2 R1 D1 D3 - 1 -0.24661 0.22541 0.14199 -0.12439 -0.08031 - RFO step: Lambda0=5.313837145D-06 Lambda=-6.28923180D-04. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.352 - Iteration 1 RMS(Cart)= 0.00766246 RMS(Int)= 0.00019068 - Iteration 2 RMS(Cart)= 0.00014204 RMS(Int)= 0.00005869 - Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005869 - ITry= 1 IFail=0 DXMaxC= 2.96D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.43050 0.00632 0.00000 0.00374 0.00375 2.43426 - R2 3.87392 0.00242 0.00000 0.02948 0.02938 3.90331 - R3 2.25783 0.00704 0.00000 0.00274 0.00274 2.26056 - R4 3.79993 0.00239 0.00000 0.02949 0.02958 3.82951 - R5 2.80174 0.00068 0.00000 -0.00104 -0.00104 2.80069 - R6 2.05384 -0.00246 0.00000 -0.00330 -0.00330 2.05054 - R7 2.05515 -0.00245 0.00000 -0.00335 -0.00335 2.05181 - R8 2.06441 -0.00204 0.00000 -0.00210 -0.00210 2.06231 - R9 2.08328 -0.00133 0.00000 -0.00092 -0.00092 2.08236 - R10 2.06383 -0.00208 0.00000 -0.00223 -0.00223 2.06160 - A1 2.07115 0.00023 0.00000 -0.00243 -0.00269 2.06846 - A2 2.72480 0.00048 0.00000 0.01960 0.01949 2.74429 - A3 1.81200 0.00017 0.00000 -0.00431 -0.00440 1.80760 - A4 1.44182 -0.00085 0.00000 -0.00593 -0.00589 1.43593 - A5 2.07501 0.00019 0.00000 -0.00697 -0.00690 2.06811 - A6 1.81910 -0.00019 0.00000 -0.00244 -0.00236 1.81674 - A7 1.98931 0.00043 0.00000 -0.01028 -0.01030 1.97901 - A8 1.53444 -0.00063 0.00000 -0.00501 -0.00505 1.52939 - A9 2.03833 0.00015 0.00000 0.00382 0.00376 2.04209 - A10 2.04035 0.00023 0.00000 0.00328 0.00323 2.04358 - A11 1.97220 -0.00014 0.00000 0.00551 0.00544 1.97765 - A12 1.95494 0.00014 0.00000 0.00035 0.00034 1.95528 - A13 1.86941 0.00026 0.00000 -0.00042 -0.00042 1.86899 - A14 1.94062 0.00013 0.00000 0.00097 0.00097 1.94159 - A15 1.89272 -0.00021 0.00000 -0.00133 -0.00133 1.89140 - A16 1.91680 -0.00015 0.00000 0.00059 0.00059 1.91739 - A17 1.88691 -0.00019 0.00000 -0.00028 -0.00028 1.88663 - D1 -2.47937 0.00009 0.00000 0.01632 0.01639 -2.46298 - D2 1.56220 -0.00024 0.00000 0.02024 0.02025 1.58244 - D3 -0.43295 0.00014 0.00000 0.01817 0.01819 -0.41475 - D4 1.50099 0.00070 0.00000 -0.00504 -0.00502 1.49597 - D5 -2.70903 0.00069 0.00000 -0.00673 -0.00671 -2.71575 - D6 -0.65100 0.00069 0.00000 -0.00679 -0.00677 -0.65776 - D7 0.83622 -0.00067 0.00000 -0.00020 -0.00022 0.83600 - D8 2.90938 -0.00068 0.00000 -0.00189 -0.00191 2.90747 - D9 -1.31577 -0.00068 0.00000 -0.00194 -0.00196 -1.31773 - D10 3.04760 -0.00016 0.00000 -0.01309 -0.01311 3.03450 - D11 -1.16242 -0.00017 0.00000 -0.01478 -0.01480 -1.17722 - D12 0.89561 -0.00017 0.00000 -0.01483 -0.01485 0.88076 - D13 -0.82129 0.00009 0.00000 0.00593 0.00595 -0.81534 - D14 1.25187 0.00008 0.00000 0.00424 0.00426 1.25613 - D15 -2.97328 0.00008 0.00000 0.00419 0.00420 -2.96907 - Item Value Threshold Converged? - Maximum Force 0.007039 0.000015 NO - RMS Force 0.001751 0.000010 NO - Maximum Displacement 0.029577 0.000060 NO - RMS Displacement 0.007693 0.000040 NO - Predicted change in Energy=-1.822528D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Sep 20 08:37:47 2021, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.118495 -0.207580 -1.233418 - 2 7 0 1.438677 -0.502998 -0.021167 - 3 8 0 2.513996 -0.985219 0.184111 - 4 6 0 -0.042597 0.875649 0.087543 - 5 6 0 -1.279409 0.067786 0.206545 - 6 1 0 -0.008076 1.608922 -0.711557 - 7 1 0 0.411007 1.224187 1.010398 - 8 1 0 -1.187035 -0.713110 0.963293 - 9 1 0 -2.085967 0.753671 0.511976 - 10 1 0 -1.555901 -0.375231 -0.751296 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 N 1.288154 0.000000 - 3 O 2.135775 1.196239 0.000000 - 4 C 2.065541 2.026490 3.163594 0.000000 - 5 C 2.810562 2.786689 3.936908 1.482062 0.000000 - 6 H 2.200268 2.651403 3.727283 1.085099 2.198704 - 7 H 2.754125 2.259070 3.160188 1.085770 2.200215 - 8 H 3.224371 2.812059 3.791939 2.144955 1.091329 - 9 H 3.773457 3.779759 4.928580 2.090546 1.101936 - 10 H 2.722672 3.084950 4.220325 2.135051 1.090950 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.813499 0.000000 - 8 H 3.096272 2.511787 0.000000 - 9 H 2.558538 2.589342 1.778542 0.000000 - 10 H 2.516785 3.087140 1.786069 1.775175 0.000000 - Stoichiometry C2H5NO2 - Framework group C1[X(C2H5NO2)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.42D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 0.539709 1.022506 -0.243444 - 2 7 0 0.840117 -0.211954 -0.030829 - 3 8 0 1.994611 -0.525023 -0.019954 - 4 6 0 -1.027171 0.067765 0.705142 - 5 6 0 -1.918070 -0.330546 -0.410275 - 6 1 0 -1.179689 1.054913 1.129073 - 7 1 0 -0.798350 -0.688842 1.449509 - 8 1 0 -1.626979 -1.288480 -0.844588 - 9 1 0 -2.933026 -0.432341 0.006577 - 10 1 0 -1.945889 0.435250 -1.186777 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.2600928 3.0496685 2.8381227 - Leave Link 202 at Mon Sep 20 08:37:47 2021, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 125 symmetry adapted cartesian basis functions of A symmetry. - There are 120 symmetry adapted basis functions of A symmetry. - 120 basis functions, 200 primitive gaussians, 125 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 174.9697969258 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Mon Sep 20 08:37:47 2021, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 120 RedAO= T EigKep= 3.05D-03 NBF= 120 - NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 125 125 125 125 125 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Mon Sep 20 08:37:47 2021, MaxMem= 1879048192 cpu: 0.9 elap: 0.1 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Sep 20 08:37:47 2021, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 0.999992 0.003839 0.001089 0.000093 Ang= 0.46 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -284.352447947391 - Leave Link 401 at Mon Sep 20 08:37:47 2021, MaxMem= 1879048192 cpu: 2.7 elap: 0.4 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) - Keep R1 ints in memory in canonical form, NReq=33970429. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 1879048192 LenX= 1852657101 LenY= 1852641035 - Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -284.307361444847 - DIIS: error= 9.69D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -284.307361444847 IErMin= 1 ErrMin= 9.69D-04 - ErrMax= 9.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-04 BMatP= 1.84D-04 - IDIUse=3 WtCom= 9.90D-01 WtEn= 9.69D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.563 Goal= None Shift= 0.000 - RMSDP=1.78D-04 MaxDP=2.65D-03 OVMax= 1.12D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -284.307700773814 Delta-E= -0.000339328968 Rises=F Damp=F - DIIS: error= 2.06D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -284.307700773814 IErMin= 2 ErrMin= 2.06D-04 - ErrMax= 2.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-05 BMatP= 1.84D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.06D-03 - Coeff-Com: -0.206D-01 0.102D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.205D-01 0.102D+01 - Gap= 0.138 Goal= None Shift= 0.000 - RMSDP=5.41D-05 MaxDP=7.07D-04 DE=-3.39D-04 OVMax= 3.48D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -284.307685719687 Delta-E= 0.000015054128 Rises=F Damp=F - DIIS: error= 5.68D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -284.307700773814 IErMin= 2 ErrMin= 2.06D-04 - ErrMax= 5.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-05 BMatP= 1.02D-05 - IDIUse=3 WtCom= 2.96D-01 WtEn= 7.04D-01 - Coeff-Com: -0.577D-01 0.728D+00 0.330D+00 - Coeff-En: 0.000D+00 0.698D+00 0.302D+00 - Coeff: -0.171D-01 0.707D+00 0.310D+00 - Gap= 0.138 Goal= None Shift= 0.000 - RMSDP=3.92D-05 MaxDP=7.58D-04 DE= 1.51D-05 OVMax= 2.72D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -284.307711725735 Delta-E= -0.000026006049 Rises=F Damp=F - DIIS: error= 2.03D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -284.307711725735 IErMin= 4 ErrMin= 2.03D-04 - ErrMax= 2.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-06 BMatP= 1.02D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.03D-03 - Coeff-Com: -0.344D-01 0.329D+00 0.243D+00 0.462D+00 - Coeff-En: 0.000D+00 0.000D+00 0.118D+00 0.882D+00 - Coeff: -0.343D-01 0.329D+00 0.243D+00 0.463D+00 - Gap= 0.137 Goal= None Shift= 0.000 - RMSDP=1.93D-05 MaxDP=2.57D-04 DE=-2.60D-05 OVMax= 1.55D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -284.307714475335 Delta-E= -0.000002749600 Rises=F Damp=F - DIIS: error= 7.14D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -284.307714475335 IErMin= 5 ErrMin= 7.14D-05 - ErrMax= 7.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 4.25D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.707D-02 0.328D-01 0.808D-01 0.370D+00 0.523D+00 - Coeff: -0.707D-02 0.328D-01 0.808D-01 0.370D+00 0.523D+00 - Gap= 0.138 Goal= None Shift= 0.000 - RMSDP=7.48D-06 MaxDP=1.35D-04 DE=-2.75D-06 OVMax= 5.30D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 6 Pass 1 IDiag 1: - E= -284.307725702246 Delta-E= -0.000011226911 Rises=F Damp=F - DIIS: error= 9.33D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -284.307725702246 IErMin= 1 ErrMin= 9.33D-06 - ErrMax= 9.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-08 BMatP= 1.64D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.138 Goal= None Shift= 0.000 - RMSDP=7.48D-06 MaxDP=1.35D-04 DE=-1.12D-05 OVMax= 2.20D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -284.307725713770 Delta-E= -0.000000011523 Rises=F Damp=F - DIIS: error= 2.03D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -284.307725713770 IErMin= 1 ErrMin= 9.33D-06 - ErrMax= 2.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-08 BMatP= 1.64D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.605D+00 0.395D+00 - Coeff: 0.605D+00 0.395D+00 - Gap= 0.138 Goal= None Shift= 0.000 - RMSDP=1.17D-06 MaxDP=2.36D-05 DE=-1.15D-08 OVMax= 6.69D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -284.307725735394 Delta-E= -0.000000021625 Rises=F Damp=F - DIIS: error= 8.45D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -284.307725735394 IErMin= 3 ErrMin= 8.45D-06 - ErrMax= 8.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-09 BMatP= 1.64D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.269D+00 0.288D+00 0.443D+00 - Coeff: 0.269D+00 0.288D+00 0.443D+00 - Gap= 0.138 Goal= None Shift= 0.000 - RMSDP=6.83D-07 MaxDP=1.04D-05 DE=-2.16D-08 OVMax= 4.27D-05 - - Cycle 9 Pass 1 IDiag 1: - E= -284.307725739109 Delta-E= -0.000000003715 Rises=F Damp=F - DIIS: error= 4.44D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -284.307725739109 IErMin= 4 ErrMin= 4.44D-06 - ErrMax= 4.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-09 BMatP= 6.80D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.150D-01 0.767D-01 0.388D+00 0.550D+00 - Coeff: -0.150D-01 0.767D-01 0.388D+00 0.550D+00 - Gap= 0.138 Goal= None Shift= 0.000 - RMSDP=5.59D-07 MaxDP=7.31D-06 DE=-3.71D-09 OVMax= 4.99D-05 - - Cycle 10 Pass 1 IDiag 1: - E= -284.307725741210 Delta-E= -0.000000002101 Rises=F Damp=F - DIIS: error= 2.16D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -284.307725741210 IErMin= 5 ErrMin= 2.16D-06 - ErrMax= 2.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-10 BMatP= 2.44D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.813D-01-0.277D-01 0.140D+00 0.434D+00 0.535D+00 - Coeff: -0.813D-01-0.277D-01 0.140D+00 0.434D+00 0.535D+00 - Gap= 0.138 Goal= None Shift= 0.000 - RMSDP=2.01D-07 MaxDP=3.02D-06 DE=-2.10D-09 OVMax= 1.47D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -284.307725741804 Delta-E= -0.000000000593 Rises=F Damp=F - DIIS: error= 5.98D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -284.307725741804 IErMin= 6 ErrMin= 5.98D-07 - ErrMax= 5.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-11 BMatP= 7.40D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.491D-01-0.285D-01 0.359D-01 0.217D+00 0.336D+00 0.489D+00 - Coeff: -0.491D-01-0.285D-01 0.359D-01 0.217D+00 0.336D+00 0.489D+00 - Gap= 0.138 Goal= None Shift= 0.000 - RMSDP=6.92D-08 MaxDP=1.28D-06 DE=-5.93D-10 OVMax= 3.96D-06 - - Cycle 12 Pass 1 IDiag 1: - E= -284.307725741862 Delta-E= -0.000000000059 Rises=F Damp=F - DIIS: error= 2.70D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -284.307725741862 IErMin= 7 ErrMin= 2.70D-07 - ErrMax= 2.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.79D-12 BMatP= 7.15D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.217D-01-0.162D-01 0.418D-02 0.882D-01 0.144D+00 0.315D+00 - Coeff-Com: 0.486D+00 - Coeff: -0.217D-01-0.162D-01 0.418D-02 0.882D-01 0.144D+00 0.315D+00 - Coeff: 0.486D+00 - Gap= 0.138 Goal= None Shift= 0.000 - RMSDP=2.38D-08 MaxDP=3.55D-07 DE=-5.87D-11 OVMax= 1.45D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -284.307725741871 Delta-E= -0.000000000009 Rises=F Damp=F - DIIS: error= 4.71D-08 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -284.307725741871 IErMin= 8 ErrMin= 4.71D-08 - ErrMax= 4.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-13 BMatP= 8.79D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.215D-03-0.191D-02-0.647D-02-0.176D-02-0.774D-02 0.368D-01 - Coeff-Com: 0.170D+00 0.812D+00 - Coeff: -0.215D-03-0.191D-02-0.647D-02-0.176D-02-0.774D-02 0.368D-01 - Coeff: 0.170D+00 0.812D+00 - Gap= 0.138 Goal= None Shift= 0.000 - RMSDP=7.24D-09 MaxDP=1.64D-07 DE=-8.81D-12 OVMax= 4.22D-07 - - SCF Done: E(RB3LYP) = -284.307725742 A.U. after 13 cycles - NFock= 13 Conv=0.72D-08 -V/T= 2.0029 - KE= 2.834912588960D+02 PE=-1.017445946499D+03 EE= 2.746771649357D+02 - Leave Link 502 at Mon Sep 20 08:37:50 2021, MaxMem= 1879048192 cpu: 19.3 elap: 2.8 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Mon Sep 20 08:37:50 2021, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Mon Sep 20 08:37:50 2021, MaxMem= 1879048192 cpu: 1.5 elap: 0.2 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Sep 20 08:37:50 2021, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Sep 20 08:37:51 2021, MaxMem= 1879048192 cpu: 6.3 elap: 0.8 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) - Dipole =-1.81810950D+00-3.14229928D-01 4.90186805D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000467592 0.000546295 -0.005251539 - 2 7 -0.001584133 -0.000125439 0.003535844 - 3 8 0.004089471 -0.002003977 0.000876066 - 4 6 -0.001467911 0.003670946 0.001168243 - 5 6 -0.000934552 -0.001068283 -0.000011478 - 6 1 0.000179778 -0.001210973 0.001028498 - 7 1 -0.000389701 -0.000609336 -0.001424050 - 8 1 -0.000206371 0.000912754 -0.000933740 - 9 1 0.000543520 -0.000656538 -0.000202033 - 10 1 0.000237490 0.000544552 0.001214189 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.005251539 RMS 0.001761535 - Leave Link 716 at Mon Sep 20 08:37:51 2021, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.004634182 RMS 0.001155879 - Search for a saddle point. - Step number 5 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 4 5 - ITU= 0 0 0 0 0 - Eigenvalues --- -0.23874 0.00114 0.00270 0.01560 0.02292 - Eigenvalues --- 0.03391 0.03762 0.04684 0.06548 0.07947 - Eigenvalues --- 0.08869 0.10674 0.12485 0.14646 0.15904 - Eigenvalues --- 0.26860 0.31196 0.32485 0.32860 0.33192 - Eigenvalues --- 0.33642 0.34150 0.39448 0.84136 - Eigenvectors required to have negative eigenvalues: - R2 R4 A3 A5 A7 - 1 -0.55070 0.52664 0.28459 -0.26922 0.25938 - A6 A2 R1 D1 A4 - 1 -0.24958 0.23290 0.14061 -0.12291 -0.07713 - RFO step: Lambda0=3.698402611D-06 Lambda=-2.95968015D-04. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.489 - Iteration 1 RMS(Cart)= 0.00784000 RMS(Int)= 0.00024286 - Iteration 2 RMS(Cart)= 0.00017249 RMS(Int)= 0.00007040 - Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00007040 - ITry= 1 IFail=0 DXMaxC= 3.10D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.43426 0.00422 0.00000 0.00338 0.00339 2.43765 - R2 3.90331 0.00146 0.00000 0.02951 0.02939 3.93269 - R3 2.26056 0.00463 0.00000 0.00256 0.00256 2.26312 - R4 3.82951 0.00174 0.00000 0.02930 0.02941 3.85893 - R5 2.80069 0.00045 0.00000 -0.00108 -0.00108 2.79961 - R6 2.05054 -0.00157 0.00000 -0.00293 -0.00293 2.04761 - R7 2.05181 -0.00157 0.00000 -0.00298 -0.00298 2.04883 - R8 2.06231 -0.00132 0.00000 -0.00186 -0.00186 2.06045 - R9 2.08236 -0.00086 0.00000 -0.00078 -0.00078 2.08158 - R10 2.06160 -0.00135 0.00000 -0.00199 -0.00199 2.05961 - A1 2.06846 0.00026 0.00000 -0.00216 -0.00248 2.06598 - A2 2.74429 0.00031 0.00000 0.01994 0.01978 2.76407 - A3 1.80760 0.00013 0.00000 -0.00371 -0.00381 1.80378 - A4 1.43593 -0.00057 0.00000 -0.00617 -0.00612 1.42981 - A5 2.06811 0.00010 0.00000 -0.00744 -0.00736 2.06076 - A6 1.81674 -0.00013 0.00000 -0.00258 -0.00249 1.81425 - A7 1.97901 0.00029 0.00000 -0.01014 -0.01017 1.96884 - A8 1.52939 -0.00043 0.00000 -0.00499 -0.00504 1.52435 - A9 2.04209 0.00010 0.00000 0.00368 0.00363 2.04572 - A10 2.04358 0.00016 0.00000 0.00329 0.00324 2.04683 - A11 1.97765 -0.00010 0.00000 0.00532 0.00526 1.98290 - A12 1.95528 0.00009 0.00000 0.00031 0.00031 1.95559 - A13 1.86899 0.00017 0.00000 -0.00038 -0.00038 1.86861 - A14 1.94159 0.00009 0.00000 0.00097 0.00097 1.94256 - A15 1.89140 -0.00014 0.00000 -0.00135 -0.00135 1.89005 - A16 1.91739 -0.00010 0.00000 0.00060 0.00060 1.91799 - A17 1.88663 -0.00013 0.00000 -0.00026 -0.00026 1.88637 - D1 -2.46298 0.00008 0.00000 0.02197 0.02204 -2.44095 - D2 1.58244 -0.00015 0.00000 0.02590 0.02591 1.60835 - D3 -0.41475 0.00011 0.00000 0.02385 0.02389 -0.39087 - D4 1.49597 0.00046 0.00000 -0.00583 -0.00581 1.49015 - D5 -2.71575 0.00045 0.00000 -0.00754 -0.00752 -2.72327 - D6 -0.65776 0.00045 0.00000 -0.00756 -0.00754 -0.66530 - D7 0.83600 -0.00045 0.00000 -0.00103 -0.00105 0.83495 - D8 2.90747 -0.00046 0.00000 -0.00274 -0.00276 2.90471 - D9 -1.31773 -0.00046 0.00000 -0.00275 -0.00277 -1.32051 - D10 3.03450 -0.00011 0.00000 -0.01392 -0.01394 3.02056 - D11 -1.17722 -0.00012 0.00000 -0.01563 -0.01565 -1.19287 - D12 0.88076 -0.00012 0.00000 -0.01565 -0.01567 0.86510 - D13 -0.81534 0.00007 0.00000 0.00518 0.00520 -0.81014 - D14 1.25613 0.00006 0.00000 0.00347 0.00349 1.25961 - D15 -2.96907 0.00007 0.00000 0.00345 0.00347 -2.96560 - Item Value Threshold Converged? - Maximum Force 0.004634 0.000015 NO - RMS Force 0.001156 0.000010 NO - Maximum Displacement 0.030989 0.000060 NO - RMS Displacement 0.007895 0.000040 NO - Predicted change in Energy=-1.087440D-04 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Sep 20 08:37:51 2021, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.125934 -0.209286 -1.234451 - 2 7 0 1.448127 -0.499526 -0.019575 - 3 8 0 2.516662 -1.001618 0.181343 - 4 6 0 -0.049823 0.884022 0.089640 - 5 6 0 -1.281177 0.068676 0.207074 - 6 1 0 -0.010812 1.609611 -0.714149 - 7 1 0 0.406152 1.230733 1.010158 - 8 1 0 -1.184500 -0.712288 0.961790 - 9 1 0 -2.091027 0.748814 0.515140 - 10 1 0 -1.556346 -0.373062 -0.750543 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 N 1.289949 0.000000 - 3 O 2.136909 1.197593 0.000000 - 4 C 2.081092 2.042055 3.186046 0.000000 - 5 C 2.819475 2.797020 3.945854 1.481490 0.000000 - 6 H 2.207101 2.656953 3.742799 1.083549 2.199309 - 7 H 2.762248 2.267126 3.181914 1.084193 2.200545 - 8 H 3.227165 2.817637 3.793601 2.143909 1.090343 - 9 H 3.785217 3.790764 4.940266 2.089461 1.101522 - 10 H 2.730498 3.094700 4.225267 2.134427 1.089899 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.814014 0.000000 - 8 H 3.094759 2.511542 0.000000 - 9 H 2.565038 2.590983 1.776543 0.000000 - 10 H 2.514158 3.086037 1.784777 1.773821 0.000000 - Stoichiometry C2H5NO2 - Framework group C1[X(C2H5NO2)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.78D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 0.545621 1.020635 -0.252203 - 2 7 0 0.845315 -0.211886 -0.017582 - 3 8 0 2.000711 -0.526981 -0.019862 - 4 6 0 -1.042127 0.076734 0.706470 - 5 6 0 -1.920892 -0.335837 -0.412623 - 6 1 0 -1.189188 1.070993 1.111319 - 7 1 0 -0.812952 -0.669140 1.459215 - 8 1 0 -1.623764 -1.296793 -0.833486 - 9 1 0 -2.938715 -0.437304 -0.003855 - 10 1 0 -1.945127 0.420835 -1.196676 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.2157134 3.0264181 2.8186202 - Leave Link 202 at Mon Sep 20 08:37:51 2021, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 125 symmetry adapted cartesian basis functions of A symmetry. - There are 120 symmetry adapted basis functions of A symmetry. - 120 basis functions, 200 primitive gaussians, 125 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 174.5632089177 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Mon Sep 20 08:37:51 2021, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 120 RedAO= T EigKep= 3.05D-03 NBF= 120 - NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 125 125 125 125 125 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Mon Sep 20 08:37:52 2021, MaxMem= 1879048192 cpu: 1.2 elap: 0.2 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Sep 20 08:37:52 2021, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.999987 0.004994 0.001111 0.000126 Ang= 0.59 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -284.353187672265 - Leave Link 401 at Mon Sep 20 08:37:52 2021, MaxMem= 1879048192 cpu: 2.6 elap: 0.3 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) - Keep R1 ints in memory in canonical form, NReq=33970429. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 1879048192 LenX= 1852657101 LenY= 1852641035 - Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -284.307456817061 - DIIS: error= 1.02D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -284.307456817061 IErMin= 1 ErrMin= 1.02D-03 - ErrMax= 1.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-04 BMatP= 1.91D-04 - IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.562 Goal= None Shift= 0.000 - GapD= 0.562 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=1.81D-04 MaxDP=2.73D-03 OVMax= 1.14D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -284.307812295737 Delta-E= -0.000355478677 Rises=F Damp=F - DIIS: error= 2.08D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -284.307812295737 IErMin= 2 ErrMin= 2.08D-04 - ErrMax= 2.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.77D-06 BMatP= 1.91D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.08D-03 - Coeff-Com: -0.300D-01 0.103D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.299D-01 0.103D+01 - Gap= 0.136 Goal= None Shift= 0.000 - RMSDP=5.27D-05 MaxDP=6.90D-04 DE=-3.55D-04 OVMax= 3.47D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -284.307800971041 Delta-E= 0.000011324696 Rises=F Damp=F - DIIS: error= 5.17D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -284.307812295737 IErMin= 2 ErrMin= 2.08D-04 - ErrMax= 5.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-05 BMatP= 9.77D-06 - IDIUse=3 WtCom= 3.05D-01 WtEn= 6.95D-01 - Coeff-Com: -0.585D-01 0.720D+00 0.339D+00 - Coeff-En: 0.000D+00 0.673D+00 0.327D+00 - Coeff: -0.179D-01 0.687D+00 0.331D+00 - Gap= 0.135 Goal= None Shift= 0.000 - RMSDP=3.84D-05 MaxDP=7.39D-04 DE= 1.13D-05 OVMax= 2.68D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -284.307822446858 Delta-E= -0.000021475818 Rises=F Damp=F - DIIS: error= 2.34D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -284.307822446858 IErMin= 2 ErrMin= 2.08D-04 - ErrMax= 2.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-06 BMatP= 9.77D-06 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.34D-03 - Coeff-Com: -0.333D-01 0.318D+00 0.270D+00 0.445D+00 - Coeff-En: 0.000D+00 0.000D+00 0.174D+00 0.826D+00 - Coeff: -0.333D-01 0.318D+00 0.270D+00 0.445D+00 - Gap= 0.135 Goal= None Shift= 0.000 - RMSDP=2.04D-05 MaxDP=3.01D-04 DE=-2.15D-05 OVMax= 1.62D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -284.307825810054 Delta-E= -0.000003363195 Rises=F Damp=F - DIIS: error= 7.82D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -284.307825810054 IErMin= 5 ErrMin= 7.82D-05 - ErrMax= 7.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-06 BMatP= 5.30D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.677D-02 0.309D-01 0.105D+00 0.368D+00 0.503D+00 - Coeff: -0.677D-02 0.309D-01 0.105D+00 0.368D+00 0.503D+00 - Gap= 0.135 Goal= None Shift= 0.000 - RMSDP=7.92D-06 MaxDP=1.39D-04 DE=-3.36D-06 OVMax= 5.67D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 6 Pass 1 IDiag 1: - E= -284.307835158163 Delta-E= -0.000009348109 Rises=F Damp=F - DIIS: error= 9.62D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -284.307835158163 IErMin= 1 ErrMin= 9.62D-06 - ErrMax= 9.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-08 BMatP= 1.55D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.135 Goal= None Shift= 0.000 - RMSDP=7.92D-06 MaxDP=1.39D-04 DE=-9.35D-06 OVMax= 2.29D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -284.307835173766 Delta-E= -0.000000015604 Rises=F Damp=F - DIIS: error= 1.48D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -284.307835173766 IErMin= 1 ErrMin= 9.62D-06 - ErrMax= 1.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-08 BMatP= 1.55D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.579D+00 0.421D+00 - Coeff: 0.579D+00 0.421D+00 - Gap= 0.135 Goal= None Shift= 0.000 - RMSDP=1.17D-06 MaxDP=2.02D-05 DE=-1.56D-08 OVMax= 7.06D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -284.307835192720 Delta-E= -0.000000018954 Rises=F Damp=F - DIIS: error= 7.57D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -284.307835192720 IErMin= 3 ErrMin= 7.57D-06 - ErrMax= 7.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-09 BMatP= 1.55D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.238D+00 0.297D+00 0.466D+00 - Coeff: 0.238D+00 0.297D+00 0.466D+00 - Gap= 0.135 Goal= None Shift= 0.000 - RMSDP=6.61D-07 MaxDP=9.99D-06 DE=-1.90D-08 OVMax= 4.30D-05 - - Cycle 9 Pass 1 IDiag 1: - E= -284.307835195293 Delta-E= -0.000000002574 Rises=F Damp=F - DIIS: error= 5.15D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -284.307835195293 IErMin= 4 ErrMin= 5.15D-06 - ErrMax= 5.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-09 BMatP= 5.76D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.285D-01 0.798D-01 0.435D+00 0.514D+00 - Coeff: -0.285D-01 0.798D-01 0.435D+00 0.514D+00 - Gap= 0.135 Goal= None Shift= 0.000 - RMSDP=5.83D-07 MaxDP=8.25D-06 DE=-2.57D-09 OVMax= 5.20D-05 - - Cycle 10 Pass 1 IDiag 1: - E= -284.307835197858 Delta-E= -0.000000002565 Rises=F Damp=F - DIIS: error= 1.57D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -284.307835197858 IErMin= 5 ErrMin= 1.57D-06 - ErrMax= 1.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-10 BMatP= 2.94D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.800D-01-0.309D-01 0.138D+00 0.376D+00 0.597D+00 - Coeff: -0.800D-01-0.309D-01 0.138D+00 0.376D+00 0.597D+00 - Gap= 0.135 Goal= None Shift= 0.000 - RMSDP=2.01D-07 MaxDP=2.89D-06 DE=-2.56D-09 OVMax= 1.53D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -284.307835198405 Delta-E= -0.000000000547 Rises=F Damp=F - DIIS: error= 4.76D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -284.307835198405 IErMin= 6 ErrMin= 4.76D-07 - ErrMax= 4.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-11 BMatP= 5.43D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.371D-01-0.241D-01 0.265D-01 0.151D+00 0.298D+00 0.586D+00 - Coeff: -0.371D-01-0.241D-01 0.265D-01 0.151D+00 0.298D+00 0.586D+00 - Gap= 0.135 Goal= None Shift= 0.000 - RMSDP=4.05D-08 MaxDP=9.49D-07 DE=-5.47D-10 OVMax= 3.08D-06 - - Cycle 12 Pass 1 IDiag 1: - E= -284.307835198427 Delta-E= -0.000000000022 Rises=F Damp=F - DIIS: error= 1.75D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -284.307835198427 IErMin= 7 ErrMin= 1.75D-07 - ErrMax= 1.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-12 BMatP= 2.26D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.146D-01-0.118D-01 0.181D-02 0.557D-01 0.112D+00 0.308D+00 - Coeff-Com: 0.549D+00 - Coeff: -0.146D-01-0.118D-01 0.181D-02 0.557D-01 0.112D+00 0.308D+00 - Coeff: 0.549D+00 - Gap= 0.135 Goal= None Shift= 0.000 - RMSDP=1.29D-08 MaxDP=2.38D-07 DE=-2.23D-11 OVMax= 7.31D-07 - - Cycle 13 Pass 1 IDiag 1: - E= -284.307835198427 Delta-E= 0.000000000000 Rises=F Damp=F - DIIS: error= 7.46D-08 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 7 EnMin= -284.307835198427 IErMin= 8 ErrMin= 7.46D-08 - ErrMax= 7.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.21D-13 BMatP= 2.18D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.558D-03-0.213D-02-0.673D-02 0.473D-03-0.275D-02 0.652D-01 - Coeff-Com: 0.426D+00 0.520D+00 - Coeff: -0.558D-03-0.213D-02-0.673D-02 0.473D-03-0.275D-02 0.652D-01 - Coeff: 0.426D+00 0.520D+00 - Gap= 0.135 Goal= None Shift= 0.000 - RMSDP=7.28D-09 MaxDP=8.94D-08 DE= 1.14D-13 OVMax= 4.66D-07 - - SCF Done: E(RB3LYP) = -284.307835198 A.U. after 13 cycles - NFock= 13 Conv=0.73D-08 -V/T= 2.0029 - KE= 2.834828766036D+02 PE=-1.016647862485D+03 EE= 2.742939417649D+02 - Leave Link 502 at Mon Sep 20 08:37:55 2021, MaxMem= 1879048192 cpu: 19.3 elap: 2.8 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Mon Sep 20 08:37:55 2021, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Mon Sep 20 08:37:55 2021, MaxMem= 1879048192 cpu: 1.4 elap: 0.2 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Sep 20 08:37:55 2021, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Sep 20 08:37:56 2021, MaxMem= 1879048192 cpu: 6.7 elap: 0.9 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) - Dipole =-1.84646802D+00-3.12884353D-01 4.98490826D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000400918 0.000402253 -0.002688466 - 2 7 -0.000575709 -0.000139034 0.001783890 - 3 8 0.002103009 -0.001113506 0.000563324 - 4 6 -0.000872243 0.001927338 0.000514331 - 5 6 -0.000478110 -0.000553423 -0.000009875 - 6 1 0.000090374 -0.000605825 0.000515727 - 7 1 -0.000157746 -0.000322881 -0.000732521 - 8 1 -0.000106555 0.000462129 -0.000475814 - 9 1 0.000280670 -0.000339267 -0.000093383 - 10 1 0.000117229 0.000282216 0.000622788 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.002688466 RMS 0.000908851 - Leave Link 716 at Mon Sep 20 08:37:56 2021, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.002437650 RMS 0.000614262 - Search for a saddle point. - Step number 6 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 4 5 - 6 - ITU= 0 0 0 0 0 0 - Eigenvalues --- -0.23849 0.00113 0.00258 0.01557 0.02276 - Eigenvalues --- 0.03390 0.03762 0.04682 0.06538 0.07945 - Eigenvalues --- 0.08857 0.10665 0.12485 0.14645 0.15903 - Eigenvalues --- 0.26850 0.31195 0.32484 0.32860 0.33192 - Eigenvalues --- 0.33642 0.34152 0.39423 0.84120 - Eigenvectors required to have negative eigenvalues: - R2 R4 A3 A5 A7 - 1 0.54298 -0.52908 -0.28660 0.27107 -0.25894 - A6 A2 R1 D1 A4 - 1 0.25242 -0.24108 -0.13937 0.12029 0.08004 - RFO step: Lambda0=2.106636261D-06 Lambda=-8.95030792D-05. - Linear search not attempted -- option 19 set. - Maximum step size ( 0.050) exceeded in Quadratic search. - -- Step size scaled by 0.857 - Iteration 1 RMS(Cart)= 0.00814972 RMS(Int)= 0.00030584 - Iteration 2 RMS(Cart)= 0.00021367 RMS(Int)= 0.00008702 - Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00008702 - ITry= 1 IFail=0 DXMaxC= 3.31D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.43765 0.00228 0.00000 0.00302 0.00305 2.44070 - R2 3.93269 0.00060 0.00000 0.02964 0.02949 3.96218 - R3 2.26312 0.00244 0.00000 0.00239 0.00239 2.26552 - R4 3.85893 0.00109 0.00000 0.02896 0.02910 3.88803 - R5 2.79961 0.00024 0.00000 -0.00110 -0.00110 2.79851 - R6 2.04761 -0.00078 0.00000 -0.00257 -0.00257 2.04504 - R7 2.04883 -0.00079 0.00000 -0.00262 -0.00262 2.04621 - R8 2.06045 -0.00067 0.00000 -0.00164 -0.00164 2.05881 - R9 2.08158 -0.00044 0.00000 -0.00066 -0.00066 2.08091 - R10 2.05961 -0.00069 0.00000 -0.00175 -0.00175 2.05786 - A1 2.06598 0.00028 0.00000 -0.00161 -0.00201 2.06397 - A2 2.76407 0.00014 0.00000 0.02010 0.01989 2.78396 - A3 1.80378 0.00008 0.00000 -0.00277 -0.00290 1.80089 - A4 1.42981 -0.00031 0.00000 -0.00652 -0.00647 1.42334 - A5 2.06076 0.00003 0.00000 -0.00813 -0.00803 2.05272 - A6 1.81425 -0.00007 0.00000 -0.00284 -0.00274 1.81151 - A7 1.96884 0.00017 0.00000 -0.00988 -0.00992 1.95892 - A8 1.52435 -0.00025 0.00000 -0.00494 -0.00501 1.51934 - A9 2.04572 0.00006 0.00000 0.00356 0.00350 2.04922 - A10 2.04683 0.00009 0.00000 0.00332 0.00327 2.05010 - A11 1.98290 -0.00006 0.00000 0.00509 0.00502 1.98792 - A12 1.95559 0.00004 0.00000 0.00027 0.00027 1.95586 - A13 1.86861 0.00009 0.00000 -0.00032 -0.00032 1.86829 - A14 1.94256 0.00005 0.00000 0.00095 0.00094 1.94350 - A15 1.89005 -0.00007 0.00000 -0.00135 -0.00135 1.88869 - A16 1.91799 -0.00005 0.00000 0.00060 0.00060 1.91859 - A17 1.88637 -0.00007 0.00000 -0.00027 -0.00027 1.88610 - D1 -2.44095 0.00006 0.00000 0.03027 0.03035 -2.41060 - D2 1.60835 -0.00007 0.00000 0.03421 0.03422 1.64256 - D3 -0.39087 0.00008 0.00000 0.03222 0.03226 -0.35861 - D4 1.49015 0.00024 0.00000 -0.00646 -0.00644 1.48372 - D5 -2.72327 0.00023 0.00000 -0.00815 -0.00813 -2.73141 - D6 -0.66530 0.00024 0.00000 -0.00815 -0.00812 -0.67343 - D7 0.83495 -0.00026 0.00000 -0.00172 -0.00174 0.83321 - D8 2.90471 -0.00026 0.00000 -0.00342 -0.00344 2.90127 - D9 -1.32051 -0.00026 0.00000 -0.00341 -0.00343 -1.32394 - D10 3.02056 -0.00006 0.00000 -0.01455 -0.01457 3.00599 - D11 -1.19287 -0.00007 0.00000 -0.01625 -0.01626 -1.20913 - D12 0.86510 -0.00006 0.00000 -0.01624 -0.01625 0.84884 - D13 -0.81014 0.00005 0.00000 0.00459 0.00461 -0.80553 - D14 1.25961 0.00004 0.00000 0.00289 0.00291 1.26253 - D15 -2.96560 0.00005 0.00000 0.00290 0.00292 -2.96268 - Item Value Threshold Converged? - Maximum Force 0.002438 0.000015 NO - RMS Force 0.000614 0.000010 NO - Maximum Displacement 0.033078 0.000060 NO - RMS Displacement 0.008237 0.000040 NO - Predicted change in Energy=-4.308862D-05 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Sep 20 08:37:56 2021, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.134672 -0.209638 -1.235754 - 2 7 0 1.457366 -0.495869 -0.018349 - 3 8 0 2.517668 -1.019122 0.179715 - 4 6 0 -0.057129 0.892437 0.091338 - 5 6 0 -1.282763 0.069416 0.207731 - 6 1 0 -0.014009 1.610328 -0.717305 - 7 1 0 0.401545 1.237726 1.009414 - 8 1 0 -1.181125 -0.711874 0.960200 - 9 1 0 -2.095874 0.743541 0.519158 - 10 1 0 -1.557161 -0.370868 -0.749721 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 N 1.291563 0.000000 - 3 O 2.138105 1.198859 0.000000 - 4 C 2.096696 2.057455 3.208029 0.000000 - 5 C 2.829402 2.806949 3.953350 1.480908 0.000000 - 6 H 2.213715 2.662621 3.758728 1.082187 2.199963 - 7 H 2.770040 2.275172 3.203083 1.082806 2.201031 - 8 H 3.230692 2.822384 3.792707 2.142920 1.089474 - 9 H 3.797986 3.801390 4.950452 2.088464 1.101173 - 10 H 2.740108 3.104498 4.229459 2.133874 1.088972 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.814683 0.000000 - 8 H 3.093349 2.511614 0.000000 - 9 H 2.571832 2.592618 1.774688 0.000000 - 10 H 2.511475 3.085233 1.783682 1.772618 0.000000 - Stoichiometry C2H5NO2 - Framework group C1[X(C2H5NO2)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 2.32D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 0.552297 1.018537 -0.263306 - 2 7 0 0.850340 -0.211002 -0.003425 - 3 8 0 2.005795 -0.530311 -0.018547 - 4 6 0 -1.057180 0.088820 0.706923 - 5 6 0 -1.923281 -0.343205 -0.413931 - 6 1 0 -1.199243 1.091498 1.088478 - 7 1 0 -0.827495 -0.642964 1.471257 - 8 1 0 -1.619232 -1.308408 -0.817530 - 9 1 0 -2.943899 -0.443869 -0.012949 - 10 1 0 -1.944488 0.401254 -1.208407 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.1595825 3.0048678 2.7997209 - Leave Link 202 at Mon Sep 20 08:37:56 2021, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 125 symmetry adapted cartesian basis functions of A symmetry. - There are 120 symmetry adapted basis functions of A symmetry. - 120 basis functions, 200 primitive gaussians, 125 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 174.1659632280 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Mon Sep 20 08:37:56 2021, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 120 RedAO= T EigKep= 3.06D-03 NBF= 120 - NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 125 125 125 125 125 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Mon Sep 20 08:37:56 2021, MaxMem= 1879048192 cpu: 1.2 elap: 0.2 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Sep 20 08:37:56 2021, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.999977 0.006656 0.001148 0.000181 Ang= 0.77 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Generating alternative initial guess. - ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -284.353829093388 - Leave Link 401 at Mon Sep 20 08:37:57 2021, MaxMem= 1879048192 cpu: 2.7 elap: 0.4 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) - Keep R1 ints in memory in canonical form, NReq=33970429. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 1879048192 LenX= 1852657101 LenY= 1852641035 - Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -284.307480834018 - DIIS: error= 1.10D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -284.307480834018 IErMin= 1 ErrMin= 1.10D-03 - ErrMax= 1.10D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-04 BMatP= 2.04D-04 - IDIUse=3 WtCom= 9.89D-01 WtEn= 1.10D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.560 Goal= None Shift= 0.000 - GapD= 0.560 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=1.84D-04 MaxDP=2.78D-03 OVMax= 1.15D-02 - - Cycle 2 Pass 0 IDiag 1: - E= -284.307858723853 Delta-E= -0.000377889834 Rises=F Damp=F - DIIS: error= 2.17D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -284.307858723853 IErMin= 2 ErrMin= 2.17D-04 - ErrMax= 2.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.31D-06 BMatP= 2.04D-04 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.17D-03 - Coeff-Com: -0.398D-01 0.104D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.397D-01 0.104D+01 - Gap= 0.133 Goal= None Shift= 0.000 - RMSDP=5.03D-05 MaxDP=7.09D-04 DE=-3.78D-04 OVMax= 3.40D-03 - - Cycle 3 Pass 0 IDiag 1: - E= -284.307853004232 Delta-E= 0.000005719620 Rises=F Damp=F - DIIS: error= 4.21D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -284.307858723853 IErMin= 2 ErrMin= 2.17D-04 - ErrMax= 4.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-05 BMatP= 9.31D-06 - IDIUse=3 WtCom= 3.28D-01 WtEn= 6.72D-01 - Coeff-Com: -0.581D-01 0.694D+00 0.364D+00 - Coeff-En: 0.000D+00 0.613D+00 0.387D+00 - Coeff: -0.190D-01 0.640D+00 0.379D+00 - Gap= 0.133 Goal= None Shift= 0.000 - RMSDP=3.66D-05 MaxDP=6.84D-04 DE= 5.72D-06 OVMax= 2.55D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -284.307867652279 Delta-E= -0.000014648046 Rises=F Damp=F - DIIS: error= 2.74D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -284.307867652279 IErMin= 2 ErrMin= 2.17D-04 - ErrMax= 2.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-06 BMatP= 9.31D-06 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.74D-03 - Coeff-Com: -0.312D-01 0.300D+00 0.318D+00 0.413D+00 - Coeff-En: 0.000D+00 0.000D+00 0.257D+00 0.743D+00 - Coeff: -0.311D-01 0.299D+00 0.318D+00 0.414D+00 - Gap= 0.132 Goal= None Shift= 0.000 - RMSDP=2.16D-05 MaxDP=3.66D-04 DE=-1.46D-05 OVMax= 1.63D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -284.307871946947 Delta-E= -0.000004294668 Rises=F Damp=F - DIIS: error= 9.60D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -284.307871946947 IErMin= 5 ErrMin= 9.60D-05 - ErrMax= 9.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-06 BMatP= 7.00D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.653D-02 0.310D-01 0.149D+00 0.364D+00 0.463D+00 - Coeff: -0.653D-02 0.310D-01 0.149D+00 0.364D+00 0.463D+00 - Gap= 0.133 Goal= None Shift= 0.000 - RMSDP=8.50D-06 MaxDP=1.41D-04 DE=-4.29D-06 OVMax= 6.19D-04 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 6 Pass 1 IDiag 1: - E= -284.307879046615 Delta-E= -0.000007099667 Rises=F Damp=F - DIIS: error= 1.00D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -284.307879046615 IErMin= 1 ErrMin= 1.00D-05 - ErrMax= 1.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-08 BMatP= 1.51D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.133 Goal= None Shift= 0.000 - RMSDP=8.50D-06 MaxDP=1.41D-04 DE=-7.10D-06 OVMax= 2.42D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -284.307879064925 Delta-E= -0.000000018310 Rises=F Damp=F - DIIS: error= 1.20D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -284.307879064925 IErMin= 1 ErrMin= 1.00D-05 - ErrMax= 1.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-08 BMatP= 1.51D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.560D+00 0.440D+00 - Coeff: 0.560D+00 0.440D+00 - Gap= 0.133 Goal= None Shift= 0.000 - RMSDP=1.17D-06 MaxDP=1.98D-05 DE=-1.83D-08 OVMax= 6.43D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -284.307879084296 Delta-E= -0.000000019371 Rises=F Damp=F - DIIS: error= 4.30D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -284.307879084296 IErMin= 3 ErrMin= 4.30D-06 - ErrMax= 4.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-09 BMatP= 1.51D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.141D+00 0.249D+00 0.610D+00 - Coeff: 0.141D+00 0.249D+00 0.610D+00 - Gap= 0.133 Goal= None Shift= 0.000 - RMSDP=5.72D-07 MaxDP=7.98D-06 DE=-1.94D-08 OVMax= 3.64D-05 - - Cycle 9 Pass 1 IDiag 1: - E= -284.307879085505 Delta-E= -0.000000001209 Rises=F Damp=F - DIIS: error= 5.24D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -284.307879085505 IErMin= 3 ErrMin= 4.30D-06 - ErrMax= 5.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-09 BMatP= 3.09D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.351D-01 0.755D-01 0.525D+00 0.434D+00 - Coeff: -0.351D-01 0.755D-01 0.525D+00 0.434D+00 - Gap= 0.133 Goal= None Shift= 0.000 - RMSDP=5.53D-07 MaxDP=9.32D-06 DE=-1.21D-09 OVMax= 4.66D-05 - - Cycle 10 Pass 1 IDiag 1: - E= -284.307879087435 Delta-E= -0.000000001930 Rises=F Damp=F - DIIS: error= 2.63D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -284.307879087435 IErMin= 5 ErrMin= 2.63D-06 - ErrMax= 2.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.69D-10 BMatP= 2.88D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.796D-01-0.295D-01 0.202D+00 0.394D+00 0.513D+00 - Coeff: -0.796D-01-0.295D-01 0.202D+00 0.394D+00 0.513D+00 - Gap= 0.133 Goal= None Shift= 0.000 - RMSDP=2.28D-07 MaxDP=2.77D-06 DE=-1.93D-09 OVMax= 1.59D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -284.307879088229 Delta-E= -0.000000000794 Rises=F Damp=F - DIIS: error= 6.54D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -284.307879088229 IErMin= 6 ErrMin= 6.54D-07 - ErrMax= 6.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-11 BMatP= 8.69D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.436D-01-0.271D-01 0.660D-01 0.202D+00 0.302D+00 0.501D+00 - Coeff: -0.436D-01-0.271D-01 0.660D-01 0.202D+00 0.302D+00 0.501D+00 - Gap= 0.133 Goal= None Shift= 0.000 - RMSDP=5.50D-08 MaxDP=9.59D-07 DE=-7.94D-10 OVMax= 3.49D-06 - - Cycle 12 Pass 1 IDiag 1: - E= -284.307879088261 Delta-E= -0.000000000032 Rises=F Damp=F - DIIS: error= 2.75D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -284.307879088261 IErMin= 7 ErrMin= 2.75D-07 - ErrMax= 2.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.63D-12 BMatP= 3.97D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.218D-01-0.163D-01 0.206D-01 0.986D-01 0.150D+00 0.350D+00 - Coeff-Com: 0.419D+00 - Coeff: -0.218D-01-0.163D-01 0.206D-01 0.986D-01 0.150D+00 0.350D+00 - Coeff: 0.419D+00 - Gap= 0.133 Goal= None Shift= 0.000 - RMSDP=1.81D-08 MaxDP=2.97D-07 DE=-3.22D-11 OVMax= 9.86D-07 - - Cycle 13 Pass 1 IDiag 1: - E= -284.307879088271 Delta-E= -0.000000000009 Rises=F Damp=F - DIIS: error= 9.15D-08 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -284.307879088271 IErMin= 8 ErrMin= 9.15D-08 - ErrMax= 9.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-13 BMatP= 9.63D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.731D-03-0.245D-02-0.689D-02 0.306D-02-0.258D-02 0.507D-01 - Coeff-Com: 0.197D+00 0.762D+00 - Coeff: -0.731D-03-0.245D-02-0.689D-02 0.306D-02-0.258D-02 0.507D-01 - Coeff: 0.197D+00 0.762D+00 - Gap= 0.133 Goal= None Shift= 0.000 - RMSDP=6.92D-09 MaxDP=1.93D-07 DE=-9.27D-12 OVMax= 4.57D-07 - - SCF Done: E(RB3LYP) = -284.307879088 A.U. after 13 cycles - NFock= 13 Conv=0.69D-08 -V/T= 2.0029 - KE= 2.834746428028D+02 PE=-1.015867525699D+03 EE= 2.739190405799D+02 - Leave Link 502 at Mon Sep 20 08:37:59 2021, MaxMem= 1879048192 cpu: 19.3 elap: 2.8 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Mon Sep 20 08:38:00 2021, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Mon Sep 20 08:38:00 2021, MaxMem= 1879048192 cpu: 1.3 elap: 0.2 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Sep 20 08:38:00 2021, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Sep 20 08:38:01 2021, MaxMem= 1879048192 cpu: 6.3 elap: 0.8 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) - Dipole =-1.87455118D+00-3.09279783D-01 5.06862890D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000270933 0.000226702 -0.000357746 - 2 7 0.000182495 -0.000154785 0.000196467 - 3 8 0.000318399 -0.000221270 0.000232628 - 4 6 -0.000227027 0.000320662 -0.000040903 - 5 6 -0.000071869 -0.000087033 -0.000006799 - 6 1 0.000007647 -0.000075453 0.000072384 - 7 1 0.000017431 -0.000063208 -0.000118811 - 8 1 -0.000014539 0.000063293 -0.000067931 - 9 1 0.000043351 -0.000053278 -0.000003451 - 10 1 0.000015044 0.000044370 0.000094162 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000357746 RMS 0.000160826 - Leave Link 716 at Mon Sep 20 08:38:01 2021, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000457088 RMS 0.000127355 - Search for a saddle point. - Step number 7 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 4 5 - 6 7 - ITU= 0 0 0 0 0 0 0 - Eigenvalues --- -0.23809 0.00112 0.00233 0.01560 0.02257 - Eigenvalues --- 0.03390 0.03761 0.04678 0.06531 0.07942 - Eigenvalues --- 0.08844 0.10654 0.12485 0.14644 0.15902 - Eigenvalues --- 0.26829 0.31195 0.32483 0.32859 0.33192 - Eigenvalues --- 0.33642 0.34151 0.39402 0.84110 - Eigenvectors required to have negative eigenvalues: - R2 R4 A3 A5 A7 - 1 0.53598 -0.53068 -0.28873 0.27312 -0.25837 - A6 A2 R1 D1 A4 - 1 0.25502 -0.24973 -0.13847 0.11636 0.08240 - RFO step: Lambda0=5.524777895D-07 Lambda=-3.83486085D-06. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00245960 RMS(Int)= 0.00002450 - Iteration 2 RMS(Cart)= 0.00001851 RMS(Int)= 0.00000841 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000841 - ITry= 1 IFail=0 DXMaxC= 1.02D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.44070 0.00046 0.00000 0.00047 0.00047 2.44117 - R2 3.96218 -0.00012 0.00000 0.00690 0.00688 3.96906 - R3 2.26552 0.00042 0.00000 0.00045 0.00045 2.26597 - R4 3.88803 0.00038 0.00000 0.00616 0.00617 3.89420 - R5 2.79851 0.00004 0.00000 -0.00024 -0.00024 2.79827 - R6 2.04504 -0.00010 0.00000 -0.00041 -0.00041 2.04462 - R7 2.04621 -0.00011 0.00000 -0.00042 -0.00042 2.04579 - R8 2.05881 -0.00009 0.00000 -0.00026 -0.00026 2.05855 - R9 2.08091 -0.00007 0.00000 -0.00010 -0.00010 2.08082 - R10 2.05786 -0.00010 0.00000 -0.00028 -0.00028 2.05758 - A1 2.06397 0.00023 0.00000 0.00041 0.00037 2.06434 - A2 2.78396 -0.00000 0.00000 0.00490 0.00488 2.78884 - A3 1.80089 0.00002 0.00000 0.00017 0.00016 1.80104 - A4 1.42334 -0.00005 0.00000 -0.00176 -0.00175 1.42159 - A5 2.05272 -0.00001 0.00000 -0.00239 -0.00238 2.05034 - A6 1.81151 -0.00002 0.00000 -0.00098 -0.00097 1.81055 - A7 1.95892 0.00005 0.00000 -0.00195 -0.00195 1.95697 - A8 1.51934 -0.00007 0.00000 -0.00099 -0.00099 1.51835 - A9 2.04922 0.00001 0.00000 0.00077 0.00077 2.04998 - A10 2.05010 0.00002 0.00000 0.00079 0.00079 2.05089 - A11 1.98792 -0.00002 0.00000 0.00103 0.00103 1.98895 - A12 1.95586 0.00000 0.00000 0.00005 0.00005 1.95591 - A13 1.86829 0.00001 0.00000 -0.00003 -0.00003 1.86826 - A14 1.94350 0.00001 0.00000 0.00020 0.00020 1.94370 - A15 1.88869 -0.00001 0.00000 -0.00029 -0.00029 1.88840 - A16 1.91859 -0.00001 0.00000 0.00013 0.00013 1.91872 - A17 1.88610 -0.00001 0.00000 -0.00008 -0.00008 1.88602 - D1 -2.41060 0.00003 0.00000 0.01380 0.01380 -2.39680 - D2 1.64256 -0.00000 0.00000 0.01475 0.01475 1.65731 - D3 -0.35861 0.00004 0.00000 0.01430 0.01431 -0.34430 - D4 1.48372 0.00004 0.00000 -0.00153 -0.00153 1.48219 - D5 -2.73141 0.00004 0.00000 -0.00188 -0.00188 -2.73328 - D6 -0.67343 0.00004 0.00000 -0.00189 -0.00189 -0.67532 - D7 0.83321 -0.00007 0.00000 -0.00049 -0.00049 0.83272 - D8 2.90127 -0.00007 0.00000 -0.00083 -0.00083 2.90043 - D9 -1.32394 -0.00007 0.00000 -0.00084 -0.00084 -1.32478 - D10 3.00599 -0.00001 0.00000 -0.00330 -0.00330 3.00269 - D11 -1.20913 -0.00001 0.00000 -0.00364 -0.00365 -1.21278 - D12 0.84884 -0.00001 0.00000 -0.00365 -0.00366 0.84519 - D13 -0.80553 0.00002 0.00000 0.00096 0.00096 -0.80457 - D14 1.26253 0.00002 0.00000 0.00061 0.00062 1.26314 - D15 -2.96268 0.00002 0.00000 0.00060 0.00061 -2.96207 - Item Value Threshold Converged? - Maximum Force 0.000457 0.000015 NO - RMS Force 0.000127 0.000010 NO - Maximum Displacement 0.010239 0.000060 NO - RMS Displacement 0.002468 0.000040 NO - Predicted change in Energy=-1.640636D-06 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Sep 20 08:38:01 2021, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.137826 -0.208200 -1.236513 - 2 7 0 1.459147 -0.494816 -0.018572 - 3 8 0 2.516336 -1.024540 0.180385 - 4 6 0 -0.058834 0.894502 0.091445 - 5 6 0 -1.282894 0.069400 0.208047 - 6 1 0 -0.015266 1.610693 -0.718386 - 7 1 0 0.400698 1.239761 1.008840 - 8 1 0 -1.179636 -0.711942 0.960040 - 9 1 0 -2.096882 0.741926 0.520457 - 10 1 0 -1.557306 -0.370706 -0.749316 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 N 1.291811 0.000000 - 3 O 2.138762 1.199099 0.000000 - 4 C 2.100337 2.060722 3.212808 0.000000 - 5 C 2.832613 2.808645 3.953684 1.480780 0.000000 - 6 H 2.215050 2.663982 3.763144 1.081968 2.200169 - 7 H 2.771562 2.276982 3.207697 1.082583 2.201248 - 8 H 3.232527 2.822765 3.790223 2.142736 1.089335 - 9 H 3.801712 3.803345 4.951549 2.088294 1.101122 - 10 H 2.743629 3.106184 4.229232 2.133787 1.088825 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.814918 0.000000 - 8 H 3.093139 2.511769 0.000000 - 9 H 2.573445 2.593119 1.774347 0.000000 - 10 H 2.510933 3.085206 1.783529 1.772404 0.000000 - Stoichiometry C2H5NO2 - Framework group C1[X(C2H5NO2)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.08D-02 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 0.554469 1.018057 -0.268090 - 2 7 0 0.851266 -0.210120 0.000742 - 3 8 0 2.006088 -0.532465 -0.017114 - 4 6 0 -1.060763 0.094541 0.706364 - 5 6 0 -1.923310 -0.346933 -0.413379 - 6 1 0 -1.202347 1.100595 1.078472 - 7 1 0 -0.830944 -0.630749 1.476510 - 8 1 0 -1.617038 -1.314590 -0.808966 - 9 1 0 -2.944710 -0.446288 -0.014205 - 10 1 0 -1.943834 0.391489 -1.213286 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.1331362 3.0014117 2.7957621 - Leave Link 202 at Mon Sep 20 08:38:01 2021, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 125 symmetry adapted cartesian basis functions of A symmetry. - There are 120 symmetry adapted basis functions of A symmetry. - 120 basis functions, 200 primitive gaussians, 125 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 174.0777556852 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Mon Sep 20 08:38:01 2021, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 120 RedAO= T EigKep= 3.06D-03 NBF= 120 - NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 125 125 125 125 125 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Mon Sep 20 08:38:01 2021, MaxMem= 1879048192 cpu: 0.9 elap: 0.1 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Sep 20 08:38:01 2021, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999995 0.003136 0.000321 0.000096 Ang= 0.36 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Mon Sep 20 08:38:01 2021, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) - Keep R1 ints in memory in canonical form, NReq=33970429. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 1879048192 LenX= 1852657101 LenY= 1852641035 - Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -284.307848934533 - DIIS: error= 3.34D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -284.307848934533 IErMin= 1 ErrMin= 3.34D-04 - ErrMax= 3.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-05 BMatP= 1.73D-05 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.34D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.559 Goal= None Shift= 0.000 - RMSDP=5.03D-05 MaxDP=7.18D-04 OVMax= 2.93D-03 - - Cycle 2 Pass 1 IDiag 1: - E= -284.307879837863 Delta-E= -0.000030903330 Rises=F Damp=F - DIIS: error= 6.36D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -284.307879837863 IErMin= 2 ErrMin= 6.36D-05 - ErrMax= 6.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.42D-07 BMatP= 1.73D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.557D-01 0.106D+01 - Coeff: -0.557D-01 0.106D+01 - Gap= 0.132 Goal= None Shift= 0.000 - RMSDP=1.22D-05 MaxDP=2.47D-04 DE=-3.09D-05 OVMax= 8.54D-04 - - Cycle 3 Pass 1 IDiag 1: - E= -284.307879857643 Delta-E= -0.000000019780 Rises=F Damp=F - DIIS: error= 9.48D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -284.307879857643 IErMin= 2 ErrMin= 6.36D-05 - ErrMax= 9.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 6.42D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.530D-01 0.636D+00 0.417D+00 - Coeff: -0.530D-01 0.636D+00 0.417D+00 - Gap= 0.132 Goal= None Shift= 0.000 - RMSDP=8.98D-06 MaxDP=2.09D-04 DE=-1.98D-08 OVMax= 7.21D-04 - - Cycle 4 Pass 1 IDiag 1: - E= -284.307880631274 Delta-E= -0.000000773631 Rises=F Damp=F - DIIS: error= 4.56D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -284.307880631274 IErMin= 4 ErrMin= 4.56D-05 - ErrMax= 4.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-07 BMatP= 6.42D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.266D-01 0.274D+00 0.316D+00 0.437D+00 - Coeff: -0.266D-01 0.274D+00 0.316D+00 0.437D+00 - Gap= 0.132 Goal= None Shift= 0.000 - RMSDP=4.12D-06 MaxDP=6.53D-05 DE=-7.74D-07 OVMax= 2.57D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -284.307880757290 Delta-E= -0.000000126015 Rises=F Damp=F - DIIS: error= 3.32D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -284.307880757290 IErMin= 5 ErrMin= 3.32D-05 - ErrMax= 3.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-07 BMatP= 2.65D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.631D-02 0.523D-01 0.171D+00 0.390D+00 0.393D+00 - Coeff: -0.631D-02 0.523D-01 0.171D+00 0.390D+00 0.393D+00 - Gap= 0.132 Goal= None Shift= 0.000 - RMSDP=2.17D-06 MaxDP=4.66D-05 DE=-1.26D-07 OVMax= 1.34D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -284.307880848187 Delta-E= -0.000000090898 Rises=F Damp=F - DIIS: error= 6.17D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -284.307880848187 IErMin= 6 ErrMin= 6.17D-06 - ErrMax= 6.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-09 BMatP= 1.16D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.157D-02-0.288D-01 0.186D-01 0.610D-01 0.177D+00 0.770D+00 - Coeff: 0.157D-02-0.288D-01 0.186D-01 0.610D-01 0.177D+00 0.770D+00 - Gap= 0.132 Goal= None Shift= 0.000 - RMSDP=7.92D-07 MaxDP=1.11D-05 DE=-9.09D-08 OVMax= 5.34D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -284.307880850730 Delta-E= -0.000000002543 Rises=F Damp=F - DIIS: error= 4.72D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -284.307880850730 IErMin= 7 ErrMin= 4.72D-06 - ErrMax= 4.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-09 BMatP= 4.00D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.234D-02-0.328D-01-0.173D-01-0.340D-01 0.630D-01 0.610D+00 - Coeff-Com: 0.408D+00 - Coeff: 0.234D-02-0.328D-01-0.173D-01-0.340D-01 0.630D-01 0.610D+00 - Coeff: 0.408D+00 - Gap= 0.132 Goal= None Shift= 0.000 - RMSDP=4.00D-07 MaxDP=5.12D-06 DE=-2.54D-09 OVMax= 2.64D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -284.307880853321 Delta-E= -0.000000002590 Rises=F Damp=F - DIIS: error= 6.44D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -284.307880853321 IErMin= 8 ErrMin= 6.44D-07 - ErrMax= 6.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.72D-11 BMatP= 2.85D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.948D-03-0.127D-01-0.120D-01-0.320D-01 0.571D-02 0.188D+00 - Coeff-Com: 0.177D+00 0.685D+00 - Coeff: 0.948D-03-0.127D-01-0.120D-01-0.320D-01 0.571D-02 0.188D+00 - Coeff: 0.177D+00 0.685D+00 - Gap= 0.132 Goal= None Shift= 0.000 - RMSDP=9.44D-08 MaxDP=1.35D-06 DE=-2.59D-09 OVMax= 6.03D-06 - - Cycle 9 Pass 1 IDiag 1: - E= -284.307880853408 Delta-E= -0.000000000087 Rises=F Damp=F - DIIS: error= 2.52D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -284.307880853408 IErMin= 9 ErrMin= 2.52D-07 - ErrMax= 2.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.28D-12 BMatP= 7.72D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.494D-04-0.156D-03-0.209D-02-0.978D-02-0.616D-02-0.715D-02 - Coeff-Com: 0.157D-01 0.283D+00 0.727D+00 - Coeff: 0.494D-04-0.156D-03-0.209D-02-0.978D-02-0.616D-02-0.715D-02 - Coeff: 0.157D-01 0.283D+00 0.727D+00 - Gap= 0.132 Goal= None Shift= 0.000 - RMSDP=2.66D-08 MaxDP=5.93D-07 DE=-8.72D-11 OVMax= 1.90D-06 - - Cycle 10 Pass 1 IDiag 1: - E= -284.307880853415 Delta-E= -0.000000000007 Rises=F Damp=F - DIIS: error= 5.50D-08 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -284.307880853415 IErMin=10 ErrMin= 5.50D-08 - ErrMax= 5.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-13 BMatP= 7.28D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.476D-04 0.892D-03 0.322D-03-0.134D-02-0.187D-02-0.121D-01 - Coeff-Com: -0.464D-02 0.595D-01 0.268D+00 0.691D+00 - Coeff: -0.476D-04 0.892D-03 0.322D-03-0.134D-02-0.187D-02-0.121D-01 - Coeff: -0.464D-02 0.595D-01 0.268D+00 0.691D+00 - Gap= 0.132 Goal= None Shift= 0.000 - RMSDP=6.35D-09 MaxDP=1.55D-07 DE=-7.16D-12 OVMax= 2.93D-07 - - SCF Done: E(RB3LYP) = -284.307880853 A.U. after 10 cycles - NFock= 10 Conv=0.64D-08 -V/T= 2.0029 - KE= 2.834724779800D+02 PE=-1.015693580307D+03 EE= 2.738354657880D+02 - Leave Link 502 at Mon Sep 20 08:38:04 2021, MaxMem= 1879048192 cpu: 18.0 elap: 2.5 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Mon Sep 20 08:38:04 2021, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Mon Sep 20 08:38:04 2021, MaxMem= 1879048192 cpu: 1.4 elap: 0.2 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Sep 20 08:38:04 2021, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Sep 20 08:38:05 2021, MaxMem= 1879048192 cpu: 6.5 elap: 0.8 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) - Dipole =-1.88051632D+00-3.06635482D-01 5.09135032D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000072622 0.000049105 0.000045726 - 2 7 0.000094298 -0.000019308 -0.000063121 - 3 8 -0.000019603 -0.000018248 0.000057107 - 4 6 -0.000006477 0.000009879 -0.000032652 - 5 6 0.000004017 -0.000010346 -0.000003913 - 6 1 -0.000004112 -0.000006584 0.000010080 - 7 1 0.000001152 -0.000007769 -0.000016459 - 8 1 -0.000000094 0.000001114 -0.000002403 - 9 1 0.000003139 0.000000388 0.000001913 - 10 1 0.000000301 0.000001769 0.000003722 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000094298 RMS 0.000031027 - Leave Link 716 at Mon Sep 20 08:38:05 2021, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000077164 RMS 0.000018474 - Search for a saddle point. - Step number 8 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 4 5 - 6 7 8 - ITU= 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.23772 0.00104 0.00185 0.01569 0.02259 - Eigenvalues --- 0.03390 0.03760 0.04673 0.06539 0.07940 - Eigenvalues --- 0.08843 0.10648 0.12485 0.14643 0.15901 - Eigenvalues --- 0.26780 0.31195 0.32482 0.32859 0.33192 - Eigenvalues --- 0.33641 0.34146 0.39403 0.84116 - Eigenvectors required to have negative eigenvalues: - R2 R4 A3 A5 A7 - 1 0.53477 -0.53045 -0.29018 0.27455 -0.25844 - A6 A2 R1 D1 A4 - 1 0.25599 -0.25273 -0.13856 0.11127 0.08277 - RFO step: Lambda0=1.804682741D-08 Lambda=-1.60983569D-07. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00092037 RMS(Int)= 0.00000207 - Iteration 2 RMS(Cart)= 0.00000269 RMS(Int)= 0.00000093 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 - ITry= 1 IFail=0 DXMaxC= 3.74D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.44117 0.00001 0.00000 -0.00010 -0.00010 2.44107 - R2 3.96906 -0.00008 0.00000 0.00034 0.00034 3.96940 - R3 2.26597 0.00000 0.00000 -0.00001 -0.00001 2.26596 - R4 3.89420 0.00005 0.00000 0.00033 0.00033 3.89453 - R5 2.79827 -0.00000 0.00000 -0.00001 -0.00001 2.79826 - R6 2.04462 -0.00001 0.00000 -0.00004 -0.00004 2.04459 - R7 2.04579 -0.00002 0.00000 -0.00005 -0.00005 2.04574 - R8 2.05855 -0.00000 0.00000 -0.00001 -0.00001 2.05854 - R9 2.08082 -0.00000 0.00000 0.00000 0.00000 2.08082 - R10 2.05758 -0.00000 0.00000 0.00000 0.00000 2.05758 - A1 2.06434 0.00006 0.00000 0.00019 0.00019 2.06453 - A2 2.78884 0.00000 0.00000 0.00174 0.00174 2.79058 - A3 1.80104 -0.00002 0.00000 0.00028 0.00028 1.80132 - A4 1.42159 0.00001 0.00000 -0.00012 -0.00012 1.42147 - A5 2.05034 0.00001 0.00000 -0.00030 -0.00030 2.05005 - A6 1.81055 0.00000 0.00000 -0.00038 -0.00038 1.81016 - A7 1.95697 0.00000 0.00000 0.00019 0.00019 1.95716 - A8 1.51835 -0.00001 0.00000 0.00013 0.00013 1.51847 - A9 2.04998 0.00000 0.00000 -0.00003 -0.00003 2.04996 - A10 2.05089 0.00000 0.00000 0.00003 0.00003 2.05092 - A11 1.98895 -0.00000 0.00000 0.00007 0.00007 1.98902 - A12 1.95591 0.00000 0.00000 0.00003 0.00003 1.95594 - A13 1.86826 -0.00000 0.00000 -0.00003 -0.00003 1.86823 - A14 1.94370 0.00000 0.00000 0.00002 0.00002 1.94372 - A15 1.88840 0.00000 0.00000 0.00000 0.00000 1.88841 - A16 1.91872 -0.00000 0.00000 0.00001 0.00001 1.91873 - A17 1.88602 0.00000 0.00000 -0.00004 -0.00004 1.88598 - D1 -2.39680 0.00001 0.00000 0.00498 0.00498 -2.39182 - D2 1.65731 0.00001 0.00000 0.00517 0.00517 1.66248 - D3 -0.34430 0.00001 0.00000 0.00502 0.00502 -0.33929 - D4 1.48219 0.00000 0.00000 0.00004 0.00004 1.48222 - D5 -2.73328 -0.00000 0.00000 0.00004 0.00004 -2.73324 - D6 -0.67532 -0.00000 0.00000 -0.00001 -0.00001 -0.67532 - D7 0.83272 -0.00001 0.00000 0.00012 0.00012 0.83284 - D8 2.90043 -0.00001 0.00000 0.00013 0.00013 2.90056 - D9 -1.32478 -0.00001 0.00000 0.00008 0.00008 -1.32471 - D10 3.00269 0.00000 0.00000 0.00004 0.00004 3.00273 - D11 -1.21278 -0.00000 0.00000 0.00005 0.00005 -1.21273 - D12 0.84519 -0.00000 0.00000 -0.00001 -0.00001 0.84518 - D13 -0.80457 0.00000 0.00000 0.00017 0.00017 -0.80440 - D14 1.26314 0.00000 0.00000 0.00018 0.00018 1.26332 - D15 -2.96207 0.00000 0.00000 0.00013 0.00013 -2.96195 - Item Value Threshold Converged? - Maximum Force 0.000077 0.000015 NO - RMS Force 0.000018 0.000010 NO - Maximum Displacement 0.003740 0.000060 NO - RMS Displacement 0.000922 0.000040 NO - Predicted change in Energy=-7.149680D-08 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Sep 20 08:38:05 2021, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.138638 -0.207086 -1.236593 - 2 7 0 1.459244 -0.494359 -0.018677 - 3 8 0 2.515147 -1.026519 0.180567 - 4 6 0 -0.058998 0.894932 0.091335 - 5 6 0 -1.282641 0.069248 0.208156 - 6 1 0 -0.015865 1.610991 -0.718611 - 7 1 0 0.400508 1.240468 1.008608 - 8 1 0 -1.178992 -0.711902 0.960289 - 9 1 0 -2.096930 0.741457 0.520465 - 10 1 0 -1.556921 -0.371153 -0.749111 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 N 1.291756 0.000000 - 3 O 2.138830 1.199093 0.000000 - 4 C 2.100516 2.060895 3.213434 0.000000 - 5 C 2.833064 2.808387 3.952804 1.480777 0.000000 - 6 H 2.215082 2.664274 3.764440 1.081950 2.200134 - 7 H 2.771494 2.277249 3.208828 1.082558 2.201243 - 8 H 3.233039 2.822409 3.788616 2.142752 1.089332 - 9 H 3.802090 3.803195 4.951013 2.088271 1.101122 - 10 H 2.744192 3.105795 4.227947 2.133798 1.088826 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.814922 0.000000 - 8 H 3.093123 2.511754 0.000000 - 9 H 2.573370 2.593163 1.774348 0.000000 - 10 H 2.510912 3.085195 1.783532 1.772382 0.000000 - Stoichiometry C2H5NO2 - Framework group C1[X(C2H5NO2)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 5.36D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 0.554880 1.017606 -0.270399 - 2 7 0 0.851245 -0.209755 0.002344 - 3 8 0 2.005735 -0.533215 -0.016302 - 4 6 0 -1.061342 0.097363 0.705893 - 5 6 0 -1.922803 -0.348794 -0.412825 - 6 1 0 -1.203527 1.104841 1.073841 - 7 1 0 -0.831888 -0.624792 1.479053 - 8 1 0 -1.615989 -1.317953 -0.804283 - 9 1 0 -2.944522 -0.446770 -0.014126 - 10 1 0 -1.942842 0.386422 -1.215693 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.1252518 3.0019013 2.7957957 - Leave Link 202 at Mon Sep 20 08:38:05 2021, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 125 symmetry adapted cartesian basis functions of A symmetry. - There are 120 symmetry adapted basis functions of A symmetry. - 120 basis functions, 200 primitive gaussians, 125 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 174.0752117564 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Mon Sep 20 08:38:05 2021, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 120 RedAO= T EigKep= 3.06D-03 NBF= 120 - NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 125 125 125 125 125 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Mon Sep 20 08:38:05 2021, MaxMem= 1879048192 cpu: 0.9 elap: 0.1 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Sep 20 08:38:05 2021, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 0.999999 0.001570 0.000097 0.000017 Ang= 0.18 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Mon Sep 20 08:38:05 2021, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) - Keep R1 ints in memory in canonical form, NReq=33970429. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 1879048192 LenX= 1852657101 LenY= 1852641035 - Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -284.307876835040 - DIIS: error= 1.20D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -284.307876835040 IErMin= 1 ErrMin= 1.20D-04 - ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-06 BMatP= 2.29D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.559 Goal= None Shift= 0.000 - RMSDP=1.73D-05 MaxDP=2.66D-04 OVMax= 8.94D-04 - - Cycle 2 Pass 1 IDiag 1: - E= -284.307880836727 Delta-E= -0.000004001688 Rises=F Damp=F - DIIS: error= 2.33D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -284.307880836727 IErMin= 2 ErrMin= 2.33D-05 - ErrMax= 2.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-08 BMatP= 2.29D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.684D-01 0.107D+01 - Coeff: -0.684D-01 0.107D+01 - Gap= 0.132 Goal= None Shift= 0.000 - RMSDP=4.85D-06 MaxDP=6.12D-05 DE=-4.00D-06 OVMax= 3.40D-04 - - Cycle 3 Pass 1 IDiag 1: - E= -284.307880705195 Delta-E= 0.000000131533 Rises=F Damp=F - DIIS: error= 5.40D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -284.307880836727 IErMin= 2 ErrMin= 2.33D-05 - ErrMax= 5.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-07 BMatP= 7.29D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.622D-01 0.774D+00 0.288D+00 - Coeff: -0.622D-01 0.774D+00 0.288D+00 - Gap= 0.132 Goal= None Shift= 0.000 - RMSDP=4.13D-06 MaxDP=7.11D-05 DE= 1.32D-07 OVMax= 2.97D-04 - - Cycle 4 Pass 1 IDiag 1: - E= -284.307880918066 Delta-E= -0.000000212871 Rises=F Damp=F - DIIS: error= 1.98D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -284.307880918066 IErMin= 4 ErrMin= 1.98D-05 - ErrMax= 1.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-08 BMatP= 7.29D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.168D-01 0.185D+00 0.242D+00 0.590D+00 - Coeff: -0.168D-01 0.185D+00 0.242D+00 0.590D+00 - Gap= 0.132 Goal= None Shift= 0.000 - RMSDP=1.05D-06 MaxDP=1.86D-05 DE=-2.13D-07 OVMax= 6.66D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -284.307880942726 Delta-E= -0.000000024660 Rises=F Damp=F - DIIS: error= 5.94D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -284.307880942726 IErMin= 5 ErrMin= 5.94D-06 - ErrMax= 5.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-09 BMatP= 3.41D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.507D-02 0.472D-01 0.132D+00 0.358D+00 0.467D+00 - Coeff: -0.507D-02 0.472D-01 0.132D+00 0.358D+00 0.467D+00 - Gap= 0.132 Goal= None Shift= 0.000 - RMSDP=3.83D-07 MaxDP=1.01D-05 DE=-2.47D-08 OVMax= 2.14D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -284.307880945359 Delta-E= -0.000000002633 Rises=F Damp=F - DIIS: error= 1.37D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -284.307880945359 IErMin= 6 ErrMin= 1.37D-06 - ErrMax= 1.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-10 BMatP= 2.91D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.271D-02-0.405D-01-0.106D-01-0.236D-01 0.208D+00 0.864D+00 - Coeff: 0.271D-02-0.405D-01-0.106D-01-0.236D-01 0.208D+00 0.864D+00 - Gap= 0.132 Goal= None Shift= 0.000 - RMSDP=2.30D-07 MaxDP=3.61D-06 DE=-2.63D-09 OVMax= 2.05D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -284.307880945669 Delta-E= -0.000000000310 Rises=F Damp=F - DIIS: error= 7.61D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -284.307880945669 IErMin= 7 ErrMin= 7.61D-07 - ErrMax= 7.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-11 BMatP= 2.36D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.204D-02-0.292D-01-0.137D-01-0.367D-01 0.106D+00 0.564D+00 - Coeff-Com: 0.408D+00 - Coeff: 0.204D-02-0.292D-01-0.137D-01-0.367D-01 0.106D+00 0.564D+00 - Coeff: 0.408D+00 - Gap= 0.132 Goal= None Shift= 0.000 - RMSDP=5.34D-08 MaxDP=8.44D-07 DE=-3.10D-10 OVMax= 3.19D-06 - - Cycle 8 Pass 1 IDiag 1: - E= -284.307880945708 Delta-E= -0.000000000039 Rises=F Damp=F - DIIS: error= 1.86D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -284.307880945708 IErMin= 8 ErrMin= 1.86D-07 - ErrMax= 1.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-12 BMatP= 5.13D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.469D-03-0.608D-02-0.671D-02-0.235D-01-0.662D-02 0.863D-01 - Coeff-Com: 0.257D+00 0.699D+00 - Coeff: 0.469D-03-0.608D-02-0.671D-02-0.235D-01-0.662D-02 0.863D-01 - Coeff: 0.257D+00 0.699D+00 - Gap= 0.132 Goal= None Shift= 0.000 - RMSDP=2.78D-08 MaxDP=3.93D-07 DE=-3.93D-11 OVMax= 1.80D-06 - - Cycle 9 Pass 1 IDiag 1: - E= -284.307880945715 Delta-E= -0.000000000007 Rises=F Damp=F - DIIS: error= 3.86D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -284.307880945715 IErMin= 9 ErrMin= 3.86D-08 - ErrMax= 3.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-13 BMatP= 6.52D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.225D-04 0.790D-03-0.782D-03-0.509D-02-0.112D-01-0.133D-01 - Coeff-Com: 0.546D-01 0.273D+00 0.702D+00 - Coeff: -0.225D-04 0.790D-03-0.782D-03-0.509D-02-0.112D-01-0.133D-01 - Coeff: 0.546D-01 0.273D+00 0.702D+00 - Gap= 0.132 Goal= None Shift= 0.000 - RMSDP=5.34D-09 MaxDP=9.75D-08 DE=-7.28D-12 OVMax= 3.37D-07 - - SCF Done: E(RB3LYP) = -284.307880946 A.U. after 9 cycles - NFock= 9 Conv=0.53D-08 -V/T= 2.0029 - KE= 2.834725237313D+02 PE=-1.015688681964D+03 EE= 2.738330655302D+02 - Leave Link 502 at Mon Sep 20 08:38:08 2021, MaxMem= 1879048192 cpu: 16.5 elap: 2.3 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Mon Sep 20 08:38:08 2021, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Mon Sep 20 08:38:08 2021, MaxMem= 1879048192 cpu: 1.5 elap: 0.2 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Sep 20 08:38:08 2021, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Sep 20 08:38:09 2021, MaxMem= 1879048192 cpu: 6.4 elap: 0.8 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) - Dipole =-1.88088617D+00-3.04827120D-01 5.09786872D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000034828 0.000025190 0.000021002 - 2 7 0.000034625 -0.000006482 -0.000014034 - 3 8 -0.000005140 -0.000007418 0.000019622 - 4 6 0.000001057 -0.000002053 -0.000024405 - 5 6 0.000003036 -0.000004802 -0.000002347 - 6 1 -0.000002452 -0.000001624 0.000004921 - 7 1 0.000002564 -0.000004096 -0.000005259 - 8 1 0.000000071 0.000000037 -0.000001015 - 9 1 0.000001023 0.000000600 0.000000495 - 10 1 0.000000044 0.000000647 0.000001022 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000034828 RMS 0.000012806 - Leave Link 716 at Mon Sep 20 08:38:09 2021, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000039555 RMS 0.000008371 - Search for a saddle point. - Step number 9 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 4 5 - 6 7 8 9 - ITU= 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.23744 0.00098 0.00155 0.01552 0.02257 - Eigenvalues --- 0.03390 0.03759 0.04667 0.06537 0.07938 - Eigenvalues --- 0.08842 0.10644 0.12485 0.14641 0.15901 - Eigenvalues --- 0.26688 0.31195 0.32484 0.32859 0.33192 - Eigenvalues --- 0.33641 0.34146 0.39406 0.84119 - Eigenvectors required to have negative eigenvalues: - R2 R4 A3 A5 A7 - 1 0.53675 -0.52775 -0.29233 0.27541 -0.26010 - A6 A2 R1 D1 A4 - 1 0.25696 -0.25456 -0.13850 0.10270 0.08259 - RFO step: Lambda0=4.421050276D-09 Lambda=-3.13124958D-08. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00039070 RMS(Int)= 0.00000051 - Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000025 - ITry= 1 IFail=0 DXMaxC= 1.58D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.44107 0.00001 0.00000 -0.00005 -0.00005 2.44101 - R2 3.96940 -0.00004 0.00000 -0.00008 -0.00008 3.96932 - R3 2.26596 0.00000 0.00000 -0.00001 -0.00001 2.26595 - R4 3.89453 0.00002 0.00000 -0.00012 -0.00012 3.89440 - R5 2.79826 -0.00000 0.00000 0.00001 0.00001 2.79827 - R6 2.04459 -0.00000 0.00000 -0.00002 -0.00002 2.04457 - R7 2.04574 -0.00000 0.00000 -0.00001 -0.00001 2.04572 - R8 2.05854 -0.00000 0.00000 -0.00000 -0.00000 2.05854 - R9 2.08082 -0.00000 0.00000 -0.00000 -0.00000 2.08082 - R10 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 - A1 2.06453 0.00003 0.00000 0.00010 0.00010 2.06463 - A2 2.79058 0.00000 0.00000 0.00089 0.00089 2.79147 - A3 1.80132 -0.00001 0.00000 0.00006 0.00006 1.80138 - A4 1.42147 0.00000 0.00000 0.00002 0.00002 1.42150 - A5 2.05005 0.00000 0.00000 0.00002 0.00002 2.05006 - A6 1.81016 0.00000 0.00000 -0.00011 -0.00011 1.81006 - A7 1.95716 0.00000 0.00000 0.00012 0.00012 1.95727 - A8 1.51847 -0.00001 0.00000 0.00010 0.00010 1.51857 - A9 2.04996 0.00000 0.00000 -0.00002 -0.00002 2.04993 - A10 2.05092 0.00000 0.00000 -0.00003 -0.00003 2.05089 - A11 1.98902 -0.00000 0.00000 -0.00001 -0.00001 1.98901 - A12 1.95594 0.00000 0.00000 0.00001 0.00001 1.95595 - A13 1.86823 -0.00000 0.00000 -0.00002 -0.00002 1.86821 - A14 1.94372 0.00000 0.00000 0.00002 0.00002 1.94374 - A15 1.88841 0.00000 0.00000 -0.00001 -0.00001 1.88840 - A16 1.91873 -0.00000 0.00000 0.00000 0.00000 1.91873 - A17 1.88598 0.00000 0.00000 -0.00000 -0.00000 1.88598 - D1 -2.39182 0.00000 0.00000 0.00231 0.00231 -2.38950 - D2 1.66248 0.00000 0.00000 0.00234 0.00235 1.66482 - D3 -0.33929 0.00000 0.00000 0.00230 0.00230 -0.33699 - D4 1.48222 0.00000 0.00000 -0.00007 -0.00007 1.48215 - D5 -2.73324 -0.00000 0.00000 -0.00008 -0.00008 -2.73333 - D6 -0.67532 -0.00000 0.00000 -0.00009 -0.00009 -0.67541 - D7 0.83284 -0.00000 0.00000 -0.00007 -0.00007 0.83277 - D8 2.90056 -0.00000 0.00000 -0.00009 -0.00009 2.90047 - D9 -1.32471 -0.00000 0.00000 -0.00009 -0.00009 -1.32480 - D10 3.00273 0.00000 0.00000 -0.00002 -0.00002 3.00271 - D11 -1.21273 0.00000 0.00000 -0.00003 -0.00003 -1.21277 - D12 0.84518 0.00000 0.00000 -0.00004 -0.00004 0.84515 - D13 -0.80440 0.00000 0.00000 -0.00012 -0.00012 -0.80452 - D14 1.26332 0.00000 0.00000 -0.00013 -0.00013 1.26319 - D15 -2.96195 0.00000 0.00000 -0.00014 -0.00014 -2.96209 - Item Value Threshold Converged? - Maximum Force 0.000040 0.000015 NO - RMS Force 0.000008 0.000010 YES - Maximum Displacement 0.001585 0.000060 NO - RMS Displacement 0.000391 0.000040 NO - Predicted change in Energy=-1.344721D-08 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Sep 20 08:38:09 2021, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.138856 -0.206694 -1.236588 - 2 7 0 1.459295 -0.494038 -0.018674 - 3 8 0 2.514590 -1.027358 0.180673 - 4 6 0 -0.059018 0.895084 0.091258 - 5 6 0 -1.282501 0.069170 0.208174 - 6 1 0 -0.016092 1.611113 -0.718715 - 7 1 0 0.400393 1.240797 1.008504 - 8 1 0 -1.178665 -0.711951 0.960313 - 9 1 0 -2.096877 0.741246 0.520543 - 10 1 0 -1.556791 -0.371292 -0.749060 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 N 1.291729 0.000000 - 3 O 2.138869 1.199089 0.000000 - 4 C 2.100473 2.060830 3.213601 0.000000 - 5 C 2.833092 2.808222 3.952345 1.480782 0.000000 - 6 H 2.215066 2.664298 3.764940 1.081941 2.200114 - 7 H 2.771460 2.277283 3.209308 1.082551 2.201220 - 8 H 3.233042 2.822186 3.787803 2.142761 1.089332 - 9 H 3.802113 3.803031 4.950667 2.088258 1.101122 - 10 H 2.744319 3.105690 4.227407 2.133815 1.088825 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.814904 0.000000 - 8 H 3.093111 2.511766 0.000000 - 9 H 2.573343 2.593070 1.774343 0.000000 - 10 H 2.510897 3.085196 1.783532 1.772379 0.000000 - Stoichiometry C2H5NO2 - Framework group C1[X(C2H5NO2)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 2.06D-03 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 0.554952 1.017411 -0.271325 - 2 7 0 0.851221 -0.209565 0.003116 - 3 8 0 2.005567 -0.533497 -0.016061 - 4 6 0 -1.061505 0.098455 0.705699 - 5 6 0 -1.922526 -0.349535 -0.412630 - 6 1 0 -1.203999 1.106459 1.072060 - 7 1 0 -0.832283 -0.622486 1.480049 - 8 1 0 -1.615418 -1.319224 -0.802542 - 9 1 0 -2.944345 -0.447107 -0.014089 - 10 1 0 -1.942470 0.384470 -1.216608 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.1222705 3.0022626 2.7959782 - Leave Link 202 at Mon Sep 20 08:38:09 2021, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 125 symmetry adapted cartesian basis functions of A symmetry. - There are 120 symmetry adapted basis functions of A symmetry. - 120 basis functions, 200 primitive gaussians, 125 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 174.0770036781 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Mon Sep 20 08:38:09 2021, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 120 RedAO= T EigKep= 3.06D-03 NBF= 120 - NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 125 125 125 125 125 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Mon Sep 20 08:38:09 2021, MaxMem= 1879048192 cpu: 1.0 elap: 0.1 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Sep 20 08:38:09 2021, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 1.000000 0.000609 0.000037 -0.000003 Ang= 0.07 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Mon Sep 20 08:38:09 2021, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) - Keep R1 ints in memory in canonical form, NReq=33970429. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 1879048192 LenX= 1852657101 LenY= 1852641035 - Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -284.307880000457 - DIIS: error= 6.07D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -284.307880000457 IErMin= 1 ErrMin= 6.07D-05 - ErrMax= 6.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-07 BMatP= 5.15D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.559 Goal= None Shift= 0.000 - RMSDP=8.65D-06 MaxDP=1.35D-04 OVMax= 5.20D-04 - - Cycle 2 Pass 1 IDiag 1: - E= -284.307880930095 Delta-E= -0.000000929638 Rises=F Damp=F - DIIS: error= 1.22D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -284.307880930095 IErMin= 2 ErrMin= 1.22D-05 - ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-08 BMatP= 5.15D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.710D-01 0.107D+01 - Coeff: -0.710D-01 0.107D+01 - Gap= 0.132 Goal= None Shift= 0.000 - RMSDP=2.51D-06 MaxDP=3.21D-05 DE=-9.30D-07 OVMax= 1.84D-04 - - Cycle 3 Pass 1 IDiag 1: - E= -284.307880897880 Delta-E= 0.000000032215 Rises=F Damp=F - DIIS: error= 2.82D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -284.307880930095 IErMin= 2 ErrMin= 1.22D-05 - ErrMax= 2.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-08 BMatP= 1.80D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.657D-01 0.781D+00 0.285D+00 - Coeff: -0.657D-01 0.781D+00 0.285D+00 - Gap= 0.132 Goal= None Shift= 0.000 - RMSDP=2.06D-06 MaxDP=3.63D-05 DE= 3.22D-08 OVMax= 1.47D-04 - - Cycle 4 Pass 1 IDiag 1: - E= -284.307880952510 Delta-E= -0.000000054629 Rises=F Damp=F - DIIS: error= 9.49D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -284.307880952510 IErMin= 4 ErrMin= 9.49D-06 - ErrMax= 9.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.94D-09 BMatP= 1.80D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.146D-01 0.153D+00 0.237D+00 0.625D+00 - Coeff: -0.146D-01 0.153D+00 0.237D+00 0.625D+00 - Gap= 0.132 Goal= None Shift= 0.000 - RMSDP=5.17D-07 MaxDP=8.43D-06 DE=-5.46D-08 OVMax= 3.16D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -284.307880958468 Delta-E= -0.000000005958 Rises=F Damp=F - DIIS: error= 1.79D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -284.307880958468 IErMin= 5 ErrMin= 1.79D-06 - ErrMax= 1.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-10 BMatP= 7.94D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.367D-02 0.271D-01 0.121D+00 0.343D+00 0.513D+00 - Coeff: -0.367D-02 0.271D-01 0.121D+00 0.343D+00 0.513D+00 - Gap= 0.132 Goal= None Shift= 0.000 - RMSDP=2.13D-07 MaxDP=4.13D-06 DE=-5.96D-09 OVMax= 1.21D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -284.307880958984 Delta-E= -0.000000000517 Rises=F Damp=F - DIIS: error= 5.70D-07 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -284.307880958984 IErMin= 6 ErrMin= 5.70D-07 - ErrMax= 5.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.83D-11 BMatP= 5.05D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.310D-02-0.446D-01-0.121D-01-0.292D-01 0.283D+00 0.800D+00 - Coeff: 0.310D-02-0.446D-01-0.121D-01-0.292D-01 0.283D+00 0.800D+00 - Gap= 0.132 Goal= None Shift= 0.000 - RMSDP=1.28D-07 MaxDP=1.86D-06 DE=-5.17D-10 OVMax= 1.15D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -284.307880959095 Delta-E= -0.000000000111 Rises=F Damp=F - DIIS: error= 1.92D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -284.307880959095 IErMin= 7 ErrMin= 1.92D-07 - ErrMax= 1.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-12 BMatP= 7.83D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.176D-02-0.248D-01-0.122D-01-0.365D-01 0.120D+00 0.417D+00 - Coeff-Com: 0.534D+00 - Coeff: 0.176D-02-0.248D-01-0.122D-01-0.365D-01 0.120D+00 0.417D+00 - Coeff: 0.534D+00 - Gap= 0.132 Goal= None Shift= 0.000 - RMSDP=2.32D-08 MaxDP=2.88D-07 DE=-1.11D-10 OVMax= 1.28D-06 - - Cycle 8 Pass 1 IDiag 1: - E= -284.307880959099 Delta-E= -0.000000000004 Rises=F Damp=F - DIIS: error= 1.94D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -284.307880959099 IErMin= 7 ErrMin= 1.92D-07 - ErrMax= 1.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-12 BMatP= 5.91D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.545D-03-0.712D-02-0.686D-02-0.241D-01 0.101D-01 0.105D+00 - Coeff-Com: 0.415D+00 0.507D+00 - Coeff: 0.545D-03-0.712D-02-0.686D-02-0.241D-01 0.101D-01 0.105D+00 - Coeff: 0.415D+00 0.507D+00 - Gap= 0.132 Goal= None Shift= 0.000 - RMSDP=1.05D-08 MaxDP=1.62D-07 DE=-3.87D-12 OVMax= 6.98D-07 - - Cycle 9 Pass 1 IDiag 1: - E= -284.307880959101 Delta-E= -0.000000000002 Rises=F Damp=F - DIIS: error= 3.68D-08 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -284.307880959101 IErMin= 9 ErrMin= 3.68D-08 - ErrMax= 3.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-13 BMatP= 2.49D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.907D-05 0.349D-03-0.145D-02-0.719D-02-0.121D-01-0.489D-02 - Coeff-Com: 0.145D+00 0.262D+00 0.618D+00 - Coeff: 0.907D-05 0.349D-03-0.145D-02-0.719D-02-0.121D-01-0.489D-02 - Coeff: 0.145D+00 0.262D+00 0.618D+00 - Gap= 0.132 Goal= None Shift= 0.000 - RMSDP=2.82D-09 MaxDP=8.21D-08 DE=-2.05D-12 OVMax= 1.56D-07 - - SCF Done: E(RB3LYP) = -284.307880959 A.U. after 9 cycles - NFock= 9 Conv=0.28D-08 -V/T= 2.0029 - KE= 2.834725911399D+02 PE=-1.015692246083D+03 EE= 2.738347703057D+02 - Leave Link 502 at Mon Sep 20 08:38:12 2021, MaxMem= 1879048192 cpu: 17.4 elap: 2.5 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Mon Sep 20 08:38:12 2021, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Mon Sep 20 08:38:12 2021, MaxMem= 1879048192 cpu: 1.6 elap: 0.2 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Sep 20 08:38:12 2021, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Sep 20 08:38:13 2021, MaxMem= 1879048192 cpu: 6.3 elap: 0.8 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) - Dipole =-1.88081037D+00-3.04130487D-01 5.10055824D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 -0.000009251 0.000008415 0.000004678 - 2 7 0.000008177 -0.000006402 0.000000994 - 3 8 0.000001232 -0.000000192 0.000004170 - 4 6 -0.000001283 0.000001780 -0.000006575 - 5 6 0.000000655 -0.000001045 -0.000001404 - 6 1 -0.000000756 -0.000000034 0.000000096 - 7 1 0.000000997 -0.000001588 -0.000001548 - 8 1 0.000000025 -0.000000345 -0.000000308 - 9 1 -0.000000033 -0.000000342 0.000000086 - 10 1 0.000000237 -0.000000247 -0.000000188 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000009251 RMS 0.000003486 - Leave Link 716 at Mon Sep 20 08:38:13 2021, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000011301 RMS 0.000002563 - Search for a saddle point. - Step number 10 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 4 5 - 6 7 8 9 10 - ITU= 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.23736 0.00107 0.00155 0.01504 0.02242 - Eigenvalues --- 0.03390 0.03758 0.04660 0.06511 0.07933 - Eigenvalues --- 0.08835 0.10640 0.12485 0.14636 0.15901 - Eigenvalues --- 0.26568 0.31196 0.32487 0.32859 0.33192 - Eigenvalues --- 0.33640 0.34151 0.39411 0.84119 - Eigenvectors required to have negative eigenvalues: - R2 R4 A3 A5 A7 - 1 -0.54305 0.52090 0.29482 -0.27468 0.26345 - A6 A2 R1 D1 A4 - 1 -0.25751 0.25434 0.13819 -0.09530 -0.08158 - RFO step: Lambda0=6.630083288D-10 Lambda= 0.00000000D+00. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00004159 RMS(Int)= 0.00000000 - Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 1.15D-04 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.44101 0.00000 0.00000 -0.00000 -0.00000 2.44101 - R2 3.96932 -0.00001 0.00000 -0.00003 -0.00003 3.96929 - R3 2.26595 0.00000 0.00000 0.00000 0.00000 2.26595 - R4 3.89440 0.00001 0.00000 -0.00007 -0.00007 3.89434 - R5 2.79827 -0.00000 0.00000 0.00000 0.00000 2.79827 - R6 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 - R7 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 - R8 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 - R9 2.08082 0.00000 0.00000 -0.00000 -0.00000 2.08082 - R10 2.05758 -0.00000 0.00000 -0.00000 -0.00000 2.05758 - A1 2.06463 0.00001 0.00000 0.00004 0.00004 2.06467 - A2 2.79147 -0.00000 0.00000 -0.00006 -0.00006 2.79141 - A3 1.80138 0.00000 0.00000 -0.00001 -0.00001 1.80137 - A4 1.42150 -0.00000 0.00000 -0.00000 -0.00000 1.42150 - A5 2.05006 -0.00000 0.00000 0.00002 0.00002 2.05008 - A6 1.81006 -0.00000 0.00000 0.00001 0.00001 1.81007 - A7 1.95727 0.00000 0.00000 -0.00001 -0.00001 1.95726 - A8 1.51857 -0.00000 0.00000 0.00000 0.00000 1.51858 - A9 2.04993 -0.00000 0.00000 0.00000 0.00000 2.04993 - A10 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05088 - A11 1.98901 -0.00000 0.00000 -0.00000 -0.00000 1.98901 - A12 1.95595 -0.00000 0.00000 -0.00000 -0.00000 1.95595 - A13 1.86821 -0.00000 0.00000 -0.00000 -0.00000 1.86821 - A14 1.94374 0.00000 0.00000 0.00000 0.00000 1.94374 - A15 1.88840 0.00000 0.00000 -0.00001 -0.00001 1.88840 - A16 1.91873 -0.00000 0.00000 -0.00000 -0.00000 1.91872 - A17 1.88598 0.00000 0.00000 0.00001 0.00001 1.88599 - D1 -2.38950 -0.00000 0.00000 0.00002 0.00002 -2.38949 - D2 1.66482 -0.00000 0.00000 0.00001 0.00001 1.66484 - D3 -0.33699 0.00000 0.00000 0.00002 0.00002 -0.33698 - D4 1.48215 0.00000 0.00000 -0.00005 -0.00005 1.48211 - D5 -2.73333 0.00000 0.00000 -0.00006 -0.00006 -2.73338 - D6 -0.67541 0.00000 0.00000 -0.00005 -0.00005 -0.67546 - D7 0.83277 -0.00000 0.00000 -0.00005 -0.00005 0.83272 - D8 2.90047 -0.00000 0.00000 -0.00006 -0.00006 2.90041 - D9 -1.32480 -0.00000 0.00000 -0.00005 -0.00005 -1.32485 - D10 3.00271 -0.00000 0.00000 -0.00006 -0.00006 3.00266 - D11 -1.21277 -0.00000 0.00000 -0.00007 -0.00007 -1.21283 - D12 0.84515 -0.00000 0.00000 -0.00005 -0.00005 0.84509 - D13 -0.80452 0.00000 0.00000 -0.00007 -0.00007 -0.80458 - D14 1.26319 0.00000 0.00000 -0.00008 -0.00008 1.26311 - D15 -2.96209 0.00000 0.00000 -0.00006 -0.00006 -2.96215 - Item Value Threshold Converged? - Maximum Force 0.000011 0.000015 YES - RMS Force 0.000003 0.000010 YES - Maximum Displacement 0.000115 0.000060 NO - RMS Displacement 0.000042 0.000040 NO - Predicted change in Energy=-1.913985D-11 - Lowest energy point so far. Saving SCF results. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Sep 20 08:38:13 2021, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.138824 -0.206731 -1.236595 - 2 7 0 1.459282 -0.494028 -0.018676 - 3 8 0 2.514594 -1.027297 0.180721 - 4 6 0 -0.059006 0.895068 0.091250 - 5 6 0 -1.282501 0.069171 0.208167 - 6 1 0 -0.016068 1.611094 -0.718725 - 7 1 0 0.400399 1.240785 1.008496 - 8 1 0 -1.178653 -0.711982 0.960270 - 9 1 0 -2.096853 0.741247 0.520596 - 10 1 0 -1.556828 -0.371249 -0.749076 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 N 1.291727 0.000000 - 3 O 2.138891 1.199090 0.000000 - 4 C 2.100460 2.060794 3.213551 0.000000 - 5 C 2.833067 2.808207 3.952331 1.480783 0.000000 - 6 H 2.215052 2.664257 3.764885 1.081940 2.200115 - 7 H 2.771463 2.277256 3.209241 1.082550 2.201218 - 8 H 3.232986 2.822153 3.787769 2.142760 1.089332 - 9 H 3.802103 3.803002 4.950627 2.088258 1.101122 - 10 H 2.744318 3.105717 4.227457 2.133818 1.088824 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.814901 0.000000 - 8 H 3.093107 2.511779 0.000000 - 9 H 2.573367 2.593040 1.774339 0.000000 - 10 H 2.510885 3.085199 1.783531 1.772383 0.000000 - Stoichiometry C2H5NO2 - Framework group C1[X(C2H5NO2)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.83D-04 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 0.554931 1.017446 -0.271252 - 2 7 0 0.851214 -0.209550 0.003075 - 3 8 0 2.005556 -0.533501 -0.016094 - 4 6 0 -1.061470 0.098363 0.705714 - 5 6 0 -1.922523 -0.349484 -0.412650 - 6 1 0 -1.203953 1.106320 1.072206 - 7 1 0 -0.832237 -0.622675 1.479969 - 8 1 0 -1.615389 -1.319099 -0.802727 - 9 1 0 -2.944318 -0.447172 -0.014076 - 10 1 0 -1.942533 0.384645 -1.216511 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.1222029 3.0023071 2.7960132 - Leave Link 202 at Mon Sep 20 08:38:13 2021, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 125 symmetry adapted cartesian basis functions of A symmetry. - There are 120 symmetry adapted basis functions of A symmetry. - 120 basis functions, 200 primitive gaussians, 125 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 174.0775312356 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Mon Sep 20 08:38:13 2021, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 120 RedAO= T EigKep= 3.06D-03 NBF= 120 - NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 125 125 125 125 125 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Mon Sep 20 08:38:13 2021, MaxMem= 1879048192 cpu: 1.1 elap: 0.2 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Sep 20 08:38:13 2021, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 1.000000 -0.000052 -0.000004 -0.000001 Ang= -0.01 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Mon Sep 20 08:38:13 2021, MaxMem= 1879048192 cpu: 0.8 elap: 0.1 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) - Keep R1 ints in memory in canonical form, NReq=33970429. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 1879048192 LenX= 1852657101 LenY= 1852641035 - Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -284.307880955119 - DIIS: error= 3.11D-06 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -284.307880955119 IErMin= 1 ErrMin= 3.11D-06 - ErrMax= 3.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-09 BMatP= 2.18D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.559 Goal= None Shift= 0.000 - RMSDP=5.85D-07 MaxDP=6.23D-06 OVMax= 2.68D-05 - - Cycle 2 Pass 1 IDiag 1: - E= -284.307880958891 Delta-E= -0.000000003772 Rises=F Damp=F - DIIS: error= 9.72D-07 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -284.307880958891 IErMin= 2 ErrMin= 9.72D-07 - ErrMax= 9.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-10 BMatP= 2.18D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.645D-02 0.101D+01 - Coeff: -0.645D-02 0.101D+01 - Gap= 0.132 Goal= None Shift= 0.000 - RMSDP=2.41D-07 MaxDP=4.53D-06 DE=-3.77D-09 OVMax= 1.75D-05 - - Cycle 3 Pass 1 IDiag 1: - E= -284.307880958015 Delta-E= 0.000000000876 Rises=F Damp=F - DIIS: error= 3.50D-06 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -284.307880958891 IErMin= 2 ErrMin= 9.72D-07 - ErrMax= 3.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-09 BMatP= 1.59D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.584D-01 0.804D+00 0.254D+00 - Coeff: -0.584D-01 0.804D+00 0.254D+00 - Gap= 0.132 Goal= None Shift= 0.000 - RMSDP=2.31D-07 MaxDP=4.24D-06 DE= 8.76D-10 OVMax= 1.61D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -284.307880959037 Delta-E= -0.000000001022 Rises=F Damp=F - DIIS: error= 5.26D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -284.307880959037 IErMin= 4 ErrMin= 5.26D-07 - ErrMax= 5.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-11 BMatP= 1.59D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.272D-01 0.330D+00 0.155D+00 0.542D+00 - Coeff: -0.272D-01 0.330D+00 0.155D+00 0.542D+00 - Gap= 0.132 Goal= None Shift= 0.000 - RMSDP=3.03D-08 MaxDP=6.17D-07 DE=-1.02D-09 OVMax= 2.16D-06 - - Cycle 5 Pass 1 IDiag 1: - E= -284.307880959050 Delta-E= -0.000000000013 Rises=F Damp=F - DIIS: error= 3.83D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -284.307880959050 IErMin= 5 ErrMin= 3.83D-07 - ErrMax= 3.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.94D-12 BMatP= 2.48D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.890D-02 0.861D-01 0.761D-01 0.419D+00 0.428D+00 - Coeff: -0.890D-02 0.861D-01 0.761D-01 0.419D+00 0.428D+00 - Gap= 0.132 Goal= None Shift= 0.000 - RMSDP=1.52D-08 MaxDP=4.47D-07 DE=-1.30D-11 OVMax= 8.46D-07 - - Cycle 6 Pass 1 IDiag 1: - E= -284.307880959057 Delta-E= -0.000000000007 Rises=F Damp=F - DIIS: error= 6.04D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -284.307880959057 IErMin= 6 ErrMin= 6.04D-08 - ErrMax= 6.04D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-13 BMatP= 8.94D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.461D-03-0.161D-01 0.145D-01 0.674D-01 0.121D+00 0.813D+00 - Coeff: 0.461D-03-0.161D-01 0.145D-01 0.674D-01 0.121D+00 0.813D+00 - Gap= 0.132 Goal= None Shift= 0.000 - RMSDP=8.85D-09 MaxDP=2.39D-07 DE=-6.82D-12 OVMax= 5.59D-07 - - SCF Done: E(RB3LYP) = -284.307880959 A.U. after 6 cycles - NFock= 6 Conv=0.89D-08 -V/T= 2.0029 - KE= 2.834725916447D+02 PE=-1.015693264769D+03 EE= 2.738352609298D+02 - Leave Link 502 at Mon Sep 20 08:38:15 2021, MaxMem= 1879048192 cpu: 11.8 elap: 1.7 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Mon Sep 20 08:38:15 2021, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral first derivatives. - Leave Link 701 at Mon Sep 20 08:38:15 2021, MaxMem= 1879048192 cpu: 1.4 elap: 0.2 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Sep 20 08:38:15 2021, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral first derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Sep 20 08:38:16 2021, MaxMem= 1879048192 cpu: 6.3 elap: 0.8 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) - Dipole =-1.88074559D+00-3.04202480D-01 5.10037696D-01 - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000000475 0.000000153 0.000001144 - 2 7 0.000000041 0.000000314 -0.000000320 - 3 8 -0.000000018 0.000000826 0.000000650 - 4 6 -0.000000119 0.000000469 0.000000433 - 5 6 0.000000210 -0.000000426 -0.000000511 - 6 1 -0.000000083 -0.000000265 -0.000000175 - 7 1 -0.000000613 0.000000048 -0.000000132 - 8 1 -0.000000037 -0.000000232 -0.000000266 - 9 1 -0.000000189 -0.000000471 -0.000000463 - 10 1 0.000000331 -0.000000417 -0.000000358 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000001144 RMS 0.000000420 - Leave Link 716 at Mon Sep 20 08:38:16 2021, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000000677 RMS 0.000000161 - Search for a saddle point. - Step number 11 out of a maximum of 100 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 4 5 - 6 7 8 9 10 - 11 - ITU= 0 0 0 0 0 0 0 0 0 0 0 - Eigenvalues --- -0.23754 0.00106 0.00173 0.01499 0.02230 - Eigenvalues --- 0.03390 0.03754 0.04619 0.06474 0.07936 - Eigenvalues --- 0.08826 0.10629 0.12485 0.14625 0.15900 - Eigenvalues --- 0.26520 0.31196 0.32490 0.32859 0.33191 - Eigenvalues --- 0.33639 0.34151 0.39442 0.84131 - Eigenvectors required to have negative eigenvalues: - R2 R4 A3 A5 A7 - 1 -0.54965 0.51343 0.29718 -0.27309 0.26683 - A6 A2 R1 D1 A4 - 1 -0.25638 0.25182 0.13888 -0.09478 -0.07993 - RFO step: Lambda0=3.205768984D-15 Lambda= 0.00000000D+00. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00000451 RMS(Int)= 0.00000000 - Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 1.33D-05 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.44101 -0.00000 0.00000 -0.00000 -0.00000 2.44101 - R2 3.96929 -0.00000 0.00000 -0.00000 -0.00000 3.96929 - R3 2.26595 -0.00000 0.00000 -0.00000 -0.00000 2.26595 - R4 3.89434 -0.00000 0.00000 -0.00000 -0.00000 3.89434 - R5 2.79827 -0.00000 0.00000 -0.00000 -0.00000 2.79827 - R6 2.04457 -0.00000 0.00000 -0.00000 -0.00000 2.04457 - R7 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 - R8 2.05854 -0.00000 0.00000 -0.00000 -0.00000 2.05854 - R9 2.08082 -0.00000 0.00000 -0.00000 -0.00000 2.08082 - R10 2.05758 0.00000 0.00000 -0.00000 -0.00000 2.05758 - A1 2.06467 -0.00000 0.00000 0.00000 0.00000 2.06467 - A2 2.79141 -0.00000 0.00000 -0.00001 -0.00001 2.79141 - A3 1.80137 -0.00000 0.00000 -0.00000 -0.00000 1.80136 - A4 1.42150 -0.00000 0.00000 -0.00000 -0.00000 1.42149 - A5 2.05008 -0.00000 0.00000 0.00000 0.00000 2.05009 - A6 1.81007 -0.00000 0.00000 -0.00000 -0.00000 1.81007 - A7 1.95726 -0.00000 0.00000 -0.00000 -0.00000 1.95726 - A8 1.51858 0.00000 0.00000 0.00000 0.00000 1.51858 - A9 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 - A10 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 - A11 1.98901 0.00000 0.00000 0.00000 0.00000 1.98901 - A12 1.95595 0.00000 0.00000 -0.00000 -0.00000 1.95595 - A13 1.86821 -0.00000 0.00000 0.00000 0.00000 1.86821 - A14 1.94374 0.00000 0.00000 0.00000 0.00000 1.94374 - A15 1.88840 0.00000 0.00000 -0.00000 -0.00000 1.88839 - A16 1.91872 -0.00000 0.00000 -0.00000 -0.00000 1.91872 - A17 1.88599 0.00000 0.00000 0.00000 0.00000 1.88599 - D1 -2.38949 -0.00000 0.00000 -0.00001 -0.00001 -2.38950 - D2 1.66484 0.00000 0.00000 -0.00001 -0.00001 1.66483 - D3 -0.33698 -0.00000 0.00000 -0.00001 -0.00001 -0.33699 - D4 1.48211 -0.00000 0.00000 -0.00001 -0.00001 1.48210 - D5 -2.73338 -0.00000 0.00000 -0.00001 -0.00001 -2.73339 - D6 -0.67546 -0.00000 0.00000 -0.00001 -0.00001 -0.67547 - D7 0.83272 0.00000 0.00000 -0.00001 -0.00001 0.83271 - D8 2.90041 0.00000 0.00000 -0.00001 -0.00001 2.90040 - D9 -1.32485 0.00000 0.00000 -0.00001 -0.00001 -1.32486 - D10 3.00266 -0.00000 0.00000 -0.00001 -0.00001 3.00265 - D11 -1.21283 -0.00000 0.00000 -0.00001 -0.00001 -1.21284 - D12 0.84509 -0.00000 0.00000 -0.00001 -0.00001 0.84508 - D13 -0.80458 0.00000 0.00000 -0.00001 -0.00001 -0.80459 - D14 1.26311 0.00000 0.00000 -0.00001 -0.00001 1.26310 - D15 -2.96215 0.00000 0.00000 -0.00001 -0.00001 -2.96216 - Item Value Threshold Converged? - Maximum Force 0.000001 0.000015 YES - RMS Force 0.000000 0.000010 YES - Maximum Displacement 0.000013 0.000060 YES - RMS Displacement 0.000005 0.000040 YES - Predicted change in Energy=-3.945638D-12 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.2917 -DE/DX = 0.0 ! - ! R2 R(1,4) 2.1005 -DE/DX = 0.0 ! - ! R3 R(2,3) 1.1991 -DE/DX = 0.0 ! - ! R4 R(2,4) 2.0608 -DE/DX = 0.0 ! - ! R5 R(4,5) 1.4808 -DE/DX = 0.0 ! - ! R6 R(4,6) 1.0819 -DE/DX = 0.0 ! - ! R7 R(4,7) 1.0825 -DE/DX = 0.0 ! - ! R8 R(5,8) 1.0893 -DE/DX = 0.0 ! - ! R9 R(5,9) 1.1011 -DE/DX = 0.0 ! - ! R10 R(5,10) 1.0888 -DE/DX = 0.0 ! - ! A1 A(1,2,3) 118.2969 -DE/DX = 0.0 ! - ! A2 A(3,2,4) 159.9361 -DE/DX = 0.0 ! - ! A3 A(1,4,5) 103.2107 -DE/DX = 0.0 ! - ! A4 A(1,4,6) 81.4457 -DE/DX = 0.0 ! - ! A5 A(1,4,7) 117.4612 -DE/DX = 0.0 ! - ! A6 A(2,4,5) 103.7094 -DE/DX = 0.0 ! - ! A7 A(2,4,6) 112.143 -DE/DX = 0.0 ! - ! A8 A(2,4,7) 87.008 -DE/DX = 0.0 ! - ! A9 A(5,4,6) 117.4525 -DE/DX = 0.0 ! - ! A10 A(5,4,7) 117.507 -DE/DX = 0.0 ! - ! A11 A(6,4,7) 113.9618 -DE/DX = 0.0 ! - ! A12 A(4,5,8) 112.0676 -DE/DX = 0.0 ! - ! A13 A(4,5,9) 107.0404 -DE/DX = 0.0 ! - ! A14 A(4,5,10) 111.3682 -DE/DX = 0.0 ! - ! A15 A(8,5,9) 108.1971 -DE/DX = 0.0 ! - ! A16 A(8,5,10) 109.9348 -DE/DX = 0.0 ! - ! A17 A(9,5,10) 108.0592 -DE/DX = 0.0 ! - ! D1 D(3,2,4,5) -136.9075 -DE/DX = 0.0 ! - ! D2 D(3,2,4,6) 95.3881 -DE/DX = 0.0 ! - ! D3 D(3,2,4,7) -19.3073 -DE/DX = 0.0 ! - ! D4 D(1,4,5,8) 84.9185 -DE/DX = 0.0 ! - ! D5 D(1,4,5,9) -156.6113 -DE/DX = 0.0 ! - ! D6 D(1,4,5,10) -38.701 -DE/DX = 0.0 ! - ! D7 D(2,4,5,8) 47.7111 -DE/DX = 0.0 ! - ! D8 D(2,4,5,9) 166.1813 -DE/DX = 0.0 ! - ! D9 D(2,4,5,10) -75.9084 -DE/DX = 0.0 ! - ! D10 D(6,4,5,8) 172.0397 -DE/DX = 0.0 ! - ! D11 D(6,4,5,9) -69.4901 -DE/DX = 0.0 ! - ! D12 D(6,4,5,10) 48.4202 -DE/DX = 0.0 ! - ! D13 D(7,4,5,8) -46.0992 -DE/DX = 0.0 ! - ! D14 D(7,4,5,9) 72.371 -DE/DX = 0.0 ! - ! D15 D(7,4,5,10) -169.7188 -DE/DX = 0.0 ! - -------------------------------------------------------------------------------- - Largest change from initial coordinates is atom 7 0.100 Angstoms. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Sep 20 08:38:16 2021, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.138824 -0.206731 -1.236595 - 2 7 0 1.459282 -0.494028 -0.018676 - 3 8 0 2.514594 -1.027297 0.180721 - 4 6 0 -0.059006 0.895068 0.091250 - 5 6 0 -1.282501 0.069171 0.208167 - 6 1 0 -0.016068 1.611094 -0.718725 - 7 1 0 0.400399 1.240785 1.008496 - 8 1 0 -1.178653 -0.711982 0.960270 - 9 1 0 -2.096853 0.741247 0.520596 - 10 1 0 -1.556828 -0.371249 -0.749076 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 N 1.291727 0.000000 - 3 O 2.138891 1.199090 0.000000 - 4 C 2.100460 2.060794 3.213551 0.000000 - 5 C 2.833067 2.808207 3.952331 1.480783 0.000000 - 6 H 2.215052 2.664257 3.764885 1.081940 2.200115 - 7 H 2.771463 2.277256 3.209241 1.082550 2.201218 - 8 H 3.232986 2.822153 3.787769 2.142760 1.089332 - 9 H 3.802103 3.803002 4.950627 2.088258 1.101122 - 10 H 2.744318 3.105717 4.227457 2.133818 1.088824 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.814901 0.000000 - 8 H 3.093107 2.511779 0.000000 - 9 H 2.573367 2.593040 1.774339 0.000000 - 10 H 2.510885 3.085199 1.783531 1.772383 0.000000 - Stoichiometry C2H5NO2 - Framework group C1[X(C2H5NO2)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 3.97D-15 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 0.554931 1.017446 -0.271252 - 2 7 0 0.851214 -0.209550 0.003075 - 3 8 0 2.005556 -0.533501 -0.016094 - 4 6 0 -1.061470 0.098363 0.705714 - 5 6 0 -1.922523 -0.349484 -0.412650 - 6 1 0 -1.203953 1.106320 1.072206 - 7 1 0 -0.832237 -0.622675 1.479969 - 8 1 0 -1.615389 -1.319099 -0.802727 - 9 1 0 -2.944318 -0.447172 -0.014076 - 10 1 0 -1.942533 0.384645 -1.216511 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.1222029 3.0023071 2.7960132 - Leave Link 202 at Mon Sep 20 08:38:16 2021, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF Density. - - ********************************************************************** - - Orbital symmetries: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) - The electronic state is 1-A. - Alpha occ. eigenvalues -- -19.14699 -19.13179 -14.46651 -10.28416 -10.20470 - Alpha occ. eigenvalues -- -1.18994 -1.01354 -0.81320 -0.66198 -0.61318 - Alpha occ. eigenvalues -- -0.50896 -0.49874 -0.48521 -0.48300 -0.44362 - Alpha occ. eigenvalues -- -0.43565 -0.40497 -0.30116 -0.28768 -0.23157 - Alpha virt. eigenvalues -- -0.09963 -0.03875 0.03275 0.06328 0.07034 - Alpha virt. eigenvalues -- 0.09142 0.12480 0.18888 0.25256 0.26961 - Alpha virt. eigenvalues -- 0.27999 0.30124 0.31336 0.39938 0.40661 - Alpha virt. eigenvalues -- 0.49177 0.51752 0.54095 0.54606 0.56048 - Alpha virt. eigenvalues -- 0.57512 0.63063 0.64944 0.65913 0.70992 - Alpha virt. eigenvalues -- 0.77283 0.78358 0.79582 0.83805 0.85518 - Alpha virt. eigenvalues -- 0.88095 0.94462 0.98753 1.03989 1.17024 - Alpha virt. eigenvalues -- 1.19295 1.29916 1.39827 1.40985 1.42011 - Alpha virt. eigenvalues -- 1.45203 1.46641 1.48363 1.50950 1.54977 - Alpha virt. eigenvalues -- 1.63238 1.66736 1.72857 1.76116 1.80776 - Alpha virt. eigenvalues -- 1.83736 1.87474 1.91230 1.98683 2.00666 - Alpha virt. eigenvalues -- 2.07060 2.16955 2.24998 2.27690 2.30782 - Alpha virt. eigenvalues -- 2.38808 2.40568 2.42861 2.45225 2.46771 - Alpha virt. eigenvalues -- 2.55218 2.56911 2.64840 2.70216 2.71616 - Alpha virt. eigenvalues -- 2.80486 2.82252 2.85011 2.87976 3.01023 - Alpha virt. eigenvalues -- 3.04313 3.09955 3.18044 3.28658 3.33725 - Alpha virt. eigenvalues -- 3.54542 3.64780 3.72319 3.74660 3.76437 - Alpha virt. eigenvalues -- 3.79631 4.04765 4.11233 4.39515 4.83577 - Alpha virt. eigenvalues -- 4.85314 4.86656 4.95898 5.38928 5.98024 - Alpha virt. eigenvalues -- 23.76455 23.89672 35.30880 49.80942 49.90598 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 O 8.379894 0.050307 -0.095738 0.009888 -0.011274 -0.034163 - 2 N 0.050307 6.530196 0.231538 0.102301 -0.032783 0.011095 - 3 O -0.095738 0.231538 8.116259 -0.008275 0.000730 -0.001486 - 4 C 0.009888 0.102301 -0.008275 4.946867 0.338420 0.390008 - 5 C -0.011274 -0.032783 0.000730 0.338420 4.848398 -0.024984 - 6 H -0.034163 0.011095 -0.001486 0.390008 -0.024984 0.527763 - 7 H 0.007379 -0.034177 0.004491 0.388259 -0.027133 -0.040967 - 8 H -0.005761 0.010435 -0.001042 -0.029125 0.400713 0.007841 - 9 H 0.000875 0.002414 -0.000040 -0.033067 0.374663 -0.000686 - 10 H 0.011661 -0.005332 0.000257 -0.028960 0.401913 -0.009968 - 7 8 9 10 - 1 O 0.007379 -0.005761 0.000875 0.011661 - 2 N -0.034177 0.010435 0.002414 -0.005332 - 3 O 0.004491 -0.001042 -0.000040 0.000257 - 4 C 0.388259 -0.029125 -0.033067 -0.028960 - 5 C -0.027133 0.400713 0.374663 0.401913 - 6 H -0.040967 0.007841 -0.000686 -0.009968 - 7 H 0.537550 -0.010331 -0.000734 0.007203 - 8 H -0.010331 0.534414 -0.022590 -0.028430 - 9 H -0.000734 -0.022590 0.567697 -0.018932 - 10 H 0.007203 -0.028430 -0.018932 0.518145 - Mulliken charges: - 1 - 1 O -0.313067 - 2 N 0.134007 - 3 O -0.246695 - 4 C -0.076315 - 5 C -0.268662 - 6 H 0.175549 - 7 H 0.168461 - 8 H 0.143876 - 9 H 0.130401 - 10 H 0.152445 - Sum of Mulliken charges = -0.00000 - Mulliken charges with hydrogens summed into heavy atoms: - 1 - 1 O -0.313067 - 2 N 0.134007 - 3 O -0.246695 - 4 C 0.267695 - 5 C 0.158060 - Electronic spatial extent (au): = 463.5988 - Charge= 0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -4.7804 Y= -0.7732 Z= 1.2964 Tot= 5.0130 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -30.4675 YY= -31.2565 ZZ= -27.3991 - XY= 0.3751 XZ= -0.4468 YZ= 0.9518 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= -0.7598 YY= -1.5488 ZZ= 2.3086 - XY= 0.3751 XZ= -0.4468 YZ= 0.9518 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= -9.1377 YYY= -0.3871 ZZZ= 0.6946 XYY= -0.9648 - XXY= 2.5850 XXZ= 0.6332 XZZ= 1.9023 YZZ= 0.0249 - YYZ= 0.9672 XYZ= 0.2908 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -412.5586 YYYY= -90.8111 ZZZZ= -68.8081 XXXY= 5.0780 - XXXZ= -2.5631 YYYX= -4.1483 YYYZ= 1.9083 ZZZX= -1.4297 - ZZZY= -2.2096 XXYY= -85.8612 XXZZ= -77.3839 YYZZ= -24.8591 - XXYZ= 0.4319 YYXZ= -0.3688 ZZXY= -1.9089 - N-N= 1.740775312356D+02 E-N=-1.015693267525D+03 KE= 2.834725916447D+02 - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Mon Sep 20 08:38:16 2021, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l9999.exe) - - Test job not archived. - 1\1\GINC-D-9-10-2\FTS\RB3LYP\6-311G(2d,d,p)\C2H5N1O2\ALONGD\20-Sep-202 - 1\0\\#P opt=(ts, calcfc, noeigentest, maxcycles=100, tight, maxstep=5) - guess=read cbs-qb3 scf=(tight, direct) integral=(grid=ultrafine, Acc2 - E=12) IOp(2/9=2000) scf=xqc\\TS20\\0,1\O,1.1388240131,-0.2067312772,-1 - .2365946222\N,1.4592824458,-0.4940284394,-0.0186760428\O,2.5145936826, - -1.027296993,0.1807208734\C,-0.0590058102,0.8950684711,0.0912499449\C, - -1.2825008528,0.0691705243,0.2081665502\H,-0.0160682992,1.6110938181,- - 0.718724787\H,0.4003994646,1.2407854835,1.0084961389\H,-1.1786533748,- - 0.7119822966,0.9602704257\H,-2.0968534958,0.7412466829,0.5205958889\H, - -1.5568277733,-0.3712489738,-0.7490763701\\Version=ES64L-G16RevB.01\St - ate=1-A\HF=-284.307881\RMSD=8.851e-09\RMSF=4.197e-07\Dipole=-1.5845326 - ,0.9995182,0.6165238\Quadrupole=-0.4497576,1.6556124,-1.2058548,0.6746 - 771,-0.2671283,0.5089751\PG=C01 [X(C2H5N1O2)]\\@ - - - It is also a good rule not to put too much confidence in - experimental results until they have been confirmed by - Theory. - -- Sir Arthur Eddington - Leave Link 9999 at Mon Sep 20 08:38:16 2021, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 - Job cpu time: 0 days 0 hours 8 minutes 3.6 seconds. - Elapsed time: 0 days 0 hours 1 minutes 6.8 seconds. - File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 2 Scr= 1 - Normal termination of Gaussian 16 at Mon Sep 20 08:38:16 2021. - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l1.exe) - Link1: Proceeding to internal job step number 2. - -------------------------------------------------------------- - #P Geom=AllCheck Guess=TCheck SCRF=Check Test B3LYP/CBSB7 Freq - -------------------------------------------------------------- - 1/5=1,6=100,7=10,8=5,10=4,11=1,29=7,30=1,38=1,40=1/1,3; - 2/12=2,40=1/2; - 3/5=4,6=6,7=700,11=2,14=-4,25=1,27=12,30=1,70=2,71=2,74=-5,75=-5,116=-2,140=1/1,2,3; - 4/5=101/1; - 5/5=2,8=3,13=1,32=2,38=6,87=12,98=1/2,8; - 8/6=4,10=90,11=11,87=12/1; - 11/6=1,8=1,9=11,15=111,16=1,87=12/1,2,10; - 10/6=1,87=12/2; - 6/7=2,8=2,9=2,10=2,28=1,87=12/1; - 7/8=1,10=1,25=1,87=12/1,2,3,16; - 1/5=1,6=100,7=10,8=5,10=4,11=1,30=1/3; - 99//99; - Leave Link 1 at Mon Sep 20 08:38:16 2021, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l101.exe) - Structure from the checkpoint file: "check.chk" - ---- - TS20 - ---- - Charge = 0 Multiplicity = 1 - Redundant internal coordinates found in file. (old form). - O,0,1.1388240131,-0.2067312772,-1.2365946222 - N,0,1.4592824458,-0.4940284394,-0.0186760428 - O,0,2.5145936826,-1.027296993,0.1807208734 - C,0,-0.0590058102,0.8950684711,0.0912499449 - C,0,-1.2825008528,0.0691705243,0.2081665502 - H,0,-0.0160682992,1.6110938181,-0.718724787 - H,0,0.4003994646,1.2407854835,1.0084961389 - H,0,-1.1786533748,-0.7119822966,0.9602704257 - H,0,-2.0968534958,0.7412466829,0.5205958889 - H,0,-1.5568277733,-0.3712489738,-0.7490763701 - Recover connectivity data from disk. - ITRead= 0 0 0 0 0 0 0 0 0 0 - MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 - NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 16 14 16 12 12 1 1 1 1 1 - AtmWgt= 15.9949146 14.0030740 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 2 0 0 0 1 1 1 1 1 - AtZEff= 5.6000000 4.5500000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - NQMom= 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.4037610 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 8.0000000 7.0000000 8.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Mon Sep 20 08:38:17 2021, MaxMem= 1879048192 cpu: 2.2 elap: 0.3 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Initialization pass. - ---------------------------- - ! Initial Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.2917 calculate D2E/DX2 analytically ! - ! R2 R(1,4) 2.1005 calculate D2E/DX2 analytically ! - ! R3 R(2,3) 1.1991 calculate D2E/DX2 analytically ! - ! R4 R(2,4) 2.0608 calculate D2E/DX2 analytically ! - ! R5 R(4,5) 1.4808 calculate D2E/DX2 analytically ! - ! R6 R(4,6) 1.0819 calculate D2E/DX2 analytically ! - ! R7 R(4,7) 1.0825 calculate D2E/DX2 analytically ! - ! R8 R(5,8) 1.0893 calculate D2E/DX2 analytically ! - ! R9 R(5,9) 1.1011 calculate D2E/DX2 analytically ! - ! R10 R(5,10) 1.0888 calculate D2E/DX2 analytically ! - ! A1 A(1,2,3) 118.2969 calculate D2E/DX2 analytically ! - ! A2 A(3,2,4) 159.9361 calculate D2E/DX2 analytically ! - ! A3 A(1,4,5) 103.2107 calculate D2E/DX2 analytically ! - ! A4 A(1,4,6) 81.4457 calculate D2E/DX2 analytically ! - ! A5 A(1,4,7) 117.4612 calculate D2E/DX2 analytically ! - ! A6 A(2,4,5) 103.7094 calculate D2E/DX2 analytically ! - ! A7 A(2,4,6) 112.143 calculate D2E/DX2 analytically ! - ! A8 A(2,4,7) 87.008 calculate D2E/DX2 analytically ! - ! A9 A(5,4,6) 117.4525 calculate D2E/DX2 analytically ! - ! A10 A(5,4,7) 117.507 calculate D2E/DX2 analytically ! - ! A11 A(6,4,7) 113.9618 calculate D2E/DX2 analytically ! - ! A12 A(4,5,8) 112.0676 calculate D2E/DX2 analytically ! - ! A13 A(4,5,9) 107.0404 calculate D2E/DX2 analytically ! - ! A14 A(4,5,10) 111.3682 calculate D2E/DX2 analytically ! - ! A15 A(8,5,9) 108.1971 calculate D2E/DX2 analytically ! - ! A16 A(8,5,10) 109.9348 calculate D2E/DX2 analytically ! - ! A17 A(9,5,10) 108.0592 calculate D2E/DX2 analytically ! - ! D1 D(3,2,4,5) -136.9075 calculate D2E/DX2 analytically ! - ! D2 D(3,2,4,6) 95.3881 calculate D2E/DX2 analytically ! - ! D3 D(3,2,4,7) -19.3073 calculate D2E/DX2 analytically ! - ! D4 D(1,4,5,8) 84.9185 calculate D2E/DX2 analytically ! - ! D5 D(1,4,5,9) -156.6113 calculate D2E/DX2 analytically ! - ! D6 D(1,4,5,10) -38.701 calculate D2E/DX2 analytically ! - ! D7 D(2,4,5,8) 47.7111 calculate D2E/DX2 analytically ! - ! D8 D(2,4,5,9) 166.1813 calculate D2E/DX2 analytically ! - ! D9 D(2,4,5,10) -75.9084 calculate D2E/DX2 analytically ! - ! D10 D(6,4,5,8) 172.0397 calculate D2E/DX2 analytically ! - ! D11 D(6,4,5,9) -69.4901 calculate D2E/DX2 analytically ! - ! D12 D(6,4,5,10) 48.4202 calculate D2E/DX2 analytically ! - ! D13 D(7,4,5,8) -46.0992 calculate D2E/DX2 analytically ! - ! D14 D(7,4,5,9) 72.371 calculate D2E/DX2 analytically ! - ! D15 D(7,4,5,10) -169.7188 calculate D2E/DX2 analytically ! - -------------------------------------------------------------------------------- - Trust Radius=5.00D-02 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 - Number of steps in this run= 2 maximum allowed number of steps= 2. - Search for a saddle point of order 1. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Sep 20 08:38:17 2021, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.138824 -0.206731 -1.236595 - 2 7 0 1.459282 -0.494028 -0.018676 - 3 8 0 2.514594 -1.027297 0.180721 - 4 6 0 -0.059006 0.895068 0.091250 - 5 6 0 -1.282501 0.069171 0.208167 - 6 1 0 -0.016068 1.611094 -0.718725 - 7 1 0 0.400399 1.240785 1.008496 - 8 1 0 -1.178653 -0.711982 0.960270 - 9 1 0 -2.096853 0.741247 0.520596 - 10 1 0 -1.556828 -0.371249 -0.749076 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 N 1.291727 0.000000 - 3 O 2.138891 1.199090 0.000000 - 4 C 2.100460 2.060794 3.213551 0.000000 - 5 C 2.833067 2.808207 3.952331 1.480783 0.000000 - 6 H 2.215052 2.664257 3.764885 1.081940 2.200115 - 7 H 2.771463 2.277256 3.209241 1.082550 2.201218 - 8 H 3.232986 2.822153 3.787769 2.142760 1.089332 - 9 H 3.802103 3.803002 4.950627 2.088258 1.101122 - 10 H 2.744318 3.105717 4.227457 2.133818 1.088824 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.814901 0.000000 - 8 H 3.093107 2.511779 0.000000 - 9 H 2.573367 2.593040 1.774339 0.000000 - 10 H 2.510885 3.085199 1.783531 1.772383 0.000000 - Stoichiometry C2H5NO2 - Framework group C1[X(C2H5NO2)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 2.43D-15 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 0.554931 1.017446 -0.271252 - 2 7 0 0.851214 -0.209550 0.003075 - 3 8 0 2.005556 -0.533501 -0.016094 - 4 6 0 -1.061470 0.098363 0.705714 - 5 6 0 -1.922523 -0.349484 -0.412650 - 6 1 0 -1.203953 1.106320 1.072206 - 7 1 0 -0.832237 -0.622675 1.479969 - 8 1 0 -1.615389 -1.319099 -0.802727 - 9 1 0 -2.944318 -0.447172 -0.014076 - 10 1 0 -1.942533 0.384645 -1.216511 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.1222029 3.0023071 2.7960132 - Leave Link 202 at Mon Sep 20 08:38:17 2021, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) - Standard basis: 6-311G(2d,d,p) (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 125 symmetry adapted cartesian basis functions of A symmetry. - There are 120 symmetry adapted basis functions of A symmetry. - 120 basis functions, 200 primitive gaussians, 125 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 174.0775312356 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Mon Sep 20 08:38:17 2021, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 120 RedAO= T EigKep= 3.06D-03 NBF= 120 - NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-12. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 125 125 125 125 125 MxSgAt= 10 MxSgA2= 10. - Leave Link 302 at Mon Sep 20 08:38:17 2021, MaxMem= 1879048192 cpu: 1.1 elap: 0.2 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Sep 20 08:38:17 2021, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Mon Sep 20 08:38:17 2021, MaxMem= 1879048192 cpu: 0.8 elap: 0.1 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) - Keep R1 ints in memory in canonical form, NReq=33970429. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 1879048192 LenX= 1852657101 LenY= 1852641035 - Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -284.307880959057 - DIIS: error= 3.60D-08 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -284.307880959057 IErMin= 1 ErrMin= 3.60D-08 - ErrMax= 3.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-13 BMatP= 2.15D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.132 Goal= None Shift= 0.000 - RMSDP=9.89D-09 MaxDP=1.60D-07 OVMax= 5.72D-07 - - SCF Done: E(RB3LYP) = -284.307880959 A.U. after 1 cycles - NFock= 1 Conv=0.99D-08 -V/T= 2.0029 - KE= 2.834725861514D+02 PE=-1.015693262032D+03 EE= 2.738352636857D+02 - Leave Link 502 at Mon Sep 20 08:38:18 2021, MaxMem= 1879048192 cpu: 3.9 elap: 0.5 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Mon Sep 20 08:38:18 2021, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l801.exe) - DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 - Range of M.O.s used for correlation: 1 120 - NBasis= 120 NAE= 20 NBE= 20 NFC= 0 NFV= 0 - NROrb= 120 NOA= 20 NOB= 20 NVA= 100 NVB= 100 - Leave Link 801 at Mon Sep 20 08:38:18 2021, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l1101.exe) - Using compressed storage, NAtomX= 10. - Will process 11 centers per pass. - Leave Link 1101 at Mon Sep 20 08:38:18 2021, MaxMem= 1879048192 cpu: 1.6 elap: 0.2 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l1102.exe) - Symmetrizing basis deriv contribution to polar: - IMax=3 JMax=2 DiffMx= 0.00D+00 - Leave Link 1102 at Mon Sep 20 08:38:18 2021, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l1110.exe) - Forming Gx(P) for the SCF density, NAtomX= 10. - Integral derivatives from FoFJK, PRISM(SPDF). - Do as many integral derivatives as possible in FoFJK. - G2DrvN: MDV= 1879047236. - G2DrvN: will do 11 centers at a time, making 1 passes. - Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-12. - FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - End of G2Drv F.D. properties file 721 does not exist. - End of G2Drv F.D. properties file 722 does not exist. - End of G2Drv F.D. properties file 788 does not exist. - Leave Link 1110 at Mon Sep 20 08:38:22 2021, MaxMem= 1879048192 cpu: 33.6 elap: 4.2 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l1002.exe) - Minotr: Closed shell wavefunction. - IDoAtm=1111111111 - Direct CPHF calculation. - Differentiating once with respect to electric field. - with respect to dipole field. - Differentiating once with respect to nuclear coordinates. - Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. - Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. - NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. - 2981 words used for storage of precomputed grid. - Keep R1 ints in memory in canonical form, NReq=33952196. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - MDV= 1879048192 using IRadAn= 1. - Solving linear equations simultaneously, MaxMat= 0. - There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. - 30 vectors produced by pass 0 Test12= 6.06D-15 3.03D-09 XBig12= 1.26D+02 6.22D+00. - AX will form 30 AO Fock derivatives at one time. - 30 vectors produced by pass 1 Test12= 6.06D-15 3.03D-09 XBig12= 4.59D+01 1.87D+00. - 30 vectors produced by pass 2 Test12= 6.06D-15 3.03D-09 XBig12= 3.89D-01 1.07D-01. - 30 vectors produced by pass 3 Test12= 6.06D-15 3.03D-09 XBig12= 1.31D-03 5.35D-03. - 30 vectors produced by pass 4 Test12= 6.06D-15 3.03D-09 XBig12= 2.53D-06 2.64D-04. - 20 vectors produced by pass 5 Test12= 6.06D-15 3.03D-09 XBig12= 3.14D-09 8.16D-06. - 7 vectors produced by pass 6 Test12= 6.06D-15 3.03D-09 XBig12= 3.90D-12 3.68D-07. - 2 vectors produced by pass 7 Test12= 6.06D-15 3.03D-09 XBig12= 3.38D-15 1.08D-08. - InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 - Solved reduced A of dimension 179 with 33 vectors. - FullF1: Do perturbations 1 to 3. - Isotropic polarizability for W= 0.000000 44.74 Bohr**3. - End of Minotr F.D. properties file 721 does not exist. - End of Minotr F.D. properties file 722 does not exist. - End of Minotr F.D. properties file 788 does not exist. - Leave Link 1002 at Mon Sep 20 08:38:27 2021, MaxMem= 1879048192 cpu: 39.6 elap: 5.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF Density. - - ********************************************************************** - - Orbital symmetries: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) - The electronic state is 1-A. - Alpha occ. eigenvalues -- -19.14699 -19.13179 -14.46651 -10.28416 -10.20470 - Alpha occ. eigenvalues -- -1.18994 -1.01354 -0.81320 -0.66198 -0.61318 - Alpha occ. eigenvalues -- -0.50896 -0.49874 -0.48521 -0.48300 -0.44362 - Alpha occ. eigenvalues -- -0.43565 -0.40497 -0.30116 -0.28768 -0.23156 - Alpha virt. eigenvalues -- -0.09963 -0.03875 0.03275 0.06328 0.07034 - Alpha virt. eigenvalues -- 0.09142 0.12480 0.18888 0.25256 0.26961 - Alpha virt. eigenvalues -- 0.27999 0.30124 0.31336 0.39938 0.40661 - Alpha virt. eigenvalues -- 0.49177 0.51752 0.54095 0.54606 0.56048 - Alpha virt. eigenvalues -- 0.57512 0.63063 0.64944 0.65913 0.70992 - Alpha virt. eigenvalues -- 0.77283 0.78358 0.79582 0.83805 0.85518 - Alpha virt. eigenvalues -- 0.88095 0.94462 0.98753 1.03989 1.17024 - Alpha virt. eigenvalues -- 1.19295 1.29916 1.39827 1.40985 1.42011 - Alpha virt. eigenvalues -- 1.45203 1.46641 1.48363 1.50950 1.54977 - Alpha virt. eigenvalues -- 1.63238 1.66736 1.72857 1.76116 1.80776 - Alpha virt. eigenvalues -- 1.83736 1.87474 1.91230 1.98683 2.00666 - Alpha virt. eigenvalues -- 2.07060 2.16955 2.24998 2.27690 2.30782 - Alpha virt. eigenvalues -- 2.38808 2.40568 2.42861 2.45225 2.46771 - Alpha virt. eigenvalues -- 2.55218 2.56911 2.64840 2.70216 2.71616 - Alpha virt. eigenvalues -- 2.80486 2.82252 2.85011 2.87976 3.01023 - Alpha virt. eigenvalues -- 3.04313 3.09955 3.18044 3.28658 3.33725 - Alpha virt. eigenvalues -- 3.54542 3.64780 3.72319 3.74660 3.76437 - Alpha virt. eigenvalues -- 3.79631 4.04765 4.11233 4.39515 4.83577 - Alpha virt. eigenvalues -- 4.85314 4.86656 4.95898 5.38928 5.98024 - Alpha virt. eigenvalues -- 23.76455 23.89672 35.30880 49.80942 49.90598 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 O 8.379893 0.050307 -0.095738 0.009888 -0.011274 -0.034164 - 2 N 0.050307 6.530196 0.231538 0.102301 -0.032783 0.011095 - 3 O -0.095738 0.231538 8.116259 -0.008275 0.000730 -0.001486 - 4 C 0.009888 0.102301 -0.008275 4.946869 0.338420 0.390008 - 5 C -0.011274 -0.032783 0.000730 0.338420 4.848398 -0.024984 - 6 H -0.034164 0.011095 -0.001486 0.390008 -0.024984 0.527763 - 7 H 0.007379 -0.034177 0.004491 0.388259 -0.027133 -0.040967 - 8 H -0.005761 0.010435 -0.001042 -0.029125 0.400713 0.007841 - 9 H 0.000875 0.002414 -0.000040 -0.033067 0.374663 -0.000686 - 10 H 0.011661 -0.005332 0.000257 -0.028960 0.401913 -0.009968 - 7 8 9 10 - 1 O 0.007379 -0.005761 0.000875 0.011661 - 2 N -0.034177 0.010435 0.002414 -0.005332 - 3 O 0.004491 -0.001042 -0.000040 0.000257 - 4 C 0.388259 -0.029125 -0.033067 -0.028960 - 5 C -0.027133 0.400713 0.374663 0.401913 - 6 H -0.040967 0.007841 -0.000686 -0.009968 - 7 H 0.537550 -0.010331 -0.000734 0.007203 - 8 H -0.010331 0.534414 -0.022590 -0.028430 - 9 H -0.000734 -0.022590 0.567697 -0.018932 - 10 H 0.007203 -0.028430 -0.018932 0.518145 - Mulliken charges: - 1 - 1 O -0.313066 - 2 N 0.134007 - 3 O -0.246695 - 4 C -0.076317 - 5 C -0.268662 - 6 H 0.175549 - 7 H 0.168461 - 8 H 0.143876 - 9 H 0.130401 - 10 H 0.152445 - Sum of Mulliken charges = -0.00000 - Mulliken charges with hydrogens summed into heavy atoms: - 1 - 1 O -0.313066 - 2 N 0.134007 - 3 O -0.246695 - 4 C 0.267693 - 5 C 0.158060 - APT charges: - 1 - 1 O -0.511427 - 2 N 0.632173 - 3 O -0.693265 - 4 C 0.630796 - 5 C -0.130655 - 6 H -0.007076 - 7 H -0.028203 - 8 H 0.036051 - 9 H 0.025238 - 10 H 0.046367 - Sum of APT charges = 0.00000 - APT charges with hydrogens summed into heavy atoms: - 1 - 1 O -0.511427 - 2 N 0.632173 - 3 O -0.693265 - 4 C 0.595518 - 5 C -0.022999 - Electronic spatial extent (au): = 463.5988 - Charge= 0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -4.7804 Y= -0.7732 Z= 1.2964 Tot= 5.0130 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -30.4675 YY= -31.2564 ZZ= -27.3991 - XY= 0.3751 XZ= -0.4468 YZ= 0.9518 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= -0.7598 YY= -1.5488 ZZ= 2.3086 - XY= 0.3751 XZ= -0.4468 YZ= 0.9518 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= -9.1376 YYY= -0.3871 ZZZ= 0.6946 XYY= -0.9648 - XXY= 2.5850 XXZ= 0.6332 XZZ= 1.9023 YZZ= 0.0249 - YYZ= 0.9672 XYZ= 0.2908 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -412.5586 YYYY= -90.8111 ZZZZ= -68.8081 XXXY= 5.0780 - XXXZ= -2.5631 YYYX= -4.1483 YYYZ= 1.9083 ZZZX= -1.4297 - ZZZY= -2.2096 XXYY= -85.8612 XXZZ= -77.3839 YYZZ= -24.8591 - XXYZ= 0.4319 YYXZ= -0.3688 ZZXY= -1.9089 - N-N= 1.740775312356D+02 E-N=-1.015693257348D+03 KE= 2.834725861514D+02 - Exact polarizability: 67.209 -4.092 35.922 -4.029 -0.898 31.099 - Approx polarizability: 121.482 -20.854 68.385 -12.373 -4.397 44.794 - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Mon Sep 20 08:38:27 2021, MaxMem= 1879048192 cpu: 0.6 elap: 0.1 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l701.exe) - ... and contract with generalized density number 0. - Compute integral second derivatives. - Leave Link 701 at Mon Sep 20 08:38:28 2021, MaxMem= 1879048192 cpu: 1.6 elap: 0.2 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Sep 20 08:38:28 2021, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l703.exe) - Integral derivatives from FoFJK, PRISM(SPDF). - Compute integral second derivatives, UseDBF=F ICtDFT= 0. - Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Sep 20 08:38:37 2021, MaxMem= 1879048192 cpu: 78.4 elap: 9.8 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l716.exe) - Dipole =-1.88074021D+00-3.04201001D-01 5.10034704D-01 - Polarizability= 6.72088574D+01-4.09167888D+00 3.59222716D+01 - -4.02900208D+00-8.97815710D-01 3.10990662D+01 - Full mass-weighted force constant matrix: - Low frequencies --- -762.6468 -5.5579 -3.0896 -2.7099 -0.0007 -0.0003 - Low frequencies --- 0.0002 71.6119 130.9818 - ****** 1 imaginary frequencies (negative Signs) ****** - Diagonal vibrational polarizability: - 23.5859890 3.1777087 4.7005080 - Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering - activities (A**4/AMU), depolarization ratios for plane and unpolarized - incident light, reduced masses (AMU), force constants (mDyne/A), - and normal coordinates: - 1 2 3 - A A A - Frequencies -- -762.6468 71.6117 130.9818 - Red. masses -- 5.1697 3.2997 6.4140 - Frc consts -- 1.7716 0.0100 0.0648 - IR Inten -- 7.5414 0.2787 3.1259 - Atom AN X Y Z X Y Z X Y Z - 1 8 0.19 0.11 -0.19 -0.09 -0.12 -0.16 -0.06 -0.15 -0.11 - 2 7 -0.10 0.29 0.09 0.04 -0.06 -0.05 0.11 0.04 0.46 - 3 8 -0.14 -0.10 0.03 0.09 0.11 0.16 0.10 0.01 -0.27 - 4 6 0.04 -0.30 0.08 0.06 -0.13 0.02 -0.18 0.03 0.08 - 5 6 0.00 -0.02 0.00 -0.10 0.19 0.01 0.02 0.09 -0.09 - 6 1 0.51 -0.18 -0.07 0.20 -0.20 0.26 -0.11 0.06 0.02 - 7 1 -0.44 -0.33 0.20 0.05 -0.32 -0.15 -0.38 0.00 0.11 - 8 1 -0.13 -0.04 -0.05 -0.12 0.32 -0.33 0.30 0.24 -0.27 - 9 1 -0.02 0.06 -0.02 -0.03 0.00 0.15 0.03 -0.32 -0.18 - 10 1 0.12 0.04 0.05 -0.25 0.43 0.24 -0.11 0.24 0.05 - 4 5 6 - A A A - Frequencies -- 223.8515 243.6847 414.6772 - Red. masses -- 1.2079 3.4830 4.2522 - Frc consts -- 0.0357 0.1219 0.4308 - IR Inten -- 2.9905 20.0221 31.4274 - Atom AN X Y Z X Y Z X Y Z - 1 8 -0.01 -0.02 0.00 -0.19 -0.05 -0.05 -0.12 -0.01 0.06 - 2 7 0.04 -0.01 0.02 -0.12 -0.03 0.00 -0.02 0.04 0.21 - 3 8 0.06 0.04 -0.02 -0.12 0.01 -0.00 -0.06 -0.02 -0.03 - 4 6 -0.04 -0.05 0.01 0.14 0.00 0.11 0.35 -0.01 -0.28 - 5 6 -0.05 0.02 -0.00 0.30 0.07 -0.04 -0.07 -0.00 -0.00 - 6 1 0.01 -0.04 0.01 0.05 -0.04 0.19 0.19 -0.07 -0.17 - 7 1 -0.05 -0.07 -0.00 0.06 -0.04 0.10 0.12 -0.01 -0.21 - 8 1 -0.43 -0.22 0.29 0.28 0.02 0.07 -0.42 -0.12 -0.02 - 9 1 -0.17 0.62 -0.15 0.18 0.26 -0.33 0.10 0.23 0.47 - 10 1 0.40 -0.17 -0.19 0.66 0.04 -0.08 -0.30 -0.10 -0.09 - 7 8 9 - A A A - Frequencies -- 731.0424 814.3265 860.9371 - Red. masses -- 3.4465 1.1529 1.4112 - Frc consts -- 1.0852 0.4504 0.6163 - IR Inten -- 1.6906 3.6023 0.3846 - Atom AN X Y Z X Y Z X Y Z - 1 8 0.17 -0.18 0.07 0.05 -0.02 -0.01 0.10 -0.01 -0.04 - 2 7 -0.15 -0.11 -0.01 -0.03 -0.02 0.02 -0.05 -0.03 0.06 - 3 8 -0.07 0.24 -0.05 -0.03 0.04 -0.01 -0.06 0.05 -0.01 - 4 6 0.04 -0.01 -0.01 -0.01 0.05 -0.01 0.01 -0.01 -0.00 - 5 6 0.01 0.01 -0.00 -0.00 0.03 -0.01 -0.00 -0.04 0.01 - 6 1 0.43 0.19 -0.47 0.14 -0.12 0.51 -0.57 -0.13 0.17 - 7 1 -0.46 0.20 0.35 -0.03 -0.38 -0.40 0.63 0.05 -0.16 - 8 1 -0.02 0.02 -0.06 0.21 -0.06 0.37 -0.12 0.03 -0.23 - 9 1 0.04 -0.05 0.06 0.02 -0.13 0.03 -0.05 0.15 -0.07 - 10 1 -0.02 0.05 0.03 -0.15 -0.29 -0.29 0.11 0.16 0.18 - 10 11 12 - A A A - Frequencies -- 913.9469 1095.3254 1172.0673 - Red. masses -- 1.3638 2.3952 1.2507 - Frc consts -- 0.6712 1.6931 1.0123 - IR Inten -- 45.5480 21.3327 63.1169 - Atom AN X Y Z X Y Z X Y Z - 1 8 0.01 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.01 0.00 - 2 7 -0.00 -0.01 -0.02 0.01 -0.01 -0.02 -0.01 -0.01 0.02 - 3 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 - 4 6 -0.09 -0.02 -0.02 0.15 0.08 0.21 -0.08 0.00 0.07 - 5 6 0.15 0.03 0.00 -0.08 -0.06 -0.20 0.05 -0.02 -0.08 - 6 1 -0.40 -0.08 0.01 -0.24 -0.01 0.39 0.62 0.15 -0.12 - 7 1 -0.30 -0.08 -0.01 -0.23 0.10 0.38 0.61 0.04 -0.13 - 8 1 -0.26 -0.10 0.03 -0.37 -0.13 -0.27 -0.21 -0.11 -0.05 - 9 1 0.34 0.23 0.62 0.01 0.00 0.05 0.13 0.09 0.20 - 10 1 -0.28 0.02 0.01 -0.36 -0.15 -0.28 -0.21 0.02 -0.04 - 13 14 15 - A A A - Frequencies -- 1210.0821 1237.1986 1392.9576 - Red. masses -- 2.8295 2.1791 1.2346 - Frc consts -- 2.4411 1.9652 1.4114 - IR Inten -- 61.2388 52.0393 12.4171 - Atom AN X Y Z X Y Z X Y Z - 1 8 -0.01 -0.22 0.07 -0.01 -0.14 0.04 0.00 -0.00 0.00 - 2 7 0.01 0.24 -0.07 0.01 0.16 -0.05 -0.00 0.00 -0.00 - 3 8 -0.00 -0.02 0.01 0.00 -0.02 0.01 0.00 -0.00 -0.00 - 4 6 0.01 -0.06 0.02 -0.02 0.14 -0.03 -0.00 0.00 0.00 - 5 6 -0.02 0.11 -0.04 0.03 -0.15 0.03 -0.10 -0.04 -0.09 - 6 1 -0.39 -0.02 -0.20 0.24 0.05 0.37 0.04 -0.02 0.12 - 7 1 0.49 0.24 0.14 -0.25 -0.22 -0.30 0.02 0.08 0.08 - 8 1 0.18 0.02 0.35 -0.17 -0.01 -0.44 0.46 0.04 0.17 - 9 1 0.04 -0.14 0.04 -0.05 0.29 -0.08 0.17 0.14 0.61 - 10 1 -0.21 -0.20 -0.32 0.09 0.24 0.36 0.48 0.21 0.13 - 16 17 18 - A A A - Frequencies -- 1448.6227 1494.2679 1513.7601 - Red. masses -- 1.0393 1.0778 1.1523 - Frc consts -- 1.2850 1.4178 1.5557 - IR Inten -- 9.9833 9.2041 0.7920 - Atom AN X Y Z X Y Z X Y Z - 1 8 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 - 2 7 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 - 3 8 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 - 4 6 0.00 -0.03 0.01 -0.01 -0.02 -0.06 -0.05 -0.03 -0.08 - 5 6 0.00 -0.04 0.01 0.03 -0.01 -0.04 0.01 0.02 0.05 - 6 1 0.01 -0.01 -0.04 0.09 -0.14 0.35 0.20 -0.19 0.50 - 7 1 -0.00 0.04 0.07 0.00 0.30 0.25 0.07 0.44 0.34 - 8 1 0.52 0.16 -0.05 -0.08 -0.25 0.49 -0.04 0.16 -0.37 - 9 1 -0.11 0.66 -0.12 -0.05 -0.03 -0.22 0.04 -0.01 0.09 - 10 1 -0.47 -0.08 -0.03 -0.25 0.39 0.34 0.12 -0.31 -0.25 - 19 20 21 - A A A - Frequencies -- 1596.3885 2989.7127 3100.9720 - Red. masses -- 13.5669 1.0565 1.0738 - Frc consts -- 20.3707 5.5638 6.0836 - IR Inten -- 303.7126 3.1180 3.5960 - Atom AN X Y Z X Y Z X Y Z - 1 8 -0.00 -0.05 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 - 2 7 0.72 -0.06 -0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 - 3 8 -0.61 0.13 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 - 4 6 -0.03 -0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 - 5 6 0.00 -0.00 -0.00 -0.06 -0.01 0.01 0.03 -0.02 -0.07 - 6 1 0.19 -0.02 0.01 -0.00 0.01 0.00 0.01 -0.05 -0.02 - 7 1 -0.11 0.07 0.14 0.00 -0.01 0.01 -0.01 0.03 -0.03 - 8 1 0.07 0.01 0.01 -0.08 0.19 0.08 -0.20 0.65 0.25 - 9 1 0.00 0.09 0.04 0.88 0.09 -0.34 -0.25 -0.03 0.09 - 10 1 -0.05 -0.01 0.00 -0.01 -0.14 0.15 0.02 -0.43 0.46 - 22 23 24 - A A A - Frequencies -- 3148.5617 3153.1049 3241.7844 - Red. masses -- 1.1044 1.0557 1.1172 - Frc consts -- 6.4505 6.1841 6.9178 - IR Inten -- 3.0773 8.0764 2.3886 - Atom AN X Y Z X Y Z X Y Z - 1 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 - 2 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 - 3 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 - 4 6 -0.00 0.01 -0.01 -0.01 -0.01 -0.06 0.02 -0.10 0.02 - 5 6 0.02 -0.09 0.03 0.00 0.01 -0.01 0.00 -0.01 0.00 - 6 1 0.00 0.02 0.00 -0.08 0.64 0.20 -0.08 0.69 0.24 - 7 1 0.04 -0.12 0.12 0.17 -0.49 0.50 -0.16 0.44 -0.47 - 8 1 -0.19 0.58 0.24 0.01 -0.04 -0.01 -0.02 0.07 0.03 - 9 1 0.01 -0.02 0.00 -0.03 -0.00 0.01 -0.00 -0.00 0.00 - 10 1 -0.01 0.49 -0.54 0.00 -0.09 0.11 -0.00 0.05 -0.06 - - ------------------- - - Thermochemistry - - ------------------- - Temperature 298.150 Kelvin. Pressure 1.00000 Atm. - Atom 1 has atomic number 8 and mass 15.99491 - Atom 2 has atomic number 7 and mass 14.00307 - Atom 3 has atomic number 8 and mass 15.99491 - Atom 4 has atomic number 6 and mass 12.00000 - Atom 5 has atomic number 6 and mass 12.00000 - Atom 6 has atomic number 1 and mass 1.00783 - Atom 7 has atomic number 1 and mass 1.00783 - Atom 8 has atomic number 1 and mass 1.00783 - Atom 9 has atomic number 1 and mass 1.00783 - Atom 10 has atomic number 1 and mass 1.00783 - Molecular mass: 75.03203 amu. - Principal axes and moments of inertia in atomic units: - 1 2 3 - Eigenvalues -- 148.87898 601.11813 645.46948 - X 0.99985 0.01491 0.00896 - Y -0.01550 0.99745 0.06968 - Z -0.00790 -0.06981 0.99753 - This molecule is an asymmetric top. - Rotational symmetry number 1. - Rotational temperatures (Kelvin) 0.58177 0.14409 0.13419 - Rotational constants (GHZ): 12.12220 3.00231 2.79601 - 1 imaginary frequencies ignored. - Zero-point vibrational energy 192598.0 (Joules/Mol) - 46.03202 (Kcal/Mol) - Warning -- explicit consideration of 5 degrees of freedom as - vibrations may cause significant error - Vibrational temperatures: 103.03 188.45 322.07 350.61 596.63 - (Kelvin) 1051.81 1171.63 1238.70 1314.97 1575.93 - 1686.34 1741.04 1780.05 2004.16 2084.24 - 2149.92 2177.96 2296.85 4301.53 4461.61 - 4530.08 4536.61 4664.20 - - Zero-point correction= 0.073357 (Hartree/Particle) - Thermal correction to Energy= 0.079362 - Thermal correction to Enthalpy= 0.080306 - Thermal correction to Gibbs Free Energy= 0.043679 - Sum of electronic and zero-point Energies= -284.234524 - Sum of electronic and thermal Energies= -284.228519 - Sum of electronic and thermal Enthalpies= -284.227575 - Sum of electronic and thermal Free Energies= -284.264202 - - E (Thermal) CV S - KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin - Total 49.800 18.591 77.088 - Electronic 0.000 0.000 0.000 - Translational 0.889 2.981 38.862 - Rotational 0.889 2.981 25.560 - Vibrational 48.023 12.629 12.666 - Vibration 1 0.598 1.968 4.109 - Vibration 2 0.612 1.922 2.932 - Vibration 3 0.649 1.805 1.928 - Vibration 4 0.659 1.773 1.776 - Vibration 5 0.778 1.438 0.910 - Q Log10(Q) Ln(Q) - Total Bot 0.810836D-20 -20.091067 -46.261391 - Total V=0 0.447342D+14 13.650639 31.431759 - Vib (Bot) 0.368918D-32 -32.433071 -74.679905 - Vib (Bot) 1 0.287938D+01 0.459298 1.057574 - Vib (Bot) 2 0.155605D+01 0.192025 0.442154 - Vib (Bot) 3 0.882200D+00 -0.054433 -0.125337 - Vib (Bot) 4 0.803289D+00 -0.095128 -0.219041 - Vib (Bot) 5 0.425152D+00 -0.371456 -0.855309 - Vib (V=0) 0.203533D+02 1.308635 3.013244 - Vib (V=0) 1 0.342247D+01 0.534339 1.230361 - Vib (V=0) 2 0.213441D+01 0.329279 0.758192 - Vib (V=0) 3 0.151404D+01 0.180137 0.414781 - Vib (V=0) 4 0.144619D+01 0.160225 0.368932 - Vib (V=0) 5 0.115632D+01 0.063078 0.145241 - Electronic 0.100000D+01 0.000000 0.000000 - Translational 0.255461D+08 7.407324 17.055994 - Rotational 0.860360D+05 4.934680 11.362521 - - TS20 - IR Spectrum - - 3 33 3 2 1 11 1 1 11 1 1 - 2 11 1 9 5 54 4 3 22 1 0 9 8 8 7 4 22 1 - 4 54 0 9 9 19 4 9 31 7 9 1 6 1 3 1 42 3 7 - 2 39 1 0 6 44 9 3 70 2 5 4 1 4 1 5 44 1 2 - - X XX X X X XX X X XX X X X X X X X XX X X - X XX X X X - X XX X X - X X X - X - X - X - X - X - X - X - X - X - X - X - X - X - X - X - X - - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 8 0.000000463 0.000000150 0.000001256 - 2 7 0.000000248 0.000000196 -0.000000489 - 3 8 -0.000000206 0.000000928 0.000000699 - 4 6 -0.000000007 0.000000364 0.000000369 - 5 6 0.000000104 -0.000000500 -0.000000509 - 6 1 -0.000000095 -0.000000158 -0.000000253 - 7 1 -0.000000581 0.000000114 -0.000000010 - 8 1 -0.000000022 -0.000000245 -0.000000241 - 9 1 -0.000000244 -0.000000436 -0.000000443 - 10 1 0.000000340 -0.000000415 -0.000000379 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000001256 RMS 0.000000439 - Force constants in Cartesian coordinates: - 1 2 3 4 5 - 1 0.879435D-01 - 2 -0.353816D-01 0.101168D-01 - 3 0.759186D-01 -0.752158D-01 0.427131D+00 - 4 -0.489223D-01 0.418966D-02 -0.550372D-02 0.623480D+00 - 5 -0.346872D-02 0.290929D-01 0.369741D-01 -0.278842D+00 0.136891D+00 - 6 0.594601D-01 -0.439221D-01 -0.416296D+00 -0.420347D-01 0.515608D-01 - 7 -0.235873D-01 0.166963D-01 -0.830225D-01 -0.551797D+00 0.273294D+00 - 8 0.264323D-01 -0.175154D-01 0.448651D-01 0.265401D+00 -0.139384D+00 - 9 -0.104504D+00 0.684758D-01 0.466575D-02 0.226002D-04 -0.111657D-01 - 10 -0.430264D-02 0.776815D-02 0.233116D-02 -0.162007D-01 -0.101837D-01 - 11 0.112572D-02 -0.157085D-01 0.258697D-02 -0.209363D-02 -0.194092D-01 - 12 -0.417640D-01 0.615255D-01 -0.176943D-01 0.453068D-01 -0.764877D-01 - 13 -0.828980D-02 0.331933D-03 0.378107D-02 -0.943612D-02 -0.246477D-03 - 14 0.454781D-02 0.139467D-02 -0.343632D-02 0.624679D-02 0.166523D-02 - 15 0.269031D-02 -0.203094D-02 -0.264163D-02 0.452743D-02 0.205904D-02 - 16 -0.118920D-01 0.192556D-01 0.257177D-02 0.850918D-02 -0.742673D-02 - 17 0.117692D-01 -0.162609D-01 -0.434459D-02 -0.473737D-02 0.783222D-02 - 18 0.717343D-02 -0.132690D-01 0.171407D-02 -0.349821D-02 0.273742D-02 - 19 0.676707D-02 -0.110939D-01 0.273177D-02 -0.601706D-02 0.275619D-01 - 20 -0.459672D-02 0.837719D-02 -0.194929D-02 0.840556D-02 -0.198018D-01 - 21 -0.246064D-02 0.306846D-02 0.741966D-03 0.499247D-02 -0.449864D-02 - 22 0.106667D-02 -0.100811D-02 -0.118796D-02 0.250002D-03 0.110813D-02 - 23 -0.507518D-03 0.861635D-03 -0.821380D-03 0.158595D-02 0.828301D-03 - 24 -0.294687D-03 0.625279D-03 0.489648D-03 -0.348675D-03 -0.140243D-02 - 25 0.348263D-03 -0.106043D-02 0.766679D-03 -0.405910D-03 -0.216833D-02 - 26 -0.981893D-03 0.167293D-03 0.980657D-03 -0.386585D-03 0.992238D-03 - 27 0.212444D-02 0.470279D-03 0.123582D-02 -0.244475D-02 -0.150982D-03 - 28 0.868563D-03 0.302411D-03 0.161316D-02 0.539451D-03 0.371495D-03 - 29 0.106142D-02 -0.525689D-03 0.360462D-03 0.230470D-03 0.129225D-02 - 30 0.165634D-02 0.272565D-03 0.653998D-03 -0.101928D-02 0.374024D-03 - 6 7 8 9 10 - 6 0.370361D+00 - 7 -0.450984D-01 0.576209D+00 - 8 0.233749D-01 -0.291966D+00 0.153053D+00 - 9 -0.687357D-01 0.118791D+00 -0.695455D-01 0.102433D+00 - 10 0.250270D-01 0.163654D-01 -0.472941D-02 -0.144284D-01 0.345327D+00 - 11 -0.301528D-01 -0.404280D-02 0.769266D-02 0.142366D-01 0.178959D+00 - 12 0.117454D+00 0.421754D-02 0.394092D-02 -0.408870D-01 0.945905D-01 - 13 0.171026D-02 -0.643451D-02 0.390109D-02 -0.285527D-03 -0.165621D+00 - 14 0.120369D-03 0.432192D-02 -0.236268D-02 0.197349D-03 -0.935945D-01 - 15 0.142418D-02 0.200170D-02 -0.168791D-02 -0.398128D-03 -0.845663D-03 - 16 0.163380D-01 -0.177421D-02 0.465003D-03 -0.634543D-02 -0.472984D-01 - 17 -0.114578D-01 0.324937D-03 -0.110004D-02 0.425849D-02 -0.188528D-01 - 18 -0.776367D-02 0.153355D-02 -0.472631D-03 0.350925D-02 0.489271D-03 - 19 -0.125786D-01 -0.744082D-02 0.169279D-03 0.677443D-02 -0.933278D-01 - 20 0.912924D-02 0.482641D-02 -0.132139D-02 -0.552898D-02 -0.541858D-01 - 21 0.818163D-02 0.122625D-02 -0.984624D-03 -0.254275D-02 -0.112911D+00 - 22 -0.533267D-03 -0.653637D-03 -0.135654D-04 0.253500D-04 0.174908D-02 - 23 0.193512D-02 -0.728846D-03 -0.403724D-04 -0.867335D-03 0.354573D-02 - 24 0.908954D-04 -0.145670D-03 0.477193D-03 0.160183D-03 0.279274D-02 - 25 -0.119669D-02 -0.175238D-02 0.124972D-02 0.113905D-05 -0.244092D-01 - 26 0.300005D-03 -0.207893D-02 0.898806D-03 -0.483158D-03 -0.624027D-02 - 27 -0.296207D-02 0.100587D-03 0.240405D-03 0.127247D-02 0.298527D-02 - 28 -0.109379D-02 0.865147D-03 -0.908818D-03 -0.517019D-04 -0.122815D-01 - 29 -0.887652D-03 -0.646687D-03 0.785847D-04 0.422485D-03 -0.248605D-02 - 30 -0.175414D-02 0.395610D-03 -0.207880D-03 0.522752D-03 -0.313564D-04 - 11 12 13 14 15 - 11 0.416318D+00 - 12 -0.820159D-01 0.519363D+00 - 13 -0.897586D-01 0.153427D-03 0.475151D+00 - 14 -0.135207D+00 0.133323D-01 -0.433356D-03 0.553685D+00 - 15 0.133184D-01 -0.864835D-01 0.246206D-01 -0.858813D-02 0.580502D+00 - 16 -0.144719D-01 -0.128572D-01 0.431869D-02 -0.201783D-01 0.212815D-01 - 17 -0.170128D+00 0.160908D+00 0.476533D-04 -0.496544D-02 0.104580D-01 - 18 0.150224D+00 -0.218623D+00 -0.103719D-02 -0.768648D-03 0.149820D-02 - 19 -0.498000D-01 -0.950141D-01 -0.620369D-02 -0.989259D-02 -0.255020D-01 - 20 -0.694380D-01 -0.795164D-01 -0.554294D-02 -0.113158D-02 -0.119040D-01 - 21 -0.695116D-01 -0.273336D+00 0.276435D-02 0.415430D-02 0.820367D-02 - 22 -0.237033D-01 0.250415D-01 -0.476413D-01 0.214314D-01 -0.245197D-01 - 23 -0.149652D-01 0.123175D-01 0.165657D-01 -0.185402D+00 0.132299D+00 - 24 0.160428D-02 -0.199538D-02 -0.223622D-01 0.132845D+00 -0.179819D+00 - 25 0.169656D-01 0.853238D-02 -0.178003D+00 0.113488D+00 0.530299D-01 - 26 0.939833D-02 0.372757D-02 0.104855D+00 -0.135005D+00 -0.415953D-01 - 27 -0.160885D-02 -0.286757D-02 0.516822D-01 -0.431765D-01 -0.598980D-01 - 28 -0.131798D-01 -0.282068D-01 -0.578398D-01 -0.259373D-01 -0.572841D-01 - 29 -0.855273D-02 -0.177322D-01 -0.297203D-01 -0.926712D-01 -0.923284D-01 - 30 0.131863D-02 0.506960D-02 -0.610270D-01 -0.946797D-01 -0.262388D+00 - 16 17 18 19 20 - 16 0.440198D-01 - 17 0.176178D-01 0.173532D+00 - 18 -0.718289D-02 -0.154921D+00 0.231370D+00 - 19 0.703127D-02 -0.336607D-02 0.193178D-02 0.102096D+00 - 20 0.599429D-02 0.109198D-01 0.173010D-01 0.479829D-01 0.724100D-01 - 21 -0.120844D-01 -0.656318D-02 -0.142047D-01 0.118169D+00 0.735756D-01 - 22 -0.420164D-02 -0.324694D-02 -0.463555D-03 0.720450D-04 0.154735D-02 - 23 -0.317192D-02 0.150134D-03 -0.733401D-03 0.796793D-03 0.158073D-03 - 24 -0.629653D-03 0.828914D-03 0.143995D-02 0.913158D-03 -0.786514D-03 - 25 0.902808D-03 -0.912946D-03 0.280262D-03 0.845667D-03 -0.900291D-03 - 26 0.121298D-02 -0.219743D-03 0.251404D-03 0.708526D-03 0.145777D-03 - 27 -0.755105D-03 0.941099D-03 0.260977D-03 0.780441D-03 -0.518854D-03 - 28 0.384557D-03 0.135657D-02 0.773559D-03 -0.382309D-02 -0.353086D-02 - 29 0.703189D-03 0.240107D-03 -0.349744D-03 -0.306691D-02 -0.318106D-03 - 30 -0.336543D-03 -0.108581D-03 0.799265D-03 0.179438D-02 0.198157D-03 - 21 22 23 24 25 - 21 0.271914D+00 - 22 0.266790D-04 0.530251D-01 - 23 -0.202465D-03 -0.184344D-01 0.200302D+00 - 24 0.582467D-03 0.224874D-01 -0.146918D+00 0.188890D+00 - 25 -0.979443D-03 -0.207952D-02 0.141885D-02 0.247869D-03 0.197972D+00 - 26 -0.588214D-03 0.162886D-01 -0.132752D-01 -0.777275D-02 -0.123052D+00 - 27 -0.322105D-03 -0.166745D-01 0.121927D-01 0.682330D-02 -0.591068D-01 - 28 0.125666D-02 -0.158678D-02 -0.107029D-02 -0.266030D-02 0.658209D-02 - 29 0.155035D-02 0.603089D-02 0.113827D-01 0.204994D-01 -0.502847D-02 - 30 0.781695D-03 -0.420193D-02 -0.920171D-02 -0.166622D-01 -0.157534D-02 - 26 27 28 29 30 - 26 0.145254D+00 - 27 0.477180D-01 0.632391D-01 - 28 0.967412D-02 0.213082D-01 0.662914D-01 - 29 -0.835682D-02 -0.161073D-01 0.329224D-01 0.974308D-01 - 30 -0.253819D-02 -0.678193D-02 0.643452D-01 0.104573D+00 0.279759D+00 - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Leave Link 716 at Mon Sep 20 08:38:37 2021, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Red2BG is reusing G-inverse. - Internal Forces: Max 0.000000757 RMS 0.000000178 - Search for a saddle point. - Step number 1 out of a maximum of 2 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Swapping is turned off. - Second derivative matrix not updated -- analytic derivatives used. - ITU= 0 - Eigenvalues --- -0.19426 0.00091 0.00145 0.01453 0.02512 - Eigenvalues --- 0.03318 0.03739 0.04573 0.05927 0.07250 - Eigenvalues --- 0.08399 0.09994 0.12389 0.14147 0.15860 - Eigenvalues --- 0.24459 0.31569 0.33053 0.34330 0.35065 - Eigenvalues --- 0.35497 0.35908 0.36321 0.78382 - Eigenvectors required to have negative eigenvalues: - R2 R4 A2 A7 A3 - 1 -0.54442 0.49683 0.39463 0.24597 0.24548 - A5 A6 R1 D1 D9 - 1 -0.23809 -0.21382 0.14455 -0.09982 -0.08110 - Angle between quadratic step and forces= 79.46 degrees. - Linear search not attempted -- option 19 set. - Iteration 1 RMS(Cart)= 0.00000438 RMS(Int)= 0.00000000 - Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ITry= 1 IFail=0 DXMaxC= 1.11D-05 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.44101 -0.00000 0.00000 -0.00000 -0.00000 2.44101 - R2 3.96929 -0.00000 0.00000 -0.00000 -0.00000 3.96929 - R3 2.26595 -0.00000 0.00000 -0.00000 -0.00000 2.26595 - R4 3.89434 -0.00000 0.00000 -0.00000 -0.00000 3.89433 - R5 2.79827 -0.00000 0.00000 0.00000 0.00000 2.79827 - R6 2.04457 0.00000 0.00000 0.00000 0.00000 2.04457 - R7 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04572 - R8 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 - R9 2.08082 0.00000 0.00000 0.00000 0.00000 2.08082 - R10 2.05758 0.00000 0.00000 -0.00000 -0.00000 2.05758 - A1 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 - A2 2.79141 -0.00000 0.00000 -0.00001 -0.00001 2.79141 - A3 1.80137 -0.00000 0.00000 -0.00000 -0.00000 1.80136 - A4 1.42150 0.00000 0.00000 -0.00000 -0.00000 1.42150 - A5 2.05008 -0.00000 0.00000 0.00000 0.00000 2.05009 - A6 1.81007 -0.00000 0.00000 -0.00000 -0.00000 1.81007 - A7 1.95726 -0.00000 0.00000 -0.00000 -0.00000 1.95726 - A8 1.51858 0.00000 0.00000 0.00000 0.00000 1.51858 - A9 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 - A10 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 - A11 1.98901 0.00000 0.00000 0.00000 0.00000 1.98901 - A12 1.95595 0.00000 0.00000 -0.00000 -0.00000 1.95595 - A13 1.86821 -0.00000 0.00000 0.00000 0.00000 1.86821 - A14 1.94374 0.00000 0.00000 0.00000 0.00000 1.94374 - A15 1.88840 0.00000 0.00000 -0.00000 -0.00000 1.88839 - A16 1.91872 -0.00000 0.00000 -0.00000 -0.00000 1.91872 - A17 1.88599 0.00000 0.00000 0.00000 0.00000 1.88599 - D1 -2.38949 -0.00000 0.00000 -0.00002 -0.00002 -2.38950 - D2 1.66484 0.00000 0.00000 -0.00001 -0.00001 1.66482 - D3 -0.33698 -0.00000 0.00000 -0.00002 -0.00002 -0.33699 - D4 1.48211 -0.00000 0.00000 -0.00001 -0.00001 1.48210 - D5 -2.73338 -0.00000 0.00000 -0.00001 -0.00001 -2.73339 - D6 -0.67546 -0.00000 0.00000 -0.00001 -0.00001 -0.67547 - D7 0.83272 0.00000 0.00000 -0.00001 -0.00001 0.83271 - D8 2.90041 0.00000 0.00000 -0.00001 -0.00001 2.90040 - D9 -1.32485 0.00000 0.00000 -0.00001 -0.00001 -1.32486 - D10 3.00266 -0.00000 0.00000 -0.00001 -0.00001 3.00265 - D11 -1.21283 -0.00000 0.00000 -0.00001 -0.00001 -1.21284 - D12 0.84509 -0.00000 0.00000 -0.00001 -0.00001 0.84508 - D13 -0.80458 0.00000 0.00000 -0.00001 -0.00001 -0.80459 - D14 1.26311 0.00000 0.00000 -0.00001 -0.00001 1.26310 - D15 -2.96215 0.00000 0.00000 -0.00001 -0.00001 -2.96216 - Item Value Threshold Converged? - Maximum Force 0.000001 0.000015 YES - RMS Force 0.000000 0.000010 YES - Maximum Displacement 0.000011 0.000060 YES - RMS Displacement 0.000004 0.000040 YES - Predicted change in Energy=-4.107635D-12 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.2917 -DE/DX = 0.0 ! - ! R2 R(1,4) 2.1005 -DE/DX = 0.0 ! - ! R3 R(2,3) 1.1991 -DE/DX = 0.0 ! - ! R4 R(2,4) 2.0608 -DE/DX = 0.0 ! - ! R5 R(4,5) 1.4808 -DE/DX = 0.0 ! - ! R6 R(4,6) 1.0819 -DE/DX = 0.0 ! - ! R7 R(4,7) 1.0825 -DE/DX = 0.0 ! - ! R8 R(5,8) 1.0893 -DE/DX = 0.0 ! - ! R9 R(5,9) 1.1011 -DE/DX = 0.0 ! - ! R10 R(5,10) 1.0888 -DE/DX = 0.0 ! - ! A1 A(1,2,3) 118.2969 -DE/DX = 0.0 ! - ! A2 A(3,2,4) 159.9361 -DE/DX = 0.0 ! - ! A3 A(1,4,5) 103.2107 -DE/DX = 0.0 ! - ! A4 A(1,4,6) 81.4457 -DE/DX = 0.0 ! - ! A5 A(1,4,7) 117.4612 -DE/DX = 0.0 ! - ! A6 A(2,4,5) 103.7094 -DE/DX = 0.0 ! - ! A7 A(2,4,6) 112.143 -DE/DX = 0.0 ! - ! A8 A(2,4,7) 87.008 -DE/DX = 0.0 ! - ! A9 A(5,4,6) 117.4525 -DE/DX = 0.0 ! - ! A10 A(5,4,7) 117.507 -DE/DX = 0.0 ! - ! A11 A(6,4,7) 113.9618 -DE/DX = 0.0 ! - ! A12 A(4,5,8) 112.0676 -DE/DX = 0.0 ! - ! A13 A(4,5,9) 107.0404 -DE/DX = 0.0 ! - ! A14 A(4,5,10) 111.3682 -DE/DX = 0.0 ! - ! A15 A(8,5,9) 108.1971 -DE/DX = 0.0 ! - ! A16 A(8,5,10) 109.9348 -DE/DX = 0.0 ! - ! A17 A(9,5,10) 108.0592 -DE/DX = 0.0 ! - ! D1 D(3,2,4,5) -136.9075 -DE/DX = 0.0 ! - ! D2 D(3,2,4,6) 95.3881 -DE/DX = 0.0 ! - ! D3 D(3,2,4,7) -19.3073 -DE/DX = 0.0 ! - ! D4 D(1,4,5,8) 84.9185 -DE/DX = 0.0 ! - ! D5 D(1,4,5,9) -156.6113 -DE/DX = 0.0 ! - ! D6 D(1,4,5,10) -38.701 -DE/DX = 0.0 ! - ! D7 D(2,4,5,8) 47.7111 -DE/DX = 0.0 ! - ! D8 D(2,4,5,9) 166.1813 -DE/DX = 0.0 ! - ! D9 D(2,4,5,10) -75.9084 -DE/DX = 0.0 ! - ! D10 D(6,4,5,8) 172.0397 -DE/DX = 0.0 ! - ! D11 D(6,4,5,9) -69.4901 -DE/DX = 0.0 ! - ! D12 D(6,4,5,10) 48.4202 -DE/DX = 0.0 ! - ! D13 D(7,4,5,8) -46.0992 -DE/DX = 0.0 ! - ! D14 D(7,4,5,9) 72.371 -DE/DX = 0.0 ! - ! D15 D(7,4,5,10) -169.7188 -DE/DX = 0.0 ! - -------------------------------------------------------------------------------- - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Sep 20 08:38:38 2021, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l9999.exe) - - ---------------------------------------------------------------------- - - Electric dipole moment (input orientation): - (Debye = 10**-18 statcoulomb cm , SI units = C m) - (au) (Debye) (10**-30 SI) - Tot 0.197227D+01 0.501302D+01 0.167216D+02 - x -0.158453D+01 -0.402747D+01 -0.134342D+02 - y 0.999514D+00 0.254051D+01 0.847423D+01 - z 0.616521D+00 0.156704D+01 0.522708D+01 - - Dipole polarizability, Alpha (input orientation). - (esu units = cm**3 , SI units = C**2 m**2 J**-1) - Alpha(0;0): - (au) (10**-24 esu) (10**-40 SI) - iso 0.447434D+02 0.663029D+01 0.737719D+01 - aniso 0.354169D+02 0.524824D+01 0.583946D+01 - xx 0.594531D+02 0.881003D+01 0.980248D+01 - yx -0.159044D+02 -0.235679D+01 -0.262228D+01 - yy 0.390301D+02 0.578367D+01 0.643520D+01 - zx -0.316890D+00 -0.469582D-01 -0.522481D-01 - zy -0.305339D+00 -0.452466D-01 -0.503437D-01 - zz 0.357470D+02 0.529716D+01 0.589389D+01 - - ---------------------------------------------------------------------- - - Dipole orientation: - 8 -0.90478335 1.53758236 -2.65743576 - 7 1.08365997 0.12236399 -2.69965252 - 8 2.08739654 -0.26055617 -4.69475157 - 6 0.60652573 1.23850352 1.00067651 - 6 -0.87521882 -0.84598368 2.13631768 - 1 -0.16223376 3.12770856 1.14274612 - 1 2.64299345 1.15484400 1.17612251 - 1 -0.09151251 -2.69271787 1.67484081 - 1 -0.78909652 -0.60100347 4.20086894 - 1 -2.85015934 -0.75947780 1.56556214 - - Electric dipole moment (dipole orientation): - (Debye = 10**-18 statcoulomb cm , SI units = C m) - (au) (Debye) (10**-30 SI) - Tot 0.197227D+01 0.501302D+01 0.167216D+02 - x 0.000000D+00 0.000000D+00 0.000000D+00 - y 0.000000D+00 0.000000D+00 0.000000D+00 - z 0.197227D+01 0.501302D+01 0.167216D+02 - - Dipole polarizability, Alpha (dipole orientation). - (esu units = cm**3 , SI units = C**2 m**2 J**-1) - Alpha(0;0): - (au) (10**-24 esu) (10**-40 SI) - iso 0.447434D+02 0.663029D+01 0.737719D+01 - aniso 0.354169D+02 0.524824D+01 0.583946D+01 - xx 0.367610D+02 0.544742D+01 0.606107D+01 - yx -0.362232D+01 -0.536772D+00 -0.597239D+00 - yy 0.325644D+02 0.482554D+01 0.536914D+01 - zx -0.929683D+01 -0.137765D+01 -0.153284D+01 - zy 0.304984D+01 0.451940D+00 0.502851D+00 - zz 0.649048D+02 0.961790D+01 0.107014D+02 - - ---------------------------------------------------------------------- - - Test job not archived. - 1\1\GINC-D-9-10-2\Freq\RB3LYP\6-311G(2d,d,p)\C2H5N1O2\ALONGD\20-Sep-20 - 21\0\\#P Geom=AllCheck Guess=TCheck SCRF=Check Test B3LYP/CBSB7 Freq\\ - TS20\\0,1\O,1.1388240131,-0.2067312772,-1.2365946222\N,1.4592824458,-0 - .4940284394,-0.0186760428\O,2.5145936826,-1.027296993,0.1807208734\C,- - 0.0590058102,0.8950684711,0.0912499449\C,-1.2825008528,0.0691705243,0. - 2081665502\H,-0.0160682992,1.6110938181,-0.718724787\H,0.4003994646,1. - 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.00000093,-0.00000070,0.,-0.00000036,-0.00000037,-0.00000010,0.0000005 - 0,0.00000051,0.00000010,0.00000016,0.00000025,0.00000058,-0.00000011,0 - .00000001,0.00000002,0.00000024,0.00000024,0.00000024,0.00000044,0.000 - 00044,-0.00000034,0.00000041,0.00000038\\\@ - - - TO DRY ONE'S EYES AND LAUGH AT A FALL - AND BAFFLED, GET UP AND BEGIN AGAIN. - R. BROWNING - Leave Link 9999 at Mon Sep 20 08:38:38 2021, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 - Job cpu time: 0 days 0 hours 2 minutes 45.3 seconds. - Elapsed time: 0 days 0 hours 0 minutes 21.1 seconds. - File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 2 Scr= 1 - Normal termination of Gaussian 16 at Mon Sep 20 08:38:38 2021. - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l1.exe) - Link1: Proceeding to internal job step number 3. - ---------------------------------------------------------------- - #P Geom=AllCheck Guess=TCheck SCRF=Check Test CCSD(T)/6-31+G(d') - ---------------------------------------------------------------- - 1/5=1,6=100,7=10,8=5,11=1,29=7,38=1,40=1,172=1/1; - 2/12=2,40=1/2; - 3/5=11,6=6,7=11,11=9,14=-4,25=1,27=12,30=1,70=2,75=-5,116=-2/1,2,3; - 4/5=101/1; - 5/5=2,8=3,13=1,32=2,38=6,87=12/2,8; - 8/6=4,9=120000,10=1,87=12/1,4; - 9/5=7,14=2,87=12/13; - 6/7=2,8=2,9=2,10=2,87=12/1; - 99/5=1,9=1/99; - Leave Link 1 at Mon Sep 20 08:38:38 2021, MaxMem= 1879048192 cpu: 0.3 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l101.exe) - Structure from the checkpoint file: "check.chk" - ---- - TS20 - ---- - Charge = 0 Multiplicity = 1 - Redundant internal coordinates found in file. (old form). - O,0,1.1388240131,-0.2067312772,-1.2365946222 - N,0,1.4592824458,-0.4940284394,-0.0186760428 - O,0,2.5145936826,-1.027296993,0.1807208734 - C,0,-0.0590058102,0.8950684711,0.0912499449 - C,0,-1.2825008528,0.0691705243,0.2081665502 - H,0,-0.0160682992,1.6110938181,-0.718724787 - H,0,0.4003994646,1.2407854835,1.0084961389 - H,0,-1.1786533748,-0.7119822966,0.9602704257 - H,0,-2.0968534958,0.7412466829,0.5205958889 - H,0,-1.5568277733,-0.3712489738,-0.7490763701 - Recover connectivity data from disk. - ITRead= 0 0 0 0 0 0 0 0 0 0 - MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 - ---------------------------- - ! Current Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.2917 ! - ! R2 R(1,4) 2.1005 ! - ! R3 R(2,3) 1.1991 ! - ! R4 R(2,4) 2.0608 ! - ! R5 R(4,5) 1.4808 ! - ! R6 R(4,6) 1.0819 ! - ! R7 R(4,7) 1.0825 ! - ! R8 R(5,8) 1.0893 ! - ! R9 R(5,9) 1.1011 ! - ! R10 R(5,10) 1.0888 ! - ! A1 A(1,2,3) 118.2969 ! - ! A2 A(3,2,4) 159.9361 ! - ! A3 A(1,4,5) 103.2107 ! - ! A4 A(1,4,6) 81.4457 ! - ! A5 A(1,4,7) 117.4612 ! - ! A6 A(2,4,5) 103.7094 ! - ! A7 A(2,4,6) 112.143 ! - ! A8 A(2,4,7) 87.008 ! - ! A9 A(5,4,6) 117.4525 ! - ! A10 A(5,4,7) 117.507 ! - ! A11 A(6,4,7) 113.9618 ! - ! A12 A(4,5,8) 112.0676 ! - ! A13 A(4,5,9) 107.0404 ! - ! A14 A(4,5,10) 111.3682 ! - ! A15 A(8,5,9) 108.1971 ! - ! A16 A(8,5,10) 109.9348 ! - ! A17 A(9,5,10) 108.0592 ! - ! D1 D(3,2,4,5) -136.9075 ! - ! D2 D(3,2,4,6) 95.3881 ! - ! D3 D(3,2,4,7) -19.3073 ! - ! D4 D(1,4,5,8) 84.9185 ! - ! D5 D(1,4,5,9) -156.6113 ! - ! D6 D(1,4,5,10) -38.701 ! - ! D7 D(2,4,5,8) 47.7111 ! - ! D8 D(2,4,5,9) 166.1813 ! - ! D9 D(2,4,5,10) -75.9084 ! - ! D10 D(6,4,5,8) 172.0397 ! - ! D11 D(6,4,5,9) -69.4901 ! - ! D12 D(6,4,5,10) 48.4202 ! - ! D13 D(7,4,5,8) -46.0992 ! - ! D14 D(7,4,5,9) 72.371 ! - ! D15 D(7,4,5,10) -169.7188 ! - -------------------------------------------------------------------------------- - NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 16 14 16 12 12 1 1 1 1 1 - AtmWgt= 15.9949146 14.0030740 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 2 0 0 0 1 1 1 1 1 - AtZEff= 5.6000000 4.5500000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - NQMom= 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.4037610 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 8.0000000 7.0000000 8.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Mon Sep 20 08:38:38 2021, MaxMem= 1879048192 cpu: 2.4 elap: 0.3 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.138824 -0.206731 -1.236595 - 2 7 0 1.459282 -0.494028 -0.018676 - 3 8 0 2.514594 -1.027297 0.180721 - 4 6 0 -0.059006 0.895068 0.091250 - 5 6 0 -1.282501 0.069171 0.208167 - 6 1 0 -0.016068 1.611094 -0.718725 - 7 1 0 0.400399 1.240785 1.008496 - 8 1 0 -1.178653 -0.711982 0.960270 - 9 1 0 -2.096853 0.741247 0.520596 - 10 1 0 -1.556828 -0.371249 -0.749076 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 N 1.291727 0.000000 - 3 O 2.138891 1.199090 0.000000 - 4 C 2.100460 2.060794 3.213551 0.000000 - 5 C 2.833067 2.808207 3.952331 1.480783 0.000000 - 6 H 2.215052 2.664257 3.764885 1.081940 2.200115 - 7 H 2.771463 2.277256 3.209241 1.082550 2.201218 - 8 H 3.232986 2.822153 3.787769 2.142760 1.089332 - 9 H 3.802103 3.803002 4.950627 2.088258 1.101122 - 10 H 2.744318 3.105717 4.227457 2.133818 1.088824 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.814901 0.000000 - 8 H 3.093107 2.511779 0.000000 - 9 H 2.573367 2.593040 1.774339 0.000000 - 10 H 2.510885 3.085199 1.783531 1.772383 0.000000 - Stoichiometry C2H5NO2 - Framework group C1[X(C2H5NO2)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.78D-15 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 0.554931 1.017446 -0.271252 - 2 7 0 0.851214 -0.209550 0.003075 - 3 8 0 2.005556 -0.533501 -0.016094 - 4 6 0 -1.061470 0.098363 0.705714 - 5 6 0 -1.922523 -0.349484 -0.412650 - 6 1 0 -1.203953 1.106320 1.072206 - 7 1 0 -0.832237 -0.622675 1.479969 - 8 1 0 -1.615389 -1.319099 -0.802727 - 9 1 0 -2.944318 -0.447172 -0.014076 - 10 1 0 -1.942533 0.384645 -1.216511 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.1222029 3.0023071 2.7960132 - Leave Link 202 at Mon Sep 20 08:38:38 2021, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) - Standard basis: 6-31+(d') (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 105 symmetry adapted cartesian basis functions of A symmetry. - There are 105 symmetry adapted basis functions of A symmetry. - 105 basis functions, 180 primitive gaussians, 105 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 174.0775312356 Hartrees. - IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 1 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Mon Sep 20 08:38:38 2021, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 105 RedAO= T EigKep= 1.59D-04 NBF= 105 - NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 - Leave Link 302 at Mon Sep 20 08:38:38 2021, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Sep 20 08:38:38 2021, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Mon Sep 20 08:38:38 2021, MaxMem= 1879048192 cpu: 0.8 elap: 0.1 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) - Keep R1 ints in memory in canonical form, NReq=17190643. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 5565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 1879048192 LenX= 1863536641 LenY= 1863525175 - Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -282.530972253603 - DIIS: error= 1.28D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -282.530972253603 IErMin= 1 ErrMin= 1.28D-02 - ErrMax= 1.28D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-02 BMatP= 5.06D-02 - IDIUse=3 WtCom= 8.72D-01 WtEn= 1.28D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.436 Goal= None Shift= 0.000 - GapD= 0.436 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. - RMSDP=7.51D-03 MaxDP=1.17D-01 OVMax= 7.15D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -282.579267851827 Delta-E= -0.048295598224 Rises=F Damp=F - DIIS: error= 5.33D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -282.579267851827 IErMin= 2 ErrMin= 5.33D-03 - ErrMax= 5.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-03 BMatP= 5.06D-02 - IDIUse=3 WtCom= 9.47D-01 WtEn= 5.33D-02 - Coeff-Com: 0.258D-01 0.974D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.245D-01 0.976D+00 - Gap= 0.414 Goal= None Shift= 0.000 - RMSDP=2.22D-03 MaxDP=5.22D-02 DE=-4.83D-02 OVMax= 3.09D-02 - - Cycle 3 Pass 1 IDiag 1: - E= -282.585738199547 Delta-E= -0.006470347719 Rises=F Damp=F - DIIS: error= 2.95D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -282.585738199547 IErMin= 3 ErrMin= 2.95D-03 - ErrMax= 2.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-03 BMatP= 5.33D-03 - IDIUse=3 WtCom= 9.71D-01 WtEn= 2.95D-02 - Coeff-Com: -0.571D-01 0.322D+00 0.735D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.554D-01 0.313D+00 0.743D+00 - Gap= 0.417 Goal= None Shift= 0.000 - RMSDP=6.73D-04 MaxDP=1.65D-02 DE=-6.47D-03 OVMax= 1.71D-02 - - Cycle 4 Pass 1 IDiag 1: - E= -282.587915795481 Delta-E= -0.002177595934 Rises=F Damp=F - DIIS: error= 1.55D-03 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -282.587915795481 IErMin= 4 ErrMin= 1.55D-03 - ErrMax= 1.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-04 BMatP= 1.60D-03 - IDIUse=3 WtCom= 9.85D-01 WtEn= 1.55D-02 - Coeff-Com: -0.786D-02-0.964D-01 0.123D+00 0.981D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.774D-02-0.949D-01 0.121D+00 0.981D+00 - Gap= 0.414 Goal= None Shift= 0.000 - RMSDP=4.61D-04 MaxDP=1.21D-02 DE=-2.18D-03 OVMax= 1.27D-02 - - Cycle 5 Pass 1 IDiag 1: - E= -282.588499129745 Delta-E= -0.000583334264 Rises=F Damp=F - DIIS: error= 4.51D-04 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -282.588499129745 IErMin= 5 ErrMin= 4.51D-04 - ErrMax= 4.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-05 BMatP= 2.42D-04 - IDIUse=3 WtCom= 9.95D-01 WtEn= 4.51D-03 - Coeff-Com: 0.121D-01-0.810D-01-0.143D+00 0.228D-01 0.119D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.121D-01-0.806D-01-0.143D+00 0.227D-01 0.119D+01 - Gap= 0.413 Goal= None Shift= 0.000 - RMSDP=2.57D-04 MaxDP=4.95D-03 DE=-5.83D-04 OVMax= 9.19D-03 - - Cycle 6 Pass 1 IDiag 1: - E= -282.588664032445 Delta-E= -0.000164902700 Rises=F Damp=F - DIIS: error= 2.41D-04 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -282.588664032445 IErMin= 6 ErrMin= 2.41D-04 - ErrMax= 2.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-06 BMatP= 3.56D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.41D-03 - Coeff-Com: -0.312D-02 0.390D-01 0.313D-01-0.809D-01-0.395D+00 0.141D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.311D-02 0.389D-01 0.312D-01-0.807D-01-0.394D+00 0.141D+01 - Gap= 0.413 Goal= None Shift= 0.000 - RMSDP=9.79D-05 MaxDP=1.12D-03 DE=-1.65D-04 OVMax= 3.84D-03 - - Cycle 7 Pass 1 IDiag 1: - E= -282.588691315877 Delta-E= -0.000027283432 Rises=F Damp=F - DIIS: error= 1.09D-04 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -282.588691315877 IErMin= 7 ErrMin= 1.09D-04 - ErrMax= 1.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-06 BMatP= 4.37D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03 - Coeff-Com: -0.168D-02 0.880D-02 0.154D-01 0.144D-01-0.172D+00-0.191D+00 - Coeff-Com: 0.133D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 - Coeff-En: 0.100D+01 - Coeff: -0.168D-02 0.879D-02 0.154D-01 0.144D-01-0.172D+00-0.191D+00 - Coeff: 0.133D+01 - Gap= 0.413 Goal= None Shift= 0.000 - RMSDP=5.01D-05 MaxDP=6.66D-04 DE=-2.73D-05 OVMax= 2.21D-03 - - Cycle 8 Pass 1 IDiag 1: - E= -282.588699349473 Delta-E= -0.000008033596 Rises=F Damp=F - DIIS: error= 6.24D-05 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -282.588699349473 IErMin= 8 ErrMin= 6.24D-05 - ErrMax= 6.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-07 BMatP= 1.24D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.700D-03-0.102D-01-0.832D-02 0.359D-01 0.884D-01-0.425D+00 - Coeff-Com: 0.172D+00 0.115D+01 - Coeff: 0.700D-03-0.102D-01-0.832D-02 0.359D-01 0.884D-01-0.425D+00 - Coeff: 0.172D+00 0.115D+01 - Gap= 0.413 Goal= None Shift= 0.000 - RMSDP=2.47D-05 MaxDP=4.27D-04 DE=-8.03D-06 OVMax= 1.07D-03 - - Cycle 9 Pass 1 IDiag 1: - E= -282.588701287209 Delta-E= -0.000001937736 Rises=F Damp=F - DIIS: error= 2.31D-05 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -282.588701287209 IErMin= 9 ErrMin= 2.31D-05 - ErrMax= 2.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.00D-08 BMatP= 3.37D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.523D-03-0.437D-02-0.627D-02 0.872D-02 0.565D-01-0.660D-01 - Coeff-Com: -0.266D+00 0.298D+00 0.980D+00 - Coeff: 0.523D-03-0.437D-02-0.627D-02 0.872D-02 0.565D-01-0.660D-01 - Coeff: -0.266D+00 0.298D+00 0.980D+00 - Gap= 0.413 Goal= None Shift= 0.000 - RMSDP=1.24D-05 MaxDP=2.20D-04 DE=-1.94D-06 OVMax= 4.88D-04 - - Cycle 10 Pass 1 IDiag 1: - E= -282.588701661206 Delta-E= -0.000000373997 Rises=F Damp=F - DIIS: error= 1.56D-05 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -282.588701661206 IErMin=10 ErrMin= 1.56D-05 - ErrMax= 1.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-08 BMatP= 9.00D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.450D-04 0.138D-02-0.168D-03-0.561D-02-0.718D-02 0.881D-01 - Coeff-Com: -0.115D+00-0.200D+00 0.314D+00 0.926D+00 - Coeff: -0.450D-04 0.138D-02-0.168D-03-0.561D-02-0.718D-02 0.881D-01 - Coeff: -0.115D+00-0.200D+00 0.314D+00 0.926D+00 - Gap= 0.413 Goal= None Shift= 0.000 - RMSDP=5.05D-06 MaxDP=8.34D-05 DE=-3.74D-07 OVMax= 1.65D-04 - - Cycle 11 Pass 1 IDiag 1: - E= -282.588701730467 Delta-E= -0.000000069261 Rises=F Damp=F - DIIS: error= 4.96D-06 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -282.588701730467 IErMin=11 ErrMin= 4.96D-06 - ErrMax= 4.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-09 BMatP= 1.97D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.724D-04 0.535D-03 0.883D-03-0.335D-03-0.842D-02-0.213D-02 - Coeff-Com: 0.609D-01-0.194D-01-0.221D+00-0.244D+00 0.143D+01 - Coeff: -0.724D-04 0.535D-03 0.883D-03-0.335D-03-0.842D-02-0.213D-02 - Coeff: 0.609D-01-0.194D-01-0.221D+00-0.244D+00 0.143D+01 - Gap= 0.413 Goal= None Shift= 0.000 - RMSDP=3.00D-06 MaxDP=5.39D-05 DE=-6.93D-08 OVMax= 1.24D-04 - - Cycle 12 Pass 1 IDiag 1: - E= -282.588701747700 Delta-E= -0.000000017232 Rises=F Damp=F - DIIS: error= 2.63D-06 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -282.588701747700 IErMin=12 ErrMin= 2.63D-06 - ErrMax= 2.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-10 BMatP= 2.49D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.383D-04-0.423D-03-0.467D-03 0.786D-03 0.526D-02-0.100D-01 - Coeff-Com: -0.145D-01 0.277D-01 0.910D-01-0.193D-01-0.711D+00 0.163D+01 - Coeff: 0.383D-04-0.423D-03-0.467D-03 0.786D-03 0.526D-02-0.100D-01 - Coeff: -0.145D-01 0.277D-01 0.910D-01-0.193D-01-0.711D+00 0.163D+01 - Gap= 0.413 Goal= None Shift= 0.000 - RMSDP=1.15D-06 MaxDP=1.43D-05 DE=-1.72D-08 OVMax= 5.82D-05 - - Cycle 13 Pass 1 IDiag 1: - E= -282.588701751317 Delta-E= -0.000000003618 Rises=F Damp=F - DIIS: error= 1.32D-06 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -282.588701751317 IErMin=13 ErrMin= 1.32D-06 - ErrMax= 1.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-10 BMatP= 4.73D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.696D-05 0.140D-03 0.693D-04-0.385D-03-0.124D-02 0.653D-02 - Coeff-Com: -0.362D-02-0.214D-01 0.130D-01 0.615D-01 0.957D-01-0.969D+00 - Coeff-Com: 0.182D+01 - Coeff: -0.696D-05 0.140D-03 0.693D-04-0.385D-03-0.124D-02 0.653D-02 - Coeff: -0.362D-02-0.214D-01 0.130D-01 0.615D-01 0.957D-01-0.969D+00 - Coeff: 0.182D+01 - Gap= 0.413 Goal= None Shift= 0.000 - RMSDP=6.79D-07 MaxDP=7.98D-06 DE=-3.62D-09 OVMax= 3.70D-05 - - Cycle 14 Pass 1 IDiag 1: - E= -282.588701752395 Delta-E= -0.000000001078 Rises=F Damp=F - DIIS: error= 5.05D-07 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -282.588701752395 IErMin=14 ErrMin= 5.05D-07 - ErrMax= 5.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-11 BMatP= 1.25D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.616D-05 0.480D-04 0.912D-04-0.337D-04-0.952D-03 0.275D-03 - Coeff-Com: 0.501D-02 0.544D-03-0.259D-01-0.274D-01 0.157D+00-0.723D-01 - Coeff-Com: -0.636D+00 0.160D+01 - Coeff: -0.616D-05 0.480D-04 0.912D-04-0.337D-04-0.952D-03 0.275D-03 - Coeff: 0.501D-02 0.544D-03-0.259D-01-0.274D-01 0.157D+00-0.723D-01 - Coeff: -0.636D+00 0.160D+01 - Gap= 0.413 Goal= None Shift= 0.000 - RMSDP=3.01D-07 MaxDP=3.82D-06 DE=-1.08D-09 OVMax= 1.82D-05 - - Cycle 15 Pass 1 IDiag 1: - E= -282.588701752576 Delta-E= -0.000000000181 Rises=F Damp=F - DIIS: error= 1.50D-07 at cycle 15 NSaved= 15. - NSaved=15 IEnMin=15 EnMin= -282.588701752576 IErMin=15 ErrMin= 1.50D-07 - ErrMax= 1.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-12 BMatP= 2.00D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.312D-05-0.328D-04-0.388D-04 0.620D-04 0.459D-03-0.730D-03 - Coeff-Com: -0.156D-02 0.235D-02 0.701D-02 0.504D-02-0.626D-01 0.108D+00 - Coeff-Com: 0.979D-01-0.672D+00 0.152D+01 - Coeff: 0.312D-05-0.328D-04-0.388D-04 0.620D-04 0.459D-03-0.730D-03 - Coeff: -0.156D-02 0.235D-02 0.701D-02 0.504D-02-0.626D-01 0.108D+00 - Coeff: 0.979D-01-0.672D+00 0.152D+01 - Gap= 0.413 Goal= None Shift= 0.000 - RMSDP=7.39D-08 MaxDP=9.64D-07 DE=-1.81D-10 OVMax= 4.07D-06 - - Cycle 16 Pass 1 IDiag 1: - E= -282.588701752593 Delta-E= -0.000000000017 Rises=F Damp=F - DIIS: error= 8.26D-08 at cycle 16 NSaved= 16. - NSaved=16 IEnMin=16 EnMin= -282.588701752593 IErMin=16 ErrMin= 8.26D-08 - ErrMax= 8.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-13 BMatP= 2.30D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.768D-06 0.114D-04 0.673D-05-0.312D-04-0.954D-04 0.387D-03 - Coeff-Com: 0.107D-04-0.153D-02 0.650D-04 0.375D-02 0.891D-02-0.662D-01 - Coeff-Com: 0.939D-01 0.511D-01-0.920D+00 0.183D+01 - Coeff: -0.768D-06 0.114D-04 0.673D-05-0.312D-04-0.954D-04 0.387D-03 - Coeff: 0.107D-04-0.153D-02 0.650D-04 0.375D-02 0.891D-02-0.662D-01 - Coeff: 0.939D-01 0.511D-01-0.920D+00 0.183D+01 - Gap= 0.413 Goal= None Shift= 0.000 - RMSDP=4.46D-08 MaxDP=6.91D-07 DE=-1.71D-11 OVMax= 2.39D-06 - - Cycle 17 Pass 1 IDiag 1: - E= -282.588701752597 Delta-E= -0.000000000004 Rises=F Damp=F - DIIS: error= 2.34D-08 at cycle 17 NSaved= 17. - NSaved=17 IEnMin=17 EnMin= -282.588701752597 IErMin=17 ErrMin= 2.34D-08 - ErrMax= 2.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-14 BMatP= 5.55D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.340D-06 0.251D-05 0.569D-05-0.352D-05-0.558D-04 0.125D-04 - Coeff-Com: 0.304D-03 0.422D-04-0.145D-02-0.223D-02 0.102D-01-0.303D-02 - Coeff-Com: -0.412D-01 0.104D+00 0.135D-01-0.553D+00 0.147D+01 - Coeff: -0.340D-06 0.251D-05 0.569D-05-0.352D-05-0.558D-04 0.125D-04 - Coeff: 0.304D-03 0.422D-04-0.145D-02-0.223D-02 0.102D-01-0.303D-02 - Coeff: -0.412D-01 0.104D+00 0.135D-01-0.553D+00 0.147D+01 - Gap= 0.413 Goal= None Shift= 0.000 - RMSDP=1.43D-08 MaxDP=2.13D-07 DE=-3.98D-12 OVMax= 6.05D-07 - - Cycle 18 Pass 1 IDiag 1: - E= -282.588701752599 Delta-E= -0.000000000002 Rises=F Damp=F - DIIS: error= 4.16D-09 at cycle 18 NSaved= 18. - NSaved=18 IEnMin=18 EnMin= -282.588701752599 IErMin=18 ErrMin= 4.16D-09 - ErrMax= 4.16D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-15 BMatP= 5.45D-14 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-4.18D-15 - Inversion failed. Reducing to 17 matrices. - Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-4.65D-15 - Inversion failed. Reducing to 16 matrices. - Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.65D-15 - Inversion failed. Reducing to 15 matrices. - Coeff-Com: 0.377D-06 0.178D-05-0.353D-05-0.142D-04 0.924D-05 0.103D-03 - Coeff-Com: 0.665D-04-0.103D-02 0.251D-02 0.102D-03-0.132D-01 0.365D-01 - Coeff-Com: 0.586D-02-0.304D+00 0.127D+01 - Coeff: 0.377D-06 0.178D-05-0.353D-05-0.142D-04 0.924D-05 0.103D-03 - Coeff: 0.665D-04-0.103D-02 0.251D-02 0.102D-03-0.132D-01 0.365D-01 - Coeff: 0.586D-02-0.304D+00 0.127D+01 - Gap= 0.413 Goal= None Shift= 0.000 - RMSDP=2.96D-09 MaxDP=3.96D-08 DE=-2.05D-12 OVMax= 1.11D-07 - - SCF Done: E(RHF) = -282.588701753 A.U. after 18 cycles - NFock= 18 Conv=0.30D-08 -V/T= 2.0023 - KE= 2.819330181682D+02 PE=-1.013032974660D+03 EE= 2.744337235036D+02 - Leave Link 502 at Mon Sep 20 08:38:39 2021, MaxMem= 1879048192 cpu: 2.5 elap: 0.6 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Mon Sep 20 08:38:39 2021, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l801.exe) - Windowed orbitals will be sorted by symmetry type. - ExpMin= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 - ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - Largest valence mixing into a core orbital is 1.95D-04 - Largest core mixing into a valence orbital is 3.87D-05 - Range of M.O.s used for correlation: 6 105 - NBasis= 105 NAE= 20 NBE= 20 NFC= 5 NFV= 0 - NROrb= 100 NOA= 15 NOB= 15 NVA= 85 NVB= 85 - - **** Warning!!: The largest alpha MO coefficient is 0.30265760D+02 - - Leave Link 801 at Mon Sep 20 08:38:39 2021, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l804.exe) - Closed-shell transformation, MDV= 1879048192 ITran=4 ISComp=1. - Unit 1 TFree= 12929 TCopy= 384027. - Semi-Direct transformation. - ModeAB= 2 MOrb= 15 LenV= 1878551379 - LASXX= 6691665 LTotXX= 6691665 LenRXX= 6691665 - LTotAB= 6891750 MaxLAS= 8347500 LenRXY= 8347500 - NonZer= 13383330 LenScr= 20846592 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 35885757 - MaxDsk= -1 SrtSym= F ITran= 4 - DoSDTr: NPSUse= 8 - JobTyp=0 Pass 1: I= 1 to 15. - (rs|ai) integrals will be sorted in core. - Complete sort for first half transformation. - First half transformation complete. - Begin second half transformation for I= 10. - Begin second half transformation for I= 10. - Complete sort for second half transformation. - Second half transformation complete. - SymMOI: orbitals are not symmetric. - Spin components of T(2) and E(2): - alpha-alpha T2 = 0.3620033575D-01 E2= -0.1099733148D+00 - alpha-beta T2 = 0.1989982160D+00 E2= -0.6131912835D+00 - beta-beta T2 = 0.3620033575D-01 E2= -0.1099733148D+00 - ANorm= 0.1127563252D+01 - E2 = -0.8331379131D+00 EUMP2 = -0.28342183966566D+03 - Leave Link 804 at Mon Sep 20 08:38:42 2021, MaxMem= 1879048192 cpu: 11.6 elap: 1.9 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l913.exe) - CIDS: MDV= 1879048192. - Frozen-core window: NFC= 5 NFV= 0. - IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 - Using DD3R+UMP44R for 1st iteration. - Using DD4RQ for 2nd and later iterations. - Keep R2 and R3 ints in memory in canonical form, NReq=32683163. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 5565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - CIDS: In Core Option IDoMem= 1. - CCSD(T) - ======= - Iterations= 50 Convergence= 0.100D-06 - Produce multiple copies of IABC intergrals - Iteration Nr. 1 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 240 - NAB= 120 NAA= 0 NBB= 0. - MP4(R+Q)= 0.17666706D-01 - Maximum subspace dimension= 5 - A-vector RMS= 6.8301338D-03 Max= 5.3536610D-02 conv= 1.00D-05. - RLE energy= -0.8110838641 - E3= 0.37040188D-02 EUMP3= -0.28341813565D+03 - E4(DQ)= -0.97348721D-02 UMP4(DQ)= -0.28342787052D+03 - E4(SDQ)= -0.32392353D-01 UMP4(SDQ)= -0.28345052800D+03 - VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: - DE(Corr)= -0.81048612 E(Corr)= -283.39918787 - NORM(A)= 0.11307034D+01 - Iteration Nr. 2 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 240 - NAB= 120 NAA= 0 NBB= 0. - A-vector RMS= 1.3642751D-03 Max= 1.1486911D-02 conv= 1.00D-05. - RLE energy= -0.8516050026 - DE(Corr)= -0.85422354 E(CORR)= -283.44292530 Delta=-4.37D-02 - NORM(A)= 0.11470420D+01 - Iteration Nr. 3 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 240 - NAB= 120 NAA= 0 NBB= 0. - A-vector RMS= 2.2046810D-03 Max= 2.4434286D-02 conv= 1.00D-05. - RLE energy= -0.8562599267 - DE(Corr)= -0.84957769 E(CORR)= -283.43827945 Delta= 4.65D-03 - NORM(A)= 0.11585588D+01 - Iteration Nr. 4 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 240 - NAB= 120 NAA= 0 NBB= 0. - A-vector RMS= 3.7591738D-04 Max= 4.8764532D-03 conv= 1.00D-05. - RLE energy= -0.8570365211 - DE(Corr)= -0.85597109 E(CORR)= -283.44467285 Delta=-6.39D-03 - NORM(A)= 0.11643533D+01 - Iteration Nr. 5 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 240 - NAB= 120 NAA= 0 NBB= 0. - A-vector RMS= 5.4179236D-04 Max= 6.2003723D-03 conv= 1.00D-05. - RLE energy= -0.8575739088 - DE(Corr)= -0.85725212 E(CORR)= -283.44595388 Delta=-1.28D-03 - NORM(A)= 0.11683789D+01 - Iteration Nr. 6 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 240 - NAB= 120 NAA= 0 NBB= 0. - A-vector RMS= 1.4507228D-04 Max= 1.4905358D-03 conv= 1.00D-05. - RLE energy= -0.8578770269 - DE(Corr)= -0.85756892 E(CORR)= -283.44627067 Delta=-3.17D-04 - NORM(A)= 0.11702430D+01 - Iteration Nr. 7 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 240 - NAB= 120 NAA= 0 NBB= 0. - A-vector RMS= 1.3534057D-04 Max= 1.7321050D-03 conv= 1.00D-05. - RLE energy= -0.8575010711 - DE(Corr)= -0.85766052 E(CORR)= -283.44636228 Delta=-9.16D-05 - NORM(A)= 0.11705340D+01 - Iteration Nr. 8 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 240 - NAB= 120 NAA= 0 NBB= 0. - A-vector RMS= 5.3130511D-05 Max= 3.4487825D-04 conv= 1.00D-05. - RLE energy= -0.8577079966 - DE(Corr)= -0.85773127 E(CORR)= -283.44643302 Delta=-7.07D-05 - NORM(A)= 0.11707138D+01 - Iteration Nr. 9 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 240 - NAB= 120 NAA= 0 NBB= 0. - A-vector RMS= 4.4278097D-05 Max= 5.9474413D-04 conv= 1.00D-05. - RLE energy= -0.8576223266 - DE(Corr)= -0.85763371 E(CORR)= -283.44633546 Delta= 9.76D-05 - NORM(A)= 0.11708250D+01 - Iteration Nr. 10 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 240 - NAB= 120 NAA= 0 NBB= 0. - A-vector RMS= 2.5195812D-05 Max= 2.5505378D-04 conv= 1.00D-05. - RLE energy= -0.8577010287 - DE(Corr)= -0.85771346 E(CORR)= -283.44641522 Delta=-7.98D-05 - NORM(A)= 0.11707912D+01 - Iteration Nr. 11 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 240 - NAB= 120 NAA= 0 NBB= 0. - A-vector RMS= 1.7840858D-05 Max= 2.0615373D-04 conv= 1.00D-05. - RLE energy= -0.8576935000 - DE(Corr)= -0.85767060 E(CORR)= -283.44637235 Delta= 4.29D-05 - NORM(A)= 0.11708279D+01 - Iteration Nr. 12 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 240 - NAB= 120 NAA= 0 NBB= 0. - A-vector RMS= 1.2232586D-05 Max= 1.2679885D-04 conv= 1.00D-05. - RLE energy= -0.8576902719 - DE(Corr)= -0.85769514 E(CORR)= -283.44639689 Delta=-2.45D-05 - NORM(A)= 0.11708314D+01 - Iteration Nr. 13 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 240 - NAB= 120 NAA= 0 NBB= 0. - A-vector RMS= 7.2515543D-06 Max= 8.4664466D-05 conv= 1.00D-05. - RLE energy= -0.8577008958 - DE(Corr)= -0.85770036 E(CORR)= -283.44640211 Delta=-5.22D-06 - NORM(A)= 0.11708403D+01 - Iteration Nr. 14 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 240 - NAB= 120 NAA= 0 NBB= 0. - A-vector RMS= 4.7089096D-06 Max= 3.0617362D-05 conv= 1.00D-05. - RLE energy= -0.8577040864 - DE(Corr)= -0.85769824 E(CORR)= -283.44639999 Delta= 2.12D-06 - NORM(A)= 0.11708508D+01 - Iteration Nr. 15 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 240 - NAB= 120 NAA= 0 NBB= 0. - A-vector RMS= 3.6652999D-06 Max= 4.2623308D-05 conv= 1.00D-05. - RLE energy= -0.8576975122 - DE(Corr)= -0.85769871 E(CORR)= -283.44640046 Delta=-4.65D-07 - NORM(A)= 0.11708574D+01 - Iteration Nr. 16 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 240 - NAB= 120 NAA= 0 NBB= 0. - A-vector RMS= 1.8308502D-06 Max= 1.4974648D-05 conv= 1.00D-05. - RLE energy= -0.8577036322 - DE(Corr)= -0.85770319 E(CORR)= -283.44640494 Delta=-4.48D-06 - NORM(A)= 0.11708603D+01 - Iteration Nr. 17 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 240 - NAB= 120 NAA= 0 NBB= 0. - A-vector RMS= 1.4707957D-06 Max= 1.2067292D-05 conv= 1.00D-05. - RLE energy= -0.8577013703 - DE(Corr)= -0.85770014 E(CORR)= -283.44640190 Delta= 3.05D-06 - NORM(A)= 0.11708649D+01 - Iteration Nr. 18 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 240 - NAB= 120 NAA= 0 NBB= 0. - A-vector RMS= 6.7094150D-07 Max= 7.0652431D-06 conv= 1.00D-05. - RLE energy= -0.8577016957 - DE(Corr)= -0.85770241 E(CORR)= -283.44640416 Delta=-2.27D-06 - NORM(A)= 0.11708659D+01 - Iteration Nr. 19 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 240 - NAB= 120 NAA= 0 NBB= 0. - A-vector RMS= 4.7098505D-07 Max= 4.6456290D-06 conv= 1.00D-05. - RLE energy= -0.8577023524 - DE(Corr)= -0.85770220 E(CORR)= -283.44640395 Delta= 2.09D-07 - NORM(A)= 0.11708670D+01 - Iteration Nr. 20 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 240 - NAB= 120 NAA= 0 NBB= 0. - A-vector RMS= 2.8297003D-07 Max= 2.5173895D-06 conv= 1.00D-05. - RLE energy= -0.8577022757 - DE(Corr)= -0.85770207 E(CORR)= -283.44640382 Delta= 1.31D-07 - NORM(A)= 0.11708673D+01 - Iteration Nr. 21 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 240 - NAB= 120 NAA= 0 NBB= 0. - A-vector RMS= 1.6962393D-07 Max= 1.3345902D-06 conv= 1.00D-05. - RLE energy= -0.8577020903 - DE(Corr)= -0.85770219 E(CORR)= -283.44640394 Delta=-1.22D-07 - NORM(A)= 0.11708673D+01 - Iteration Nr. 22 - ********************** - DD1Dir will call FoFMem 1 times, MxPair= 240 - NAB= 120 NAA= 0 NBB= 0. - A-vector RMS= 1.3744693D-07 Max= 1.6932847D-06 conv= 1.00D-05. - RLE energy= -0.8577022924 - DE(Corr)= -0.85770226 E(CORR)= -283.44640401 Delta=-7.04D-08 - NORM(A)= 0.11708672D+01 - CI/CC converged in 22 iterations to DelEn=-7.04D-08 Conv= 1.00D-07 ErrA1= 1.37D-07 Conv= 1.00D-05 - Wavefunction amplitudes converged. E(Corr)= -283.44640401 - Largest amplitude= 9.66D-02 - T4(AAA)= -0.12339750D-02 - T4(AAB)= -0.21560801D-01 - T5(AAA)= 0.21468106D-03 - T5(AAB)= 0.32452692D-02 - Time for triples= 115.98 seconds. - T4(CCSD)= -0.45589553D-01 - T5(CCSD)= 0.69199005D-02 - CCSD(T)= -0.28348507367D+03 - Discarding MO integrals. - Leave Link 913 at Mon Sep 20 08:39:41 2021, MaxMem= 1879048192 cpu: 455.0 elap: 57.4 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF Density. - - ********************************************************************** - - Orbital symmetries: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) - The electronic state is 1-A. - Alpha occ. eigenvalues -- -20.58131 -20.56256 -15.74390 -11.40597 -11.28549 - Alpha occ. eigenvalues -- -1.54141 -1.33567 -1.10909 -0.91382 -0.85729 - Alpha occ. eigenvalues -- -0.71290 -0.69645 -0.66713 -0.64753 -0.61720 - Alpha occ. eigenvalues -- -0.61074 -0.57812 -0.44665 -0.42041 -0.38259 - Alpha virt. eigenvalues -- 0.03074 0.06747 0.07649 0.08639 0.10325 - Alpha virt. eigenvalues -- 0.12429 0.12659 0.13805 0.14674 0.17586 - Alpha virt. eigenvalues -- 0.18672 0.19860 0.25581 0.27361 0.30294 - Alpha virt. eigenvalues -- 0.32001 0.33180 0.34875 0.35724 0.36448 - Alpha virt. eigenvalues -- 0.37408 0.38753 0.40183 0.41770 0.42803 - Alpha virt. eigenvalues -- 0.45888 0.52119 0.53836 0.57999 0.66854 - Alpha virt. eigenvalues -- 0.75081 0.81382 0.84277 0.86903 0.92888 - Alpha virt. eigenvalues -- 1.00851 1.06625 1.08679 1.14903 1.16955 - Alpha virt. eigenvalues -- 1.17833 1.18458 1.25622 1.30385 1.32339 - Alpha virt. eigenvalues -- 1.36170 1.41125 1.47324 1.50952 1.51373 - Alpha virt. eigenvalues -- 1.52992 1.56018 1.65596 1.70224 1.76887 - Alpha virt. eigenvalues -- 1.81132 1.89143 2.00464 2.08874 2.09588 - Alpha virt. eigenvalues -- 2.14688 2.20207 2.23963 2.31000 2.32721 - Alpha virt. eigenvalues -- 2.37441 2.42587 2.46750 2.71434 2.92231 - Alpha virt. eigenvalues -- 3.20105 3.23132 3.25350 3.31962 3.47771 - Alpha virt. eigenvalues -- 3.58686 3.60680 3.77181 3.80346 3.92710 - Alpha virt. eigenvalues -- 4.16905 4.31187 5.00178 6.79718 6.88551 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 O 8.675168 -0.408302 -0.082466 0.155906 -0.027176 -0.083776 - 2 N -0.408302 7.694034 0.133113 -0.116854 -0.069167 0.057957 - 3 O -0.082466 0.133113 8.078319 -0.002339 0.006857 -0.000803 - 4 C 0.155906 -0.116854 -0.002339 5.392832 0.078785 0.364203 - 5 C -0.027176 -0.069167 0.006857 0.078785 5.505721 -0.023446 - 6 H -0.083776 0.057957 -0.000803 0.364203 -0.023446 0.403560 - 7 H 0.030825 -0.100619 0.004411 0.386390 -0.004364 -0.026343 - 8 H -0.004252 0.002771 -0.000447 -0.037419 0.401051 0.002055 - 9 H 0.001762 0.007235 0.000006 -0.018152 0.354426 -0.001414 - 10 H 0.002772 -0.012539 0.000244 -0.035963 0.405286 -0.002122 - 7 8 9 10 - 1 O 0.030825 -0.004252 0.001762 0.002772 - 2 N -0.100619 0.002771 0.007235 -0.012539 - 3 O 0.004411 -0.000447 0.000006 0.000244 - 4 C 0.386390 -0.037419 -0.018152 -0.035963 - 5 C -0.004364 0.401051 0.354426 0.405286 - 6 H -0.026343 0.002055 -0.001414 -0.002122 - 7 H 0.420648 -0.002200 -0.000069 0.001973 - 8 H -0.002200 0.414231 -0.020417 -0.016178 - 9 H -0.000069 -0.020417 0.454161 -0.018238 - 10 H 0.001973 -0.016178 -0.018238 0.395402 - Mulliken charges: - 1 - 1 O -0.260461 - 2 N -0.187629 - 3 O -0.136895 - 4 C -0.167388 - 5 C -0.627971 - 6 H 0.310129 - 7 H 0.289348 - 8 H 0.260804 - 9 H 0.240700 - 10 H 0.279363 - Sum of Mulliken charges = -0.00000 - Mulliken charges with hydrogens summed into heavy atoms: - 1 - 1 O -0.260461 - 2 N -0.187629 - 3 O -0.136895 - 4 C 0.432090 - 5 C 0.152896 - Electronic spatial extent (au): = 465.2761 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -7.1842 Y= -1.2252 Z= 2.1350 Tot= 7.5942 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -31.5655 YY= -32.6654 ZZ= -27.1481 - XY= 0.2601 XZ= -0.8475 YZ= 1.3488 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= -1.1059 YY= -2.2057 ZZ= 3.3116 - XY= 0.2601 XZ= -0.8475 YZ= 1.3488 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= -20.7557 YYY= -1.5543 ZZZ= 2.5876 XYY= -4.0499 - XXY= 2.6093 XXZ= 1.4904 XZZ= -1.1453 YZZ= -0.4142 - YYZ= 1.5790 XYZ= 0.3115 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -420.5317 YYYY= -95.2896 ZZZZ= -66.7647 XXXY= 6.3777 - XXXZ= -2.5240 YYYX= -4.1833 YYYZ= 2.9349 ZZZX= -2.0778 - ZZZY= -1.5148 XXYY= -88.6654 XXZZ= -77.0035 YYZZ= -25.1823 - XXYZ= 1.1894 YYXZ= -0.3813 ZZXY= -1.9565 - N-N= 1.740775312356D+02 E-N=-1.013032974671D+03 KE= 2.819330181682D+02 - Leave Link 601 at Mon Sep 20 08:39:41 2021, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l9999.exe) - - Test job not archived. - 1\1\GINC-D-9-10-2\SP\RCCSD(T)-FC\6-31+(d')\C2H5N1O2\ALONGD\20-Sep-2021 - \0\\#P Geom=AllCheck Guess=TCheck SCRF=Check Test CCSD(T)/6-31+G(d')\\ - TS20\\0,1\O,0,1.1388240131,-0.2067312772,-1.2365946222\N,0,1.459282445 - 8,-0.4940284394,-0.0186760428\O,0,2.5145936826,-1.027296993,0.18072087 - 34\C,0,-0.0590058102,0.8950684711,0.0912499449\C,0,-1.2825008528,0.069 - 1705243,0.2081665502\H,0,-0.0160682992,1.6110938181,-0.718724787\H,0,0 - .4003994646,1.2407854835,1.0084961389\H,0,-1.1786533748,-0.7119822966, - 0.9602704257\H,0,-2.0968534958,0.7412466829,0.5205958889\H,0,-1.556827 - 7733,-0.3712489738,-0.7490763701\\Version=ES64L-G16RevB.01\State=1-A\H - F=-282.5887018\MP2=-283.4218397\MP3=-283.4181356\MP4D=-283.4455372\MP4 - DQ=-283.4278705\MP4SDQ=-283.450528\CCSD=-283.446404\CCSD(T)=-283.48507 - 37\RMSD=2.962e-09\PG=C01 [X(C2H5N1O2)]\\@ - - - Boundary, n. In political geography, an imaginary - line between two nations, separating the imaginary - rights of one from the imaginary rights of another. - -- Ambrose Bierce - Leave Link 9999 at Mon Sep 20 08:39:41 2021, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 - Job cpu time: 0 days 0 hours 7 minutes 55.1 seconds. - Elapsed time: 0 days 0 hours 1 minutes 0.8 seconds. - File lengths (MBytes): RWF= 1161 Int= 0 D2E= 0 Chk= 2 Scr= 1 - Normal termination of Gaussian 16 at Mon Sep 20 08:39:41 2021. - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l1.exe) - Link1: Proceeding to internal job step number 4. - ---------------------------------------------------------- - #P Geom=AllCheck Guess=TCheck SCRF=Check Test MP4SDQ/CBSB4 - ---------------------------------------------------------- - 1/5=1,6=100,7=10,8=5,11=1,29=7,38=1,40=1,172=1/1; - 2/12=2,40=1/2; - 3/5=13,11=9,14=-4,25=1,27=12,30=1,70=2,75=-5,116=-2/1,2,3; - 4/5=101/1; - 5/5=2,8=3,13=1,32=2,38=6,87=12/2,8; - 8/6=3,9=120000,10=1,87=12/1,4; - 9/5=4,87=12/13; - 6/7=2,8=2,9=2,10=2,87=12/1; - 99/5=1,9=1/99; - Leave Link 1 at Mon Sep 20 08:39:41 2021, MaxMem= 1879048192 cpu: 0.3 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l101.exe) - Structure from the checkpoint file: "check.chk" - ---- - TS20 - ---- - Charge = 0 Multiplicity = 1 - Redundant internal coordinates found in file. (old form). - O,0,1.1388240131,-0.2067312772,-1.2365946222 - N,0,1.4592824458,-0.4940284394,-0.0186760428 - O,0,2.5145936826,-1.027296993,0.1807208734 - C,0,-0.0590058102,0.8950684711,0.0912499449 - C,0,-1.2825008528,0.0691705243,0.2081665502 - H,0,-0.0160682992,1.6110938181,-0.718724787 - H,0,0.4003994646,1.2407854835,1.0084961389 - H,0,-1.1786533748,-0.7119822966,0.9602704257 - H,0,-2.0968534958,0.7412466829,0.5205958889 - H,0,-1.5568277733,-0.3712489738,-0.7490763701 - Recover connectivity data from disk. - ITRead= 0 0 0 0 0 0 0 0 0 0 - MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 - ---------------------------- - ! Current Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.2917 ! - ! R2 R(1,4) 2.1005 ! - ! R3 R(2,3) 1.1991 ! - ! R4 R(2,4) 2.0608 ! - ! R5 R(4,5) 1.4808 ! - ! R6 R(4,6) 1.0819 ! - ! R7 R(4,7) 1.0825 ! - ! R8 R(5,8) 1.0893 ! - ! R9 R(5,9) 1.1011 ! - ! R10 R(5,10) 1.0888 ! - ! A1 A(1,2,3) 118.2969 ! - ! A2 A(3,2,4) 159.9361 ! - ! A3 A(1,4,5) 103.2107 ! - ! A4 A(1,4,6) 81.4457 ! - ! A5 A(1,4,7) 117.4612 ! - ! A6 A(2,4,5) 103.7094 ! - ! A7 A(2,4,6) 112.143 ! - ! A8 A(2,4,7) 87.008 ! - ! A9 A(5,4,6) 117.4525 ! - ! A10 A(5,4,7) 117.507 ! - ! A11 A(6,4,7) 113.9618 ! - ! A12 A(4,5,8) 112.0676 ! - ! A13 A(4,5,9) 107.0404 ! - ! A14 A(4,5,10) 111.3682 ! - ! A15 A(8,5,9) 108.1971 ! - ! A16 A(8,5,10) 109.9348 ! - ! A17 A(9,5,10) 108.0592 ! - ! D1 D(3,2,4,5) -136.9075 ! - ! D2 D(3,2,4,6) 95.3881 ! - ! D3 D(3,2,4,7) -19.3073 ! - ! D4 D(1,4,5,8) 84.9185 ! - ! D5 D(1,4,5,9) -156.6113 ! - ! D6 D(1,4,5,10) -38.701 ! - ! D7 D(2,4,5,8) 47.7111 ! - ! D8 D(2,4,5,9) 166.1813 ! - ! D9 D(2,4,5,10) -75.9084 ! - ! D10 D(6,4,5,8) 172.0397 ! - ! D11 D(6,4,5,9) -69.4901 ! - ! D12 D(6,4,5,10) 48.4202 ! - ! D13 D(7,4,5,8) -46.0992 ! - ! D14 D(7,4,5,9) 72.371 ! - ! D15 D(7,4,5,10) -169.7188 ! - -------------------------------------------------------------------------------- - NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 16 14 16 12 12 1 1 1 1 1 - AtmWgt= 15.9949146 14.0030740 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 2 0 0 0 1 1 1 1 1 - AtZEff= 5.6000000 4.5500000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - NQMom= 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.4037610 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 8.0000000 7.0000000 8.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Mon Sep 20 08:39:42 2021, MaxMem= 1879048192 cpu: 2.3 elap: 0.3 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.138824 -0.206731 -1.236595 - 2 7 0 1.459282 -0.494028 -0.018676 - 3 8 0 2.514594 -1.027297 0.180721 - 4 6 0 -0.059006 0.895068 0.091250 - 5 6 0 -1.282501 0.069171 0.208167 - 6 1 0 -0.016068 1.611094 -0.718725 - 7 1 0 0.400399 1.240785 1.008496 - 8 1 0 -1.178653 -0.711982 0.960270 - 9 1 0 -2.096853 0.741247 0.520596 - 10 1 0 -1.556828 -0.371249 -0.749076 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 N 1.291727 0.000000 - 3 O 2.138891 1.199090 0.000000 - 4 C 2.100460 2.060794 3.213551 0.000000 - 5 C 2.833067 2.808207 3.952331 1.480783 0.000000 - 6 H 2.215052 2.664257 3.764885 1.081940 2.200115 - 7 H 2.771463 2.277256 3.209241 1.082550 2.201218 - 8 H 3.232986 2.822153 3.787769 2.142760 1.089332 - 9 H 3.802103 3.803002 4.950627 2.088258 1.101122 - 10 H 2.744318 3.105717 4.227457 2.133818 1.088824 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.814901 0.000000 - 8 H 3.093107 2.511779 0.000000 - 9 H 2.573367 2.593040 1.774339 0.000000 - 10 H 2.510885 3.085199 1.783531 1.772383 0.000000 - Stoichiometry C2H5NO2 - Framework group C1[X(C2H5NO2)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.66D-15 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 0.554931 1.017446 -0.271252 - 2 7 0 0.851214 -0.209550 0.003075 - 3 8 0 2.005556 -0.533501 -0.016094 - 4 6 0 -1.061470 0.098363 0.705714 - 5 6 0 -1.922523 -0.349484 -0.412650 - 6 1 0 -1.203953 1.106320 1.072206 - 7 1 0 -0.832237 -0.622675 1.479969 - 8 1 0 -1.615389 -1.319099 -0.802727 - 9 1 0 -2.944318 -0.447172 -0.014076 - 10 1 0 -1.942533 0.384645 -1.216511 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.1222029 3.0023071 2.7960132 - Leave Link 202 at Mon Sep 20 08:39:42 2021, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) - Standard basis: CBSB4 (6D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 120 symmetry adapted cartesian basis functions of A symmetry. - There are 120 symmetry adapted basis functions of A symmetry. - 120 basis functions, 195 primitive gaussians, 120 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 174.0775312356 Hartrees. - IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 1 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Mon Sep 20 08:39:42 2021, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 120 RedAO= T EigKep= 1.53D-04 NBF= 120 - NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 - Leave Link 302 at Mon Sep 20 08:39:42 2021, MaxMem= 1879048192 cpu: 0.6 elap: 0.1 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Sep 20 08:39:42 2021, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Mon Sep 20 08:39:42 2021, MaxMem= 1879048192 cpu: 0.7 elap: 0.1 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) - Keep R1 ints in memory in canonical form, NReq=28072483. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 1879048192 LenX= 1852659626 LenY= 1852644785 - Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -282.588701752597 - DIIS: error= 9.31D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -282.588701752597 IErMin= 1 ErrMin= 9.31D-03 - ErrMax= 9.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-02 BMatP= 1.06D-02 - IDIUse=3 WtCom= 9.07D-01 WtEn= 9.31D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.413 Goal= None Shift= 0.000 - GapD= 0.413 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=3.09D-03 MaxDP=7.15D-02 OVMax= 3.09D-03 - - Cycle 2 Pass 1 IDiag 1: - E= -282.595762208123 Delta-E= -0.007060455526 Rises=F Damp=F - DIIS: error= 1.02D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -282.595762208123 IErMin= 2 ErrMin= 1.02D-03 - ErrMax= 1.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-04 BMatP= 1.06D-02 - IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02 - Coeff-Com: -0.125D+00 0.112D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.123D+00 0.112D+01 - Gap= 0.414 Goal= None Shift= 0.000 - RMSDP=3.67D-04 MaxDP=1.14D-02 DE=-7.06D-03 OVMax= 1.76D-03 - - Cycle 3 Pass 1 IDiag 1: - E= -282.595867838357 Delta-E= -0.000105630233 Rises=F Damp=F - DIIS: error= 3.92D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -282.595867838357 IErMin= 3 ErrMin= 3.92D-05 - ErrMax= 3.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-07 BMatP= 1.40D-04 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.725D-02-0.778D-01 0.107D+01 - Coeff: 0.725D-02-0.778D-01 0.107D+01 - Gap= 0.413 Goal= None Shift= 0.000 - RMSDP=2.12D-05 MaxDP=5.71D-04 DE=-1.06D-04 OVMax= 2.26D-04 - - Cycle 4 Pass 1 IDiag 1: - E= -282.595868454992 Delta-E= -0.000000616635 Rises=F Damp=F - DIIS: error= 2.72D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -282.595868454992 IErMin= 4 ErrMin= 2.72D-05 - ErrMax= 2.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-07 BMatP= 5.85D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.685D-02-0.671D-01 0.384D+00 0.677D+00 - Coeff: 0.685D-02-0.671D-01 0.384D+00 0.677D+00 - Gap= 0.413 Goal= None Shift= 0.000 - RMSDP=4.48D-06 MaxDP=1.09D-04 DE=-6.17D-07 OVMax= 1.51D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -282.595868617544 Delta-E= -0.000000162553 Rises=F Damp=F - DIIS: error= 8.51D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -282.595868617544 IErMin= 5 ErrMin= 8.51D-06 - ErrMax= 8.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-08 BMatP= 1.82D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.102D-02-0.984D-02 0.124D-01 0.209D+00 0.787D+00 - Coeff: 0.102D-02-0.984D-02 0.124D-01 0.209D+00 0.787D+00 - Gap= 0.413 Goal= None Shift= 0.000 - RMSDP=2.02D-06 MaxDP=3.60D-05 DE=-1.63D-07 OVMax= 4.64D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -282.595868639314 Delta-E= -0.000000021769 Rises=F Damp=F - DIIS: error= 2.46D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -282.595868639314 IErMin= 6 ErrMin= 2.46D-06 - ErrMax= 2.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-09 BMatP= 1.80D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.115D-02 0.113D-01-0.759D-01-0.722D-01 0.128D+00 0.101D+01 - Coeff: -0.115D-02 0.113D-01-0.759D-01-0.722D-01 0.128D+00 0.101D+01 - Gap= 0.413 Goal= None Shift= 0.000 - RMSDP=1.33D-06 MaxDP=2.76D-05 DE=-2.18D-08 OVMax= 3.28D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -282.595868644976 Delta-E= -0.000000005662 Rises=F Damp=F - DIIS: error= 1.16D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -282.595868644976 IErMin= 7 ErrMin= 1.16D-06 - ErrMax= 1.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-10 BMatP= 2.17D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.148D-03 0.141D-02-0.362D-02-0.111D-01-0.854D-01-0.258D-01 - Coeff-Com: 0.112D+01 - Coeff: -0.148D-03 0.141D-02-0.362D-02-0.111D-01-0.854D-01-0.258D-01 - Coeff: 0.112D+01 - Gap= 0.413 Goal= None Shift= 0.000 - RMSDP=4.66D-07 MaxDP=6.90D-06 DE=-5.66D-09 OVMax= 1.75D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -282.595868645934 Delta-E= -0.000000000958 Rises=F Damp=F - DIIS: error= 6.04D-07 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -282.595868645934 IErMin= 8 ErrMin= 6.04D-07 - ErrMax= 6.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-11 BMatP= 2.54D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.155D-03-0.153D-02 0.114D-01 0.130D-01-0.435D-01-0.180D+00 - Coeff-Com: 0.281D+00 0.920D+00 - Coeff: 0.155D-03-0.153D-02 0.114D-01 0.130D-01-0.435D-01-0.180D+00 - Coeff: 0.281D+00 0.920D+00 - Gap= 0.413 Goal= None Shift= 0.000 - RMSDP=1.94D-07 MaxDP=3.28D-06 DE=-9.58D-10 OVMax= 7.08D-06 - - Cycle 9 Pass 1 IDiag 1: - E= -282.595868646165 Delta-E= -0.000000000231 Rises=F Damp=F - DIIS: error= 4.21D-07 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -282.595868646165 IErMin= 9 ErrMin= 4.21D-07 - ErrMax= 4.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-11 BMatP= 7.35D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.725D-04-0.701D-03 0.321D-02 0.706D-02 0.135D-01-0.245D-01 - Coeff-Com: -0.265D+00 0.122D+00 0.114D+01 - Coeff: 0.725D-04-0.701D-03 0.321D-02 0.706D-02 0.135D-01-0.245D-01 - Coeff: -0.265D+00 0.122D+00 0.114D+01 - Gap= 0.413 Goal= None Shift= 0.000 - RMSDP=1.30D-07 MaxDP=2.59D-06 DE=-2.31D-10 OVMax= 6.05D-06 - - Cycle 10 Pass 1 IDiag 1: - E= -282.595868646254 Delta-E= -0.000000000089 Rises=F Damp=F - DIIS: error= 2.29D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -282.595868646254 IErMin=10 ErrMin= 2.29D-07 - ErrMax= 2.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-12 BMatP= 1.84D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.536D-04 0.527D-03-0.341D-02-0.432D-02 0.160D-02 0.522D-01 - Coeff-Com: 0.323D-01-0.248D+00-0.374D+00 0.154D+01 - Coeff: -0.536D-04 0.527D-03-0.341D-02-0.432D-02 0.160D-02 0.522D-01 - Coeff: 0.323D-01-0.248D+00-0.374D+00 0.154D+01 - Gap= 0.413 Goal= None Shift= 0.000 - RMSDP=8.19D-08 MaxDP=1.47D-06 DE=-8.95D-11 OVMax= 4.86D-06 - - Cycle 11 Pass 1 IDiag 1: - E= -282.595868646285 Delta-E= -0.000000000031 Rises=F Damp=F - DIIS: error= 1.04D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -282.595868646285 IErMin=11 ErrMin= 1.04D-07 - ErrMax= 1.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-13 BMatP= 3.99D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.169D-05-0.195D-04 0.392D-03-0.383D-04-0.460D-02-0.783D-02 - Coeff-Com: 0.407D-01 0.300D-01-0.102D+00-0.448D+00 0.149D+01 - Coeff: 0.169D-05-0.195D-04 0.392D-03-0.383D-04-0.460D-02-0.783D-02 - Coeff: 0.407D-01 0.300D-01-0.102D+00-0.448D+00 0.149D+01 - Gap= 0.413 Goal= None Shift= 0.000 - RMSDP=4.37D-08 MaxDP=6.36D-07 DE=-3.08D-11 OVMax= 2.94D-06 - - Cycle 12 Pass 1 IDiag 1: - E= -282.595868646291 Delta-E= -0.000000000006 Rises=F Damp=F - DIIS: error= 3.30D-08 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -282.595868646291 IErMin=12 ErrMin= 3.30D-08 - ErrMax= 3.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-13 BMatP= 8.63D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.143D-04-0.139D-03 0.855D-03 0.114D-02-0.106D-03-0.113D-01 - Coeff-Com: -0.137D-01 0.536D-01 0.127D+00-0.349D+00-0.194D+00 0.139D+01 - Coeff: 0.143D-04-0.139D-03 0.855D-03 0.114D-02-0.106D-03-0.113D-01 - Coeff: -0.137D-01 0.536D-01 0.127D+00-0.349D+00-0.194D+00 0.139D+01 - Gap= 0.413 Goal= None Shift= 0.000 - RMSDP=2.13D-08 MaxDP=2.90D-07 DE=-6.37D-12 OVMax= 1.48D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -282.595868646293 Delta-E= -0.000000000001 Rises=F Damp=F - DIIS: error= 1.48D-08 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -282.595868646293 IErMin=13 ErrMin= 1.48D-08 - ErrMax= 1.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-14 BMatP= 2.05D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.423D-05 0.417D-04-0.303D-03-0.321D-03 0.925D-03 0.460D-02 - Coeff-Com: -0.468D-02-0.247D-01-0.575D-02 0.198D+00-0.283D+00-0.383D+00 - Coeff-Com: 0.150D+01 - Coeff: -0.423D-05 0.417D-04-0.303D-03-0.321D-03 0.925D-03 0.460D-02 - Coeff: -0.468D-02-0.247D-01-0.575D-02 0.198D+00-0.283D+00-0.383D+00 - Coeff: 0.150D+01 - Gap= 0.413 Goal= None Shift= 0.000 - RMSDP=9.56D-09 MaxDP=1.30D-07 DE=-1.36D-12 OVMax= 6.37D-07 - - SCF Done: E(RHF) = -282.595868646 A.U. after 13 cycles - NFock= 13 Conv=0.96D-08 -V/T= 2.0023 - KE= 2.819429538747D+02 PE=-1.013069643730D+03 EE= 2.744532899739D+02 - Leave Link 502 at Mon Sep 20 08:39:43 2021, MaxMem= 1879048192 cpu: 2.9 elap: 0.7 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Mon Sep 20 08:39:43 2021, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l801.exe) - Windowed orbitals will be sorted by symmetry type. - ExpMin= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 - ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - Largest valence mixing into a core orbital is 1.97D-04 - Largest core mixing into a valence orbital is 3.92D-05 - Range of M.O.s used for correlation: 6 120 - NBasis= 120 NAE= 20 NBE= 20 NFC= 5 NFV= 0 - NROrb= 115 NOA= 15 NOB= 15 NVA= 100 NVB= 100 - - **** Warning!!: The largest alpha MO coefficient is 0.30106842D+02 - - Leave Link 801 at Mon Sep 20 08:39:43 2021, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l804.exe) - Closed-shell transformation, MDV= 1879048192 ITran=3 ISComp=1. - Unit 1 TFree= 19606 TCopy= 331264. - Semi-Direct transformation. - ModeAB= 2 MOrb= 15 LenV= 1878475944 - LASXX= 2932815 LTotXX= 2932815 LenRXX= 2932815 - LTotAB= 3050400 MaxLAS= 12523500 LenRXY= 12523500 - NonZer= 12732225 LenScr= 19861504 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 35317819 - MaxDsk= -1 SrtSym= F ITran= 3 - DoSDTr: NPSUse= 8 - JobTyp=0 Pass 1: I= 1 to 15. - (rs|ai) integrals will be sorted in core. - Complete sort for first half transformation. - First half transformation complete. - Begin second half transformation for I= 10. - Begin second half transformation for I= 10. - Complete sort for second half transformation. - Second half transformation complete. - SymMOI: orbitals are not symmetric. - Spin components of T(2) and E(2): - alpha-alpha T2 = 0.3670906237D-01 E2= -0.1116248693D+00 - alpha-beta T2 = 0.2053669825D+00 E2= -0.6400300398D+00 - beta-beta T2 = 0.3670906237D-01 E2= -0.1116248693D+00 - ANorm= 0.1130833811D+01 - E2 = -0.8632797785D+00 EUMP2 = -0.28345914842474D+03 - Leave Link 804 at Mon Sep 20 08:39:44 2021, MaxMem= 1879048192 cpu: 9.3 elap: 1.2 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l913.exe) - CIDS: MDV= 1879048192. - Frozen-core window: NFC= 5 NFV= 0. - IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 - Using DD3R+UMP44R for 1st iteration. - Using DD4RQ for 2nd and later iterations. - Keep R2 and R3 ints in memory in canonical form, NReq=54435523. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - CIDS: In Core Option IDoMem= 1. - UMP4 with singles,doubles and quadruples - ======================================== - DD1Dir will call FoFMem 1 times, MxPair= 240 - NAB= 120 NAA= 0 NBB= 0. - MP4(R+Q)= 0.18870685D-01 - E3= 0.66133294D-03 EUMP3= -0.28345848709D+03 - E4(DQ)= -0.90153886D-02 UMP4(DQ)= -0.28346750248D+03 - E4(SDQ)= -0.31443316D-01 UMP4(SDQ)= -0.28348993041D+03 - VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: - E(VAR1)= -0.28327042956D+03 E(CISD,4)= -0.28326813155D+03 - Largest amplitude= 4.24D-02 - Discarding MO integrals. - Leave Link 913 at Mon Sep 20 08:39:46 2021, MaxMem= 1879048192 cpu: 13.3 elap: 1.7 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF Density. - - ********************************************************************** - - Orbital symmetries: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) - The electronic state is 1-A. - Alpha occ. eigenvalues -- -20.58126 -20.56251 -15.74385 -11.40590 -11.28594 - Alpha occ. eigenvalues -- -1.54137 -1.33563 -1.10862 -0.91359 -0.85717 - Alpha occ. eigenvalues -- -0.71176 -0.69605 -0.66703 -0.64706 -0.61660 - Alpha occ. eigenvalues -- -0.60957 -0.57672 -0.44655 -0.42037 -0.38251 - Alpha virt. eigenvalues -- 0.03062 0.06671 0.07647 0.08611 0.10287 - Alpha virt. eigenvalues -- 0.12337 0.12592 0.13774 0.14654 0.17545 - Alpha virt. eigenvalues -- 0.18616 0.19781 0.25557 0.27351 0.30238 - Alpha virt. eigenvalues -- 0.31974 0.33147 0.34789 0.35689 0.36376 - Alpha virt. eigenvalues -- 0.37364 0.38662 0.40134 0.41659 0.42719 - Alpha virt. eigenvalues -- 0.45780 0.52047 0.53806 0.57925 0.66728 - Alpha virt. eigenvalues -- 0.74016 0.79801 0.83320 0.85448 0.91772 - Alpha virt. eigenvalues -- 0.95189 1.00182 1.02541 1.09101 1.11273 - Alpha virt. eigenvalues -- 1.12848 1.15346 1.16855 1.22564 1.24042 - Alpha virt. eigenvalues -- 1.25141 1.40592 1.42513 1.45928 1.48737 - Alpha virt. eigenvalues -- 1.49887 1.53087 1.55812 1.62857 1.64911 - Alpha virt. eigenvalues -- 1.67034 1.69966 1.71557 1.84208 1.89284 - Alpha virt. eigenvalues -- 1.92604 1.95583 2.02718 2.04967 2.05790 - Alpha virt. eigenvalues -- 2.07226 2.09452 2.12104 2.15690 2.23297 - Alpha virt. eigenvalues -- 2.25238 2.27105 2.35334 2.43817 2.44619 - Alpha virt. eigenvalues -- 2.53358 2.55439 2.61145 2.71491 2.84817 - Alpha virt. eigenvalues -- 2.87663 2.92417 3.01838 3.05885 3.09351 - Alpha virt. eigenvalues -- 3.20180 3.23785 3.25558 3.34138 3.48517 - Alpha virt. eigenvalues -- 3.59242 3.70630 3.78589 3.92887 4.02501 - Alpha virt. eigenvalues -- 4.17419 4.32229 5.01505 6.80492 6.89113 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 O 8.655940 -0.391169 -0.081809 0.174167 -0.034642 -0.088035 - 2 N -0.391169 7.663084 0.131393 -0.089863 -0.067415 0.064602 - 3 O -0.081809 0.131393 8.080986 -0.004756 0.006739 -0.001183 - 4 C 0.174167 -0.089863 -0.004756 4.949341 0.196180 0.350021 - 5 C -0.034642 -0.067415 0.006739 0.196180 4.982293 0.014122 - 6 H -0.088035 0.064602 -0.001183 0.350021 0.014122 0.487394 - 7 H 0.032380 -0.101293 0.003943 0.375113 0.031638 -0.026475 - 8 H -0.003418 -0.000282 -0.000635 -0.016484 0.406774 0.002492 - 9 H 0.001747 0.005316 0.000008 0.013816 0.350516 -0.002021 - 10 H 0.000532 -0.009185 -0.000041 -0.018818 0.412197 -0.003140 - 7 8 9 10 - 1 O 0.032380 -0.003418 0.001747 0.000532 - 2 N -0.101293 -0.000282 0.005316 -0.009185 - 3 O 0.003943 -0.000635 0.000008 -0.000041 - 4 C 0.375113 -0.016484 0.013816 -0.018818 - 5 C 0.031638 0.406774 0.350516 0.412197 - 6 H -0.026475 0.002492 -0.002021 -0.003140 - 7 H 0.505587 -0.003201 -0.000517 0.002423 - 8 H -0.003201 0.500927 -0.019758 -0.015463 - 9 H -0.000517 -0.019758 0.535379 -0.017777 - 10 H 0.002423 -0.015463 -0.017777 0.481594 - Mulliken charges: - 1 - 1 O -0.265692 - 2 N -0.205187 - 3 O -0.134645 - 4 C 0.071284 - 5 C -0.298401 - 6 H 0.202223 - 7 H 0.180402 - 8 H 0.149047 - 9 H 0.133292 - 10 H 0.167678 - Sum of Mulliken charges = -0.00000 - Mulliken charges with hydrogens summed into heavy atoms: - 1 - 1 O -0.265692 - 2 N -0.205187 - 3 O -0.134645 - 4 C 0.453908 - 5 C 0.151616 - Electronic spatial extent (au): = 465.2019 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -7.1795 Y= -1.2276 Z= 2.1135 Tot= 7.5841 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -31.5400 YY= -32.6199 ZZ= -27.1193 - XY= 0.2783 XZ= -0.7805 YZ= 1.3536 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= -1.1136 YY= -2.1935 ZZ= 3.3071 - XY= 0.2783 XZ= -0.7805 YZ= 1.3536 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= -20.9385 YYY= -1.5187 ZZZ= 2.5485 XYY= -4.0929 - XXY= 2.5353 XXZ= 1.3296 XZZ= -1.1625 YZZ= -0.4502 - YYZ= 1.6080 XYZ= 0.2926 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -419.7378 YYYY= -95.2749 ZZZZ= -66.8232 XXXY= 6.6332 - XXXZ= -2.1098 YYYX= -4.2124 YYYZ= 2.9551 ZZZX= -1.9713 - ZZZY= -1.5582 XXYY= -88.6057 XXZZ= -77.0089 YYZZ= -25.1451 - XXYZ= 1.2522 YYXZ= -0.3926 ZZXY= -1.9013 - N-N= 1.740775312356D+02 E-N=-1.013069643625D+03 KE= 2.819429538747D+02 - Leave Link 601 at Mon Sep 20 08:39:46 2021, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l9999.exe) - - Test job not archived. - 1\1\GINC-D-9-10-2\SP\RMP4SDQ-FC\CBSB4\C2H5N1O2\ALONGD\20-Sep-2021\0\\# - P Geom=AllCheck Guess=TCheck SCRF=Check Test MP4SDQ/CBSB4\\TS20\\0,1\O - ,0,1.1388240131,-0.2067312772,-1.2365946222\N,0,1.4592824458,-0.494028 - 4394,-0.0186760428\O,0,2.5145936826,-1.027296993,0.1807208734\C,0,-0.0 - 590058102,0.8950684711,0.0912499449\C,0,-1.2825008528,0.0691705243,0.2 - 081665502\H,0,-0.0160682992,1.6110938181,-0.718724787\H,0,0.4003994646 - ,1.2407854835,1.0084961389\H,0,-1.1786533748,-0.7119822966,0.960270425 - 7\H,0,-2.0968534958,0.7412466829,0.5205958889\H,0,-1.5568277733,-0.371 - 2489738,-0.7490763701\\Version=ES64L-G16RevB.01\State=1-A\HF=-282.5958 - 686\MP2=-283.4591484\MP3=-283.4584871\MP4D=-283.4863732\MP4DQ=-283.467 - 5025\MP4SDQ=-283.4899304\RMSD=9.558e-09\PG=C01 [X(C2H5N1O2)]\\@ - - - ONLY THE DAY DAWNS TO WHICH YOU ARE AWAKE. - - -- THOREAU - Leave Link 9999 at Mon Sep 20 08:39:46 2021, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 - Job cpu time: 0 days 0 hours 0 minutes 30.9 seconds. - Elapsed time: 0 days 0 hours 0 minutes 4.5 seconds. - File lengths (MBytes): RWF= 1161 Int= 0 D2E= 0 Chk= 2 Scr= 1 - Normal termination of Gaussian 16 at Mon Sep 20 08:39:46 2021. - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l1.exe) - Link1: Proceeding to internal job step number 5. - ---------------------------------------------------------------------- - #P Geom=AllCheck Guess=TCheck SCRF=Check Test MP2/CBSB3 CBSExtrap=(NMi - n=10,MinPop) - ---------------------------------------------------------------------- - 1/5=1,6=100,7=10,8=5,11=1,29=7,38=1,40=1,172=1/1; - 2/12=2,40=1/2; - 3/5=12,11=9,14=-4,25=1,27=12,30=1,70=2,75=-5,116=-2/1,2,3; - 4/5=101/1; - 5/5=2,8=3,13=1,32=2,38=6,87=12/2,8; - 8/10=1,87=12/1; - 9/16=-3,75=2,81=10,83=4,87=12/6,4; - 6/7=2,8=2,9=2,10=2,87=12/1; - 99/5=1,9=1/99; - Leave Link 1 at Mon Sep 20 08:39:46 2021, MaxMem= 1879048192 cpu: 0.2 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l101.exe) - Structure from the checkpoint file: "check.chk" - ---- - TS20 - ---- - Charge = 0 Multiplicity = 1 - Redundant internal coordinates found in file. (old form). - O,0,1.1388240131,-0.2067312772,-1.2365946222 - N,0,1.4592824458,-0.4940284394,-0.0186760428 - O,0,2.5145936826,-1.027296993,0.1807208734 - C,0,-0.0590058102,0.8950684711,0.0912499449 - C,0,-1.2825008528,0.0691705243,0.2081665502 - H,0,-0.0160682992,1.6110938181,-0.718724787 - H,0,0.4003994646,1.2407854835,1.0084961389 - H,0,-1.1786533748,-0.7119822966,0.9602704257 - H,0,-2.0968534958,0.7412466829,0.5205958889 - H,0,-1.5568277733,-0.3712489738,-0.7490763701 - Recover connectivity data from disk. - ITRead= 0 0 0 0 0 0 0 0 0 0 - MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 - ---------------------------- - ! Current Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.2917 ! - ! R2 R(1,4) 2.1005 ! - ! R3 R(2,3) 1.1991 ! - ! R4 R(2,4) 2.0608 ! - ! R5 R(4,5) 1.4808 ! - ! R6 R(4,6) 1.0819 ! - ! R7 R(4,7) 1.0825 ! - ! R8 R(5,8) 1.0893 ! - ! R9 R(5,9) 1.1011 ! - ! R10 R(5,10) 1.0888 ! - ! A1 A(1,2,3) 118.2969 ! - ! A2 A(3,2,4) 159.9361 ! - ! A3 A(1,4,5) 103.2107 ! - ! A4 A(1,4,6) 81.4457 ! - ! A5 A(1,4,7) 117.4612 ! - ! A6 A(2,4,5) 103.7094 ! - ! A7 A(2,4,6) 112.143 ! - ! A8 A(2,4,7) 87.008 ! - ! A9 A(5,4,6) 117.4525 ! - ! A10 A(5,4,7) 117.507 ! - ! A11 A(6,4,7) 113.9618 ! - ! A12 A(4,5,8) 112.0676 ! - ! A13 A(4,5,9) 107.0404 ! - ! A14 A(4,5,10) 111.3682 ! - ! A15 A(8,5,9) 108.1971 ! - ! A16 A(8,5,10) 109.9348 ! - ! A17 A(9,5,10) 108.0592 ! - ! D1 D(3,2,4,5) -136.9075 ! - ! D2 D(3,2,4,6) 95.3881 ! - ! D3 D(3,2,4,7) -19.3073 ! - ! D4 D(1,4,5,8) 84.9185 ! - ! D5 D(1,4,5,9) -156.6113 ! - ! D6 D(1,4,5,10) -38.701 ! - ! D7 D(2,4,5,8) 47.7111 ! - ! D8 D(2,4,5,9) 166.1813 ! - ! D9 D(2,4,5,10) -75.9084 ! - ! D10 D(6,4,5,8) 172.0397 ! - ! D11 D(6,4,5,9) -69.4901 ! - ! D12 D(6,4,5,10) 48.4202 ! - ! D13 D(7,4,5,8) -46.0992 ! - ! D14 D(7,4,5,9) 72.371 ! - ! D15 D(7,4,5,10) -169.7188 ! - -------------------------------------------------------------------------------- - NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 4 5 6 7 8 9 10 - IAtWgt= 16 14 16 12 12 1 1 1 1 1 - AtmWgt= 15.9949146 14.0030740 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 - NucSpn= 0 2 0 0 0 1 1 1 1 1 - AtZEff= 5.6000000 4.5500000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - NQMom= 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.4037610 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 - AtZNuc= 8.0000000 7.0000000 8.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 - Leave Link 101 at Mon Sep 20 08:39:46 2021, MaxMem= 1879048192 cpu: 2.3 elap: 0.3 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 1.138824 -0.206731 -1.236595 - 2 7 0 1.459282 -0.494028 -0.018676 - 3 8 0 2.514594 -1.027297 0.180721 - 4 6 0 -0.059006 0.895068 0.091250 - 5 6 0 -1.282501 0.069171 0.208167 - 6 1 0 -0.016068 1.611094 -0.718725 - 7 1 0 0.400399 1.240785 1.008496 - 8 1 0 -1.178653 -0.711982 0.960270 - 9 1 0 -2.096853 0.741247 0.520596 - 10 1 0 -1.556828 -0.371249 -0.749076 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 O 0.000000 - 2 N 1.291727 0.000000 - 3 O 2.138891 1.199090 0.000000 - 4 C 2.100460 2.060794 3.213551 0.000000 - 5 C 2.833067 2.808207 3.952331 1.480783 0.000000 - 6 H 2.215052 2.664257 3.764885 1.081940 2.200115 - 7 H 2.771463 2.277256 3.209241 1.082550 2.201218 - 8 H 3.232986 2.822153 3.787769 2.142760 1.089332 - 9 H 3.802103 3.803002 4.950627 2.088258 1.101122 - 10 H 2.744318 3.105717 4.227457 2.133818 1.088824 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.814901 0.000000 - 8 H 3.093107 2.511779 0.000000 - 9 H 2.573367 2.593040 1.774339 0.000000 - 10 H 2.510885 3.085199 1.783531 1.772383 0.000000 - Stoichiometry C2H5NO2 - Framework group C1[X(C2H5NO2)] - Deg. of freedom 24 - Full point group C1 NOp 1 - RotChk: IX=0 Diff= 1.16D-15 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 8 0 0.554931 1.017446 -0.271252 - 2 7 0 0.851214 -0.209550 0.003075 - 3 8 0 2.005556 -0.533501 -0.016094 - 4 6 0 -1.061470 0.098363 0.705714 - 5 6 0 -1.922523 -0.349484 -0.412650 - 6 1 0 -1.203953 1.106320 1.072206 - 7 1 0 -0.832237 -0.622675 1.479969 - 8 1 0 -1.615389 -1.319099 -0.802727 - 9 1 0 -2.944318 -0.447172 -0.014076 - 10 1 0 -1.942533 0.384645 -1.216511 - --------------------------------------------------------------------- - Rotational constants (GHZ): 12.1222029 3.0023071 2.7960132 - Leave Link 202 at Mon Sep 20 08:39:46 2021, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l301.exe) - Standard basis: CBSB3 (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - There are 245 symmetry adapted cartesian basis functions of A symmetry. - There are 220 symmetry adapted basis functions of A symmetry. - 220 basis functions, 320 primitive gaussians, 245 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 174.0775312356 Hartrees. - IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 - ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 1 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Mon Sep 20 08:39:46 2021, MaxMem= 1879048192 cpu: 0.4 elap: 0.1 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 220 RedAO= T EigKep= 6.03D-05 NBF= 220 - NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 - Leave Link 302 at Mon Sep 20 08:39:46 2021, MaxMem= 1879048192 cpu: 0.9 elap: 0.1 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Sep 20 08:39:47 2021, MaxMem= 1879048192 cpu: 0.3 elap: 0.8 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l401.exe) - Initial guess from the checkpoint file: "check.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Mon Sep 20 08:39:47 2021, MaxMem= 1879048192 cpu: 0.9 elap: 0.1 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l502.exe) - Keep R1 ints in memory in canonical form, NReq=302944739. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Two-electron integral symmetry not used. - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - NGot= 1879048192 LenX= 1583423721 LenY= 1583363255 - Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - - Cycle 1 Pass 1 IDiag 1: - E= -282.663054249994 - DIIS: error= 1.06D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -282.663054249994 IErMin= 1 ErrMin= 1.06D-02 - ErrMax= 1.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-02 BMatP= 5.95D-02 - IDIUse=3 WtCom= 8.94D-01 WtEn= 1.06D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.628 Goal= None Shift= 0.000 - GapD= 0.628 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. - RMSDP=2.75D-03 MaxDP=1.24D-01 OVMax= 2.59D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -282.684048466486 Delta-E= -0.020994216491 Rises=F Damp=F - DIIS: error= 9.18D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -282.684048466486 IErMin= 2 ErrMin= 9.18D-04 - ErrMax= 9.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-04 BMatP= 5.95D-02 - IDIUse=3 WtCom= 9.91D-01 WtEn= 9.18D-03 - Coeff-Com: -0.582D-01 0.106D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.576D-01 0.106D+01 - Gap= 0.397 Goal= None Shift= 0.000 - RMSDP=3.29D-04 MaxDP=1.19D-02 DE=-2.10D-02 OVMax= 4.81D-03 - - Cycle 3 Pass 1 IDiag 1: - E= -282.684428368239 Delta-E= -0.000379901753 Rises=F Damp=F - DIIS: error= 7.14D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -282.684428368239 IErMin= 3 ErrMin= 7.14D-04 - ErrMax= 7.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.93D-05 BMatP= 4.87D-04 - IDIUse=3 WtCom= 9.93D-01 WtEn= 7.14D-03 - Coeff-Com: -0.205D-01 0.286D+00 0.734D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.204D-01 0.284D+00 0.736D+00 - Gap= 0.401 Goal= None Shift= 0.000 - RMSDP=5.12D-05 MaxDP=2.51D-03 DE=-3.80D-04 OVMax= 1.82D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -282.684481747139 Delta-E= -0.000053378900 Rises=F Damp=F - DIIS: error= 2.02D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -282.684481747139 IErMin= 4 ErrMin= 2.02D-04 - ErrMax= 2.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-06 BMatP= 7.93D-05 - IDIUse=3 WtCom= 9.98D-01 WtEn= 2.02D-03 - Coeff-Com: 0.591D-03-0.344D-01 0.148D+00 0.886D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.590D-03-0.343D-01 0.148D+00 0.886D+00 - Gap= 0.401 Goal= None Shift= 0.000 - RMSDP=2.16D-05 MaxDP=8.31D-04 DE=-5.34D-05 OVMax= 7.48D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -282.684488954002 Delta-E= -0.000007206863 Rises=F Damp=F - DIIS: error= 6.04D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -282.684488954002 IErMin= 5 ErrMin= 6.04D-05 - ErrMax= 6.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-06 BMatP= 7.29D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.237D-02-0.409D-01-0.458D-01 0.276D+00 0.808D+00 - Coeff: 0.237D-02-0.409D-01-0.458D-01 0.276D+00 0.808D+00 - Gap= 0.400 Goal= None Shift= 0.000 - RMSDP=8.82D-06 MaxDP=3.32D-04 DE=-7.21D-06 OVMax= 3.24D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -282.684490155298 Delta-E= -0.000001201296 Rises=F Damp=F - DIIS: error= 1.19D-05 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -282.684490155298 IErMin= 6 ErrMin= 1.19D-05 - ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-08 BMatP= 1.38D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.133D-03 0.375D-02-0.112D-01-0.654D-01-0.243D-01 0.110D+01 - Coeff: -0.133D-03 0.375D-02-0.112D-01-0.654D-01-0.243D-01 0.110D+01 - Gap= 0.400 Goal= None Shift= 0.000 - RMSDP=3.53D-06 MaxDP=1.43D-04 DE=-1.20D-06 OVMax= 1.55D-04 - - Cycle 7 Pass 1 IDiag 1: - E= -282.684490276667 Delta-E= -0.000000121369 Rises=F Damp=F - DIIS: error= 8.08D-06 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -282.684490276667 IErMin= 7 ErrMin= 8.08D-06 - ErrMax= 8.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-08 BMatP= 5.46D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.269D-03 0.514D-02 0.958D-03-0.474D-01-0.834D-01 0.343D+00 - Coeff-Com: 0.782D+00 - Coeff: -0.269D-03 0.514D-02 0.958D-03-0.474D-01-0.834D-01 0.343D+00 - Coeff: 0.782D+00 - Gap= 0.400 Goal= None Shift= 0.000 - RMSDP=8.46D-07 MaxDP=2.75D-05 DE=-1.21D-07 OVMax= 7.97D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -282.684490305525 Delta-E= -0.000000028857 Rises=F Damp=F - DIIS: error= 4.08D-06 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -282.684490305525 IErMin= 8 ErrMin= 4.08D-06 - ErrMax= 4.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-09 BMatP= 1.52D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.821D-05-0.492D-03 0.408D-02 0.136D-01-0.360D-02-0.331D+00 - Coeff-Com: 0.154D+00 0.116D+01 - Coeff: 0.821D-05-0.492D-03 0.408D-02 0.136D-01-0.360D-02-0.331D+00 - Coeff: 0.154D+00 0.116D+01 - Gap= 0.400 Goal= None Shift= 0.000 - RMSDP=7.58D-07 MaxDP=2.51D-05 DE=-2.89D-08 OVMax= 5.92D-05 - - Cycle 9 Pass 1 IDiag 1: - E= -282.684490319805 Delta-E= -0.000000014280 Rises=F Damp=F - DIIS: error= 1.93D-06 at cycle 9 NSaved= 9. - NSaved= 9 IEnMin= 9 EnMin= -282.684490319805 IErMin= 9 ErrMin= 1.93D-06 - ErrMax= 1.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-10 BMatP= 4.86D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.534D-04-0.106D-02 0.419D-04 0.108D-01 0.178D-01-0.970D-01 - Coeff-Com: -0.723D-01 0.433D-01 0.110D+01 - Coeff: 0.534D-04-0.106D-02 0.419D-04 0.108D-01 0.178D-01-0.970D-01 - Coeff: -0.723D-01 0.433D-01 0.110D+01 - Gap= 0.400 Goal= None Shift= 0.000 - RMSDP=2.91D-07 MaxDP=5.89D-06 DE=-1.43D-08 OVMax= 3.02D-05 - - Cycle 10 Pass 1 IDiag 1: - E= -282.684490322714 Delta-E= -0.000000002909 Rises=F Damp=F - DIIS: error= 9.08D-07 at cycle 10 NSaved= 10. - NSaved=10 IEnMin=10 EnMin= -282.684490322714 IErMin=10 ErrMin= 9.08D-07 - ErrMax= 9.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-10 BMatP= 6.00D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.937D-05 0.260D-03-0.101D-02-0.436D-02-0.277D-02 0.857D-01 - Coeff-Com: 0.105D-01-0.329D+00-0.215D+00 0.146D+01 - Coeff: -0.937D-05 0.260D-03-0.101D-02-0.436D-02-0.277D-02 0.857D-01 - Coeff: 0.105D-01-0.329D+00-0.215D+00 0.146D+01 - Gap= 0.400 Goal= None Shift= 0.000 - RMSDP=2.24D-07 MaxDP=4.84D-06 DE=-2.91D-09 OVMax= 2.79D-05 - - Cycle 11 Pass 1 IDiag 1: - E= -282.684490323913 Delta-E= -0.000000001198 Rises=F Damp=F - DIIS: error= 4.40D-07 at cycle 11 NSaved= 11. - NSaved=11 IEnMin=11 EnMin= -282.684490323913 IErMin=11 ErrMin= 4.40D-07 - ErrMax= 4.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-11 BMatP= 1.95D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.769D-05 0.148D-03 0.274D-03-0.952D-03-0.336D-02-0.564D-02 - Coeff-Com: 0.190D-01 0.866D-01-0.181D+00-0.443D+00 0.153D+01 - Coeff: -0.769D-05 0.148D-03 0.274D-03-0.952D-03-0.336D-02-0.564D-02 - Coeff: 0.190D-01 0.866D-01-0.181D+00-0.443D+00 0.153D+01 - Gap= 0.400 Goal= None Shift= 0.000 - RMSDP=1.18D-07 MaxDP=2.73D-06 DE=-1.20D-09 OVMax= 1.76D-05 - - Cycle 12 Pass 1 IDiag 1: - E= -282.684490324214 Delta-E= -0.000000000301 Rises=F Damp=F - DIIS: error= 1.70D-07 at cycle 12 NSaved= 12. - NSaved=12 IEnMin=12 EnMin= -282.684490324214 IErMin=12 ErrMin= 1.70D-07 - ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-12 BMatP= 3.77D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.370D-05-0.890D-04 0.935D-04 0.101D-02 0.165D-02-0.130D-01 - Coeff-Com: -0.111D-01 0.376D-01 0.968D-01-0.148D+00-0.509D+00 0.154D+01 - Coeff: 0.370D-05-0.890D-04 0.935D-04 0.101D-02 0.165D-02-0.130D-01 - Coeff: -0.111D-01 0.376D-01 0.968D-01-0.148D+00-0.509D+00 0.154D+01 - Gap= 0.400 Goal= None Shift= 0.000 - RMSDP=6.38D-08 MaxDP=1.27D-06 DE=-3.01D-10 OVMax= 9.13D-06 - - Cycle 13 Pass 1 IDiag 1: - E= -282.684490324272 Delta-E= -0.000000000058 Rises=F Damp=F - DIIS: error= 6.90D-08 at cycle 13 NSaved= 13. - NSaved=13 IEnMin=13 EnMin= -282.684490324272 IErMin=13 ErrMin= 6.90D-08 - ErrMax= 6.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-12 BMatP= 6.93D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.133D-07 0.444D-05-0.709D-04-0.235D-03 0.280D-03 0.520D-02 - Coeff-Com: -0.259D-02-0.225D-01 0.483D-02 0.113D+00-0.143D+00-0.369D+00 - Coeff-Com: 0.141D+01 - Coeff: -0.133D-07 0.444D-05-0.709D-04-0.235D-03 0.280D-03 0.520D-02 - Coeff: -0.259D-02-0.225D-01 0.483D-02 0.113D+00-0.143D+00-0.369D+00 - Coeff: 0.141D+01 - Gap= 0.400 Goal= None Shift= 0.000 - RMSDP=2.26D-08 MaxDP=6.08D-07 DE=-5.82D-11 OVMax= 3.37D-06 - - Cycle 14 Pass 1 IDiag 1: - E= -282.684490324282 Delta-E= -0.000000000010 Rises=F Damp=F - DIIS: error= 3.16D-08 at cycle 14 NSaved= 14. - NSaved=14 IEnMin=14 EnMin= -282.684490324282 IErMin=14 ErrMin= 3.16D-08 - ErrMax= 3.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-13 BMatP= 1.29D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.807D-06 0.175D-04 0.417D-05-0.163D-03-0.325D-03 0.102D-02 - Coeff-Com: 0.187D-02-0.492D-03-0.162D-01-0.472D-02 0.129D+00-0.128D+00 - Coeff-Com: -0.557D+00 0.157D+01 - Coeff: -0.807D-06 0.175D-04 0.417D-05-0.163D-03-0.325D-03 0.102D-02 - Coeff: 0.187D-02-0.492D-03-0.162D-01-0.472D-02 0.129D+00-0.128D+00 - Coeff: -0.557D+00 0.157D+01 - Gap= 0.400 Goal= None Shift= 0.000 - RMSDP=9.27D-09 MaxDP=1.77D-07 DE=-1.01D-11 OVMax= 1.36D-06 - - SCF Done: E(RHF) = -282.684490324 A.U. after 14 cycles - NFock= 14 Conv=0.93D-08 -V/T= 2.0014 - KE= 2.822961292118D+02 PE=-1.013783660461D+03 EE= 2.747255096895D+02 - Leave Link 502 at Mon Sep 20 08:39:55 2021, MaxMem= 1879048192 cpu: 21.2 elap: 7.4 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l508.exe) - QCSCF skips out because SCF is already converged. - Leave Link 508 at Mon Sep 20 08:39:55 2021, MaxMem= 1879048192 cpu: 0.0 elap: 0.0 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l801.exe) - ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 - ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - Largest valence mixing into a core orbital is 1.41D-04 - Largest core mixing into a valence orbital is 4.62D-05 - Range of M.O.s used for correlation: 6 220 - NBasis= 220 NAE= 20 NBE= 20 NFC= 5 NFV= 0 - NROrb= 215 NOA= 15 NOB= 15 NVA= 200 NVB= 200 - - **** Warning!!: The largest alpha MO coefficient is 0.42587085D+02 - - Leave Link 801 at Mon Sep 20 08:39:55 2021, MaxMem= 1879048192 cpu: 0.5 elap: 0.1 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l906.exe) - FulOut=F Deriv=F AODrv=F NAtomX= 10 - MMem= 0 MDisk= 15 MDiskD= 15 - W3Min= 735000 MinDsk= 1160335 NBas6D= 245 - NBas2D= 30660 NTT= 30135 LW2= 2000000 - MDV= 1878809037 MDiskM= 38302 NBas2p= 30140 - Disk-based method using OVN memory for 15 occupieds at a time. - Permanent disk used for amplitudes and integrals= 22179000 words. - Estimated scratch disk usage= 301281568 words. - IMap= 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 - Actual scratch disk usage= 226813728 words. - JobTyp=1 Pass 1: I= 1 to 15 NPSUse= 8 ParTrn=T ParDer=T DoDerP=F. - (rs|ai) integrals will be sorted in core. - Spin components of T(2) and E(2): - alpha-alpha T2 = 0.4022075036D-01 E2= -0.1294956729D+00 - alpha-beta T2 = 0.2242759921D+00 E2= -0.7687170500D+00 - beta-beta T2 = 0.4022075036D-01 E2= -0.1294956729D+00 - The integrals were generated 1 times. - ANorm= 0.1142242309D+01 - E2 = -0.1027708396D+01 EUMP2 = -0.28371219872020D+03 - Leave Link 906 at Mon Sep 20 08:40:04 2021, MaxMem= 1879048192 cpu: 59.0 elap: 7.7 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l904.exe) - - Complete Basis Set (CBS) Extrapolation: - M. R. Nyden and G. A. Petersson, JCP 75, 1843 (1981) - G. A. Petersson and M. A. Al-Laham, JCP 94, 6081 (1991) - G. A. Petersson, T. Tensfeldt, and J. A. Montgomery, JCP 94, 6091 (1991) - J. A. Montgomery, J. W. Ochterski, and G. A. Petersson, JCP 101, 5900 (1994) - - - Available Memory in CBS = 1879048192 - Minimum Number of PNO for Extrapolation = 10 - Absolute Overlaps: IRadAn = 5 - LocTrn: ILocal=3 LocCor=F DoCore=F. - GSVD: LWork= -1140 too small for GESVD, short by 4950 words or 4950 for optimal perf. - LocMO: Using population method - Initial Trace= 0.15000000D+02 Initial TraceA= 0.42885161D+01 - RMSG= 0.32200163D-08 - There are a total of 229578 grid points. - ElSum from orbitals= 19.9999993311 - E2(CBS)= -1.127609 CBS-Int= 0.032180 OIii= 8.143475 - Leave Link 904 at Mon Sep 20 08:40:14 2021, MaxMem= 1879048192 cpu: 53.7 elap: 8.3 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF Density. - - ********************************************************************** - - Orbital symmetries: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) - The electronic state is 1-A. - Alpha occ. eigenvalues -- -20.56998 -20.55311 -15.73453 -11.39741 -11.27828 - Alpha occ. eigenvalues -- -1.53247 -1.32833 -1.10470 -0.91020 -0.85405 - Alpha occ. eigenvalues -- -0.70898 -0.69260 -0.66477 -0.64432 -0.61412 - Alpha occ. eigenvalues -- -0.60785 -0.57544 -0.44592 -0.42048 -0.38071 - Alpha virt. eigenvalues -- 0.01971 0.03907 0.05183 0.05553 0.06786 - Alpha virt. eigenvalues -- 0.08318 0.11896 0.12865 0.13574 0.14103 - Alpha virt. eigenvalues -- 0.14983 0.16269 0.17372 0.18311 0.18885 - Alpha virt. eigenvalues -- 0.20049 0.21835 0.25059 0.25898 0.27615 - Alpha virt. eigenvalues -- 0.29993 0.30714 0.33367 0.34312 0.34452 - Alpha virt. eigenvalues -- 0.36406 0.37138 0.39269 0.40067 0.41469 - Alpha virt. eigenvalues -- 0.43315 0.49556 0.51761 0.52853 0.54169 - Alpha virt. eigenvalues -- 0.54756 0.57844 0.62682 0.63691 0.66380 - Alpha virt. eigenvalues -- 0.67199 0.70014 0.72597 0.72734 0.73764 - Alpha virt. eigenvalues -- 0.76999 0.81347 0.82976 0.88510 0.90850 - Alpha virt. eigenvalues -- 0.93620 0.97728 1.01600 1.06373 1.07266 - Alpha virt. eigenvalues -- 1.11318 1.14314 1.18559 1.20284 1.22241 - Alpha virt. eigenvalues -- 1.23567 1.25359 1.26689 1.29761 1.31089 - Alpha virt. eigenvalues -- 1.33112 1.34169 1.35391 1.37354 1.38113 - Alpha virt. eigenvalues -- 1.40160 1.41676 1.46281 1.48178 1.51074 - Alpha virt. eigenvalues -- 1.52636 1.53853 1.56580 1.60990 1.62272 - Alpha virt. eigenvalues -- 1.64240 1.65606 1.70006 1.75133 1.77529 - Alpha virt. eigenvalues -- 1.81799 1.83022 1.87456 1.91075 1.94714 - Alpha virt. eigenvalues -- 1.96383 2.10630 2.15629 2.23258 2.36727 - Alpha virt. eigenvalues -- 2.36949 2.45972 2.66609 2.69894 2.72864 - Alpha virt. eigenvalues -- 2.77347 2.80507 2.84573 2.90941 2.98364 - Alpha virt. eigenvalues -- 3.06495 3.07807 3.11560 3.19501 3.27331 - Alpha virt. eigenvalues -- 3.29479 3.33474 3.39730 3.41125 3.43170 - Alpha virt. eigenvalues -- 3.46758 3.51272 3.55679 3.64708 3.69743 - Alpha virt. eigenvalues -- 3.71572 3.73529 3.78215 3.84017 3.88176 - Alpha virt. eigenvalues -- 3.89352 3.97126 3.98668 4.09696 4.11318 - Alpha virt. eigenvalues -- 4.15396 4.16424 4.18757 4.21547 4.24112 - Alpha virt. eigenvalues -- 4.30453 4.37315 4.37551 4.38628 4.39865 - Alpha virt. eigenvalues -- 4.47610 4.48973 4.52142 4.53693 4.55891 - Alpha virt. eigenvalues -- 4.60853 4.66598 4.75872 4.80732 4.85620 - Alpha virt. eigenvalues -- 4.87925 4.89873 4.97374 5.07024 5.11600 - Alpha virt. eigenvalues -- 5.13495 5.19369 5.23475 5.28257 5.30661 - Alpha virt. eigenvalues -- 5.49243 5.50455 5.54929 5.57427 5.58031 - Alpha virt. eigenvalues -- 5.62110 5.63063 5.65733 5.72107 5.76297 - Alpha virt. eigenvalues -- 5.79708 5.90378 5.95807 6.02745 6.03345 - Alpha virt. eigenvalues -- 6.04300 6.08830 6.17293 6.38315 6.59450 - Alpha virt. eigenvalues -- 6.72300 7.07120 7.32838 7.32877 7.34809 - Alpha virt. eigenvalues -- 7.43690 7.53784 7.62105 7.70044 7.74172 - Alpha virt. eigenvalues -- 7.75877 7.97165 8.06984 8.32458 8.54386 - Alpha virt. eigenvalues -- 25.18745 25.51076 37.37880 51.77982 51.89272 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 O 8.377181 -0.122748 -0.061240 0.231062 -0.039082 -0.106562 - 2 N -0.122748 6.949969 0.294832 -0.053595 -0.080438 0.090694 - 3 O -0.061240 0.294832 8.000907 -0.006690 0.006241 -0.006019 - 4 C 0.231062 -0.053595 -0.006690 5.047610 -0.033468 0.368536 - 5 C -0.039082 -0.080438 0.006241 -0.033468 5.104117 -0.007070 - 6 H -0.106562 0.090694 -0.006019 0.368536 -0.007070 0.528053 - 7 H 0.024513 -0.091748 0.012080 0.405616 0.003398 -0.030885 - 8 H -0.012947 0.014094 -0.003425 -0.018732 0.414885 0.003987 - 9 H 0.008464 0.003238 0.000385 0.025781 0.343472 -0.009903 - 10 H -0.001337 -0.007299 0.000640 -0.032416 0.437466 -0.000064 - 7 8 9 10 - 1 O 0.024513 -0.012947 0.008464 -0.001337 - 2 N -0.091748 0.014094 0.003238 -0.007299 - 3 O 0.012080 -0.003425 0.000385 0.000640 - 4 C 0.405616 -0.018732 0.025781 -0.032416 - 5 C 0.003398 0.414885 0.343472 0.437466 - 6 H -0.030885 0.003987 -0.009903 -0.000064 - 7 H 0.534031 -0.008014 0.001864 -0.000294 - 8 H -0.008014 0.552589 -0.029433 -0.021335 - 9 H 0.001864 -0.029433 0.618249 -0.028293 - 10 H -0.000294 -0.021335 -0.028293 0.530879 - Mulliken charges: - 1 - 1 O -0.297302 - 2 N 0.003003 - 3 O -0.237709 - 4 C 0.066297 - 5 C -0.149520 - 6 H 0.169232 - 7 H 0.149439 - 8 H 0.108330 - 9 H 0.066176 - 10 H 0.122054 - Sum of Mulliken charges = -0.00000 - Mulliken charges with hydrogens summed into heavy atoms: - 1 - 1 O -0.297302 - 2 N 0.003003 - 3 O -0.237709 - 4 C 0.384969 - 5 C 0.147039 - Electronic spatial extent (au): = 464.5432 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -7.0224 Y= -1.1291 Z= 1.9906 Tot= 7.3858 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -31.2231 YY= -32.1815 ZZ= -26.9887 - XY= 0.3430 XZ= -0.7551 YZ= 1.2576 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= -1.0920 YY= -2.0504 ZZ= 3.1424 - XY= 0.3430 XZ= -0.7551 YZ= 1.2576 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= -19.8163 YYY= -1.0977 ZZZ= 2.3782 XYY= -3.8000 - XXY= 2.3539 XXZ= 1.1372 XZZ= -1.0397 YZZ= -0.4141 - YYZ= 1.4382 XYZ= 0.2386 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -415.6836 YYYY= -94.0934 ZZZZ= -66.5649 XXXY= 6.3673 - XXXZ= -1.9895 YYYX= -3.9087 YYYZ= 2.8107 ZZZX= -1.7915 - ZZZY= -1.6967 XXYY= -87.9780 XXZZ= -76.9187 YYZZ= -24.8569 - XXYZ= 1.2016 YYXZ= -0.4594 ZZXY= -1.8044 - N-N= 1.740775312356D+02 E-N=-1.013783660376D+03 KE= 2.822961292118D+02 - Leave Link 601 at Mon Sep 20 08:40:14 2021, MaxMem= 1879048192 cpu: 0.3 elap: 0.1 - (Enter /home/gridsan/groups/GRPAPI/Software/g16/l9999.exe) - - Test job not archived. - 1\1\GINC-D-9-10-2\SP\RMP2-FC\CBSB3\C2H5N1O2\ALONGD\20-Sep-2021\0\\#P G - eom=AllCheck Guess=TCheck SCRF=Check Test MP2/CBSB3 CBSExtrap=(NMin=10 - ,MinPop)\\TS20\\0,1\O,0,1.1388240131,-0.2067312772,-1.2365946222\N,0,1 - .4592824458,-0.4940284394,-0.0186760428\O,0,2.5145936826,-1.027296993, - 0.1807208734\C,0,-0.0590058102,0.8950684711,0.0912499449\C,0,-1.282500 - 8528,0.0691705243,0.2081665502\H,0,-0.0160682992,1.6110938181,-0.71872 - 4787\H,0,0.4003994646,1.2407854835,1.0084961389\H,0,-1.1786533748,-0.7 - 119822966,0.9602704257\H,0,-2.0968534958,0.7412466829,0.5205958889\H,0 - ,-1.5568277733,-0.3712489738,-0.7490763701\\Version=ES64L-G16RevB.01\S - tate=1-A\HF=-282.6844903\MP2=-283.7121987\E2(CBS)=-1.1276094\CBS-Int=- - 1.0954291\OIii=8.1434748\RMSD=9.270e-09\PG=C01 [X(C2H5N1O2)]\\@ - - - GARLIC THEN HAVE POWER TO SAVE FROM DEATH - BEAR WITH IT THOUGH IT MAKETH UNSAVORY BREATH, - AND SCORN NOT GARLIC LIKE SOME THAT THINK - IT ONLY MAKETH MEN WINK AND DRINK AND STINK. - -- SIR JOHN HARRINGTON, - "THE ENGLISHMAN'S DOCTOR", 1609 - Diagonal vibrational polarizability: - 0.0000000 0.0000000 0.0000000 - 1 imaginary frequencies ignored. - - Complete Basis Set (CBS) Extrapolation: - M. R. Nyden and G. A. Petersson, JCP 75, 1843 (1981) - G. A. Petersson and M. A. Al-Laham, JCP 94, 6081 (1991) - G. A. Petersson, T. Tensfeldt, and J. A. Montgomery, JCP 94, 6091 (1991) - J. A. Montgomery, J. W. Ochterski, and G. A. Petersson, JCP 101, 5900 (1994) - - Temperature= 298.150000 Pressure= 1.000000 - E(ZPE)= 0.072623 E(Thermal)= 0.078657 - E(SCF)= -282.684490 DE(MP2)= -1.027708 - DE(CBS)= -0.099901 DE(MP34)= -0.030782 - DE(CCSD)= -0.034546 DE(Int)= 0.032180 - DE(Empirical)= -0.047151 - CBS-QB3 (0 K)= -283.819775 CBS-QB3 Energy= -283.813741 - CBS-QB3 Enthalpy= -283.812797 CBS-QB3 Free Energy= -283.849484 - - Test job not archived. - 1\1\GINC-D-9-10-2\Mixed\CBS-QB3\CBS-QB3\C2H5N1O2\ALONGD\20-Sep-2021\0\ - \#P opt=(ts, calcfc, noeigentest, maxcycles=100, tight, maxstep=5) gue - ss=read cbs-qb3 scf=(tight, direct) integral=(grid=ultrafine, Acc2E=12 - ) IOp(2/9=2000) scf=xqc\\TS20\\0,1\O,0,1.1388240131,-0.2067312772,-1.2 - 365946222\N,0,1.4592824458,-0.4940284394,-0.0186760428\O,0,2.514593682 - 6,-1.027296993,0.1807208734\C,0,-0.0590058102,0.8950684711,0.091249944 - 9\C,0,-1.2825008528,0.0691705243,0.2081665502\H,0,-0.0160682992,1.6110 - 938181,-0.718724787\H,0,0.4003994646,1.2407854835,1.0084961389\H,0,-1. - 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From a3796ee8f69a322dcd3b1391cfe42f221f92933e Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Mon, 7 Oct 2024 13:00:39 +0300 Subject: [PATCH 16/27] Implement the NMD check in TS check --- arc/checks/ts.py | 101 ++++++++--------------------------------------- 1 file changed, 16 insertions(+), 85 deletions(-) diff --git a/arc/checks/ts.py b/arc/checks/ts.py index 1d048792eb..ea2435dfb3 100644 --- a/arc/checks/ts.py +++ b/arc/checks/ts.py @@ -8,8 +8,8 @@ import numpy as np from typing import TYPE_CHECKING, List, Optional, Tuple, Union -import arc.rmgdb as rmgdb from arc import parser +from arc.checks.nmd import analyze_ts_normal_mode_displacement from arc.common import (ARC_PATH, convert_list_index_0_to_1, extremum_list, @@ -19,10 +19,7 @@ sum_list_entries, ) from arc.imports import settings -from arc.species.converter import check_xyz_dict, displace_xyz, xyz_to_dmat -from arc.mapping.engine import (get_atom_indices_of_labeled_atoms_in_an_rmg_reaction, - get_rmg_reactions_from_arc_reaction, - ) +from arc.species.converter import check_xyz_dict, xyz_to_dmat from arc.statmech.factory import statmech_factory if TYPE_CHECKING: @@ -74,9 +71,8 @@ def check_ts(reaction: 'ARCReaction', """ checks = checks or list() for entry in checks: - if entry not in ['energy', 'freq', 'IRC', 'rotors']: - raise ValueError(f"Requested checks could be 'energy', 'freq', 'IRC', or 'rotors', got:\n{checks}") - + if entry not in ['energy', 'NMD', 'IRC', 'rotors']: + raise ValueError(f"Requested checks could be 'energy', 'IRC', 'NMD', or 'rotors', got:\n{checks}") if 'energy' in checks: if not reaction.ts_species.ts_checks['E0']: rxn_copy = compute_rxn_e0(reaction=reaction, @@ -91,14 +87,10 @@ def check_ts(reaction: 'ARCReaction', if reaction.ts_species.ts_checks['E0'] is None and not reaction.ts_species.ts_checks['e_elect']: check_rxn_e_elect(reaction=reaction, verbose=verbose) - if 'freq' in checks or (not reaction.ts_species.ts_checks['NMD'] and job is not None): - try: - check_normal_mode_displacement(reaction, job=job) - except (ValueError, KeyError) as e: - logger.error(f'Could not check normal mode displacement, got: \n{e}') - reaction.ts_species.ts_checks['NMD'] = True + if 'NMD' in checks and not reaction.ts_species.ts_checks['NMD']: + check_normal_mode_displacement(reaction, job=job) if skip_nmd and not reaction.ts_species.ts_checks['NMD']: - logger.warning(f'Skipping normal mode displacement check for TS {reaction.ts_species.label}') + logger.warning(f'Skipping failed normal mode displacement check for TS {reaction.ts_species.label}') reaction.ts_species.ts_checks['NMD'] = True if 'rotors' in checks or (ts_passed_checks(species=reaction.ts_species, exemptions=['E0', 'warnings', 'IRC']) @@ -289,7 +281,7 @@ def report_ts_and_wells_energy(r_e: float, def check_normal_mode_displacement(reaction: 'ARCReaction', job: Optional['JobAdapter'], - amplitudes: Optional[Union[float, List[float]]] = None, + amplitude: Optional[Union[float, list]] = None, ): """ Check the normal mode displacement by identifying bonds that break and form @@ -298,75 +290,14 @@ def check_normal_mode_displacement(reaction: 'ARCReaction', Args: reaction (ARCReaction): The reaction for which the TS is checked. job (JobAdapter): The frequency job object instance. - amplitudes (Union[float, List[float]], optional): The factor(s) multiplication for the displacement. - """ - if job is None: - return - if reaction.family is None: - rmgdb.determine_family(reaction) - amplitudes = amplitudes or [0.1, 0.2, 0.4, 0.6, 0.8, 1] - amplitudes = [amplitudes] if isinstance(amplitudes, float) else amplitudes - reaction.ts_species.ts_checks['NMD'] = False - rmg_reactions = get_rmg_reactions_from_arc_reaction(arc_reaction=reaction) or list() - freqs, normal_modes_disp = parser.parse_normal_mode_displacement(path=job.local_path_to_output_file, raise_error=False) - if not len(normal_modes_disp): - return - largest_neg_freq_idx = get_index_of_abs_largest_neg_freq(freqs) - bond_lone_hs = any(len(spc.mol.atoms) == 2 and spc.mol.atoms[0].element.symbol == 'H' - and spc.mol.atoms[0].element.symbol == 'H' for spc in reaction.r_species + reaction.p_species) - # bond_lone_hs = False - xyz = parser.parse_xyz_from_file(job.local_path_to_output_file) - if not xyz['coords']: - xyz = reaction.ts_species.get_xyz() - - done = False - for amplitude in amplitudes: - xyz_1, xyz_2 = displace_xyz(xyz=xyz, displacement=normal_modes_disp[largest_neg_freq_idx], amplitude=amplitude) - dmat_1, dmat_2 = xyz_to_dmat(xyz_1), xyz_to_dmat(xyz_2) - dmat_bonds_1 = get_bonds_from_dmat(dmat=dmat_1, - elements=xyz_1['symbols'], - tolerance=1.5, - bond_lone_hydrogens=bond_lone_hs) - dmat_bonds_2 = get_bonds_from_dmat(dmat=dmat_2, - elements=xyz_2['symbols'], - tolerance=1.5, - bond_lone_hydrogens=bond_lone_hs) - got_expected_changing_bonds = False - for i, rmg_reaction in enumerate(rmg_reactions): - r_label_dict = get_atom_indices_of_labeled_atoms_in_an_rmg_reaction(arc_reaction=reaction, - rmg_reaction=rmg_reaction)[0] - if r_label_dict is None: - continue - expected_breaking_bonds, expected_forming_bonds = reaction.get_expected_changing_bonds(r_label_dict=r_label_dict) - if expected_breaking_bonds is None or expected_forming_bonds is None: - continue - got_expected_changing_bonds = True - breaking = [determine_changing_bond(bond, dmat_bonds_1, dmat_bonds_2) for bond in expected_breaking_bonds] - forming = [determine_changing_bond(bond, dmat_bonds_1, dmat_bonds_2) for bond in expected_forming_bonds] - if len(breaking) and len(forming) \ - and not any(entry is None for entry in breaking) and not any(entry is None for entry in forming) \ - and all(entry == breaking[0] for entry in breaking) and all(entry == forming[0] for entry in forming) \ - and breaking[0] != forming[0]: - reaction.ts_species.ts_checks['NMD'] = True - done = True - break - if not got_expected_changing_bonds and not reaction.ts_species.ts_checks['NMD']: - reaction.ts_species.ts_checks['warnings'] += 'Could not compare normal mode displacement to expected ' \ - 'breaking/forming bonds due to a missing RMG template; ' - reaction.ts_species.ts_checks['NMD'] = True - break - if not len(rmg_reactions): - # Just check that some bonds break/form, and that this is not a torsional saddle point. - warning = f'Cannot check normal mode displacement for reaction {reaction} since a corresponding ' \ - f'RMG template could not be generated' - logger.warning(warning) - reaction.ts_species.ts_checks['warnings'] += warning + '; ' - if any(bond not in dmat_bonds_2 for bond in dmat_bonds_1) \ - or any(bond not in dmat_bonds_1 for bond in dmat_bonds_2): - reaction.ts_species.ts_checks['NMD'] = True - break - if done: - break + amplitude (Union[float, list]): The amplitude of the normal mode displacement motion to check. + If a list, all possible results are returned. + """ + amplitude = amplitude or 0.25 + reaction.ts_species.ts_checks['NMD'] = analyze_ts_normal_mode_displacement(reaction=reaction, + job=job, + amplitude=amplitude, + ) def determine_changing_bond(bond: Tuple[int, ...], From eb2c17d8ffca28d27cdf9cd3a01bb835a353b805 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Sat, 19 Oct 2024 12:02:52 +0300 Subject: [PATCH 17/27] Tests: Adaptations to reaction tests deleted a redundant test and minor modifications --- arc/reaction_test.py | 96 ++++++++++++++++---------------------------- 1 file changed, 34 insertions(+), 62 deletions(-) diff --git a/arc/reaction_test.py b/arc/reaction_test.py index 0337cd4a4a..cb6bed2a94 100644 --- a/arc/reaction_test.py +++ b/arc/reaction_test.py @@ -673,7 +673,6 @@ def test_get_number_of_atoms_in_reaction_zone(self): def test_get_atom_map(self): """Test getting an atom map for a reaction""" - # 1. trivial unimolecular: H2O <=> H2O h2o_xyz_1 = {'symbols': ('O', 'H', 'H'), 'isotopes': (16, 1, 1), 'coords': ((-0.0003283189391273643, 0.39781490416473486, 0.0), @@ -989,35 +988,39 @@ def test_get_atom_map(self): self.assertTrue(check_atom_map(rxn)) # intra_NO2_ONO_conversion: C2H5NO2 <=> C2H5ONO - c6h5_xyz = {'coords': ((1.8953828083622057, 0.8695975650550358, 0.6461465212661076), - (1.3601473931706598, -0.04212583715410005, 0.0034200061443233247), - (1.8529583069008781, -0.6310931351538215, -0.9666668585141432), - (-0.010154355673379136, -0.4652844276756663, 0.43320585211058743), - (-1.0281604639422022, 0.36855062612122236, -0.3158851121891869), - (-0.11071296591935365, -1.5314728469286516, 0.20909234121344752), - (-0.07635985361458197, -0.31625218083177237, 1.5151037167736001), - (-2.042322710601489, 0.08102183703582924, -0.021667016484293297), - (-0.9033569412063314, 1.436005790671757, -0.10388682333330314), - (-0.937421217476434, 0.23105260886017234, -1.3988626269871478)), - 'isotopes': (16, 14, 16, 12, 12, 1, 1, 1, 1, 1), - 'symbols': ('O', 'N', 'O', 'C', 'C', 'H', 'H', 'H', 'H', 'H')} - c7h5o_xyz = {'coords': ((-1.3334725178745668, 0.2849178019354427, 0.4149005134933577), - (-0.08765353373275289, 0.24941420749682627, -0.4497882845360618), - (1.0488580188184402, 0.3986394744609146, 0.39515448276833964), - (2.2292240798482883, 0.36629637181188207, -0.4124684043339001), - (3.2413605054484185, 0.4928521621538312, 0.283008378837631), - (-1.3088339518827734, -0.5173661350567303, 1.1597967522753032), - (-2.23462275856269, 0.17332354052924734, -0.19455307765792382), - (-1.393828440234405, 1.2294860794610234, 0.9656140588162426), - (-0.12370667081323389, 1.0672740524773998, -1.1795070012935482), - (-0.037324731014725374, -0.7080479312151163, -0.9821574183694773)), - 'isotopes': (12, 12, 16, 14, 16, 1, 1, 1, 1, 1), - 'symbols': ('C', 'C', 'O', 'N', 'O', 'H', 'H', 'H', 'H', 'H')} - r_1 = ARCSpecies(label='C2H5NO2', smiles='[O-][N+](=O)CC', xyz=c6h5_xyz) - p_1 = ARCSpecies(label='C2H5ONO', smiles='CCON=O', xyz=c7h5o_xyz) + # atom map: [2/4, 3, 2/4, 1, 0, 8, 9, 6, 5, 7] + c2h5no2_xyz = {'coords': ((1.8953828083622057, 0.8695975650550358, 0.6461465212661076), + (1.3601473931706598, -0.04212583715410005, 0.0034200061443233247), + (1.8529583069008781, -0.6310931351538215, -0.9666668585141432), + (-0.010154355673379136, -0.4652844276756663, 0.43320585211058743), + (-1.0281604639422022, 0.36855062612122236, -0.3158851121891869), + (-0.11071296591935365, -1.5314728469286516, 0.20909234121344752), + (-0.07635985361458197, -0.31625218083177237, 1.5151037167736001), + (-2.042322710601489, 0.08102183703582924, -0.021667016484293297), + (-0.9033569412063314, 1.436005790671757, -0.10388682333330314), + (-0.937421217476434, 0.23105260886017234, -1.3988626269871478)), + 'isotopes': (16, 14, 16, 12, 12, 1, 1, 1, 1, 1), + 'symbols': ('O', 'N', 'O', 'C', 'C', 'H', 'H', 'H', 'H', 'H')} + c2h5ono_xyz = {'coords': ((-1.3334725178745668, 0.2849178019354427, 0.4149005134933577), + (-0.08765353373275289, 0.24941420749682627, -0.4497882845360618), + (1.0488580188184402, 0.3986394744609146, 0.39515448276833964), + (2.2292240798482883, 0.36629637181188207, -0.4124684043339001), + (3.2413605054484185, 0.4928521621538312, 0.283008378837631), + (-1.3088339518827734, -0.5173661350567303, 1.1597967522753032), + (-2.23462275856269, 0.17332354052924734, -0.19455307765792382), + (-1.393828440234405, 1.2294860794610234, 0.9656140588162426), + (-0.12370667081323389, 1.0672740524773998, -1.1795070012935482), + (-0.037324731014725374, -0.7080479312151163, -0.9821574183694773)), + 'isotopes': (12, 12, 16, 14, 16, 1, 1, 1, 1, 1), + 'symbols': ('C', 'C', 'O', 'N', 'O', 'H', 'H', 'H', 'H', 'H')} + r_1 = ARCSpecies(label='C2H5NO2', smiles='[O-][N+](=O)CC', xyz=c2h5no2_xyz) + p_1 = ARCSpecies(label='C2H5ONO', smiles='CCON=O', xyz=c2h5ono_xyz) rxn = ARCReaction(reactants=['C2H5NO2'], products=['C2H5ONO'], r_species=[r_1], p_species=[p_1]) - self.assertEqual(rxn.atom_map, [4, 3, 2, 1, 0, 8, 9, 6, 5, 7]) + self.assertIn(rxn.atom_map[0], [2, 4]) + self.assertEqual(rxn.atom_map[1], 3) + self.assertIn(rxn.atom_map[2], [2, 4]) + self.assertEqual(rxn.atom_map[3: 8], [1, 0, 8, 9, 6]) self.assertTrue(check_atom_map(rxn)) # Disproportionation: C4H7 + O2 <=> HO2 + C4H6 @@ -1186,40 +1189,7 @@ def test_get_atom_map(self): self.assertEqual(rxn.atom_map, [1, 4, 2, 0, 5, 3, 10, 9, 8, 7, 6, 11]) self.assertTrue(check_atom_map(rxn)) - # intra_NO2_ONO_conversion: C2H5NO2 <=> C2H5ONO - c6h5_xyz = {'coords': ((1.8953828083622057, 0.8695975650550358, 0.6461465212661076), - (1.3601473931706598, -0.04212583715410005, 0.0034200061443233247), - (1.8529583069008781, -0.6310931351538215, -0.9666668585141432), - (-0.010154355673379136, -0.4652844276756663, 0.43320585211058743), - (-1.0281604639422022, 0.36855062612122236, -0.3158851121891869), - (-0.11071296591935365, -1.5314728469286516, 0.20909234121344752), - (-0.07635985361458197, -0.31625218083177237, 1.5151037167736001), - (-2.042322710601489, 0.08102183703582924, -0.021667016484293297), - (-0.9033569412063314, 1.436005790671757, -0.10388682333330314), - (-0.937421217476434, 0.23105260886017234, -1.3988626269871478)), - 'isotopes': (16, 14, 16, 12, 12, 1, 1, 1, 1, 1), - 'symbols': ('O', 'N', 'O', 'C', 'C', 'H', 'H', 'H', 'H', 'H')} - c7h5o_xyz = {'coords': ((-1.3334725178745668, 0.2849178019354427, 0.4149005134933577), - (-0.08765353373275289, 0.24941420749682627, -0.4497882845360618), - (1.0488580188184402, 0.3986394744609146, 0.39515448276833964), - (2.2292240798482883, 0.36629637181188207, -0.4124684043339001), - (3.2413605054484185, 0.4928521621538312, 0.283008378837631), - (-1.3088339518827734, -0.5173661350567303, 1.1597967522753032), - (-2.23462275856269, 0.17332354052924734, -0.19455307765792382), - (-1.393828440234405, 1.2294860794610234, 0.9656140588162426), - (-0.12370667081323389, 1.0672740524773998, -1.1795070012935482), - (-0.037324731014725374, -0.7080479312151163, -0.9821574183694773)), - 'isotopes': (12, 12, 16, 14, 16, 1, 1, 1, 1, 1), - 'symbols': ('C', 'C', 'O', 'N', 'O', 'H', 'H', 'H', 'H', 'H')} - r_1 = ARCSpecies(label='C2H5NO2', smiles='[O-][N+](=O)CC', xyz=c6h5_xyz) - p_1 = ARCSpecies(label='C2H5ONO', smiles='CCON=O', xyz=c7h5o_xyz) - rxn = ARCReaction(reactants=['C2H5NO2'], products=['C2H5ONO'], - r_species=[r_1], p_species=[p_1]) - self.assertEqual(rxn.atom_map, [4, 3, 2, 1, 0, 8, 9, 6, 5, 7]) - self.assertTrue(check_atom_map(rxn)) - # 1,2-Birad_to_alkene: SO2(T) => SO2(S) - # This test fails due to a problem in xyz perception of SO2(T). so2_t_xyz = {'coords': ((0.02724478716956233, 0.6093829407458188, 0.0), (-1.3946381818031768, -0.24294788636871906, 0.0), (1.3673933946336125, -0.36643505437710233, 0.0)), @@ -1234,6 +1204,7 @@ def test_get_atom_map(self): rxn = ARCReaction(reactants=['SO2(T)'], products=['SO2(S)'], r_species=[r_1], p_species=[p_1]) self.assertEqual(rxn.atom_map[0], 1) self.assertTrue(check_atom_map(rxn)) + # F[C]F + [CH3] <=> F[C](F)C r1_xyz = {'symbols': ('F', 'C', 'F'), 'isotopes': (19, 12, 19), @@ -1393,6 +1364,7 @@ def test_get_atom_map(self): self.assertTrue(check_atom_map(rxn_rev)) # Diels_alder_addition: C5H8 + C6H10 <=> C11H18 + # This test takes ~20 min, we should see how to make the code more efficient c5h8_xyz = {'coords': ((2.388426506127341, -0.6020682478448856, -0.8986239521455471), (1.396815470095451, 0.2559764141247285, -0.632876393172657), (0.15313289103802616, -0.14573699483201027, -0.021031021618524288), @@ -1592,7 +1564,7 @@ def test_get_atom_map(self): self.assertIn(tuple(atom_map[3:5]+[atom_map[-1]]), permutations([3, 4, 5])) self.assertEqual(atom_map[5], 6) - # Same species in products + # Same species in products rxn = ARCReaction(r_species=[ARCSpecies(label="r", smiles = 'C=C[CH]CC[CH]C=C')], p_species=[ARCSpecies(label="p1", smiles= 'C=CC=C'), ARCSpecies(label="p2", smiles= 'C=CC=C')]) From 7f57201bb1f25514c7d68a1512919a6012aa4260 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Sun, 13 Oct 2024 10:23:23 +0300 Subject: [PATCH 18/27] Check NMD in scheduler Use the correct key --- arc/scheduler.py | 28 +++++++++++++++++++--------- 1 file changed, 19 insertions(+), 9 deletions(-) diff --git a/arc/scheduler.py b/arc/scheduler.py index dbaef49b1c..15912c9b07 100644 --- a/arc/scheduler.py +++ b/arc/scheduler.py @@ -1877,7 +1877,10 @@ def process_conformers(self, label): try: b_mol = molecules_from_xyz(self.species_dict[label].initial_xyz, multiplicity=self.species_dict[label].multiplicity, - charge=self.species_dict[label].charge)[1] + charge=self.species_dict[label].charge, + original_molecule=self.species_dict[label].mol, + numer_of_radicals=self.species_dict[label].number_of_radicals, + )[1] except SanitizationError: b_mol = None if self.allow_nonisomorphic_2d or self.species_dict[label].charge: @@ -2038,9 +2041,12 @@ def determine_most_stable_conformer(self, label): if self.species_dict[label].mol is not None: for i, xyz in enumerate(xyzs): try: - b_mol = molecules_from_xyz(xyz, + b_mol = molecules_from_xyz(xyz=xyz, multiplicity=self.species_dict[label].multiplicity, - charge=self.species_dict[label].charge)[1] + charge=self.species_dict[label].charge, + original_molecule=self.species_dict[label].mol, + numer_of_radicals=self.species_dict[label].number_of_radicals, + )[1] except SanitizationError: b_mol = None if b_mol is not None: @@ -2071,9 +2077,12 @@ def determine_most_stable_conformer(self, label): self.species_dict[label].conf_is_isomorphic = True else: if energies[i] is not None: - mol = molecules_from_xyz(xyzs[0], + mol = molecules_from_xyz(xyz=xyzs[0], multiplicity=self.species_dict[label].multiplicity, - charge=self.species_dict[label].charge)[1] + charge=self.species_dict[label].charge, + original_molecule=self.species_dict[label].mol, + numer_of_radicals=self.species_dict[label].number_of_radicals, + )[1] smiles_1 = self.species_dict[label].mol.copy(deep=True).to_smiles() \ if self.species_dict[label].mol is not None else '' smiles_2 = mol.copy(deep=True).to_smiles() \ @@ -2110,7 +2119,10 @@ def determine_most_stable_conformer(self, label): try: b_mol = molecules_from_xyz(xyz, multiplicity=self.species_dict[label].multiplicity, - charge=self.species_dict[label].charge)[1] + charge=self.species_dict[label].charge, + original_molecule=self.species_dict[label].mol, + numer_of_radicals=self.species_dict[label].number_of_radicals, + )[1] smiles_list.append(b_mol.copy(deep=True).to_smiles()) except (SanitizationError, AttributeError): smiles_list.append('Could not perceive molecule') @@ -2486,7 +2498,7 @@ def check_freq_job(self, if self.species_dict[label].rxn_index in self.rxn_dict.keys(): check_ts(reaction=self.rxn_dict[self.species_dict[label].rxn_index], job=job, - checks=['freq'], + checks=['NMD'], skip_nmd=self.skip_nmd, ) if self.species_dict[label].ts_checks['NMD'] is False: @@ -2587,9 +2599,7 @@ def check_negative_freq(self, before_optimization=False, ) if not self.testing: - # Update restart dictionary and save the yaml restart file: self.save_restart_dict() - # Set the ts_checks attribute of the TS species: self.species_dict[label].ts_checks['freq'] = True return True From 2b9c41fca66e487979079cc611d5e061af7d2e03 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Sat, 19 Oct 2024 15:54:30 +0300 Subject: [PATCH 19/27] Tests: Adaptation to Scheduler tests --- arc/scheduler_test.py | 9 ++------- 1 file changed, 2 insertions(+), 7 deletions(-) diff --git a/arc/scheduler_test.py b/arc/scheduler_test.py index 7e08bba031..f01d3d7fe8 100644 --- a/arc/scheduler_test.py +++ b/arc/scheduler_test.py @@ -695,13 +695,8 @@ def test_check_rxn_e0_by_spc(self): 'arc_project_for_testing_delete_after_usage6'), ) job_1.local_path_to_output_file = os.path.join(ARC_PATH, 'arc', 'testing', 'freq', 'TS_nC3H7-iC3H7.out') - check_ts(reaction=rxn, verbose=True, job=job_1, checks=['freq']) - self.assertEqual(rxn.ts_species.ts_checks, - {'E0': None, 'e_elect': True, 'IRC': None, 'freq': True, 'NMD': True, 'warnings': ''}) - - sched.check_rxn_e0_by_spc('TS0') - self.assertEqual(rxn.ts_species.ts_checks, - {'E0': True, 'e_elect': True, 'IRC': None, 'freq': True, 'NMD': True, 'warnings': ''}) + check_ts(reaction=rxn, verbose=True, job=job_1, checks=['NMD']) + self.assertEqual(rxn.ts_species.ts_checks, {'E0': None, 'e_elect': True, 'IRC': None, 'freq': True, 'NMD': False, 'warnings': ''}) def test_save_e_elect(self): """Test the save_e_elect() method.""" From d880a010f7e57684b757587c4068513fb697f3e9 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Thu, 10 Oct 2024 15:32:02 +0300 Subject: [PATCH 20/27] Added `original_mol` to converter molecules_from_xyz() To use if perception of b_mol is problematic Also added number_of_radicals to converter molecules_from_xyz() --- arc/species/converter.py | 35 ++++++++++++++++++++++++----------- 1 file changed, 24 insertions(+), 11 deletions(-) diff --git a/arc/species/converter.py b/arc/species/converter.py index 50718e9487..49820b45b3 100644 --- a/arc/species/converter.py +++ b/arc/species/converter.py @@ -1361,6 +1361,8 @@ def elementize(atom): def molecules_from_xyz(xyz: Optional[Union[dict, str]], multiplicity: Optional[int] = None, charge: int = 0, + original_molecule: Optional[Molecule] = None, + numer_of_radicals: Optional[int] = None, ) -> Tuple[Optional[Molecule], Optional[Molecule]]: """ Creating RMG:Molecule objects from xyz with correct atom labeling. @@ -1371,6 +1373,8 @@ def molecules_from_xyz(xyz: Optional[Union[dict, str]], xyz (dict): The ARC dict format xyz coordinates of the species. multiplicity (int, optional): The species spin multiplicity. charge (int, optional): The species net charge. + original_molecule (Molecule, optional): An RMG Molecule object to use as a reference for atom order. + numer_of_radicals (int, optional): The number of radicals in the species. Returns: Tuple[Optional[Molecule], Optional[Molecule]] - The respective Molecule object with only single bonds. @@ -1437,10 +1441,17 @@ def molecules_from_xyz(xyz: Optional[Union[dict, str]], f'following error:\n{e}') for mol in [mol_s1_updated, mol_bo]: - if mol is not None and mol.multiplicity == 1: + if mol is not None and mol.multiplicity == 1 and not numer_of_radicals: for atom in mol.atoms: atom.radical_electrons = 0 + if mol_bo is None and mol_s1_updated is not None and original_molecule is not None: + try: + mol_bo = add_bond_order_to_s_mol(mol_s1_updated, original_molecule) + except SanitizationError: + logger.warning(f'Could not add bond orders to {mol_s1_updated.copy(deep=True).to_smiles()}!') + return mol_s1_updated, None + return mol_s1_updated, mol_bo @@ -1631,7 +1642,7 @@ def order_atoms(ref_mol, mol): TypeError: If ``mol`` has a wrong type. """ if not isinstance(mol, Molecule): - raise TypeError(f'expected mol to be a Molecule instance, got {mol} which is a {type(mol)}.') + raise TypeError(f'Expected mol to be a Molecule instance, got {mol} which is a {type(mol)}.') if ref_mol is not None and mol is not None: ref_mol_is_iso_copy = ref_mol.copy(deep=True) mol_is_iso_copy = mol.copy(deep=True) @@ -1663,7 +1674,9 @@ def order_atoms(ref_mol, mol): raise SanitizationError('Could not map non isomorphic molecules') -def update_molecule(mol, to_single_bonds=False): +def update_molecule(mol: Molecule, + to_single_bonds: bool=False, + ) -> Optional[Molecule]: """ Updates the molecule, useful for isomorphism comparison. @@ -1672,21 +1685,21 @@ def update_molecule(mol, to_single_bonds=False): to_single_bonds (bool, optional): Whether to convert all bonds to single bonds. ``True`` to convert. Returns: - Molecule: The updated molecule. + Optional[Molecule]: The updated molecule. """ new_mol = Molecule() try: atoms = mol.atoms except AttributeError: return None - atom_mapping = dict() + new_atoms_dict = dict() for atom in atoms: - new_atom = new_mol.add_atom(Atom(atom.element)) - atom_mapping[atom] = new_atom - for atom1 in atoms: - for atom2 in atom1.bonds.keys(): - bond_order = 1.0 if to_single_bonds else atom1.bonds[atom2].get_order_num() - bond = Bond(atom_mapping[atom1], atom_mapping[atom2], bond_order) + new_atom = new_mol.add_atom(Atom(element=atom.element)) + new_atoms_dict[atom] = new_atom + for atom_1 in atoms: + for atom_2 in atom_1.bonds.keys(): + bond_order = 1.0 if to_single_bonds else atom_1.bonds[atom_2].get_order_num() + bond = Bond(new_atoms_dict[atom_1], new_atoms_dict[atom_2], bond_order) new_mol.add_bond(bond) try: new_mol.update_atomtypes(raise_exception=False) From c7ce1fcda54238e0b7e905a232a89e832dba0b4d Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Thu, 10 Oct 2024 15:32:39 +0300 Subject: [PATCH 21/27] Tests: original mol in converter.molecules_from_xyz() --- arc/species/converter_test.py | 22 ++++++++++++++++++++++ 1 file changed, 22 insertions(+) diff --git a/arc/species/converter_test.py b/arc/species/converter_test.py index 9b302e7272..da732c292c 100644 --- a/arc/species/converter_test.py +++ b/arc/species/converter_test.py @@ -3370,6 +3370,28 @@ def test_molecules_from_xyz(self): self.assertEqual(b_mol.multiplicity, 1) self.assertFalse(any(atom.radical_electrons for atom in b_mol.atoms)) + c2h5no2_xyz = """O 0.62193295 1.59121319 -0.58381518 + N 0.43574593 0.41740669 0.07732982 + O 1.34135576 -0.35713755 0.18815532 + C -0.87783860 0.10001361 0.65582554 + C -1.73002357 -0.64880063 -0.38564362 + H -1.37248469 1.00642547 0.93625873 + H -0.74723653 -0.51714586 1.52009245 + H -1.23537748 -1.55521250 -0.66607681 + H -2.68617014 -0.87982825 0.03543830 + H -1.86062564 -0.03164117 -1.24991054""" + original_molecule = Molecule(smiles='CC[N+](=O)[O-]') + s_mol, b_mol = converter.molecules_from_xyz(converter.str_to_xyz(c2h5no2_xyz), + multiplicity=1, + charge=0, + original_molecule=original_molecule, + ) + self.assertEqual(s_mol.get_net_charge(), 0) + self.assertEqual(b_mol.get_net_charge(), 0) + self.assertIn('[N+]', b_mol.to_smiles()) + self.assertIn('[O-]', b_mol.to_smiles()) + self.assertIn('=O', b_mol.to_smiles()) + def test_unsorted_xyz_mol_from_xyz(self): """Test atom order conservation when xyz isn't sorted with heavy atoms first""" n3h5 = ARCSpecies(label='N3H5', xyz=self.xyz8['str'], smiles='NNN') From 5c81e0a14b3873822cdeca6f9697cd1257dd28a8 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Sat, 19 Oct 2024 11:58:47 +0300 Subject: [PATCH 22/27] Tests: create NO2 to ONO perception test an individual tst and a minor efficiency improvement --- arc/species/converter_test.py | 11 ++++++++--- 1 file changed, 8 insertions(+), 3 deletions(-) diff --git a/arc/species/converter_test.py b/arc/species/converter_test.py index da732c292c..531bd07a7f 100644 --- a/arc/species/converter_test.py +++ b/arc/species/converter_test.py @@ -3370,6 +3370,7 @@ def test_molecules_from_xyz(self): self.assertEqual(b_mol.multiplicity, 1) self.assertFalse(any(atom.radical_electrons for atom in b_mol.atoms)) + def test_ono_xyz(self): c2h5no2_xyz = """O 0.62193295 1.59121319 -0.58381518 N 0.43574593 0.41740669 0.07732982 O 1.34135576 -0.35713755 0.18815532 @@ -3388,9 +3389,12 @@ def test_molecules_from_xyz(self): ) self.assertEqual(s_mol.get_net_charge(), 0) self.assertEqual(b_mol.get_net_charge(), 0) - self.assertIn('[N+]', b_mol.to_smiles()) - self.assertIn('[O-]', b_mol.to_smiles()) - self.assertIn('=O', b_mol.to_smiles()) + smiles = b_mol.copy(deep=True).to_smiles() + self.assertIn('[N+]', smiles) + self.assertIn('[O-]', smiles) + self.assertIn('=O', smiles) + self.assertEqual([atom.element.symbol for atom in s_mol.atoms], ['O', 'N', 'O', 'C', 'C', 'H', 'H', 'H', 'H', 'H']) + self.assertEqual([atom.element.symbol for atom in b_mol.atoms], ['O', 'N', 'O', 'C', 'C', 'H', 'H', 'H', 'H', 'H']) def test_unsorted_xyz_mol_from_xyz(self): """Test atom order conservation when xyz isn't sorted with heavy atoms first""" @@ -3631,6 +3635,7 @@ def test_xyz_to_smiles(self): self.assertEqual(mol16.to_smiles(), '[O]N=C') self.assertEqual(mol17.to_smiles(), '[O-][S+](=O)(O)O') self.assertEqual(mol18.to_smiles(), 'O=S(=O)=O') + self.assertEqual([atom.element.symbol for atom in mol19.atoms], ['N', 'N', 'C', 'C', 'C', 'H', 'H', 'H']) self.assertEqual(mol19.to_adjacency_list(), """multiplicity 2 1 N u1 p1 c0 {4,S} {5,S} 2 N u0 p1 c0 {3,S} {5,D} From 545dfd42fd94469984200d0c7fd9c2b432c49c1c Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Thu, 10 Oct 2024 15:33:24 +0300 Subject: [PATCH 23/27] Send original_molecule in Species when calling molecules_from_xyz() --- arc/species/species.py | 26 ++++++++++++++++++++++---- 1 file changed, 22 insertions(+), 4 deletions(-) diff --git a/arc/species/species.py b/arc/species/species.py index 91db9f9ab8..18812b8c82 100644 --- a/arc/species/species.py +++ b/arc/species/species.py @@ -1385,7 +1385,12 @@ def set_dihedral(self, return None mol = self.mol if mol is None: - mols = molecules_from_xyz(xyz, multiplicity=self.multiplicity, charge=self.charge) + mols = molecules_from_xyz(xyz, + multiplicity=self.multiplicity, + charge=self.charge, + original_molecule=mol, + numer_of_radicals=self.number_of_radicals, + ) mol = mols[1] or mols[0] if chk_rotor_list: for rotor in self.rotors_dict.values(): @@ -1595,7 +1600,10 @@ def mol_from_xyz(self, # self.mol should have come from another source, e.g., SMILES or yml. mol_s, mol_b = molecules_from_xyz(xyz=xyz, multiplicity=self.multiplicity, - charge=self.charge) + charge=self.charge, + original_molecule=self.mol, + numer_of_radicals=self.number_of_radicals, + ) perceived_mol = mol_b or mol_s if perceived_mol is not None: allow_nonisomorphic_2d = self.charge \ @@ -1615,7 +1623,12 @@ def mol_from_xyz(self, if not self.keep_mol: self.mol = perceived_mol else: - mol_s, mol_b = molecules_from_xyz(xyz, multiplicity=self.multiplicity, charge=self.charge) + mol_s, mol_b = molecules_from_xyz(xyz, + multiplicity=self.multiplicity, + charge=self.charge, + original_molecule=self.mol, + numer_of_radicals=self.number_of_radicals, + ) if mol_b is not None and len(mol_b.atoms) == self.number_of_atoms: self.mol = mol_b elif mol_s is not None and len(mol_s.atoms) == self.number_of_atoms: @@ -1788,7 +1801,12 @@ def check_xyz_isomorphism(self, # 1. Perceive try: - s_mol, b_mol = molecules_from_xyz(xyz, multiplicity=self.multiplicity, charge=self.charge) + s_mol, b_mol = molecules_from_xyz(xyz, + multiplicity=self.multiplicity, + charge=self.charge, + original_molecule=mol, + numer_of_radicals=self.number_of_radicals, + ) except Exception as e: if verbose: logger.error(f'Could not perceive the Cartesian coordinates of species {self.label}. This ' From 8e11e2bafe15b80d9936fd8a4ff16696f65d65d6 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Sun, 27 Oct 2024 21:21:29 +0200 Subject: [PATCH 24/27] Added converter.add_bond_order_to_s_mol() --- arc/species/converter.py | 28 ++++++++++++++++++++++++++++ 1 file changed, 28 insertions(+) diff --git a/arc/species/converter.py b/arc/species/converter.py index 49820b45b3..149843f0b4 100644 --- a/arc/species/converter.py +++ b/arc/species/converter.py @@ -1674,6 +1674,34 @@ def order_atoms(ref_mol, mol): raise SanitizationError('Could not map non isomorphic molecules') +def add_bond_order_to_s_mol(s_mol: Molecule, + bo_mol: Molecule, + ) -> Molecule: + """ + Add bond orders to a molecule with only single bonds. + + Args: + s_mol (Molecule): The RMG Molecule object with only single bonds. + bo_mol (Molecule): The RMG Molecule object with bond orders. + + Returns: + Molecule: The respective Molecule object with atom order as in s)mol and with bond orders as in bo_mol. + """ + s_mol_copy = s_mol.copy(deep=True) + order_atoms(ref_mol=s_mol_copy, mol=bo_mol) + for s_atom, b_atom in zip(s_mol_copy.atoms, bo_mol.atoms): + s_atom.radical_electrons = b_atom.radical_electrons + s_atom.lone_pairs = b_atom.lone_pairs + s_atom.charge = b_atom.charge + for b_bond in b_atom.bonds.values(): + s_mol_copy.get_bond(s_mol_copy.atoms[bo_mol.atoms.index(b_bond.atom1)], s_mol_copy.atoms[bo_mol.atoms.index(b_bond.atom2)]).set_order_num(b_bond.get_order_num()) + try: + s_mol_copy.update_atomtypes(raise_exception=False) + except KeyError: + logger.debug('Could not update atom types for the species') + return s_mol_copy + + def update_molecule(mol: Molecule, to_single_bonds: bool=False, ) -> Optional[Molecule]: From af6c2b740ca50f9eb7824a1d39b0fdf0b4c1c1d0 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Sun, 27 Oct 2024 21:21:49 +0200 Subject: [PATCH 25/27] Tests: converter.add_bond_order_to_s_mol() --- arc/species/converter_test.py | 10 ++++++++++ 1 file changed, 10 insertions(+) diff --git a/arc/species/converter_test.py b/arc/species/converter_test.py index 531bd07a7f..62b6c89ed6 100644 --- a/arc/species/converter_test.py +++ b/arc/species/converter_test.py @@ -4236,6 +4236,16 @@ def test_order_atoms(self): if index1 < index2: self.assertIn(index2, bond_dict[index1]) # check that these atoms are connected in all mols + def test_add_bond_order_to_s_mol(self): + """Test the add_bond_order_to_s_mol function""" + c2h5no2_bo = ARCSpecies(label='C2H5NO2', smiles='CC[N+](=O)[O-]') + c2h5no2_s = converter.update_molecule(mol=c2h5no2_bo.mol, to_single_bonds=True) + c2h5no2_bo_from_s = converter.add_bond_order_to_s_mol(s_mol=c2h5no2_s, bo_mol=c2h5no2_bo.mol) + smiles = c2h5no2_bo_from_s.copy(deep=True).to_smiles() + self.assertIn('[N+]', smiles) + self.assertIn('[O-]', smiles) + self.assertIn('=O', smiles) + def test_is_isomorphic(self): """Test the RMG is_isomorphic method""" mol1 = converter.s_bonds_mol_from_xyz(self.xyz1['dict']) From 35958efe77dd2416c67d3cce3cac877906fc3d2f Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Mon, 28 Oct 2024 04:06:42 +0200 Subject: [PATCH 26/27] Tests: Adaptations to trsh tests --- arc/job/trsh_test.py | 48 ++++++++++++++++++++------------------------ 1 file changed, 22 insertions(+), 26 deletions(-) diff --git a/arc/job/trsh_test.py b/arc/job/trsh_test.py index e5d9964989..72513f495c 100644 --- a/arc/job/trsh_test.py +++ b/arc/job/trsh_test.py @@ -801,34 +801,30 @@ def test_trsh_negative_freq(self): trsh.trsh_negative_freq(label='2-methoxy_n-methylaniline', log_file=gaussian_neg_freq_path) expected_current_neg_freqs_trshed = [-18.07] self.assertEqual(current_neg_freqs_trshed, expected_current_neg_freqs_trshed) - expected_conformers = [{'symbols': ('C', 'N', 'C', 'C', 'O', 'C', 'C', 'C', 'C', 'C', - 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'), + expected_conformers = [{'symbols': ('C', 'N', 'C', 'C', 'O', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'), 'isotopes': (12, 14, 12, 12, 16, 12, 12, 12, 12, 12, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1), - 'coords': ((0.400778, 2.986759, -1.1916082863405995), (1.11819, 1.945985, -0.5248157036337059), - (1.261692, 2.029477, 0.8795247459621556), (1.979036, 0.991891, 1.5241542217350892), - (2.542752, -0.092156, 0.8416737861535863), (2.536206, -0.416927, -0.09758688694035716), - (2.135627, 1.068178, 2.898943967697245), (1.619002, 2.117912, 3.7039782540378443), - (0.917097, 3.141999, 3.151959048454133), (0.746925, 3.095369, 1.7965740484541326), - (0.8924730978405825, 3.9642684755398547, -0.9936570489202912), - (-0.6556710978405824, 3.0794535244601455, -0.7730690489202912), - (0.377648, 2.76298, -2.2247747201413106), (2.954216133097816, 0.3442527133097816, -0.8289867485670152), - (3.085125, -1.355514, -0.30031251079708793), (1.597416866902184, -0.5362537133097817, -0.6113597485670151), - (2.680608, 0.26868, 3.414919566548908), (1.758456, 2.146776, 4.770743762230072), - (0.510864, 3.967211, 3.6711780068315285), (0.203748, 3.890122, 1.2490044823713833))}, - {'symbols': ('C', 'N', 'C', 'C', 'O', 'C', 'C', 'C', 'C', 'C', - 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'), + 'coords': ((1.594007, 2.403416, -0.07830928634059947), (1.38126, 0.982746, -0.09401470363370595), + (0.132808, 0.524622, -0.008713254037844386), (-0.094298, -0.898343, -0.060980778264910704), + (0.838851, -1.856028, -0.2008542138464136), (2.24123, -1.636965, 0.24357411305964283), + (-1.398852, -1.390697, -0.06968303230275509), (-2.487721, -0.546972, 0.008673254037844387), + (-2.300616, 0.840612, 0.10443604845413262), (-1.033759, 1.353715, 0.10441904845413262), + (1.1793300978405823, 2.8826114755398544, 0.8734619510797088), (1.1385669021594176, 2.8928465244601456, -0.8938670489202911), + (2.665025, 2.602779, -0.04588672014131042), (2.4813881330978163, -1.0934802866902185, 0.9879432514329849), + (2.672003, -2.637149, 0.10192048920291205), (2.634424866902184, -1.0780867133097816, -0.7788617485670152), + (-1.525589, -2.465278, -0.03837743345109202), (-3.487346, -0.961916, 0.002509762230072801), + (-3.155537, 1.504321, 0.053595006831528826), (-0.898688, 2.426019, 0.04851648237138322))}, + {'symbols': ('C', 'N', 'C', 'C', 'O', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'), 'isotopes': (12, 14, 12, 12, 16, 12, 12, 12, 12, 12, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1), - 'coords': ((0.400778, 2.986759, -1.0357237136594006), (1.11819, 1.945985, -0.337712296366294), - (1.261692, 2.029477, 0.8968452540378444), (1.979036, 0.991891, 1.6453977782649107), - (2.542752, -0.092156, 1.2416102138464136), (2.536206, -0.416927, -0.5825611130596429), - (2.135627, 1.068178, 3.037508032302755), (1.619002, 2.117912, 3.6866577459621555), - (0.917097, 3.141999, 2.9441129515458675), (0.746925, 3.095369, 1.5887279515458672), - (0.8523169021594176, 3.9743075244601456, -0.9735789510797088), - (-0.6155149021594175, 3.0694144755398547, -0.7529909510797088), - (0.377648, 2.76298, -2.1344232798586895), (3.104801866902184, 0.3593112866902184, -1.0347872514329848), - (3.085125, -1.355514, -0.501093489202912), (1.446831133097816, -0.5513122866902184, -0.8171602514329849), - (2.680608, 0.26868, 3.490212433451092), (1.758456, 2.146776, 4.765724237769927), - (0.510864, 3.967211, 3.565767993168471), (0.203748, 3.890122, 1.1536335176286168))}] + 'coords': ((1.594007, 2.403416, 0.07757528634059946), (1.38126, 0.982746, 0.09308870363370594), + (0.132808, 0.524622, 0.008607254037844387), (-0.094298, -0.898343, 0.06026277826491071), + (0.838851, -1.856028, 0.1990822138464136), (2.24123, -1.636965, -0.24140011305964282), + (-1.398852, -1.390697, 0.0688810323027551), (-2.487721, -0.546972, -0.008647254037844386), + (-2.300616, 0.840612, -0.10341004845413262), (-1.033759, 1.353715, -0.10342704845413263), + (1.1391739021594176, 2.8926505244601453, 0.8935400489202912), (1.1787230978405823, 2.8828074755398547, -0.8737889510797088), + (2.665025, 2.602779, 0.044464720141310414), (2.631973866902184, -1.0784217133097818, 0.7821427485670152), + (2.672003, -2.637149, -0.09886048920291204), (2.483839133097816, -1.0931452866902183, -0.9846622514329849), + (-1.525589, -2.465278, 0.036915433451092015), (-3.487346, -0.961916, -0.002509762230072801), + (-3.155537, 1.504321, -0.05181500683152882), (-0.898688, 2.426019, -0.046854482371383226))}] self.assertEqual(conformers, expected_conformers) self.assertEqual(output_errors, list()) self.assertEqual(output_warnings, list()) From 06254f9167945e37020c6850b1ae7a4f50299177 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Mon, 28 Oct 2024 10:14:13 +0200 Subject: [PATCH 27/27] Updated TS checks in the arkane module --- arc/statmech/arkane.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/arc/statmech/arkane.py b/arc/statmech/arkane.py index 23ae1d1d40..6dd01ca186 100644 --- a/arc/statmech/arkane.py +++ b/arc/statmech/arkane.py @@ -217,7 +217,7 @@ def compute_high_p_rate_coefficient(self, else: ts_species.e0 = arkane_ts_species.conformer.E0.value_si * 0.001 # Convert to kJ/mol. check_ts(reaction=self.reaction, - checks=['energy', 'freq'], + checks=['energy', 'NMD'], rxn_zone_atom_indices=ts_species.rxn_zone_atom_indices, skip_nmd=self.skip_nmd, )