From 87e5d8ed40dd7eed6b290cdf63cf3458b9695d1e Mon Sep 17 00:00:00 2001 From: Calvin Date: Mon, 12 Aug 2024 12:29:30 +0300 Subject: [PATCH 1/3] Added Max Step Exceed Check and Inaccurate Quadrature Check --- arc/job/trsh.py | 106 ++++++++++++++++++++++++++++++++++++++++++++++-- 1 file changed, 102 insertions(+), 4 deletions(-) diff --git a/arc/job/trsh.py b/arc/job/trsh.py index 8264be80e7..df27442b5c 100644 --- a/arc/job/trsh.py +++ b/arc/job/trsh.py @@ -91,8 +91,17 @@ def determine_ess_status(output_path: str, for i, line in enumerate(reverse_lines): if 'termination' in line: if 'l9999.exe' in line or 'link 9999' in line: - keywords = ['Unconverged', 'GL9999'] # GL stand for Gaussian Link - error = 'Unconverged' + cycle_issue = False + for j in range(i,len(reverse_lines)): + if 'Number of steps exceeded' in reverse_lines[j]: + keywords = ['MaxOptCycles', 'GL9999', 'SCF'] + error = 'Maximum optimization cycles reached.' + cycle_issue = True + line = 'Number of steps exceeded' + break + if not cycle_issue: + keywords = ['Unconverged', 'GL9999'] # GL stand for Gaussian Link + error = 'Unconverged' elif 'l101.exe' in line: keywords = ['InputError', 'GL101'] error = 'The blank line after the coordinate section is missing, ' \ @@ -113,8 +122,18 @@ def determine_ess_status(output_path: str, elif 'l401.exe' in line: keywords = ['GL401'] elif 'l502.exe' in line: - keywords = ['SCF', 'GL502', 'NoSymm'] - error = 'Unconverged SCF' + # Check if Inaccurate quadrature in CalDSu + inacc_quad = False + for j in range(i + 300, i, -1): + if 'Inaccurate quadrature in CalDSu' in reverse_lines[j]: + inacc_quad = True + keywords = ['InaccurateQuadrature', 'GL502'] + error = 'Inaccurate quadrature in CalDSu' + line = 'Inaccurate quadrature in CalDSu' + break + if not inacc_quad: + keywords = ['SCF', 'GL502', 'NoSymm'] + error = 'Unconverged SCF' elif 'l508.exe' in line: keywords = ['no_xqc', 'GL508'] error = 'Unconverged' @@ -878,12 +897,17 @@ def trsh_ess_job(label: str, # Check if SCF is in the keyword ess_trsh_methods, trsh_keyword, couldnt_trsh = trsh_keyword_scf(job_status, ess_trsh_methods, trsh_keyword, couldnt_trsh) + if 'scf=(maxcycle=512)' in ess_trsh_methods: + logger_info.append('using scf=(maxcycle=512)') if 'scf=(NDamp=30)' in ess_trsh_methods: logger_info.append('using scf=(NDamp=30)') if 'scf=(qc)' in ess_trsh_methods: logger_info.append('using scf=(qc)') if 'scf=(NoDIIS)' in ess_trsh_methods: logger_info.append('using scf=(NoDIIS)') + + # Check if InaccurateQuadrature in the keyword + ess_trsh_methods, trsh_keyword, couldnt_trsh = trsh_keyword_inaccurate_quadrature(job_status, ess_trsh_methods, trsh_keyword, couldnt_trsh) # Check if NoSymm ess_trsh_methods, trsh_keyword, couldnt_trsh = trsh_keyword_nosymm(job_status, ess_trsh_methods, trsh_keyword, couldnt_trsh) @@ -895,6 +919,13 @@ def trsh_ess_job(label: str, if fine: logger_info.append('using a fine grid') + # Troubleshoot by increasing opt max cycles + #P opt=(calcfc,maxstep=5,tight,maxcycle=200) guess=mix wb97xd/def2tzvp integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) scf=(direct,tight,maxcycle=512) iop(3/33=1) + ess_trsh_methods, trsh_keyword, couldnt_trsh = trsh_keyword_opt_maxcycles(job_status, ess_trsh_methods, trsh_keyword, couldnt_trsh) + if 'opt=(maxcycle=200)' in ess_trsh_methods: + logger_info.append('using opt=(maxcycle=200)') + + # Check if memory is in the keyword if 'Memory' in job_status['keywords'] and 'too high' not in job_status['error'] and server is not None: @@ -1758,12 +1789,23 @@ def trsh_keyword_scf(job_status, ess_trsh_methods, trsh_keyword, couldnt_trsh) - ess_trsh_methods.append('scf=(NDamp=30)') couldnt_trsh = False elif 'SCF' in job_status['keywords'] and 'scf=(NoDIIS)' not in ess_trsh_methods: + # DIIS is the default method for speeding up the SCF convergence, but sometimes it make SCF not converge. ess_trsh_methods.append('scf=(NoDIIS)') couldnt_trsh = False elif 'SCF' in job_status['keywords'] and 'guess=INDO' not in ess_trsh_methods: ess_trsh_methods.append('guess=INDO') couldnt_trsh = False trsh_keyword.append('guess=INDO') + # If we have attempted all scf methods above, then we will try last resort methods + if 'SCF' in job_status['keywords'] and 'scf=(maxcycle=128)' in ess_trsh_methods and 'scf=(qc)' in ess_trsh_methods and 'scf=(NDamp=30)' in ess_trsh_methods and 'scf=(NoDIIS)' in ess_trsh_methods and 'guess=INDO' in ess_trsh_methods \ + and 'scf=(Fermi)' not in ess_trsh_methods and 'scf=(Noincfock)' not in ess_trsh_methods and 'scf=(NoVarAcc)' not in ess_trsh_methods: + # Uses Fermi broadening to help SCF convergence + ess_trsh_methods.append('scf=(Fermi)') + # Gaussian uses Incremental Fock by default to construct the Fock matrix in an approximate manner to significantly save time at each step of the iterative process, but may thus hinder convergence + ess_trsh_methods.append('scf=(Noincfock)') + ess_trsh_methods.append('scf=(NoVarAcc)') + couldnt_trsh = False + if any('scf' in keyword for keyword in ess_trsh_methods): scf_list = [match for element in ess_trsh_methods for match in re.findall(scf_pattern, element)] if any(re.search(scf_pattern, element) for element in ess_trsh_methods) else [] trsh_keyword.append('scf=(' + ','.join(scf_list) + ')') @@ -1797,3 +1839,59 @@ def trsh_keyword_nosymm(job_status, ess_trsh_methods, trsh_keyword, couldnt_trsh couldnt_trsh = False return ess_trsh_methods, trsh_keyword, couldnt_trsh + +def trsh_keyword_opt_maxcycles(job_status, ess_trsh_methods, trsh_keyword, couldnt_trsh) -> Tuple[List, List, bool]: + """ + Check if the job requires change of opt(maxcycle=200) + """ + + if 'MaxOptCycles' in job_status['keywords'] and 'opt=(maxcycles=200)' not in ess_trsh_methods: + ess_trsh_methods.append('opt=(maxcycle=200)') + trsh_keyword.append('opt=(maxcycle=200)') + couldnt_trsh = False + + return ess_trsh_methods, trsh_keyword, couldnt_trsh + +def trsh_keyword_inaccurate_quadrature(job_status, ess_trsh_methods, trsh_keyword, couldnt_trsh) -> Tuple[List, List, bool]: + """ + Check if the job requires change of inaccurate quadrature + + Explanation + + The integral not enough, under DFT calculations with some basis sets. + + Fixing + + Check the input file, whether there was some miss in basis set or unreasonable structure. If not, use one of following keywords: + + 1. int=ultrafine (default in Gaussian 16), or int=grid=300590. + 2. SCF=novaracc. + 3. guess=INDO. + If not work, use (1)~(3) at same time. + + """ + if 'InaccurateQuadrature' in job_status['keywords'] and 'int=grid=300590' not in ess_trsh_methods: + ess_trsh_methods.append('int=grid=300590') + trsh_keyword.append('int=grid=300590') + couldnt_trsh = False + elif 'InaccurateQuadrature' in job_status['keywords'] and 'int=grid=300590' in ess_trsh_methods and 'scf=(NoVarAcc)' not in ess_trsh_methods: + # Gaussian automatically reduces the integration grid at the beginning of the calculation to speed it up, but there is a risk that SCF may not converged. For the calculations using diffuse functions with SCF not converged error use NoVarAcc + ess_trsh_methods.append('scf=(NoVarAcc)') + couldnt_trsh = False + elif 'InaccurateQuadrature' in job_status['keywords'] and 'int=grid=300590' in ess_trsh_methods and 'scf=(NoVarAcc)' in ess_trsh_methods and 'guess=INDO' not in ess_trsh_methods: + # Change the convergence method to INDO + ess_trsh_methods.append('guess=INDO') + trsh_keyword.append('guess=INDO') + couldnt_trsh = False + elif 'InaccurateQuadrature' in job_status['keywords'] and 'int=grid=300590' in ess_trsh_methods and 'scf=(NoVarAcc)' in ess_trsh_methods and 'guess=INDO' in ess_trsh_methods and 'int=ultrafine' not in ess_trsh_methods: + # Try all methods above + trsh_keyword.append('int=grid=300590') + trsh_keyword.append('guess=INDO') + # NoVarAcc is not included in trsh_keyword, because it will be in ess_trsh_methods + + scf_pattern = r"scf=\((.*?)\)" # e.g., scf=(xqc,MaxCycle=1000), will match xqc,MaxCycle=1000 + if any('scf' in keyword for keyword in ess_trsh_methods): + scf_list = [match for element in ess_trsh_methods for match in re.findall(scf_pattern, element)] if any(re.search(scf_pattern, element) for element in ess_trsh_methods) else [] + trsh_keyword.append('scf=(' + ','.join(scf_list) + ')') + + return ess_trsh_methods, trsh_keyword, couldnt_trsh From 1fad31473024792b887e3a76373f35345f00519c Mon Sep 17 00:00:00 2001 From: Calvin Date: Mon, 12 Aug 2024 12:30:08 +0300 Subject: [PATCH 2/3] Tests: Max Steps Exceeded & Inaccurate Quadrature (Gaussian09) --- arc/job/trsh_test.py | 75 +- .../trsh/gaussian/inaccurate_quadrature.out | 11187 +++++++++++++++ arc/testing/trsh/gaussian/maxsteps.out | 11655 ++++++++++++++++ 3 files changed, 22915 insertions(+), 2 deletions(-) create mode 100644 arc/testing/trsh/gaussian/inaccurate_quadrature.out create mode 100644 arc/testing/trsh/gaussian/maxsteps.out diff --git a/arc/job/trsh_test.py b/arc/job/trsh_test.py index f62c7fad74..2474892213 100644 --- a/arc/job/trsh_test.py +++ b/arc/job/trsh_test.py @@ -120,6 +120,25 @@ def test_determine_ess_status(self): ) self.assertFalse(line) + path = os.path.join(self.base_path["gaussian"], "maxsteps.out") + status, keywords, error, line = trsh.determine_ess_status( + output_path=path, species_label="Zr2O4H", job_type="opt" + ) + self.assertEqual(status, "errored") + self.assertEqual(keywords, ["MaxOptCycles", "GL9999", "SCF"]) + self.assertEqual(error, "Maximum optimization cycles reached.") + self.assertIn("Number of steps exceeded", line) + + path = os.path.join(self.base_path["gaussian"], "inaccurate_quadrature.out") + status, keywords, error, line = trsh.determine_ess_status( + output_path=path, species_label="Zr2O4H", job_type="opt" + ) + self.assertEqual(status, "errored") + self.assertEqual(keywords, ["InaccurateQuadrature", "GL502"]) + self.assertEqual(error, "Inaccurate quadrature in CalDSu") + self.assertIn("Inaccurate quadrature in CalDSu", line) + + # QChem path = os.path.join(self.base_path["qchem"], "H2_opt.out") @@ -396,17 +415,69 @@ def test_trsh_ess_job(self): # Gaussian: test 6 job_status = {'keywords': ['SCF', 'GL502', 'NoSymm']} - ess_trsh_methods = ['scf=(NoDIIS)', 'int=(Acc2E=14)', 'checkfile=None', 'scf=(qc)', 'NoSymm','scf=(NDamp=30)', 'guess=INDO' ] + ess_trsh_methods = ['scf=(NoDIIS)', 'int=(Acc2E=14)', 'checkfile=None', 'scf=(qc)', 'NoSymm','scf=(NDamp=30)', 'guess=INDO', 'scf=(Fermi)', + 'scf=(Noincfock)', 'scf=(NoVarAcc)'] output_errors, ess_trsh_methods, remove_checkfile, level_of_theory, software, job_type, fine, trsh_keyword, \ memory, shift, cpu_cores, couldnt_trsh = trsh.trsh_ess_job(label, level_of_theory, server, job_status, job_type, software, fine, memory_gb, num_heavy_atoms, cpu_cores, ess_trsh_methods) self.assertTrue(couldnt_trsh) self.assertIn( - "Error: Could not troubleshoot opt for ethanol! Tried troubleshooting with the following methods: ['scf=(NoDIIS)', 'int=(Acc2E=14)', 'checkfile=None', 'scf=(qc)', 'NoSymm', 'scf=(NDamp=30)', 'guess=INDO']; ", + "Error: Could not troubleshoot opt for ethanol! Tried troubleshooting with the following methods: ['scf=(NoDIIS)', 'int=(Acc2E=14)', 'checkfile=None', 'scf=(qc)', 'NoSymm', 'scf=(NDamp=30)', 'guess=INDO', 'scf=(Fermi)', 'scf=(Noincfock)', 'scf=(NoVarAcc)']; ", output_errors, ) + # Gaussian: test 7 + job_status = {'keywords': ['MaxOptCycles', 'GL9999','SCF']} + ess_trsh_methods = ['int=(Acc2E=14)'] + output_errors, ess_trsh_methods, remove_checkfile, level_of_theory, software, job_type, fine, trsh_keyword, \ + memory, shift, cpu_cores, couldnt_trsh = trsh.trsh_ess_job(label, level_of_theory, server, job_status, + job_type, software, fine, memory_gb, + num_heavy_atoms, cpu_cores, ess_trsh_methods) + self.assertFalse(couldnt_trsh) + self.assertIn('opt=(maxcycle=200)', ess_trsh_methods) + + # Gaussian: test 8 - part 1 + # 'InaccurateQuadrature', 'GL502' + job_status = {'keywords': ['InaccurateQuadrature', 'GL502']} + ess_trsh_methods = ['int=(Acc2E=14)'] + output_errors, ess_trsh_methods, remove_checkfile, level_of_theory, software, job_type, fine, trsh_keyword, \ + memory, shift, cpu_cores, couldnt_trsh = trsh.trsh_ess_job(label, level_of_theory, server, job_status, + job_type, software, fine, memory_gb, + num_heavy_atoms, cpu_cores, ess_trsh_methods) + self.assertFalse(couldnt_trsh) + self.assertIn('int=(Acc2E=14)', ess_trsh_methods) + self.assertIn('int=grid=300590', ess_trsh_methods) + + # Gaussian: test 8 - part 2 + # 'InaccurateQuadrature', 'GL502' + job_status = {'keywords': ['InaccurateQuadrature', 'GL502']} + ess_trsh_methods = ['int=(Acc2E=14)', 'int=grid=300590'] + output_errors, ess_trsh_methods, remove_checkfile, level_of_theory, software, job_type, fine, trsh_keyword, \ + memory, shift, cpu_cores, couldnt_trsh = trsh.trsh_ess_job(label, level_of_theory, server, job_status, + job_type, software, fine, memory_gb, + num_heavy_atoms, cpu_cores, ess_trsh_methods) + self.assertFalse(couldnt_trsh) + self.assertIn('int=(Acc2E=14)', ess_trsh_methods) + self.assertIn('int=grid=300590', ess_trsh_methods) + self.assertIn('scf=(NoVarAcc)', ess_trsh_methods) + + # Gaussian: test 8 - part 3 + # 'InaccurateQuadrature', 'GL502' + job_status = {'keywords': ['InaccurateQuadrature', 'GL502']} + ess_trsh_methods = ['int=(Acc2E=14)', 'int=grid=300590', 'scf=(NoVarAcc)'] + output_errors, ess_trsh_methods, remove_checkfile, level_of_theory, software, job_type, fine, trsh_keyword, \ + memory, shift, cpu_cores, couldnt_trsh = trsh.trsh_ess_job(label, level_of_theory, server, job_status, + job_type, software, fine, memory_gb, + num_heavy_atoms, cpu_cores, ess_trsh_methods) + self.assertFalse(couldnt_trsh) + self.assertIn('int=(Acc2E=14)', ess_trsh_methods) + self.assertIn('int=grid=300590', ess_trsh_methods) + self.assertIn('scf=(NoVarAcc)', ess_trsh_methods) + self.assertIn('guess=INDO', ess_trsh_methods) + + + # Test Q-Chem software = "qchem" ess_trsh_methods = ["change_node"] diff --git a/arc/testing/trsh/gaussian/inaccurate_quadrature.out b/arc/testing/trsh/gaussian/inaccurate_quadrature.out new file mode 100644 index 0000000000..110a9684aa --- /dev/null +++ b/arc/testing/trsh/gaussian/inaccurate_quadrature.out @@ -0,0 +1,11187 @@ + + Cycle 94 Pass 1 IDiag 1: + E= -668.941347923252 Delta-E= 0.000000001683 Rises=F Damp=F + DIIS: error= 1.00D-05 at cycle 82 NSaved= 6. + NSaved= 6 IEnMin= 2 EnMin= -668.941347934283 IErMin= 4 ErrMin= 6.18D-06 + ErrMax= 1.00D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.46D-09 BMatP= 5.17D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.247D+01-0.247D+00 0.123D+01 0.310D+00 0.138D+01 0.798D+00 + Coeff: -0.247D+01-0.247D+00 0.123D+01 0.310D+00 0.138D+01 0.798D+00 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=5.61D-08 MaxDP=3.08D-06 DE= 1.68D-09 OVMax= 8.77D-06 + + Cycle 95 Pass 1 IDiag 1: + E= -668.941347922741 Delta-E= 0.000000000511 Rises=F Damp=F + DIIS: error= 7.56D-06 at cycle 83 NSaved= 7. + NSaved= 7 IEnMin= 2 EnMin= -668.941347934283 IErMin= 4 ErrMin= 6.18D-06 + ErrMax= 7.56D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.43D-09 BMatP= 5.17D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.120D+01-0.161D+00 0.104D+01-0.440D+00 0.528D+00 0.452D+00 + Coeff-Com: 0.774D+00 + Coeff: -0.120D+01-0.161D+00 0.104D+01-0.440D+00 0.528D+00 0.452D+00 + Coeff: 0.774D+00 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=4.30D-08 MaxDP=1.90D-06 DE= 5.11D-10 OVMax= 4.86D-06 + + Cycle 96 Pass 1 IDiag 1: + E= -668.941347922398 Delta-E= 0.000000000343 Rises=F Damp=F + DIIS: error= 3.66D-06 at cycle 84 NSaved= 8. + NSaved= 8 IEnMin= 2 EnMin= -668.941347934283 IErMin= 8 ErrMin= 3.66D-06 + ErrMax= 3.66D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.43D-09 BMatP= 3.43D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.468D+00-0.674D-01 0.157D+01-0.205D+01-0.101D+01 0.212D+00 + Coeff-Com: 0.354D+01-0.165D+01 + Coeff: 0.468D+00-0.674D-01 0.157D+01-0.205D+01-0.101D+01 0.212D+00 + Coeff: 0.354D+01-0.165D+01 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=4.91D-08 MaxDP=2.09D-06 DE= 3.43D-10 OVMax= 3.28D-06 + + Cycle 97 Pass 1 IDiag 1: + E= -668.941347922350 Delta-E= 0.000000000048 Rises=F Damp=F + DIIS: error= 2.11D-06 at cycle 85 NSaved= 9. + NSaved= 9 IEnMin= 2 EnMin= -668.941347934283 IErMin= 9 ErrMin= 2.11D-06 + ErrMax= 2.11D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.90D-10 BMatP= 1.43D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.181D+00-0.667D-01 0.534D+00-0.893D+00-0.248D+00 0.104D+00 + Coeff-Com: 0.131D+01-0.494D+00 0.572D+00 + Coeff: 0.181D+00-0.667D-01 0.534D+00-0.893D+00-0.248D+00 0.104D+00 + Coeff: 0.131D+01-0.494D+00 0.572D+00 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=4.59D-08 MaxDP=2.42D-06 DE= 4.84D-11 OVMax= 3.91D-06 + + Cycle 98 Pass 1 IDiag 1: + E= -668.941347922234 Delta-E= 0.000000000116 Rises=F Damp=F + DIIS: error= 2.74D-06 at cycle 86 NSaved= 10. + NSaved=10 IEnMin= 2 EnMin= -668.941347934283 IErMin= 9 ErrMin= 2.11D-06 + ErrMax= 2.74D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.79D-10 BMatP= 2.90D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.952D-01-0.581D-01 0.383D+00-0.720D+00-0.168D+00 0.803D-01 + Coeff-Com: 0.980D+00-0.340D+00 0.395D+00 0.352D+00 + Coeff: 0.952D-01-0.581D-01 0.383D+00-0.720D+00-0.168D+00 0.803D-01 + Coeff: 0.980D+00-0.340D+00 0.395D+00 0.352D+00 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=3.68D-08 MaxDP=2.11D-06 DE= 1.16D-10 OVMax= 3.73D-06 + + Cycle 99 Pass 1 IDiag 1: + E= -668.941347922010 Delta-E= 0.000000000224 Rises=F Damp=F + DIIS: error= 4.35D-06 at cycle 87 NSaved= 11. + NSaved=11 IEnMin= 2 EnMin= -668.941347934283 IErMin= 9 ErrMin= 2.11D-06 + ErrMax= 4.35D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.72D-09 BMatP= 2.90D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.121D+00-0.387D-01 0.282D+00-0.130D+00-0.285D+00-0.800D-02 + Coeff-Com: 0.339D+00 0.123D+00 0.224D+00 0.128D+01-0.908D+00 + Coeff: 0.121D+00-0.387D-01 0.282D+00-0.130D+00-0.285D+00-0.800D-02 + Coeff: 0.339D+00 0.123D+00 0.224D+00 0.128D+01-0.908D+00 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=1.18D-07 MaxDP=6.27D-06 DE= 2.24D-10 OVMax= 1.05D-05 + + Cycle 100 Pass 1 IDiag 1: + E= -668.941347922505 Delta-E= -0.000000000495 Rises=F Damp=F + DIIS: error= 2.18D-06 at cycle 88 NSaved= 12. + NSaved=12 IEnMin= 2 EnMin= -668.941347934283 IErMin= 9 ErrMin= 2.11D-06 + ErrMax= 2.18D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.82D-10 BMatP= 2.90D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.401D-01-0.626D-01 0.251D+00-0.464D+00 0.282D-01 0.756D-01 + Coeff-Com: 0.569D+00-0.268D+00 0.186D+00 0.463D+00-0.393D+00 0.574D+00 + Coeff: 0.401D-01-0.626D-01 0.251D+00-0.464D+00 0.282D-01 0.756D-01 + Coeff: 0.569D+00-0.268D+00 0.186D+00 0.463D+00-0.393D+00 0.574D+00 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=3.23D-08 MaxDP=1.42D-06 DE=-4.95D-10 OVMax= 2.18D-06 + + Cycle 101 Pass 1 IDiag 1: + E= -668.941347922413 Delta-E= 0.000000000093 Rises=F Damp=F + DIIS: error= 2.21D-06 at cycle 89 NSaved= 13. + NSaved=13 IEnMin= 2 EnMin= -668.941347934283 IErMin= 9 ErrMin= 2.11D-06 + ErrMax= 2.21D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.10D-10 BMatP= 2.90D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.153D+00 0.726D-01-0.557D+00 0.111D+01-0.216D+00-0.280D+00 + Coeff-Com: -0.162D+01 0.749D+00-0.819D+00-0.170D+01-0.481D+00-0.108D+01 + Coeff-Com: 0.598D+01 + Coeff: -0.153D+00 0.726D-01-0.557D+00 0.111D+01-0.216D+00-0.280D+00 + Coeff: -0.162D+01 0.749D+00-0.819D+00-0.170D+01-0.481D+00-0.108D+01 + Coeff: 0.598D+01 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=1.07D-07 MaxDP=4.30D-06 DE= 9.25D-11 OVMax= 1.27D-05 + + Cycle 102 Pass 1 IDiag 1: + E= -668.941347922909 Delta-E= -0.000000000496 Rises=F Damp=F + DIIS: error= 4.68D-06 at cycle 90 NSaved= 14. + NSaved=14 IEnMin= 2 EnMin= -668.941347934283 IErMin= 9 ErrMin= 2.11D-06 + ErrMax= 4.68D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.29D-09 BMatP= 2.90D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.107D+00 0.534D-01-0.459D+00 0.103D+01 0.929D-01-0.128D+00 + Coeff-Com: -0.138D+01 0.852D+00-0.271D+00 0.203D+01-0.281D+01-0.483D+00 + Coeff-Com: 0.128D+01 0.129D+01 + Coeff: -0.107D+00 0.534D-01-0.459D+00 0.103D+01 0.929D-01-0.128D+00 + Coeff: -0.138D+01 0.852D+00-0.271D+00 0.203D+01-0.281D+01-0.483D+00 + Coeff: 0.128D+01 0.129D+01 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=2.27D-07 MaxDP=1.27D-05 DE=-4.96D-10 OVMax= 2.73D-05 + + Cycle 103 Pass 1 IDiag 1: + E= -668.941347925450 Delta-E= -0.000000002541 Rises=F Damp=F + DIIS: error= 6.06D-06 at cycle 91 NSaved= 15. + NSaved=15 IEnMin= 2 EnMin= -668.941347934283 IErMin= 9 ErrMin= 2.11D-06 + ErrMax= 6.06D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.41D-09 BMatP= 2.90D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.119D+00 0.358D-01-0.453D+00 0.994D+00 0.194D+00-0.946D-01 + Coeff-Com: -0.133D+01 0.812D+00-0.200D+00 0.249D+01-0.305D+01-0.221D+00 + Coeff-Com: 0.597D+00 0.125D+01 0.104D+00 + Coeff: -0.119D+00 0.358D-01-0.453D+00 0.994D+00 0.194D+00-0.946D-01 + Coeff: -0.133D+01 0.812D+00-0.200D+00 0.249D+01-0.305D+01-0.221D+00 + Coeff: 0.597D+00 0.125D+01 0.104D+00 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=3.97D-08 MaxDP=2.29D-06 DE=-2.54D-09 OVMax= 5.52D-06 + + Cycle 104 Pass 1 IDiag 1: + E= -668.941347926041 Delta-E= -0.000000000591 Rises=F Damp=F + DIIS: error= 6.63D-06 at cycle 92 NSaved= 16. + NSaved=16 IEnMin= 2 EnMin= -668.941347934283 IErMin= 9 ErrMin= 2.11D-06 + ErrMax= 6.63D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.36D-09 BMatP= 2.90D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.15D-16 + Inversion failed. Reducing to 15 matrices. + Coeff-Com: -0.884D-01 0.150D+00-0.554D+00 0.112D+01-0.519D+00-0.359D+00 + Coeff-Com: -0.161D+01 0.850D+00-0.923D+00-0.269D+01-0.207D+01 0.741D+01 + Coeff-Com: 0.870D+00-0.732D+00 0.146D+00 + Coeff: -0.884D-01 0.150D+00-0.554D+00 0.112D+01-0.519D+00-0.359D+00 + Coeff: -0.161D+01 0.850D+00-0.923D+00-0.269D+01-0.207D+01 0.741D+01 + Coeff: 0.870D+00-0.732D+00 0.146D+00 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=3.98D-07 MaxDP=2.28D-05 DE=-5.91D-10 OVMax= 4.89D-05 + + Cycle 105 Pass 1 IDiag 1: + E= -668.941347922346 Delta-E= 0.000000003695 Rises=F Damp=F + DIIS: error= 4.06D-06 at cycle 93 NSaved= 16. + NSaved=16 IEnMin= 2 EnMin= -668.941347934283 IErMin= 9 ErrMin= 2.11D-06 + ErrMax= 4.06D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.04D-09 BMatP= 2.90D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.15D-15 + Inversion failed. Reducing to 15 matrices. + Coeff-Com: -0.726D-01-0.140D-01-0.344D+00-0.288D+00 0.390D+00 0.212D-01 + Coeff-Com: -0.107D+00-0.355D+00-0.915D-01 0.809D+00 0.789D+00 0.470D+00 + Coeff-Com: -0.248D+01 0.202D+01 0.257D+00 + Coeff: -0.726D-01-0.140D-01-0.344D+00-0.288D+00 0.390D+00 0.212D-01 + Coeff: -0.107D+00-0.355D+00-0.915D-01 0.809D+00 0.789D+00 0.470D+00 + Coeff: -0.248D+01 0.202D+01 0.257D+00 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=1.08D-07 MaxDP=4.60D-06 DE= 3.70D-09 OVMax= 1.07D-05 + + Cycle 106 Pass 1 IDiag 1: + E= -668.941347921343 Delta-E= 0.000000001003 Rises=F Damp=F + DIIS: error= 9.34D-06 at cycle 94 NSaved= 16. + NSaved=16 IEnMin= 2 EnMin= -668.941347934283 IErMin= 9 ErrMin= 2.11D-06 + ErrMax= 9.34D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.03D-09 BMatP= 2.90D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.26D-15 + Inversion failed. Reducing to 15 matrices. + Coeff-Com: -0.848D-01 0.211D-01 0.254D+00 0.255D+00 0.190D+00 0.921D-01 + Coeff-Com: -0.191D+00 0.471D+00 0.655D+00-0.104D+01-0.981D-01 0.541D+01 + Coeff-Com: -0.438D+01 0.224D+00-0.774D+00 + Coeff: -0.848D-01 0.211D-01 0.254D+00 0.255D+00 0.190D+00 0.921D-01 + Coeff: -0.191D+00 0.471D+00 0.655D+00-0.104D+01-0.981D-01 0.541D+01 + Coeff: -0.438D+01 0.224D+00-0.774D+00 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=5.63D-07 MaxDP=3.12D-05 DE= 1.00D-09 OVMax= 5.98D-05 + + Cycle 107 Pass 1 IDiag 1: + E= -668.941347927390 Delta-E= -0.000000006047 Rises=F Damp=F + DIIS: error= 9.97D-06 at cycle 95 NSaved= 16. + NSaved=16 IEnMin= 2 EnMin= -668.941347934283 IErMin= 9 ErrMin= 2.18D-06 + ErrMax= 9.97D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.54D-09 BMatP= 4.10D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.43D-16 + Inversion failed. Reducing to 15 matrices. + Large coefficients: NSaved= 15 BigCof= 15.62 CofMax= 10.00 Det=-5.77D-16 + Inversion failed. Reducing to 14 matrices. + Large coefficients: NSaved= 14 BigCof= 15.63 CofMax= 10.00 Det=-5.77D-16 + Inversion failed. Reducing to 13 matrices. + Large coefficients: NSaved= 13 BigCof= 14.74 CofMax= 10.00 Det=-5.91D-16 + Inversion failed. Reducing to 12 matrices. + Coeff-Com: -0.144D+00-0.226D-02-0.108D+00 0.512D+00 0.424D+00 0.888D-01 + Coeff-Com: -0.396D+00 0.963D-01 0.778D+01-0.706D+01-0.756D+00 0.557D+00 + Coeff: -0.144D+00-0.226D-02-0.108D+00 0.512D+00 0.424D+00 0.888D-01 + Coeff: -0.396D+00 0.963D-01 0.778D+01-0.706D+01-0.756D+00 0.557D+00 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=2.79D-08 MaxDP=1.03D-06 DE=-6.05D-09 OVMax= 4.76D-06 + + Cycle 108 Pass 1 IDiag 1: + E= -668.941347927912 Delta-E= -0.000000000522 Rises=F Damp=F + DIIS: error= 1.11D-05 at cycle 96 NSaved= 13. + NSaved=13 IEnMin= 2 EnMin= -668.941347934283 IErMin= 8 ErrMin= 4.68D-06 + ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.03D-08 BMatP= 1.29D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 13 BigCof= 15.50 CofMax= 10.00 Det=-3.86D-16 + Inversion failed. Reducing to 12 matrices. + Large coefficients: NSaved= 12 BigCof= 21.67 CofMax= 10.00 Det=-4.63D-16 + Inversion failed. Reducing to 11 matrices. + Large coefficients: NSaved= 11 BigCof= 21.69 CofMax= 10.00 Det=-6.94D-16 + Inversion failed. Reducing to 10 matrices. + Large coefficients: NSaved= 10 BigCof= 21.00 CofMax= 10.00 Det=-4.06D-15 + Inversion failed. Reducing to 9 matrices. + Large coefficients: NSaved= 9 BigCof= 23.04 CofMax= 10.00 Det=-1.77D-14 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 23.74 CofMax= 10.00 Det=-4.26D-14 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 23.85 CofMax= 10.00 Det=-4.47D-14 + Inversion failed. Reducing to 6 matrices. + Coeff-Com: 0.940D+00-0.569D-01 0.199D+00 0.774D+00 0.353D+01-0.438D+01 + Coeff: 0.940D+00-0.569D-01 0.199D+00 0.774D+00 0.353D+01-0.438D+01 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=3.15D-07 MaxDP=1.32D-05 DE=-5.22D-10 OVMax= 4.15D-05 + + Cycle 109 Pass 1 IDiag 1: + E= -668.941347923934 Delta-E= 0.000000003978 Rises=F Damp=F + DIIS: error= 7.28D-06 at cycle 97 NSaved= 7. + NSaved= 7 IEnMin= 2 EnMin= -668.941347934283 IErMin= 4 ErrMin= 6.63D-06 + ErrMax= 7.28D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.69D-09 BMatP= 4.36D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.162D+00-0.611D-01-0.287D+00 0.927D+00 0.698D+00-0.151D+01 + Coeff-Com: 0.139D+01 + Coeff: -0.162D+00-0.611D-01-0.287D+00 0.927D+00 0.698D+00-0.151D+01 + Coeff: 0.139D+01 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=1.45D-07 MaxDP=8.76D-06 DE= 3.98D-09 OVMax= 1.68D-05 + + Cycle 110 Pass 1 IDiag 1: + E= -668.941347922677 Delta-E= 0.000000001257 Rises=F Damp=F + DIIS: error= 4.84D-06 at cycle 98 NSaved= 8. + NSaved= 8 IEnMin= 2 EnMin= -668.941347934283 IErMin= 8 ErrMin= 4.84D-06 + ErrMax= 4.84D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.11D-09 BMatP= 3.69D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.262D+00-0.369D-01-0.223D+00 0.119D+01 0.317D+00-0.118D+01 + Coeff-Com: 0.864D+00 0.326D+00 + Coeff: -0.262D+00-0.369D-01-0.223D+00 0.119D+01 0.317D+00-0.118D+01 + Coeff: 0.864D+00 0.326D+00 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=3.91D-08 MaxDP=2.40D-06 DE= 1.26D-09 OVMax= 7.15D-06 + + Cycle 111 Pass 1 IDiag 1: + E= -668.941347922567 Delta-E= 0.000000000110 Rises=F Damp=F + DIIS: error= 3.37D-06 at cycle 99 NSaved= 9. + NSaved= 9 IEnMin= 2 EnMin= -668.941347934283 IErMin= 9 ErrMin= 3.37D-06 + ErrMax= 3.37D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.51D-10 BMatP= 2.11D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.327D+00 0.167D-01 0.242D-01 0.101D+01 0.127D+00-0.967D+00 + Coeff-Com: 0.324D+00-0.208D+00 0.997D+00 + Coeff: -0.327D+00 0.167D-01 0.242D-01 0.101D+01 0.127D+00-0.967D+00 + Coeff: 0.324D+00-0.208D+00 0.997D+00 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=4.64D-08 MaxDP=2.52D-06 DE= 1.10D-10 OVMax= 7.05D-06 + + Cycle 112 Pass 1 IDiag 1: + E= -668.941347922372 Delta-E= 0.000000000195 Rises=F Damp=F + DIIS: error= 2.10D-06 at cycle 100 NSaved= 10. + NSaved=10 IEnMin= 2 EnMin= -668.941347934283 IErMin=10 ErrMin= 2.10D-06 + ErrMax= 2.10D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.03D-10 BMatP= 9.51D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.112D+00 0.122D+00 0.175D-01 0.304D+00-0.785D-01-0.338D+00 + Coeff-Com: -0.458D-02-0.818D+00-0.103D+01 0.294D+01 + Coeff: -0.112D+00 0.122D+00 0.175D-01 0.304D+00-0.785D-01-0.338D+00 + Coeff: -0.458D-02-0.818D+00-0.103D+01 0.294D+01 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=1.38D-07 MaxDP=6.98D-06 DE= 1.95D-10 OVMax= 1.99D-05 + + Cycle 113 Pass 1 IDiag 1: + E= -668.941347921424 Delta-E= 0.000000000949 Rises=F Damp=F + DIIS: error= 1.26D-05 at cycle 101 NSaved= 11. + NSaved=11 IEnMin= 2 EnMin= -668.941347934283 IErMin=10 ErrMin= 2.10D-06 + ErrMax= 1.26D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.70D-09 BMatP= 4.03D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.967D-01 0.148D+00-0.235D-01-0.172D+00-0.161D+00-0.100D+00 + Coeff-Com: 0.211D-01-0.492D+00-0.268D+01 0.435D+01 0.207D+00 + Coeff: -0.967D-01 0.148D+00-0.235D-01-0.172D+00-0.161D+00-0.100D+00 + Coeff: 0.211D-01-0.492D+00-0.268D+01 0.435D+01 0.207D+00 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=1.74D-07 MaxDP=9.36D-06 DE= 9.49D-10 OVMax= 1.50D-05 + + Cycle 114 Pass 1 IDiag 1: + E= -668.941347913276 Delta-E= 0.000000008147 Rises=F Damp=F + DIIS: error= 3.55D-05 at cycle 102 NSaved= 12. + NSaved=12 IEnMin= 2 EnMin= -668.941347934283 IErMin=10 ErrMin= 2.10D-06 + ErrMax= 3.55D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.19D-07 BMatP= 4.03D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.437D-01 0.161D+00 0.300D+00-0.355D+00-0.557D-01-0.165D+00 + Coeff-Com: -0.387D-01-0.632D+00-0.152D+01 0.278D+01 0.767D+00-0.195D+00 + Coeff: -0.437D-01 0.161D+00 0.300D+00-0.355D+00-0.557D-01-0.165D+00 + Coeff: -0.387D-01-0.632D+00-0.152D+01 0.278D+01 0.767D+00-0.195D+00 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=1.18D-07 MaxDP=6.86D-06 DE= 8.15D-09 OVMax= 1.05D-05 + + Cycle 115 Pass 1 IDiag 1: + E= -668.941347919160 Delta-E= -0.000000005884 Rises=F Damp=F + DIIS: error= 2.11D-05 at cycle 103 NSaved= 13. + NSaved=13 IEnMin= 2 EnMin= -668.941347934283 IErMin=10 ErrMin= 2.10D-06 + ErrMax= 2.11D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.34D-08 BMatP= 4.03D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.456D-01 0.117D+00 0.394D+00-0.504D+00-0.635D+00 0.477D+00 + Coeff-Com: -0.606D+00-0.896D+00-0.345D+00 0.261D+01 0.274D+00-0.339D+00 + Coeff-Com: 0.503D+00 + Coeff: -0.456D-01 0.117D+00 0.394D+00-0.504D+00-0.635D+00 0.477D+00 + Coeff: -0.606D+00-0.896D+00-0.345D+00 0.261D+01 0.274D+00-0.339D+00 + Coeff: 0.503D+00 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=7.00D-08 MaxDP=4.14D-06 DE=-5.88D-09 OVMax= 6.61D-06 + + Cycle 116 Pass 1 IDiag 1: + E= -668.941347915827 Delta-E= 0.000000003333 Rises=F Damp=F + DIIS: error= 3.11D-05 at cycle 104 NSaved= 14. + NSaved=14 IEnMin= 2 EnMin= -668.941347934283 IErMin=10 ErrMin= 2.10D-06 + ErrMax= 3.11D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.07D-08 BMatP= 4.03D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.739D-01 0.139D+00 0.386D+00-0.560D+00-0.575D+00 0.421D+00 + Coeff-Com: -0.629D+00-0.105D+01-0.276D+00 0.274D+01 0.299D+00-0.501D-01 + Coeff-Com: 0.687D+00-0.456D+00 + Coeff: -0.739D-01 0.139D+00 0.386D+00-0.560D+00-0.575D+00 0.421D+00 + Coeff: -0.629D+00-0.105D+01-0.276D+00 0.274D+01 0.299D+00-0.501D-01 + Coeff: 0.687D+00-0.456D+00 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=3.70D-08 MaxDP=2.04D-06 DE= 3.33D-09 OVMax= 3.30D-06 + + Cycle 117 Pass 1 IDiag 1: + E= -668.941347913439 Delta-E= 0.000000002388 Rises=F Damp=F + DIIS: error= 3.49D-05 at cycle 105 NSaved= 15. + NSaved=15 IEnMin= 2 EnMin= -668.941347934283 IErMin=10 ErrMin= 2.10D-06 + ErrMax= 3.49D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.17D-07 BMatP= 4.03D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 15 BigCof= 15.38 CofMax= 10.00 Det=-7.92D-16 + Inversion failed. Reducing to 14 matrices. + Large coefficients: NSaved= 14 BigCof= 13.81 CofMax= 10.00 Det=-8.33D-16 + Inversion failed. Reducing to 13 matrices. + Coeff-Com: -0.579D-01 0.125D+00 0.373D+00-0.585D+00-0.129D+00 0.471D-01 + Coeff-Com: -0.343D+00-0.686D+00-0.152D+01 0.343D+01 0.227D+00 0.118D+01 + Coeff-Com: -0.107D+01 + Coeff: -0.579D-01 0.125D+00 0.373D+00-0.585D+00-0.129D+00 0.471D-01 + Coeff: -0.343D+00-0.686D+00-0.152D+01 0.343D+01 0.227D+00 0.118D+01 + Coeff: -0.107D+01 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=5.05D-08 MaxDP=2.65D-06 DE= 2.39D-09 OVMax= 5.62D-06 + + Cycle 118 Pass 1 IDiag 1: + E= -668.941347916423 Delta-E= -0.000000002984 Rises=F Damp=F + DIIS: error= 2.96D-05 at cycle 106 NSaved= 14. + NSaved=14 IEnMin= 2 EnMin= -668.941347934283 IErMin=10 ErrMin= 2.10D-06 + ErrMax= 2.96D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.32D-08 BMatP= 4.03D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.491D-01 0.993D-01 0.403D+00-0.772D+00-0.260D+00 0.252D+00 + Coeff-Com: -0.383D+00-0.505D+00-0.196D+01 0.390D+01 0.256D-01 0.314D+01 + Coeff-Com: -0.179D+01-0.110D+01 + Coeff: -0.491D-01 0.993D-01 0.403D+00-0.772D+00-0.260D+00 0.252D+00 + Coeff: -0.383D+00-0.505D+00-0.196D+01 0.390D+01 0.256D-01 0.314D+01 + Coeff: -0.179D+01-0.110D+01 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=4.65D-08 MaxDP=2.44D-06 DE=-2.98D-09 OVMax= 3.67D-06 + + Cycle 119 Pass 1 IDiag 1: + E= -668.941347913764 Delta-E= 0.000000002659 Rises=F Damp=F + DIIS: error= 3.41D-05 at cycle 107 NSaved= 15. + NSaved=15 IEnMin= 2 EnMin= -668.941347934283 IErMin=10 ErrMin= 2.10D-06 + ErrMax= 3.41D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.14D-07 BMatP= 4.03D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 15 BigCof= 18.43 CofMax= 10.00 Det=-2.02D-16 + Inversion failed. Reducing to 14 matrices. + Coeff-Com: 0.193D-01 0.938D-01 0.379D+00-0.770D+00-0.319D+00 0.367D+00 + Coeff-Com: -0.761D+00-0.825D+00-0.721D+00 0.353D+01-0.263D+00 0.231D+01 + Coeff-Com: -0.635D+00-0.140D+01 + Coeff: 0.193D-01 0.938D-01 0.379D+00-0.770D+00-0.319D+00 0.367D+00 + Coeff: -0.761D+00-0.825D+00-0.721D+00 0.353D+01-0.263D+00 0.231D+01 + Coeff: -0.635D+00-0.140D+01 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=2.96D-08 MaxDP=1.49D-06 DE= 2.66D-09 OVMax= 3.16D-06 + + Cycle 120 Pass 1 IDiag 1: + E= -668.941347915226 Delta-E= -0.000000001462 Rises=F Damp=F + DIIS: error= 3.40D-05 at cycle 108 NSaved= 15. + NSaved=15 IEnMin= 2 EnMin= -668.941347934283 IErMin=10 ErrMin= 2.10D-06 + ErrMax= 3.40D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.90D-08 BMatP= 4.03D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.640D-01 0.255D+00 0.454D-01-0.406D-01-0.234D+01 0.161D+01 + Coeff-Com: 0.400D-01-0.101D+01-0.345D+01 0.439D+01 0.228D+01-0.174D+01 + Coeff-Com: 0.111D+01 0.265D+01-0.273D+01 + Coeff: -0.640D-01 0.255D+00 0.454D-01-0.406D-01-0.234D+01 0.161D+01 + Coeff: 0.400D-01-0.101D+01-0.345D+01 0.439D+01 0.228D+01-0.174D+01 + Coeff: 0.111D+01 0.265D+01-0.273D+01 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=2.52D-07 MaxDP=1.20D-05 DE=-1.46D-09 OVMax= 2.36D-05 + + Cycle 121 Pass 1 IDiag 1: + E= -668.941347893400 Delta-E= 0.000000021826 Rises=F Damp=F + DIIS: error= 8.09D-05 at cycle 109 NSaved= 16. + NSaved=16 IEnMin= 2 EnMin= -668.941347934283 IErMin=10 ErrMin= 2.10D-06 + ErrMax= 8.09D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.03D-07 BMatP= 4.03D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.15D-15 + Inversion failed. Reducing to 15 matrices. + Coeff-Com: 0.619D-01 0.145D+00 0.243D+00-0.153D+00-0.118D+01 0.859D+00 + Coeff-Com: -0.353D+00-0.412D+00-0.308D+01 0.453D+01 0.439D+00 0.160D+01 + Coeff-Com: -0.286D+00-0.148D+01 0.699D-01 + Coeff: 0.619D-01 0.145D+00 0.243D+00-0.153D+00-0.118D+01 0.859D+00 + Coeff: -0.353D+00-0.412D+00-0.308D+01 0.453D+01 0.439D+00 0.160D+01 + Coeff: -0.286D+00-0.148D+01 0.699D-01 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=2.70D-07 MaxDP=1.42D-05 DE= 2.18D-08 OVMax= 2.13D-05 + + Cycle 122 Pass 1 IDiag 1: + E= -668.941347916312 Delta-E= -0.000000022912 Rises=F Damp=F + DIIS: error= 2.92D-05 at cycle 110 NSaved= 16. + NSaved=16 IEnMin= 2 EnMin= -668.941347934283 IErMin=10 ErrMin= 2.10D-06 + ErrMax= 2.92D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.33D-08 BMatP= 4.03D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.90D-15 + Inversion failed. Reducing to 15 matrices. + Coeff-Com: -0.291D+00 0.276D+00 0.803D+00-0.368D+00-0.170D+01 0.101D+01 + Coeff-Com: 0.104D+01 0.147D+01-0.968D+01 0.760D+01 0.147D+01 0.943D+00 + Coeff-Com: -0.389D+01 0.173D+00 0.215D+01 + Coeff: -0.291D+00 0.276D+00 0.803D+00-0.368D+00-0.170D+01 0.101D+01 + Coeff: 0.104D+01 0.147D+01-0.968D+01 0.760D+01 0.147D+01 0.943D+00 + Coeff: -0.389D+01 0.173D+00 0.215D+01 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=1.58D-07 MaxDP=8.70D-06 DE=-2.29D-08 OVMax= 2.42D-05 + + Cycle 123 Pass 1 IDiag 1: + E= -668.941347911066 Delta-E= 0.000000005246 Rises=F Damp=F + DIIS: error= 6.14D-05 at cycle 111 NSaved= 16. + NSaved=16 IEnMin= 2 EnMin= -668.941347934283 IErMin=10 ErrMin= 2.10D-06 + ErrMax= 6.14D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.91D-07 BMatP= 4.03D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.84D-15 + Inversion failed. Reducing to 15 matrices. + Coeff-Com: -0.186D+00 0.206D+00 0.844D+00-0.532D+00-0.221D+01 0.151D+01 + Coeff-Com: 0.599D+00 0.112D+01-0.800D+01 0.698D+01 0.113D+01 0.173D+01 + Coeff-Com: -0.407D+01 0.168D+01 0.200D+00 + Coeff: -0.186D+00 0.206D+00 0.844D+00-0.532D+00-0.221D+01 0.151D+01 + Coeff: 0.599D+00 0.112D+01-0.800D+01 0.698D+01 0.113D+01 0.173D+01 + Coeff: -0.407D+01 0.168D+01 0.200D+00 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=5.91D-08 MaxDP=2.75D-06 DE= 5.25D-09 OVMax= 5.64D-06 + + Cycle 124 Pass 1 IDiag 1: + E= -668.941347908129 Delta-E= 0.000000002937 Rises=F Damp=F + DIIS: error= 7.01D-05 at cycle 112 NSaved= 16. + NSaved=16 IEnMin= 2 EnMin= -668.941347934283 IErMin=10 ErrMin= 2.10D-06 + ErrMax= 7.01D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.31D-07 BMatP= 4.03D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.77D-15 + Inversion failed. Reducing to 15 matrices. + Coeff-Com: -0.201D+00 0.203D+00 0.885D+00-0.417D+00-0.183D+01 0.118D+01 + Coeff-Com: 0.422D+00 0.873D+00-0.713D+01 0.646D+01 0.911D+00-0.216D+01 + Coeff-Com: 0.162D+01 0.548D-01 0.128D+00 + Coeff: -0.201D+00 0.203D+00 0.885D+00-0.417D+00-0.183D+01 0.118D+01 + Coeff: 0.422D+00 0.873D+00-0.713D+01 0.646D+01 0.911D+00-0.216D+01 + Coeff: 0.162D+01 0.548D-01 0.128D+00 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=8.20D-08 MaxDP=3.91D-06 DE= 2.94D-09 OVMax= 7.99D-06 + + Cycle 125 Pass 1 IDiag 1: + E= -668.941347914255 Delta-E= -0.000000006126 Rises=F Damp=F + DIIS: error= 4.62D-05 at cycle 113 NSaved= 16. + NSaved=16 IEnMin= 2 EnMin= -668.941347934283 IErMin=10 ErrMin= 2.10D-06 + ErrMax= 4.62D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.35D-07 BMatP= 4.03D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.62D-15 + Inversion failed. Reducing to 15 matrices. + Coeff-Com: -0.208D+00 0.202D+00 0.884D+00-0.413D+00-0.187D+01 0.121D+01 + Coeff-Com: 0.438D+00 0.894D+00-0.730D+01 0.660D+01 0.918D+00-0.211D+01 + Coeff-Com: 0.151D+01 0.114D+00 0.134D+00 + Coeff: -0.208D+00 0.202D+00 0.884D+00-0.413D+00-0.187D+01 0.121D+01 + Coeff: 0.438D+00 0.894D+00-0.730D+01 0.660D+01 0.918D+00-0.211D+01 + Coeff: 0.151D+01 0.114D+00 0.134D+00 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=9.44D-09 MaxDP=4.05D-07 DE=-6.13D-09 OVMax= 6.98D-07 + + Density matrix is not changing but DIIS error= 4.62D-05 CofLast= 1.34D-01. + Cycle 126 Pass 1 IDiag 1: + E= -668.941347913573 Delta-E= 0.000000000681 Rises=F Damp=F + DIIS: error= 5.04D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -668.941347913573 IErMin= 1 ErrMin= 5.04D-05 + ErrMax= 5.04D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.49D-07 BMatP= 1.49D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=8.12D-07 MaxDP=4.69D-05 DE= 6.81D-10 OVMax= 1.05D-04 + + Cycle 127 Pass 1 IDiag 1: + E= -668.941347936308 Delta-E= -0.000000022735 Rises=F Damp=F + DIIS: error= 2.56D-05 at cycle 115 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -668.941347936308 IErMin= 2 ErrMin= 2.56D-05 + ErrMax= 2.56D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.75D-08 BMatP= 1.49D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.305D+00 0.695D+00 + Coeff: 0.305D+00 0.695D+00 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=4.95D-07 MaxDP=3.35D-05 DE=-2.27D-08 OVMax= 7.76D-05 + + Cycle 128 Pass 1 IDiag 1: + E= -668.941347932472 Delta-E= 0.000000003836 Rises=F Damp=F + DIIS: error= 1.93D-05 at cycle 116 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -668.941347936308 IErMin= 3 ErrMin= 1.93D-05 + ErrMax= 1.93D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.00D-08 BMatP= 6.75D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.223D-01 0.406D+00 0.616D+00 + Coeff: -0.223D-01 0.406D+00 0.616D+00 + Gap= 0.322 Goal= None Shift= 0.000 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=1.66D-07 MaxDP=8.72D-06 DE= 3.84D-09 OVMax= 2.62D-05 + + >>>>>>>>>> Convergence criterion not met. + SCF Done: E(UwB97XD) = -668.941347932 A.U. after 129 cycles + NFock=128 Conv=0.17D-06 -V/T= 2.0059 + = 0.0000 = 0.0000 = 3.0000 =12.0207 S= 3.0030 + = 0.000000000000E+00 + KE= 6.650507302662D+02 PE=-2.332439378285D+03 EE= 6.186414516098D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 12.0207, after 12.0001 + Convergence failure -- run terminated. + Error termination via Lnk1e in /usr/local/g09/l502.exe at Sat Aug 10 05:43:16 2024. + Job cpu time: 0 days 7 hours 15 minutes 49.5 seconds. + File lengths (MBytes): RWF= 95 Int= 0 D2E= 0 Chk= 4 Scr= 1 +cd .. +cd conformer1 +cat input.log + 5 C 5.181087 3.544681 2.459397 1.475922 0.000000 + 6 C 5.552768 4.129359 2.870776 2.466636 1.486578 + 7 C 4.787405 3.696884 2.480587 2.812437 2.484977 + 8 C 3.429531 2.579423 1.484852 2.475214 2.864532 + 9 H 4.933658 5.605779 4.985265 5.453682 6.628237 + 10 H 2.339785 1.112940 2.165799 3.266808 3.824156 + 11 H 2.414621 1.100960 2.156572 2.709261 3.701140 + 12 H 4.488076 3.334733 2.225749 1.101297 2.220996 + 13 H 5.607380 3.830483 3.107526 2.227559 1.099950 + 14 H 6.634932 5.217927 3.957975 3.421781 2.253501 + 15 H 5.486412 4.603101 3.472959 3.889165 3.478318 + 16 H 3.207166 2.957523 2.239383 3.441479 3.957046 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.403627 0.000000 + 8 C 2.446552 1.389221 0.000000 + 9 H 6.593718 5.872221 4.983981 0.000000 + 10 H 4.248264 3.767028 2.823919 6.510832 0.000000 + 11 H 4.622114 4.478300 3.500615 6.107698 1.769891 + 12 H 3.094565 3.455955 3.117148 4.907940 4.178898 + 13 H 2.232742 3.269748 3.645734 7.612190 3.908003 + 14 H 1.093675 2.172192 3.424596 7.325177 5.287254 + 15 H 2.154817 1.093999 2.142298 6.226175 4.565899 + 16 H 3.434137 2.164880 1.093837 4.616167 3.150591 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 3.347803 0.000000 + 13 H 3.794102 3.040588 0.000000 + 14 H 5.679818 3.896035 2.788605 0.000000 + 15 H 5.469309 4.448194 4.207237 2.484696 0.000000 + 16 H 4.003350 3.951554 4.724096 4.318491 2.477665 + 16 + 16 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C7H8S(7) + Framework group C1[X(C7H8S)] + Deg. of freedom 42 + Full point group C1 NOp 1 + Rotational constants (GHZ): 3.7052271 0.9270207 0.8362208 + Leave Link 202 at Sun Aug 11 01:55:23 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2SVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 156 basis functions, 268 primitive gaussians, 164 cartesian basis functions + 36 alpha electrons 30 beta electrons + nuclear repulsion energy 380.4633156612 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 300590 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 16 NActive= 16 NUniq= 16 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 off. + R6Disp: Grimme-D2 Dispersion energy= -0.0071839702 Hartrees. + Nuclear repulsion after empirical dispersion term = 380.4561316911 Hartrees. + Leave Link 301 at Sun Aug 11 01:55:23 2024, MaxMem= 4294967296 cpu: 0.8 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2721 LenP2D= 7943. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 156 RedAO= T EigKep= 1.08D-03 NBF= 156 + NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 300590 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 164 164 164 164 164 MxSgAt= 16 MxSgA2= 16. + Leave Link 302 at Sun Aug 11 01:55:23 2024, MaxMem= 4294967296 cpu: 3.1 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Aug 11 01:55:23 2024, MaxMem= 4294967296 cpu: 0.4 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= -0.007969 -0.009882 -0.029333 + Rot= 0.999970 0.005322 0.004441 -0.003434 Ang= 0.89 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 3.0000 =12.0260 S= 3.0037 + Leave Link 401 at Sun Aug 11 01:55:23 2024, MaxMem= 4294967296 cpu: 1.6 + (Enter /usr/local/g09/l502.exe) + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 10. + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=302289774. + IVT= 90270 IEndB= 90270 NGot= 4294967296 MDV= 3994923503 + LenX= 3994923503 LenY= 3994896166 + 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. + Level shift goal 0.100 maximum shift 0.100. + No special actions if energy rises. + Dynamic level shift is on during FON iterations. + 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -668.942885407433 + DIIS: error= 1.24D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -668.942885407433 IErMin= 1 ErrMin= 1.24D-03 + ErrMax= 1.24D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.36D-03 BMatP= 1.36D-03 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.701 Goal= 0.100 Shift= 0.000 + Gap= 0.739 Goal= 0.100 Shift= 0.000 + GapD= 0.701 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.78D-04 MaxDP=3.80D-03 OVMax= 6.21D-03 + + Cycle 2 Pass 1 IDiag 1: + E= -668.943551369023 Delta-E= -0.000665961590 Rises=F Damp=F + DIIS: error= 3.48D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -668.943551369023 IErMin= 2 ErrMin= 3.48D-04 + ErrMax= 3.48D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.44D-05 BMatP= 1.36D-03 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.228D+00 0.123D+01 + Coeff: -0.228D+00 0.123D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=6.72D-05 MaxDP=1.10D-03 DE=-6.66D-04 OVMax= 3.14D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -668.943615237273 Delta-E= -0.000063868250 Rises=F Damp=F + DIIS: error= 9.76D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -668.943615237273 IErMin= 3 ErrMin= 9.76D-05 + ErrMax= 9.76D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.87D-06 BMatP= 7.44D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.764D-02-0.151D+00 0.114D+01 + Coeff: 0.764D-02-0.151D+00 0.114D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.31D-05 MaxDP=5.78D-04 DE=-6.39D-05 OVMax= 1.07D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -668.943619745448 Delta-E= -0.000004508175 Rises=F Damp=F + DIIS: error= 5.91D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -668.943619745448 IErMin= 4 ErrMin= 5.91D-05 + ErrMax= 5.91D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.41D-06 BMatP= 4.87D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.340D-01-0.235D+00 0.518D+00 0.682D+00 + Coeff: 0.340D-01-0.235D+00 0.518D+00 0.682D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=9.82D-06 MaxDP=2.25D-04 DE=-4.51D-06 OVMax= 4.85D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -668.943620919883 Delta-E= -0.000001174435 Rises=F Damp=F + DIIS: error= 1.80D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -668.943620919883 IErMin= 5 ErrMin= 1.80D-05 + ErrMax= 1.80D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.28D-07 BMatP= 2.41D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.272D-02-0.121D-02-0.138D+00 0.805D-01 0.106D+01 + Coeff: 0.272D-02-0.121D-02-0.138D+00 0.805D-01 0.106D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=5.24D-06 MaxDP=1.77D-04 DE=-1.17D-06 OVMax= 3.92D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -668.943621188940 Delta-E= -0.000000269057 Rises=F Damp=F + DIIS: error= 1.60D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -668.943621188940 IErMin= 6 ErrMin= 1.60D-05 + ErrMax= 1.60D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.63D-08 BMatP= 2.28D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.491D-02 0.407D-01-0.146D+00-0.885D-01 0.407D+00 0.792D+00 + Coeff: -0.491D-02 0.407D-01-0.146D+00-0.885D-01 0.407D+00 0.792D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.51D-06 MaxDP=1.38D-04 DE=-2.69D-07 OVMax= 3.19D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -668.943621276227 Delta-E= -0.000000087287 Rises=F Damp=F + DIIS: error= 1.68D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -668.943621276227 IErMin= 6 ErrMin= 1.60D-05 + ErrMax= 1.68D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.74D-08 BMatP= 6.63D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.175D-03-0.140D-02 0.224D-01-0.777D-02-0.159D+00-0.482D-02 + Coeff-Com: 0.115D+01 + Coeff: -0.175D-03-0.140D-02 0.224D-01-0.777D-02-0.159D+00-0.482D-02 + Coeff: 0.115D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.26D-06 MaxDP=1.76D-04 DE=-8.73D-08 OVMax= 3.99D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -668.943621343271 Delta-E= -0.000000067044 Rises=F Damp=F + DIIS: error= 1.61D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -668.943621343271 IErMin= 6 ErrMin= 1.60D-05 + ErrMax= 1.61D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.31D-08 BMatP= 1.74D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.981D-03-0.823D-02 0.304D-01 0.185D-01-0.899D-01-0.160D+00 + Coeff-Com: 0.166D-01 0.119D+01 + Coeff: 0.981D-03-0.823D-02 0.304D-01 0.185D-01-0.899D-01-0.160D+00 + Coeff: 0.166D-01 0.119D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.37D-06 MaxDP=1.94D-04 DE=-6.70D-08 OVMax= 4.39D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -668.943621408869 Delta-E= -0.000000065598 Rises=F Damp=F + DIIS: error= 1.54D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -668.943621408869 IErMin= 9 ErrMin= 1.54D-05 + ErrMax= 1.54D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.16D-08 BMatP= 1.31D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.130D-03 0.254D-02-0.182D-01 0.929D-03 0.100D+00 0.347D-01 + Coeff-Com: -0.594D+00-0.230D+00 0.170D+01 + Coeff: -0.130D-03 0.254D-02-0.182D-01 0.929D-03 0.100D+00 0.347D-01 + Coeff: -0.594D+00-0.230D+00 0.170D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=3.82D-06 MaxDP=3.15D-04 DE=-6.56D-08 OVMax= 7.14D-04 + + Cycle 10 Pass 1 IDiag 1: + E= -668.943621508431 Delta-E= -0.000000099563 Rises=F Damp=F + DIIS: error= 1.43D-05 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -668.943621508431 IErMin=10 ErrMin= 1.43D-05 + ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.03D-08 BMatP= 1.16D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.142D-02 0.117D-01-0.436D-01-0.263D-01 0.122D+00 0.223D+00 + Coeff-Com: 0.684D-01-0.168D+01-0.231D+00 0.256D+01 + Coeff: -0.142D-02 0.117D-01-0.436D-01-0.263D-01 0.122D+00 0.223D+00 + Coeff: 0.684D-01-0.168D+01-0.231D+00 0.256D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=9.06D-06 MaxDP=7.51D-04 DE=-9.96D-08 OVMax= 1.70D-03 + + Cycle 11 Pass 1 IDiag 1: + E= -668.943621719393 Delta-E= -0.000000210962 Rises=F Damp=F + DIIS: error= 1.20D-05 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -668.943621719393 IErMin=11 ErrMin= 1.20D-05 + ErrMax= 1.20D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.68D-09 BMatP= 1.03D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.311D-03-0.487D-02 0.321D-01 0.145D-02-0.169D+00-0.889D-01 + Coeff-Com: 0.944D+00 0.515D+00-0.272D+01-0.281D+00 0.278D+01 + Coeff: 0.311D-03-0.487D-02 0.321D-01 0.145D-02-0.169D+00-0.889D-01 + Coeff: 0.944D+00 0.515D+00-0.272D+01-0.281D+00 0.278D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.87D-05 MaxDP=1.56D-03 DE=-2.11D-07 OVMax= 3.52D-03 + + Cycle 12 Pass 1 IDiag 1: + E= -668.943622045682 Delta-E= -0.000000326289 Rises=F Damp=F + DIIS: error= 7.31D-06 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -668.943622045682 IErMin=12 ErrMin= 7.31D-06 + ErrMax= 7.31D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.88D-09 BMatP= 7.68D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.160D-02-0.139D-01 0.577D-01 0.286D-01-0.192D+00-0.271D+00 + Coeff-Com: 0.293D+00 0.198D+01-0.810D+00-0.277D+01 0.111D+01 0.160D+01 + Coeff: 0.160D-02-0.139D-01 0.577D-01 0.286D-01-0.192D+00-0.271D+00 + Coeff: 0.293D+00 0.198D+01-0.810D+00-0.277D+01 0.111D+01 0.160D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.94D-05 MaxDP=1.61D-03 DE=-3.26D-07 OVMax= 3.64D-03 + + Cycle 13 Pass 1 IDiag 1: + E= -668.943622227815 Delta-E= -0.000000182133 Rises=F Damp=F + DIIS: error= 2.66D-06 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -668.943622227815 IErMin=13 ErrMin= 2.66D-06 + ErrMax= 2.66D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.95D-10 BMatP= 3.88D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.130D-04 0.742D-03-0.836D-02 0.283D-02 0.494D-01 0.207D-01 + Coeff-Com: -0.361D+00-0.286D-01 0.103D+01-0.134D+00-0.102D+01 0.753D-01 + Coeff-Com: 0.137D+01 + Coeff: 0.130D-04 0.742D-03-0.836D-02 0.283D-02 0.494D-01 0.207D-01 + Coeff: -0.361D+00-0.286D-01 0.103D+01-0.134D+00-0.102D+01 0.753D-01 + Coeff: 0.137D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=8.84D-06 MaxDP=7.33D-04 DE=-1.82D-07 OVMax= 1.66D-03 + + Cycle 14 Pass 1 IDiag 1: + E= -668.943622258554 Delta-E= -0.000000030739 Rises=F Damp=F + DIIS: error= 9.89D-07 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -668.943622258554 IErMin=14 ErrMin= 9.89D-07 + ErrMax= 9.89D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.51D-10 BMatP= 9.95D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.411D-03 0.372D-02-0.166D-01-0.652D-02 0.562D-01 0.790D-01 + Coeff-Com: -0.143D+00-0.529D+00 0.368D+00 0.716D+00-0.430D+00-0.431D+00 + Coeff-Com: 0.252D+00 0.108D+01 + Coeff: -0.411D-03 0.372D-02-0.166D-01-0.652D-02 0.562D-01 0.790D-01 + Coeff: -0.143D+00-0.529D+00 0.368D+00 0.716D+00-0.430D+00-0.431D+00 + Coeff: 0.252D+00 0.108D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.53D-06 MaxDP=2.10D-04 DE=-3.07D-08 OVMax= 4.74D-04 + + Cycle 15 Pass 1 IDiag 1: + E= -668.943622261389 Delta-E= -0.000000002835 Rises=F Damp=F + DIIS: error= 5.55D-07 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -668.943622261389 IErMin=15 ErrMin= 5.55D-07 + ErrMax= 5.55D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.93D-11 BMatP= 2.51D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.406D-04-0.568D-03 0.377D-02 0.399D-03-0.188D-01-0.107D-01 + Coeff-Com: 0.949D-01 0.778D-01-0.278D+00-0.628D-01 0.284D+00 0.274D-01 + Coeff-Com: -0.328D+00-0.171D+00 0.138D+01 + Coeff: 0.406D-04-0.568D-03 0.377D-02 0.399D-03-0.188D-01-0.107D-01 + Coeff: 0.949D-01 0.778D-01-0.278D+00-0.628D-01 0.284D+00 0.274D-01 + Coeff: -0.328D+00-0.171D+00 0.138D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=7.11D-07 MaxDP=5.77D-05 DE=-2.84D-09 OVMax= 1.30D-04 + + Cycle 16 Pass 1 IDiag 1: + E= -668.943622261789 Delta-E= -0.000000000400 Rises=F Damp=F + DIIS: error= 3.24D-07 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -668.943622261789 IErMin=16 ErrMin= 3.24D-07 + ErrMax= 3.24D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.44D-11 BMatP= 6.93D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.119D-03-0.110D-02 0.512D-02 0.192D-02-0.183D-01-0.229D-01 + Coeff-Com: 0.501D-01 0.161D+00-0.132D+00-0.214D+00 0.151D+00 0.129D+00 + Coeff-Com: -0.110D+00-0.375D+00 0.209D+00 0.116D+01 + Coeff: 0.119D-03-0.110D-02 0.512D-02 0.192D-02-0.183D-01-0.229D-01 + Coeff: 0.501D-01 0.161D+00-0.132D+00-0.214D+00 0.151D+00 0.129D+00 + Coeff: -0.110D+00-0.375D+00 0.209D+00 0.116D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.37D-07 MaxDP=1.77D-05 DE=-4.00D-10 OVMax= 3.98D-05 + + Cycle 17 Pass 1 IDiag 1: + E= -668.943622261876 Delta-E= -0.000000000087 Rises=F Damp=F + DIIS: error= 1.44D-07 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=17 EnMin= -668.943622261876 IErMin=17 ErrMin= 1.44D-07 + ErrMax= 1.44D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.60D-12 BMatP= 2.44D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.352D-07 0.649D-04-0.706D-03 0.846D-04 0.441D-02 0.777D-03 + Coeff-Com: -0.275D-01-0.629D-02 0.848D-01-0.930D-02-0.847D-01 0.156D-01 + Coeff-Com: 0.103D+00-0.193D-01-0.476D+00 0.260D+00 0.115D+01 + Coeff: -0.352D-07 0.649D-04-0.706D-03 0.846D-04 0.441D-02 0.777D-03 + Coeff: -0.275D-01-0.629D-02 0.848D-01-0.930D-02-0.847D-01 0.156D-01 + Coeff: 0.103D+00-0.193D-01-0.476D+00 0.260D+00 0.115D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.09D-07 MaxDP=7.46D-06 DE=-8.66D-11 OVMax= 1.66D-05 + + Cycle 18 Pass 1 IDiag 1: + E= -668.943622261892 Delta-E= -0.000000000016 Rises=F Damp=F + DIIS: error= 4.34D-08 at cycle 18 NSaved= 18. + NSaved=18 IEnMin=18 EnMin= -668.943622261892 IErMin=18 ErrMin= 4.34D-08 + ErrMax= 4.34D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.97D-13 BMatP= 6.60D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.198D-04 0.198D-03-0.101D-02-0.316D-03 0.416D-02 0.387D-02 + Coeff-Com: -0.152D-01-0.286D-01 0.442D-01 0.323D-01-0.474D-01-0.150D-01 + Coeff-Com: 0.433D-01 0.536D-01-0.146D+00-0.123D+00 0.253D+00 0.943D+00 + Coeff: -0.198D-04 0.198D-03-0.101D-02-0.316D-03 0.416D-02 0.387D-02 + Coeff: -0.152D-01-0.286D-01 0.442D-01 0.323D-01-0.474D-01-0.150D-01 + Coeff: 0.433D-01 0.536D-01-0.146D+00-0.123D+00 0.253D+00 0.943D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.28D-08 MaxDP=1.19D-06 DE=-1.59D-11 OVMax= 2.67D-06 + + Cycle 19 Pass 1 IDiag 1: + E= -668.943622261902 Delta-E= -0.000000000010 Rises=F Damp=F + DIIS: error= 1.91D-08 at cycle 19 NSaved= 19. + NSaved=19 IEnMin=19 EnMin= -668.943622261902 IErMin=19 ErrMin= 1.91D-08 + ErrMax= 1.91D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.83D-13 BMatP= 9.97D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.186D-05 0.810D-05 0.252D-04-0.609D-04-0.331D-03 0.191D-03 + Coeff-Com: 0.343D-02-0.189D-02-0.101D-01 0.474D-02 0.942D-02-0.372D-02 + Coeff-Com: -0.140D-01 0.115D-01 0.755D-01-0.749D-01-0.211D+00 0.179D+00 + Coeff-Com: 0.103D+01 + Coeff: -0.186D-05 0.810D-05 0.252D-04-0.609D-04-0.331D-03 0.191D-03 + Coeff: 0.343D-02-0.189D-02-0.101D-01 0.474D-02 0.942D-02-0.372D-02 + Coeff: -0.140D-01 0.115D-01 0.755D-01-0.749D-01-0.211D+00 0.179D+00 + Coeff: 0.103D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=7.66D-09 MaxDP=3.15D-07 DE=-1.00D-11 OVMax= 7.34D-07 + + SCF Done: E(UwB97XD) = -668.943622262 A.U. after 19 cycles + NFock= 19 Conv=0.77D-08 -V/T= 2.0059 + = 0.0000 = 0.0000 = 3.0000 =12.0260 S= 3.0037 + = 0.000000000000E+00 + KE= 6.650266173365D+02 PE=-2.333696802948D+03 EE= 6.192704316587D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 12.0260, after 12.0001 + Leave Link 502 at Sun Aug 11 01:56:38 2024, MaxMem= 4294967296 cpu: 1189.9 + (Enter /usr/local/g09/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Sun Aug 11 01:56:38 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2721 LenP2D= 7943. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + Leave Link 701 at Sun Aug 11 01:56:38 2024, MaxMem= 4294967296 cpu: 2.1 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Aug 11 01:56:38 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/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=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 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= 2527 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 Sun Aug 11 01:56:45 2024, MaxMem= 4294967296 cpu: 113.2 + (Enter /usr/local/g09/l716.exe) + Dipole = 6.07553182D-01-5.77209544D-02 9.24711309D-02 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 16 0.000084104 -0.000064724 0.000156382 + 2 6 -0.000058651 -0.000060821 -0.000376049 + 3 6 -0.000139494 0.000101039 0.000130368 + 4 6 0.000280905 0.000135372 0.000088588 + 5 6 -0.000154093 0.000047048 0.000028112 + 6 6 0.000138861 -0.000015803 -0.000034925 + 7 6 0.000021033 0.000045783 0.000010987 + 8 6 -0.000091449 -0.000171193 -0.000181899 + 9 1 0.000002529 0.000003639 0.000004037 + 10 1 -0.000023623 0.000002420 0.000038493 + 11 1 -0.000071257 0.000015064 0.000016830 + 12 1 -0.000053633 -0.000046342 0.000053038 + 13 1 0.000051530 -0.000039607 0.000037732 + 14 1 -0.000016097 0.000048541 0.000037437 + 15 1 0.000042811 -0.000035962 -0.000013076 + 16 1 -0.000013478 0.000035542 0.000003945 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000376049 RMS 0.000100712 + Leave Link 716 at Sun Aug 11 01:56:45 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000215363 RMS 0.000061284 + Search for a local minimum. + Step number 69 out of a maximum of 84 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .61284D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 46 51 52 53 54 + 55 56 57 58 59 + 60 61 62 63 64 + 65 66 67 68 69 + DE= -2.02D-06 DEPred=-6.47D-07 R= 3.12D+00 + TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 4.0386D-01 3.7632D-01 + Trust test= 3.12D+00 RLast= 1.25D-01 DXMaxT set to 3.76D-01 + ITU= 1 0 0 0 0 0 -1 -1 0 1 0 0 1 1 -1 1 1 1 1 1 + ITU= 0 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 + ITU= 1 1 1 1 1 0 -1 1 0 -1 0 0 -1 0 0 0 1 0 0 1 + ITU= 0 0 0 0 0 0 1 0 0 + Eigenvalues --- 0.00003 0.00005 0.00046 0.00101 0.00300 + Eigenvalues --- 0.00589 0.00980 0.01268 0.01560 0.01881 + Eigenvalues --- 0.02098 0.02331 0.03870 0.04115 0.04938 + Eigenvalues --- 0.08413 0.08868 0.09556 0.10313 0.10655 + Eigenvalues --- 0.11135 0.11527 0.13092 0.14414 0.15625 + Eigenvalues --- 0.17693 0.18911 0.21651 0.25946 0.28733 + Eigenvalues --- 0.33550 0.34365 0.35430 0.35536 0.36666 + Eigenvalues --- 0.38319 0.38469 0.38553 0.38597 0.41202 + Eigenvalues --- 0.42737 0.71662 + Eigenvalue 1 is 3.38D-05 Eigenvector: + D1 D3 D2 A1 R2 + 1 -0.53315 -0.52950 -0.52695 -0.34810 0.17183 + D6 D8 D4 D15 D14 + 1 -0.04187 -0.03691 -0.03227 -0.02067 -0.02013 + Eigenvalue 2 is 5.05D-05 Eigenvector: + R2 D2 D1 D3 A1 + 1 0.97001 0.12748 0.12710 0.12704 -0.09241 + D6 D4 D8 D7 D5 + 1 -0.02173 -0.02104 -0.02023 -0.01322 -0.01253 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 69 68 67 66 65 + RFO step: Lambda=-4.63417055D-07. + NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 7.33D-08 SmlDif= 1.00D-05 + RMS Error= 0.2372032599D-03 NUsed= 5 EDIIS=F + Point number 5 has GDIIS coefficient -1.34D+01 and has been removed + DidBck=F Rises=F RFO-DIIS coefs: 3.76616 -2.55013 -7.15445 6.93842 0.00000 + Iteration 1 RMS(Cart)= 0.16242060 RMS(Int)= 0.00980001 + Iteration 2 RMS(Cart)= 0.03215428 RMS(Int)= 0.00033615 + Iteration 3 RMS(Cart)= 0.00039999 RMS(Int)= 0.00000962 + Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000962 + ITry= 1 IFail=0 DXMaxC= 1.17D+00 DCOld= 1.00D+10 DXMaxT= 3.76D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 3.44067 -0.00016 0.00044 -0.00007 0.00037 3.44103 + R2 9.32326 0.00000 0.20221 -0.00226 0.19995 9.52321 + R3 2.81240 0.00011 -0.00030 0.00014 -0.00016 2.81224 + R4 2.10315 -0.00003 0.00020 -0.00005 0.00015 2.10331 + R5 2.08051 0.00003 -0.00020 0.00007 -0.00013 2.08038 + R6 2.79859 0.00022 -0.00005 -0.00008 -0.00013 2.79845 + R7 2.80596 0.00011 -0.00037 0.00012 -0.00025 2.80571 + R8 2.78909 -0.00006 0.00020 0.00004 0.00025 2.78933 + R9 2.08115 -0.00001 0.00001 0.00000 0.00002 2.08117 + R10 2.80922 0.00007 -0.00033 0.00009 -0.00023 2.80899 + R11 2.07860 0.00007 -0.00011 -0.00001 -0.00012 2.07848 + R12 2.65247 0.00010 0.00032 -0.00029 0.00004 2.65251 + R13 2.06675 0.00001 -0.00003 0.00002 -0.00001 2.06673 + R14 2.62525 0.00016 -0.00068 0.00014 -0.00054 2.62471 + R15 2.06736 0.00003 -0.00007 0.00002 -0.00005 2.06731 + R16 2.06705 0.00000 -0.00001 0.00005 0.00003 2.06709 + A1 1.78214 -0.00005 -0.12014 -0.04148 -0.16162 1.62052 + A2 1.99130 0.00018 -0.00045 -0.00003 -0.00048 1.99083 + A3 1.80004 -0.00004 -0.00103 0.00029 -0.00074 1.79930 + A4 1.90189 -0.00012 0.00111 -0.00011 0.00100 1.90289 + A5 1.95353 0.00000 -0.00041 0.00018 -0.00022 1.95330 + A6 1.95351 -0.00004 0.00045 -0.00016 0.00028 1.95380 + A7 1.85272 0.00001 0.00028 -0.00014 0.00014 1.85286 + A8 2.13380 0.00011 0.00004 0.00005 0.00013 2.13394 + A9 2.10065 -0.00014 -0.00011 0.00013 0.00006 2.10071 + A10 1.97476 0.00001 0.00008 -0.00005 0.00005 1.97481 + A11 1.96453 0.00003 -0.00013 0.00000 -0.00014 1.96438 + A12 2.06523 -0.00003 -0.00033 0.00005 -0.00027 2.06496 + A13 2.06487 0.00003 -0.00056 0.00004 -0.00051 2.06436 + A14 1.96763 0.00003 -0.00027 0.00008 -0.00019 1.96744 + A15 2.07682 0.00002 -0.00019 -0.00001 -0.00020 2.07662 + A16 2.06991 -0.00005 0.00025 -0.00014 0.00010 2.07001 + A17 2.06924 -0.00001 -0.00006 0.00012 0.00006 2.06930 + A18 2.11095 -0.00003 0.00011 -0.00004 0.00007 2.11102 + A19 2.10080 0.00004 -0.00005 -0.00009 -0.00015 2.10066 + A20 2.13502 0.00004 -0.00009 0.00003 -0.00007 2.13495 + A21 2.07223 -0.00004 0.00002 0.00001 0.00003 2.07226 + A22 2.07282 0.00000 0.00007 -0.00005 0.00003 2.07285 + A23 2.08207 -0.00006 0.00031 -0.00012 0.00018 2.08225 + A24 2.09063 0.00003 -0.00027 0.00003 -0.00023 2.09039 + A25 2.10993 0.00004 -0.00003 0.00007 0.00004 2.10997 + D1 -0.36228 0.00003 -0.13309 -0.04478 -0.17787 -0.54014 + D2 -2.48512 -0.00005 -0.13166 -0.04518 -0.17684 -2.66196 + D3 1.83499 0.00001 -0.13194 -0.04511 -0.17704 1.65795 + D4 2.37092 -0.00003 0.00332 -0.00207 0.00126 2.37218 + D5 -1.20219 -0.00006 0.00370 -0.00174 0.00195 -1.20023 + D6 -1.87653 0.00005 0.00142 -0.00159 -0.00017 -1.87670 + D7 0.83355 0.00002 0.00179 -0.00126 0.00052 0.83407 + D8 0.20103 0.00003 0.00181 -0.00176 0.00006 0.20109 + D9 2.91112 0.00000 0.00219 -0.00143 0.00075 2.91186 + D10 1.88153 -0.00004 0.00062 0.00008 0.00071 1.88223 + D11 -1.89125 0.00001 -0.00105 0.00022 -0.00084 -1.89208 + D12 -0.85673 0.00003 0.00034 -0.00027 0.00006 -0.85667 + D13 1.65368 0.00008 -0.00134 -0.00013 -0.00148 1.65220 + D14 -2.28679 -0.00004 -0.00150 0.00032 -0.00118 -2.28796 + D15 0.89041 -0.00001 -0.00173 0.00085 -0.00088 0.88953 + D16 0.45998 -0.00004 -0.00117 0.00065 -0.00053 0.45945 + D17 -2.64601 -0.00001 -0.00141 0.00118 -0.00023 -2.64624 + D18 0.88805 -0.00002 0.00063 -0.00036 0.00027 0.88831 + D19 -1.65396 -0.00001 0.00089 -0.00020 0.00068 -1.65327 + D20 -1.62251 -0.00005 0.00222 -0.00050 0.00172 -1.62079 + D21 2.11867 -0.00003 0.00247 -0.00034 0.00213 2.12081 + D22 -0.52446 -0.00001 -0.00084 0.00064 -0.00020 -0.52466 + D23 2.54626 -0.00002 -0.00100 0.00055 -0.00045 2.54581 + D24 2.02013 0.00000 -0.00125 0.00053 -0.00073 2.01941 + D25 -1.19233 -0.00001 -0.00141 0.00044 -0.00098 -1.19331 + D26 0.12676 0.00001 -0.00002 -0.00029 -0.00031 0.12645 + D27 -3.10068 0.00001 -0.00007 -0.00040 -0.00047 -3.10114 + D28 -2.94438 0.00003 0.00013 -0.00021 -0.00008 -2.94446 + D29 0.11137 0.00003 0.00008 -0.00031 -0.00023 0.11114 + D30 -0.09403 -0.00001 0.00111 -0.00036 0.00075 -0.09329 + D31 3.01155 -0.00004 0.00134 -0.00090 0.00044 3.01199 + D32 3.13343 -0.00001 0.00116 -0.00026 0.00090 3.13433 + D33 -0.04417 -0.00004 0.00139 -0.00080 0.00059 -0.04358 + Item Value Threshold Converged? + Maximum Force 0.000215 0.000450 YES + RMS Force 0.000061 0.000300 YES + Maximum Displacement 1.167334 0.001800 NO + RMS Displacement 0.190391 0.001200 NO + Predicted change in Energy=-1.539058D-06 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Aug 11 01:56:45 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 -2.864786 -1.641155 -0.962366 + 2 6 0 -1.436875 -1.502662 0.159072 + 3 6 0 -0.624419 -0.272154 -0.042001 + 4 6 0 -0.135302 0.546172 1.091184 + 5 6 0 1.319794 0.412149 1.299664 + 6 6 0 2.100587 0.625274 0.052873 + 7 6 0 1.510026 0.287334 -1.174831 + 8 6 0 0.179388 -0.097239 -1.278000 + 9 1 0 -3.464703 3.355719 -1.222336 + 10 1 0 -0.854242 -2.425486 -0.059451 + 11 1 0 -1.786145 -1.599751 1.198563 + 12 1 0 -0.598536 1.530442 1.262953 + 13 1 0 1.687880 -0.320600 2.032696 + 14 1 0 3.086883 1.097043 0.080545 + 15 1 0 2.095995 0.406936 -2.090863 + 16 1 0 -0.290038 -0.239049 -2.255777 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 S 0.000000 + 2 C 1.820915 0.000000 + 3 C 2.782172 1.488175 0.000000 + 4 C 4.056051 2.600124 1.480878 0.000000 + 5 C 5.181076 3.544951 2.459329 1.476052 0.000000 + 6 C 5.551787 4.129531 2.870546 2.466485 1.486455 + 7 C 4.785728 3.696973 2.480360 2.812281 2.484933 + 8 C 3.427871 2.579282 1.484720 2.475083 2.864324 + 9 H 5.039467 5.442815 4.756245 4.932629 6.157636 + 10 H 2.339384 1.113022 2.165632 3.266739 3.824369 + 11 H 2.415532 1.100890 2.156645 2.709575 3.702002 + 12 H 4.488537 3.334829 2.225518 1.101308 2.220792 + 13 H 5.607230 3.830383 3.106999 2.227495 1.099885 + 14 H 6.633834 5.218143 3.957712 3.421597 2.253427 + 15 H 5.484299 4.603253 3.472701 3.888894 3.478245 + 16 H 3.204395 2.956932 2.239132 3.441316 3.956864 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.403646 0.000000 + 8 C 2.446273 1.388934 0.000000 + 9 H 6.328818 5.845098 5.020499 0.000000 + 10 H 4.248619 3.767390 2.823824 6.448964 0.000000 + 11 H 4.622773 4.478709 3.500603 5.764979 1.769995 + 12 H 3.093363 3.454583 3.116240 4.209894 4.178936 + 13 H 2.232645 3.269472 3.645017 7.117560 3.907686 + 14 H 1.093669 2.172113 3.424249 7.051411 5.287747 + 15 H 2.154831 1.093974 2.142037 6.353819 4.566524 + 16 H 3.433949 2.164660 1.093855 4.906001 3.150029 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 3.348532 0.000000 + 13 H 3.794846 3.040816 0.000000 + 14 H 5.680587 3.894643 2.788873 0.000000 + 15 H 5.469746 4.446442 4.207090 2.484577 0.000000 + 16 H 4.002788 3.950662 4.723326 4.318233 2.477427 + 16 + 16 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C7H8S(7) + Framework group C1[X(C7H8S)] + Deg. of freedom 42 + Full point group C1 NOp 1 + Rotational constants (GHZ): 3.7179961 0.9267617 0.8409339 + Leave Link 202 at Sun Aug 11 01:56:45 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2SVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 156 basis functions, 268 primitive gaussians, 164 cartesian basis functions + 36 alpha electrons 30 beta electrons + nuclear repulsion energy 380.6391369219 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 300590 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 16 NActive= 16 NUniq= 16 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 off. + R6Disp: Grimme-D2 Dispersion energy= -0.0071987936 Hartrees. + Nuclear repulsion after empirical dispersion term = 380.6319381283 Hartrees. + Leave Link 301 at Sun Aug 11 01:56:45 2024, MaxMem= 4294967296 cpu: 0.8 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2729 LenP2D= 7959. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 156 RedAO= T EigKep= 1.07D-03 NBF= 156 + NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 300590 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 164 164 164 164 164 MxSgAt= 16 MxSgA2= 16. + Leave Link 302 at Sun Aug 11 01:56:45 2024, MaxMem= 4294967296 cpu: 3.2 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Aug 11 01:56:45 2024, MaxMem= 4294967296 cpu: 0.4 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= -0.011168 -0.024877 -0.089411 + Rot= 0.999748 0.015088 0.014187 -0.008654 Ang= 2.57 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 3.0000 =12.0261 S= 3.0037 + Leave Link 401 at Sun Aug 11 01:56:46 2024, MaxMem= 4294967296 cpu: 1.6 + (Enter /usr/local/g09/l502.exe) + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 10. + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=302289774. + IVT= 90270 IEndB= 90270 NGot= 4294967296 MDV= 3994923503 + LenX= 3994923503 LenY= 3994896166 + 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. + Level shift goal 0.100 maximum shift 0.100. + No special actions if energy rises. + Dynamic level shift is on during FON iterations. + 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -668.937801597154 + DIIS: error= 2.99D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -668.937801597154 IErMin= 1 ErrMin= 2.99D-03 + ErrMax= 2.99D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.07D-02 BMatP= 1.07D-02 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.702 Goal= 0.100 Shift= 0.000 + T= 113. Gap= 0.319 NK=4 IS= 37 IE= 45 IFin= 36 + NO(<0.9)= 0 NV(>0.1)= 0 36.00e < EF 0.00e >EF Err=0.0D+00 + Gap= 0.738 Goal= 0.100 Shift= 0.000 + T= 113. Gap= 0.237 NK=4 IS= 31 IE= 35 IFin= 30 + NO(<0.9)= 0 NV(>0.1)= 0 30.00e < EF 0.00e >EF Err=0.0D+00 + GapD= 0.702 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=4.86D-04 MaxDP=1.00D-02 OVMax= 1.69D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -668.943062465537 Delta-E= -0.005260868382 Rises=F Damp=F + DIIS: error= 8.43D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -668.943062465537 IErMin= 2 ErrMin= 8.43D-04 + ErrMax= 8.43D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.83D-04 BMatP= 1.07D-02 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.229D+00 0.123D+01 + Coeff: -0.229D+00 0.123D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.87D-04 MaxDP=2.84D-03 DE=-5.26D-03 OVMax= 8.52D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -668.943567109721 Delta-E= -0.000504644184 Rises=F Damp=F + DIIS: error= 2.61D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -668.943567109721 IErMin= 3 ErrMin= 2.61D-04 + ErrMax= 2.61D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.46D-05 BMatP= 5.83D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.212D-01-0.225D+00 0.120D+01 + Coeff: 0.212D-01-0.225D+00 0.120D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=6.45D-05 MaxDP=1.21D-03 DE=-5.05D-04 OVMax= 3.46D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -668.943604472276 Delta-E= -0.000037362555 Rises=F Damp=F + DIIS: error= 1.39D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -668.943604472276 IErMin= 4 ErrMin= 1.39D-04 + ErrMax= 1.39D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.39D-05 BMatP= 3.46D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.323D-01-0.220D+00 0.493D+00 0.694D+00 + Coeff: 0.323D-01-0.220D+00 0.493D+00 0.694D+00 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.33D-05 MaxDP=5.63D-04 DE=-3.74D-05 OVMax= 1.24D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -668.943611939571 Delta-E= -0.000007467295 Rises=F Damp=F + DIIS: error= 8.03D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -668.943611939571 IErMin= 5 ErrMin= 8.03D-05 + ErrMax= 8.03D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.94D-06 BMatP= 1.39D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.602D-03 0.140D-01-0.184D+00 0.112D+00 0.106D+01 + Coeff: 0.602D-03 0.140D-01-0.184D+00 0.112D+00 0.106D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.50D-05 MaxDP=5.17D-04 DE=-7.47D-06 OVMax= 1.22D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -668.943614417215 Delta-E= -0.000002477644 Rises=F Damp=F + DIIS: error= 5.15D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -668.943614417215 IErMin= 6 ErrMin= 5.15D-05 + ErrMax= 5.15D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.14D-07 BMatP= 1.94D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.501D-02 0.407D-01-0.148D+00-0.728D-01 0.377D+00 0.808D+00 + Coeff: -0.501D-02 0.407D-01-0.148D+00-0.728D-01 0.377D+00 0.808D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=7.30D-06 MaxDP=4.11D-04 DE=-2.48D-06 OVMax= 9.80D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -668.943615219756 Delta-E= -0.000000802540 Rises=F Damp=F + DIIS: error= 5.24D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -668.943615219756 IErMin= 6 ErrMin= 5.15D-05 + ErrMax= 5.24D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.74D-07 BMatP= 5.14D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.311D-03-0.869D-03 0.254D-01-0.235D-01-0.176D+00 0.599D-01 + Coeff-Com: 0.112D+01 + Coeff: -0.311D-03-0.869D-03 0.254D-01-0.235D-01-0.176D+00 0.599D-01 + Coeff: 0.112D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=7.04D-06 MaxDP=5.33D-04 DE=-8.03D-07 OVMax= 1.24D-03 + + Cycle 8 Pass 1 IDiag 1: + E= -668.943615871244 Delta-E= -0.000000651488 Rises=F Damp=F + DIIS: error= 4.95D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -668.943615871244 IErMin= 8 ErrMin= 4.95D-05 + ErrMax= 4.95D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.25D-07 BMatP= 1.74D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.110D-02-0.922D-02 0.357D-01 0.153D-01-0.101D+00-0.180D+00 + Coeff-Com: 0.613D-01 0.118D+01 + Coeff: 0.110D-02-0.922D-02 0.357D-01 0.153D-01-0.101D+00-0.180D+00 + Coeff: 0.613D-01 0.118D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=7.41D-06 MaxDP=5.98D-04 DE=-6.51D-07 OVMax= 1.37D-03 + + Cycle 9 Pass 1 IDiag 1: + E= -668.943616501516 Delta-E= -0.000000630272 Rises=F Damp=F + DIIS: error= 4.73D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -668.943616501516 IErMin= 9 ErrMin= 4.73D-05 + ErrMax= 4.73D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.10D-07 BMatP= 1.25D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.815D-04 0.795D-03-0.125D-01 0.103D-01 0.796D-01-0.191D-01 + Coeff-Com: -0.494D+00-0.416D-02 0.144D+01 + Coeff: 0.815D-04 0.795D-03-0.125D-01 0.103D-01 0.796D-01-0.191D-01 + Coeff: -0.494D+00-0.416D-02 0.144D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=9.94D-06 MaxDP=8.16D-04 DE=-6.30D-07 OVMax= 1.86D-03 + + Cycle 10 Pass 1 IDiag 1: + E= -668.943617301338 Delta-E= -0.000000799822 Rises=F Damp=F + DIIS: error= 4.44D-05 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -668.943617301338 IErMin=10 ErrMin= 4.44D-05 + ErrMax= 4.44D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.82D-08 BMatP= 1.10D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.151D-02 0.123D-01-0.478D-01-0.219D-01 0.125D+00 0.245D+00 + Coeff-Com: 0.179D-01-0.156D+01-0.355D+00 0.259D+01 + Coeff: -0.151D-02 0.123D-01-0.478D-01-0.219D-01 0.125D+00 0.245D+00 + Coeff: 0.179D-01-0.156D+01-0.355D+00 0.259D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.49D-05 MaxDP=2.06D-03 DE=-8.00D-07 OVMax= 4.68D-03 + + Cycle 11 Pass 1 IDiag 1: + E= -668.943619119082 Delta-E= -0.000001817744 Rises=F Damp=F + DIIS: error= 3.79D-05 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -668.943619119082 IErMin=11 ErrMin= 3.79D-05 + ErrMax= 3.79D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.58D-08 BMatP= 9.82D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.270D-03-0.488D-02 0.362D-01-0.124D-01-0.187D+00-0.454D-01 + Coeff-Com: 0.937D+00 0.439D+00-0.270D+01-0.678D+00 0.322D+01 + Coeff: 0.270D-03-0.488D-02 0.362D-01-0.124D-01-0.187D+00-0.454D-01 + Coeff: 0.937D+00 0.439D+00-0.270D+01-0.678D+00 0.322D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=6.16D-05 MaxDP=5.10D-03 DE=-1.82D-06 OVMax= 1.16D-02 + + Cycle 12 Pass 1 IDiag 1: + E= -668.943622486299 Delta-E= -0.000003367217 Rises=F Damp=F + DIIS: error= 2.27D-05 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -668.943622486299 IErMin=12 ErrMin= 2.27D-05 + ErrMax= 2.27D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.59D-08 BMatP= 7.58D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.179D-02-0.157D-01 0.685D-01 0.204D-01-0.218D+00-0.294D+00 + Coeff-Com: 0.387D+00 0.194D+01-0.760D+00-0.311D+01 0.136D+01 0.162D+01 + Coeff: 0.179D-02-0.157D-01 0.685D-01 0.204D-01-0.218D+00-0.294D+00 + Coeff: 0.387D+00 0.194D+01-0.760D+00-0.311D+01 0.136D+01 0.162D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=6.66D-05 MaxDP=5.50D-03 DE=-3.37D-06 OVMax= 1.25D-02 + + Cycle 13 Pass 1 IDiag 1: + E= -668.943624316843 Delta-E= -0.000001830544 Rises=F Damp=F + DIIS: error= 6.68D-06 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -668.943624316843 IErMin=13 ErrMin= 6.68D-06 + ErrMax= 6.68D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.98D-09 BMatP= 3.59D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.171D-03-0.889D-03-0.213D-03 0.712D-02 0.155D-01-0.225D-01 + Coeff-Com: -0.185D+00 0.149D+00 0.581D+00-0.241D+00-0.632D+00 0.176D+00 + Coeff-Com: 0.115D+01 + Coeff: 0.171D-03-0.889D-03-0.213D-03 0.712D-02 0.155D-01-0.225D-01 + Coeff: -0.185D+00 0.149D+00 0.581D+00-0.241D+00-0.632D+00 0.176D+00 + Coeff: 0.115D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.93D-05 MaxDP=1.58D-03 DE=-1.83D-06 OVMax= 3.61D-03 + + Cycle 14 Pass 1 IDiag 1: + E= -668.943624497035 Delta-E= -0.000000180192 Rises=F Damp=F + DIIS: error= 2.57D-06 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -668.943624497035 IErMin=14 ErrMin= 2.57D-06 + ErrMax= 2.57D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.39D-09 BMatP= 7.98D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.337D-03 0.294D-02-0.132D-01-0.359D-02 0.400D-01 0.594D-01 + Coeff-Com: -0.776D-01-0.391D+00 0.126D+00 0.621D+00-0.250D+00-0.366D+00 + Coeff-Com: 0.121D-01 0.124D+01 + Coeff: -0.337D-03 0.294D-02-0.132D-01-0.359D-02 0.400D-01 0.594D-01 + Coeff: -0.776D-01-0.391D+00 0.126D+00 0.621D+00-0.250D+00-0.366D+00 + Coeff: 0.121D-01 0.124D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.03D-05 MaxDP=8.46D-04 DE=-1.80D-07 OVMax= 1.93D-03 + + Cycle 15 Pass 1 IDiag 1: + E= -668.943624527243 Delta-E= -0.000000030208 Rises=F Damp=F + DIIS: error= 3.70D-07 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -668.943624527243 IErMin=15 ErrMin= 3.70D-07 + ErrMax= 3.70D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.35D-10 BMatP= 1.39D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.180D-04 0.932D-04 0.123D-04-0.613D-03-0.203D-02 0.353D-02 + Coeff-Com: 0.191D-01-0.154D-01-0.668D-01 0.259D-01 0.672D-01-0.416D-01 + Coeff-Com: -0.123D+00 0.257D+00 0.877D+00 + Coeff: -0.180D-04 0.932D-04 0.123D-04-0.613D-03-0.203D-02 0.353D-02 + Coeff: 0.191D-01-0.154D-01-0.668D-01 0.259D-01 0.672D-01-0.416D-01 + Coeff: -0.123D+00 0.257D+00 0.877D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.46D-06 MaxDP=1.20D-04 DE=-3.02D-08 OVMax= 2.74D-04 + + Cycle 16 Pass 1 IDiag 1: + E= -668.943624527821 Delta-E= -0.000000000578 Rises=F Damp=F + DIIS: error= 1.53D-07 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -668.943624527821 IErMin=16 ErrMin= 1.53D-07 + ErrMax= 1.53D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.99D-11 BMatP= 1.35D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.188D-04-0.181D-03 0.951D-03 0.119D-03-0.357D-02-0.308D-02 + Coeff-Com: 0.111D-01 0.243D-01-0.286D-01-0.369D-01 0.393D-01 0.125D-01 + Coeff-Com: -0.377D-01-0.285D-01 0.223D+00 0.828D+00 + Coeff: 0.188D-04-0.181D-03 0.951D-03 0.119D-03-0.357D-02-0.308D-02 + Coeff: 0.111D-01 0.243D-01-0.286D-01-0.369D-01 0.393D-01 0.125D-01 + Coeff: -0.377D-01-0.285D-01 0.223D+00 0.828D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=9.49D-08 MaxDP=7.03D-06 DE=-5.78D-10 OVMax= 1.64D-05 + + Cycle 17 Pass 1 IDiag 1: + E= -668.943624527842 Delta-E= -0.000000000021 Rises=F Damp=F + DIIS: error= 8.49D-08 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=17 EnMin= -668.943624527842 IErMin=17 ErrMin= 8.49D-08 + ErrMax= 8.49D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.62D-12 BMatP= 1.99D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.299D-05-0.207D-04 0.543D-04 0.987D-04-0.667D-04-0.487D-03 + Coeff-Com: -0.137D-02 0.357D-02 0.507D-02-0.521D-02-0.356D-02 0.603D-02 + Coeff-Com: 0.127D-01-0.544D-01-0.113D+00 0.194D+00 0.957D+00 + Coeff: 0.299D-05-0.207D-04 0.543D-04 0.987D-04-0.667D-04-0.487D-03 + Coeff: -0.137D-02 0.357D-02 0.507D-02-0.521D-02-0.356D-02 0.603D-02 + Coeff: 0.127D-01-0.544D-01-0.113D+00 0.194D+00 0.957D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.61D-08 MaxDP=1.41D-06 DE=-2.09D-11 OVMax= 3.45D-06 + + Cycle 18 Pass 1 IDiag 1: + E= -668.943624527841 Delta-E= 0.000000000002 Rises=F Damp=F + DIIS: error= 3.15D-08 at cycle 18 NSaved= 18. + NSaved=18 IEnMin=17 EnMin= -668.943624527842 IErMin=18 ErrMin= 3.15D-08 + ErrMax= 3.15D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.43D-13 BMatP= 3.62D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.336D-05 0.341D-04-0.192D-03 0.341D-05 0.739D-03 0.622D-03 + Coeff-Com: -0.283D-02-0.434D-02 0.733D-02 0.688D-02-0.939D-02-0.187D-02 + Coeff-Com: 0.115D-01-0.626D-02-0.580D-01-0.791D-01 0.204D+00 0.931D+00 + Coeff: -0.336D-05 0.341D-04-0.192D-03 0.341D-05 0.739D-03 0.622D-03 + Coeff: -0.283D-02-0.434D-02 0.733D-02 0.688D-02-0.939D-02-0.187D-02 + Coeff: 0.115D-01-0.626D-02-0.580D-01-0.791D-01 0.204D+00 0.931D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=7.66D-09 MaxDP=3.25D-07 DE= 1.59D-12 OVMax= 8.74D-07 + + SCF Done: E(UwB97XD) = -668.943624528 A.U. after 18 cycles + NFock= 18 Conv=0.77D-08 -V/T= 2.0059 + = 0.0000 = 0.0000 = 3.0000 =12.0259 S= 3.0037 + = 0.000000000000E+00 + KE= 6.650277643161D+02 PE=-2.334048908916D+03 EE= 6.194455819440D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 12.0259, after 12.0001 + Leave Link 502 at Sun Aug 11 01:57:56 2024, MaxMem= 4294967296 cpu: 1125.0 + (Enter /usr/local/g09/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Sun Aug 11 01:57:56 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2729 LenP2D= 7959. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + Leave Link 701 at Sun Aug 11 01:57:56 2024, MaxMem= 4294967296 cpu: 1.8 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Aug 11 01:57:56 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/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=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 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= 2527 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 Sun Aug 11 01:58:03 2024, MaxMem= 4294967296 cpu: 113.5 + (Enter /usr/local/g09/l716.exe) + Dipole = 6.00474636D-01-3.93078816D-02 1.29574178D-01 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 16 0.000076326 -0.000050598 0.000248177 + 2 6 -0.000024619 -0.000143213 -0.000524584 + 3 6 -0.000142859 0.000075716 0.000178572 + 4 6 0.000351708 0.000199343 0.000114677 + 5 6 -0.000279709 0.000055596 0.000050222 + 6 6 0.000241859 0.000003862 -0.000048339 + 7 6 0.000132671 0.000077183 -0.000003762 + 8 6 -0.000225284 -0.000210469 -0.000276499 + 9 1 -0.000015593 0.000015810 -0.000009783 + 10 1 -0.000034430 0.000027241 0.000061986 + 11 1 -0.000119821 0.000021965 0.000023209 + 12 1 -0.000066729 -0.000069102 0.000081360 + 13 1 0.000069694 -0.000056299 0.000076388 + 14 1 -0.000016961 0.000065242 0.000043758 + 15 1 0.000061970 -0.000054211 -0.000018711 + 16 1 -0.000008224 0.000041934 0.000003329 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000524584 RMS 0.000144881 + Leave Link 716 at Sun Aug 11 01:58:03 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000352523 RMS 0.000096181 + Search for a local minimum. + Step number 70 out of a maximum of 84 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .96181D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 46 47 48 50 51 + 52 53 55 56 57 + 58 59 60 61 63 + 64 65 66 67 68 + 69 70 + DE= -2.27D-06 DEPred=-1.54D-06 R= 1.47D+00 + TightC=F SS= 1.41D+00 RLast= 4.00D-01 DXNew= 6.3290D-01 1.2014D+00 + Trust test= 1.47D+00 RLast= 4.00D-01 DXMaxT set to 6.33D-01 + ITU= 1 1 0 0 0 0 0 -1 -1 0 1 0 0 1 1 -1 1 1 1 1 + ITU= 1 0 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 + ITU= 1 1 1 1 1 1 0 -1 1 0 -1 0 0 -1 0 0 0 1 0 0 + ITU= 1 0 0 0 0 0 0 1 0 0 + Eigenvalues --- 0.00003 0.00005 0.00032 0.00199 0.00296 + Eigenvalues --- 0.00575 0.00973 0.01264 0.01546 0.01869 + Eigenvalues --- 0.02093 0.02330 0.03902 0.04107 0.04878 + Eigenvalues --- 0.08407 0.08826 0.09557 0.10313 0.10637 + Eigenvalues --- 0.11127 0.11526 0.13090 0.14422 0.15586 + Eigenvalues --- 0.17739 0.18880 0.21676 0.25911 0.28707 + Eigenvalues --- 0.33484 0.34386 0.35332 0.35595 0.36658 + Eigenvalues --- 0.38318 0.38468 0.38555 0.38601 0.41160 + Eigenvalues --- 0.42358 0.71605 + Eigenvalue 1 is 2.95D-05 Eigenvector: + R2 D3 D1 D2 D6 + 1 -0.54760 0.45217 0.45175 0.44873 0.14108 + D4 D8 A1 D14 D10 + 1 0.13358 0.12926 0.07670 0.07057 -0.06874 + Eigenvalue 2 is 5.31D-05 Eigenvector: + R2 D3 D1 D2 A1 + 1 0.82746 0.31561 0.31520 0.31431 -0.06951 + D6 D4 D8 D15 D14 + 1 0.05195 0.04930 0.04761 0.03262 0.03261 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 70 69 68 67 66 + RFO step: Lambda=-1.42798027D-06. + NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.38D-07 SmlDif= 1.00D-05 + RMS Error= 0.4345703170D-03 NUsed= 5 EDIIS=F + DidBck=T Rises=F RFO-DIIS coefs: 0.31132 -0.56041 2.00692 -5.66229 4.90445 + Iteration 1 RMS(Cart)= 0.21755350 RMS(Int)= 0.01789574 + Iteration 2 RMS(Cart)= 0.03070740 RMS(Int)= 0.00025944 + Iteration 3 RMS(Cart)= 0.00047116 RMS(Int)= 0.00000176 + Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000176 + ITry= 1 IFail=0 DXMaxC= 1.47D+00 DCOld= 1.00D+10 DXMaxT= 6.33D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 3.44103 -0.00019 -0.00339 -0.00019 -0.00359 3.43744 + R2 9.52321 0.00002 -0.12142 0.01719 -0.10423 9.41898 + R3 2.81224 0.00014 0.00196 0.00007 0.00203 2.81427 + R4 2.10331 -0.00005 0.00017 0.00000 0.00017 2.10347 + R5 2.08038 0.00006 0.00042 0.00002 0.00044 2.08082 + R6 2.79845 0.00028 0.00072 -0.00001 0.00071 2.79917 + R7 2.80571 0.00018 0.00105 0.00009 0.00115 2.80686 + R8 2.78933 -0.00010 -0.00074 -0.00006 -0.00080 2.78853 + R9 2.08117 -0.00002 -0.00024 -0.00002 -0.00026 2.08091 + R10 2.80899 0.00016 0.00017 0.00001 0.00018 2.80917 + R11 2.07848 0.00011 0.00036 -0.00001 0.00035 2.07883 + R12 2.65251 0.00017 -0.00033 -0.00028 -0.00061 2.65190 + R13 2.06673 0.00001 0.00000 0.00001 0.00000 2.06674 + R14 2.62471 0.00033 0.00108 0.00034 0.00142 2.62612 + R15 2.06731 0.00004 0.00015 0.00000 0.00015 2.06746 + R16 2.06709 0.00000 -0.00011 0.00000 -0.00012 2.06697 + A1 1.62052 0.00016 0.19897 -0.00244 0.19653 1.81706 + A2 1.99083 0.00035 0.00234 0.00029 0.00263 1.99346 + A3 1.79930 -0.00007 0.00258 0.00022 0.00280 1.80209 + A4 1.90289 -0.00022 -0.00170 -0.00025 -0.00195 1.90094 + A5 1.95330 -0.00003 0.00011 -0.00006 0.00005 1.95336 + A6 1.95380 -0.00008 -0.00159 -0.00012 -0.00171 1.95209 + A7 1.85286 0.00002 -0.00175 -0.00008 -0.00183 1.85103 + A8 2.13394 0.00008 -0.00261 -0.00044 -0.00305 2.13089 + A9 2.10071 -0.00011 -0.00315 0.00017 -0.00298 2.09772 + A10 1.97481 0.00002 -0.00042 -0.00020 -0.00062 1.97419 + A11 1.96438 0.00005 0.00137 -0.00005 0.00132 1.96571 + A12 2.06496 -0.00003 0.00070 0.00008 0.00078 2.06574 + A13 2.06436 0.00003 0.00217 0.00006 0.00222 2.06659 + A14 1.96744 0.00005 0.00065 0.00007 0.00073 1.96817 + A15 2.07662 0.00002 0.00071 0.00007 0.00077 2.07740 + A16 2.07001 -0.00007 -0.00053 0.00007 -0.00045 2.06956 + A17 2.06930 -0.00002 -0.00068 0.00013 -0.00056 2.06874 + A18 2.11102 -0.00004 -0.00001 -0.00004 -0.00005 2.11097 + A19 2.10066 0.00006 0.00070 -0.00004 0.00066 2.10132 + A20 2.13495 0.00003 0.00059 -0.00002 0.00057 2.13553 + A21 2.07226 -0.00004 -0.00028 0.00006 -0.00022 2.07204 + A22 2.07285 0.00001 -0.00024 -0.00005 -0.00029 2.07256 + A23 2.08225 -0.00010 0.00022 -0.00016 0.00006 2.08232 + A24 2.09039 0.00005 -0.00008 0.00015 0.00007 2.09047 + A25 2.10997 0.00005 -0.00014 0.00001 -0.00013 2.10984 + D1 -0.54014 0.00004 0.20618 -0.00202 0.20416 -0.33598 + D2 -2.66196 -0.00007 0.20302 -0.00225 0.20077 -2.46119 + D3 1.65795 0.00002 0.20446 -0.00216 0.20230 1.86025 + D4 2.37218 -0.00005 0.02675 0.00180 0.02855 2.40073 + D5 -1.20023 -0.00008 0.00989 0.00046 0.01035 -1.18988 + D6 -1.87670 0.00008 0.03173 0.00223 0.03397 -1.84274 + D7 0.83407 0.00005 0.01487 0.00089 0.01577 0.84984 + D8 0.20109 0.00003 0.02849 0.00201 0.03050 0.23159 + D9 2.91186 0.00000 0.01163 0.00067 0.01230 2.92416 + D10 1.88223 -0.00004 -0.01344 -0.00187 -0.01531 1.86693 + D11 -1.89208 0.00003 -0.00639 -0.00173 -0.00812 -1.90020 + D12 -0.85667 0.00002 0.00292 -0.00071 0.00221 -0.85446 + D13 1.65220 0.00009 0.00996 -0.00056 0.00940 1.66159 + D14 -2.28796 -0.00003 0.01345 0.00234 0.01579 -2.27217 + D15 0.88953 0.00000 0.01337 0.00221 0.01558 0.90511 + D16 0.45945 -0.00004 -0.00243 0.00104 -0.00139 0.45807 + D17 -2.64624 -0.00002 -0.00251 0.00091 -0.00160 -2.64784 + D18 0.88831 -0.00001 -0.00084 -0.00012 -0.00096 0.88735 + D19 -1.65327 0.00000 -0.00197 -0.00048 -0.00244 -1.65572 + D20 -1.62079 -0.00006 -0.00731 -0.00027 -0.00758 -1.62837 + D21 2.12081 -0.00005 -0.00843 -0.00063 -0.00907 2.11174 + D22 -0.52466 -0.00001 -0.00088 0.00068 -0.00021 -0.52487 + D23 2.54581 -0.00003 -0.00083 0.00150 0.00066 2.54647 + D24 2.01941 0.00001 0.00069 0.00103 0.00173 2.02114 + D25 -1.19331 -0.00001 0.00074 0.00185 0.00260 -1.19071 + D26 0.12645 0.00002 0.00170 -0.00036 0.00134 0.12779 + D27 -3.10114 0.00002 0.00275 -0.00052 0.00223 -3.09891 + D28 -2.94446 0.00004 0.00168 -0.00118 0.00051 -2.94395 + D29 0.11114 0.00004 0.00273 -0.00134 0.00140 0.11254 + D30 -0.09329 -0.00003 -0.00029 -0.00055 -0.00084 -0.09412 + D31 3.01199 -0.00005 -0.00020 -0.00041 -0.00061 3.01138 + D32 3.13433 -0.00002 -0.00133 -0.00040 -0.00173 3.13260 + D33 -0.04358 -0.00005 -0.00125 -0.00026 -0.00151 -0.04508 + Item Value Threshold Converged? + Maximum Force 0.000353 0.000450 YES + RMS Force 0.000096 0.000300 YES + Maximum Displacement 1.466778 0.001800 NO + RMS Displacement 0.240157 0.001200 NO + Predicted change in Energy=-3.729474D-06 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Aug 11 01:58:03 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 -2.920028 -1.511545 -0.848502 + 2 6 0 -1.430786 -1.482341 0.195591 + 3 6 0 -0.615204 -0.243466 0.061896 + 4 6 0 -0.025840 0.441198 1.235779 + 5 6 0 1.435367 0.256378 1.326317 + 6 6 0 2.136119 0.581216 0.056178 + 7 6 0 1.454644 0.384199 -1.154647 + 8 6 0 0.108828 0.041236 -1.203377 + 9 1 0 -3.691778 3.276484 -1.998521 + 10 1 0 -0.870607 -2.386142 -0.133586 + 11 1 0 -1.723653 -1.669338 1.240449 + 12 1 0 -0.451741 1.408271 1.545552 + 13 1 0 1.832893 -0.554855 1.954030 + 14 1 0 3.135077 1.026362 0.062873 + 15 1 0 1.981134 0.583691 -2.092712 + 16 1 0 -0.428917 0.011623 -2.155395 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 S 0.000000 + 2 C 1.819017 0.000000 + 3 C 2.783714 1.489249 0.000000 + 4 C 4.066172 2.599205 1.481255 0.000000 + 5 C 5.179271 3.537869 2.460375 1.475629 0.000000 + 6 C 5.546414 4.123168 2.872265 2.466806 1.486548 + 7 C 4.777586 3.692266 2.481574 2.812334 2.484329 + 8 C 3.422139 2.578529 1.485326 2.475397 2.864497 + 9 H 4.984312 5.707243 5.108882 5.651429 6.816392 + 10 H 2.340117 1.113110 2.166681 3.253098 3.798914 + 11 H 2.412452 1.101121 2.156562 2.708682 3.700698 + 12 H 4.511016 3.337149 2.226251 1.101173 2.221733 + 13 H 5.599973 3.821511 3.109713 2.227756 1.100069 + 14 H 6.628414 5.211364 3.959428 3.421918 2.253482 + 15 H 5.473524 4.598481 3.473830 3.889358 3.477751 + 16 H 3.199007 2.960204 2.239676 3.441957 3.956991 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.403325 0.000000 + 8 C 2.447032 1.389683 0.000000 + 9 H 6.741709 5.963481 5.054077 0.000000 + 10 H 4.228667 3.758211 2.827704 6.595629 0.000000 + 11 H 4.622265 4.478290 3.500906 6.231019 1.769030 + 12 H 3.098270 3.460362 3.120839 5.152525 4.170435 + 13 H 2.232588 3.269369 3.646498 7.798963 3.875651 + 14 H 1.093671 2.172230 3.425207 7.477857 5.265860 + 15 H 2.154473 1.094054 2.142593 6.280282 4.559662 + 16 H 3.434370 2.165205 1.093793 4.618461 3.167346 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 3.344029 0.000000 + 13 H 3.794772 3.039782 0.000000 + 14 H 5.679854 3.899930 2.787904 0.000000 + 15 H 5.469146 4.453738 4.206470 2.484771 0.000000 + 16 H 4.004214 3.955775 4.724834 4.318849 2.477809 + 16 + 16 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C7H8S(7) + Framework group C1[X(C7H8S)] + Deg. of freedom 42 + Full point group C1 NOp 1 + Rotational constants (GHZ): 3.6756723 0.9279852 0.8353432 + Leave Link 202 at Sun Aug 11 01:58:03 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2SVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 156 basis functions, 268 primitive gaussians, 164 cartesian basis functions + 36 alpha electrons 30 beta electrons + nuclear repulsion energy 380.4217798989 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 300590 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 16 NActive= 16 NUniq= 16 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 off. + R6Disp: Grimme-D2 Dispersion energy= -0.0071803787 Hartrees. + Nuclear repulsion after empirical dispersion term = 380.4145995202 Hartrees. + Leave Link 301 at Sun Aug 11 01:58:04 2024, MaxMem= 4294967296 cpu: 0.8 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2721 LenP2D= 7935. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 156 RedAO= T EigKep= 1.07D-03 NBF= 156 + NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 300590 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 164 164 164 164 164 MxSgAt= 16 MxSgA2= 16. + Leave Link 302 at Sun Aug 11 01:58:04 2024, MaxMem= 4294967296 cpu: 3.1 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Aug 11 01:58:04 2024, MaxMem= 4294967296 cpu: 0.4 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.025497 0.019919 0.106294 + Rot= 0.999644 -0.018866 -0.016326 0.009500 Ang= -3.06 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 3.0000 =12.0258 S= 3.0037 + Leave Link 401 at Sun Aug 11 01:58:04 2024, MaxMem= 4294967296 cpu: 1.6 + (Enter /usr/local/g09/l502.exe) + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 10. + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=302289774. + IVT= 90270 IEndB= 90270 NGot= 4294967296 MDV= 3994923503 + LenX= 3994923503 LenY= 3994896166 + 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. + Level shift goal 0.100 maximum shift 0.100. + No special actions if energy rises. + Dynamic level shift is on during FON iterations. + 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -668.934446563971 + DIIS: error= 4.28D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -668.934446563971 IErMin= 1 ErrMin= 4.28D-03 + ErrMax= 4.28D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.69D-02 BMatP= 1.69D-02 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.702 Goal= 0.100 Shift= 0.000 + T= 328. Gap= 0.320 NK=4 IS= 37 IE= 45 IFin= 36 + NO(<0.9)= 0 NV(>0.1)= 0 36.00e < EF 0.00e >EF Err=0.0D+00 + Gap= 0.740 Goal= 0.100 Shift= 0.000 + T= 328. Gap= 0.237 NK=4 IS= 31 IE= 35 IFin= 30 + NO(<0.9)= 0 NV(>0.1)= 0 30.00e < EF 0.00e >EF Err=0.0D+00 + GapD= 0.702 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=6.25D-04 MaxDP=1.34D-02 OVMax= 2.19D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -668.942741333496 Delta-E= -0.008294769525 Rises=F Damp=F + DIIS: error= 1.20D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -668.942741333496 IErMin= 2 ErrMin= 1.20D-03 + ErrMax= 1.20D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.25D-04 BMatP= 1.69D-02 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.228D+00 0.123D+01 + Coeff: -0.228D+00 0.123D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + T= 163. Gap= 0.320 NK=4 IS= 37 IE= 45 IFin= 36 + NO(<0.9)= 0 NV(>0.1)= 0 36.00e < EF 0.00e >EF Err=0.0D+00 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + T= 163. Gap= 0.237 NK=4 IS= 31 IE= 35 IFin= 30 + NO(<0.9)= 0 NV(>0.1)= 0 30.00e < EF 0.00e >EF Err=0.0D+00 + GapD= 0.237 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. + RMSDP=2.36D-04 MaxDP=3.87D-03 DE=-8.29D-03 OVMax= 1.10D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -668.943534490467 Delta-E= -0.000793156971 Rises=F Damp=F + DIIS: error= 3.40D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -668.943534490467 IErMin= 3 ErrMin= 3.40D-04 + ErrMax= 3.40D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.15D-05 BMatP= 9.25D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.541D-02-0.138D+00 0.113D+01 + Coeff: 0.541D-02-0.138D+00 0.113D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=8.10D-05 MaxDP=1.95D-03 DE=-7.93D-04 OVMax= 3.77D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -668.943589902799 Delta-E= -0.000055412332 Rises=F Damp=F + DIIS: error= 2.21D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -668.943589902799 IErMin= 4 ErrMin= 2.21D-04 + ErrMax= 2.21D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.17D-05 BMatP= 6.15D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.339D-01-0.235D+00 0.524D+00 0.677D+00 + Coeff: 0.339D-01-0.235D+00 0.524D+00 0.677D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=3.50D-05 MaxDP=8.49D-04 DE=-5.54D-05 OVMax= 1.71D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -668.943605129508 Delta-E= -0.000015226709 Rises=F Damp=F + DIIS: error= 6.70D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -668.943605129508 IErMin= 5 ErrMin= 6.70D-05 + ErrMax= 6.70D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.82D-06 BMatP= 3.17D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.247D-02 0.700D-03-0.144D+00 0.689D-01 0.107D+01 + Coeff: 0.247D-02 0.700D-03-0.144D+00 0.689D-01 0.107D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.87D-05 MaxDP=6.21D-04 DE=-1.52D-05 OVMax= 1.39D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -668.943608565218 Delta-E= -0.000003435709 Rises=F Damp=F + DIIS: error= 5.61D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -668.943608565218 IErMin= 6 ErrMin= 5.61D-05 + ErrMax= 5.61D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.96D-07 BMatP= 2.82D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.464D-02 0.390D-01-0.142D+00-0.865D-01 0.398D+00 0.796D+00 + Coeff: -0.464D-02 0.390D-01-0.142D+00-0.865D-01 0.398D+00 0.796D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=8.79D-06 MaxDP=4.85D-04 DE=-3.44D-06 OVMax= 1.12D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -668.943609643611 Delta-E= -0.000001078393 Rises=F Damp=F + DIIS: error= 5.91D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -668.943609643611 IErMin= 6 ErrMin= 5.61D-05 + ErrMax= 5.91D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.22D-07 BMatP= 7.96D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.378D-03 0.919D-04 0.186D-01-0.105D-01-0.154D+00 0.215D-01 + Coeff-Com: 0.112D+01 + Coeff: -0.378D-03 0.919D-04 0.186D-01-0.105D-01-0.154D+00 0.215D-01 + Coeff: 0.112D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=7.93D-06 MaxDP=6.12D-04 DE=-1.08D-06 OVMax= 1.39D-03 + + Cycle 8 Pass 1 IDiag 1: + E= -668.943610476774 Delta-E= -0.000000833163 Rises=F Damp=F + DIIS: error= 5.66D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -668.943610476774 IErMin= 6 ErrMin= 5.61D-05 + ErrMax= 5.66D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.65D-07 BMatP= 2.22D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.950D-03-0.802D-02 0.296D-01 0.187D-01-0.863D-01-0.164D+00 + Coeff-Com: -0.471D-02 0.121D+01 + Coeff: 0.950D-03-0.802D-02 0.296D-01 0.187D-01-0.863D-01-0.164D+00 + Coeff: -0.471D-02 0.121D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=8.55D-06 MaxDP=6.97D-04 DE=-8.33D-07 OVMax= 1.57D-03 + + Cycle 9 Pass 1 IDiag 1: + E= -668.943611311381 Delta-E= -0.000000834607 Rises=F Damp=F + DIIS: error= 5.44D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -668.943611311381 IErMin= 9 ErrMin= 5.44D-05 + ErrMax= 5.44D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.46D-07 BMatP= 1.65D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.541D-04 0.993D-03-0.127D-01 0.374D-02 0.831D-01 0.557D-02 + Coeff-Com: -0.537D+00-0.119D+00 0.157D+01 + Coeff: 0.541D-04 0.993D-03-0.127D-01 0.374D-02 0.831D-01 0.557D-02 + Coeff: -0.537D+00-0.119D+00 0.157D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.26D-05 MaxDP=1.04D-03 DE=-8.35D-07 OVMax= 2.35D-03 + + Cycle 10 Pass 1 IDiag 1: + E= -668.943612475132 Delta-E= -0.000001163751 Rises=F Damp=F + DIIS: error= 5.07D-05 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -668.943612475132 IErMin=10 ErrMin= 5.07D-05 + ErrMax= 5.07D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.29D-07 BMatP= 1.46D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.140D-02 0.116D-01-0.430D-01-0.269D-01 0.118D+00 0.229D+00 + Coeff-Com: 0.102D+00-0.173D+01-0.182D+00 0.252D+01 + Coeff: -0.140D-02 0.116D-01-0.430D-01-0.269D-01 0.118D+00 0.229D+00 + Coeff: 0.102D+00-0.173D+01-0.182D+00 0.252D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=3.04D-05 MaxDP=2.51D-03 DE=-1.16D-06 OVMax= 5.68D-03 + + Cycle 11 Pass 1 IDiag 1: + E= -668.943614992092 Delta-E= -0.000002516960 Rises=F Damp=F + DIIS: error= 4.29D-05 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -668.943614992092 IErMin=11 ErrMin= 4.29D-05 + ErrMax= 4.29D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.88D-08 BMatP= 1.29D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.351D-04-0.234D-02 0.214D-01-0.197D-02-0.128D+00-0.441D-01 + Coeff-Com: 0.747D+00 0.385D+00-0.225D+01-0.384D+00 0.266D+01 + Coeff: 0.351D-04-0.234D-02 0.214D-01-0.197D-02-0.128D+00-0.441D-01 + Coeff: 0.747D+00 0.385D+00-0.225D+01-0.384D+00 0.266D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=5.82D-05 MaxDP=4.83D-03 DE=-2.52D-06 OVMax= 1.09D-02 + + Cycle 12 Pass 1 IDiag 1: + E= -668.943618746481 Delta-E= -0.000003754389 Rises=F Damp=F + DIIS: error= 2.87D-05 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -668.943618746481 IErMin=12 ErrMin= 2.87D-05 + ErrMax= 2.87D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.67D-08 BMatP= 9.88D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.157D-02-0.138D-01 0.567D-01 0.296D-01-0.186D+00-0.277D+00 + Coeff-Com: 0.186D+00 0.218D+01-0.767D+00-0.305D+01 0.117D+01 0.167D+01 + Coeff: 0.157D-02-0.138D-01 0.567D-01 0.296D-01-0.186D+00-0.277D+00 + Coeff: 0.186D+00 0.218D+01-0.767D+00-0.305D+01 0.117D+01 0.167D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=6.87D-05 MaxDP=5.69D-03 DE=-3.75D-06 OVMax= 1.29D-02 + + Cycle 13 Pass 1 IDiag 1: + E= -668.943621371871 Delta-E= -0.000002625390 Rises=F Damp=F + DIIS: error= 1.25D-05 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -668.943621371871 IErMin=13 ErrMin= 1.25D-05 + ErrMax= 1.25D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.90D-08 BMatP= 5.67D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.245D-04 0.110D-02-0.990D-02 0.858D-03 0.561D-01 0.304D-01 + Coeff-Com: -0.349D+00-0.126D+00 0.963D+00 0.152D+00-0.115D+01-0.405D-01 + Coeff-Com: 0.147D+01 + Coeff: -0.245D-04 0.110D-02-0.990D-02 0.858D-03 0.561D-01 0.304D-01 + Coeff: -0.349D+00-0.126D+00 0.963D+00 0.152D+00-0.115D+01-0.405D-01 + Coeff: 0.147D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=3.34D-05 MaxDP=2.78D-03 DE=-2.63D-06 OVMax= 6.27D-03 + + Cycle 14 Pass 1 IDiag 1: + E= -668.943621950726 Delta-E= -0.000000578855 Rises=F Damp=F + DIIS: error= 5.24D-06 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -668.943621950726 IErMin=14 ErrMin= 5.24D-06 + ErrMax= 5.24D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.40D-09 BMatP= 1.90D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.496D-03 0.437D-02-0.184D-01-0.857D-02 0.575D-01 0.927D-01 + Coeff-Com: -0.777D-01-0.673D+00 0.246D+00 0.925D+00-0.355D+00-0.548D+00 + Coeff-Com: 0.117D-01 0.134D+01 + Coeff: -0.496D-03 0.437D-02-0.184D-01-0.857D-02 0.575D-01 0.927D-01 + Coeff: -0.777D-01-0.673D+00 0.246D+00 0.925D+00-0.355D+00-0.548D+00 + Coeff: 0.117D-01 0.134D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.71D-05 MaxDP=1.42D-03 DE=-5.79D-07 OVMax= 3.20D-03 + + Cycle 15 Pass 1 IDiag 1: + E= -668.943622066035 Delta-E= -0.000000115309 Rises=F Damp=F + DIIS: error= 2.33D-06 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -668.943622066035 IErMin=15 ErrMin= 2.33D-06 + ErrMax= 2.33D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.56D-09 BMatP= 5.40D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.833D-04 0.574D-03-0.145D-02-0.108D-02-0.821D-03 0.113D-01 + Coeff-Com: 0.394D-01-0.735D-01-0.110D+00 0.886D-01 0.142D+00-0.712D-01 + Coeff-Com: -0.269D+00 0.260D+00 0.986D+00 + Coeff: -0.833D-04 0.574D-03-0.145D-02-0.108D-02-0.821D-03 0.113D-01 + Coeff: 0.394D-01-0.735D-01-0.110D+00 0.886D-01 0.142D+00-0.712D-01 + Coeff: -0.269D+00 0.260D+00 0.986D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=3.96D-06 MaxDP=3.26D-04 DE=-1.15D-07 OVMax= 7.37D-04 + + Cycle 16 Pass 1 IDiag 1: + E= -668.943622076042 Delta-E= -0.000000010007 Rises=F Damp=F + DIIS: error= 1.40D-06 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -668.943622076042 IErMin=16 ErrMin= 1.40D-06 + ErrMax= 1.40D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.99D-10 BMatP= 1.56D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.117D-03-0.103D-02 0.436D-02 0.226D-02-0.136D-01-0.218D-01 + Coeff-Com: 0.120D-01 0.177D+00-0.437D-01-0.247D+00 0.747D-01 0.156D+00 + Coeff-Com: 0.989D-02-0.480D+00 0.896D-01 0.128D+01 + Coeff: 0.117D-03-0.103D-02 0.436D-02 0.226D-02-0.136D-01-0.218D-01 + Coeff: 0.120D-01 0.177D+00-0.437D-01-0.247D+00 0.747D-01 0.156D+00 + Coeff: 0.989D-02-0.480D+00 0.896D-01 0.128D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.82D-06 MaxDP=1.45D-04 DE=-1.00D-08 OVMax= 3.28D-04 + + Cycle 17 Pass 1 IDiag 1: + E= -668.943622078846 Delta-E= -0.000000002805 Rises=F Damp=F + DIIS: error= 5.82D-07 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=17 EnMin= -668.943622078846 IErMin=17 ErrMin= 5.82D-07 + ErrMax= 5.82D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.57D-10 BMatP= 5.99D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.188D-05 0.492D-04-0.592D-03-0.124D-03 0.427D-02 0.929D-03 + Coeff-Com: -0.251D-01-0.575D-02 0.673D-01 0.132D-01-0.822D-01 0.149D-01 + Coeff-Com: 0.116D+00-0.174D+00-0.367D+00 0.238D+00 0.120D+01 + Coeff: 0.188D-05 0.492D-04-0.592D-03-0.124D-03 0.427D-02 0.929D-03 + Coeff: -0.251D-01-0.575D-02 0.673D-01 0.132D-01-0.822D-01 0.149D-01 + Coeff: 0.116D+00-0.174D+00-0.367D+00 0.238D+00 0.120D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=6.44D-07 MaxDP=4.51D-05 DE=-2.80D-09 OVMax= 1.01D-04 + + Cycle 18 Pass 1 IDiag 1: + E= -668.943622079376 Delta-E= -0.000000000529 Rises=F Damp=F + DIIS: error= 1.82D-07 at cycle 18 NSaved= 18. + NSaved=18 IEnMin=18 EnMin= -668.943622079376 IErMin=18 ErrMin= 1.82D-07 + ErrMax= 1.82D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.79D-11 BMatP= 1.57D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.212D-04 0.205D-03-0.991D-03-0.423D-03 0.388D-02 0.412D-02 + Coeff-Com: -0.104D-01-0.322D-01 0.307D-01 0.447D-01-0.409D-01-0.233D-01 + Coeff-Com: 0.310D-01 0.543D-01-0.825D-01-0.180D+00 0.196D+00 0.101D+01 + Coeff: -0.212D-04 0.205D-03-0.991D-03-0.423D-03 0.388D-02 0.412D-02 + Coeff: -0.104D-01-0.322D-01 0.307D-01 0.447D-01-0.409D-01-0.233D-01 + Coeff: 0.310D-01 0.543D-01-0.825D-01-0.180D+00 0.196D+00 0.101D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.15D-07 MaxDP=6.63D-06 DE=-5.29D-10 OVMax= 1.58D-05 + + Cycle 19 Pass 1 IDiag 1: + E= -668.943622079411 Delta-E= -0.000000000035 Rises=F Damp=F + DIIS: error= 9.35D-08 at cycle 19 NSaved= 19. + NSaved=19 IEnMin=19 EnMin= -668.943622079411 IErMin=19 ErrMin= 9.35D-08 + ErrMax= 9.35D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.53D-12 BMatP= 1.79D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.429D-05 0.340D-04-0.119D-03-0.762D-04 0.289D-03 0.569D-03 + Coeff-Com: 0.758D-03-0.484D-02-0.166D-02 0.605D-02 0.137D-02-0.591D-02 + Coeff-Com: -0.849D-02 0.366D-01 0.345D-01-0.767D-01-0.130D+00 0.214D+00 + Coeff-Com: 0.934D+00 + Coeff: -0.429D-05 0.340D-04-0.119D-03-0.762D-04 0.289D-03 0.569D-03 + Coeff: 0.758D-03-0.484D-02-0.166D-02 0.605D-02 0.137D-02-0.591D-02 + Coeff: -0.849D-02 0.366D-01 0.345D-01-0.767D-01-0.130D+00 0.214D+00 + Coeff: 0.934D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.33D-08 MaxDP=7.86D-07 DE=-3.52D-11 OVMax= 1.91D-06 + + Cycle 20 Pass 1 IDiag 1: + E= -668.943622079403 Delta-E= 0.000000000008 Rises=F Damp=F + DIIS: error= 5.42D-08 at cycle 20 NSaved= 20. + NSaved=20 IEnMin=19 EnMin= -668.943622079411 IErMin=20 ErrMin= 5.42D-08 + ErrMax= 5.42D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.34D-13 BMatP= 2.53D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.337D-05-0.354D-04 0.188D-03 0.590D-04-0.772D-03-0.772D-03 + Coeff-Com: 0.262D-02 0.583D-02-0.785D-02-0.828D-02 0.101D-01 0.369D-02 + Coeff-Com: -0.996D-02-0.137D-02 0.287D-01 0.135D-01-0.772D-01-0.121D+00 + Coeff-Com: 0.274D+00 0.888D+00 + Coeff: 0.337D-05-0.354D-04 0.188D-03 0.590D-04-0.772D-03-0.772D-03 + Coeff: 0.262D-02 0.583D-02-0.785D-02-0.828D-02 0.101D-01 0.369D-02 + Coeff: -0.996D-02-0.137D-02 0.287D-01 0.135D-01-0.772D-01-0.121D+00 + Coeff: 0.274D+00 0.888D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=7.11D-09 MaxDP=1.32D-07 DE= 8.19D-12 OVMax= 4.26D-07 + + SCF Done: E(UwB97XD) = -668.943622079 A.U. after 20 cycles + NFock= 20 Conv=0.71D-08 -V/T= 2.0059 + = 0.0000 = 0.0000 = 3.0000 =12.0260 S= 3.0037 + = 0.000000000000E+00 + KE= 6.650252745629D+02 PE=-2.333611997804D+03 EE= 6.192285016412D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 12.0260, after 12.0001 + Leave Link 502 at Sun Aug 11 01:59:22 2024, MaxMem= 4294967296 cpu: 1250.6 + (Enter /usr/local/g09/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Sun Aug 11 01:59:22 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2721 LenP2D= 7935. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + Leave Link 701 at Sun Aug 11 01:59:23 2024, MaxMem= 4294967296 cpu: 2.1 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Aug 11 01:59:23 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/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=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 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= 2527 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 Sun Aug 11 01:59:30 2024, MaxMem= 4294967296 cpu: 114.4 + (Enter /usr/local/g09/l716.exe) + Dipole = 6.06807906D-01-5.64174154D-02 9.18570136D-02 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 16 -0.000005899 -0.000006517 -0.000001224 + 2 6 -0.000003397 -0.000002598 -0.000004822 + 3 6 -0.000001921 0.000014356 0.000012460 + 4 6 -0.000008768 -0.000001916 -0.000000794 + 5 6 -0.000002824 -0.000007790 0.000007373 + 6 6 0.000019650 0.000006888 -0.000008775 + 7 6 0.000000327 0.000006826 -0.000002868 + 8 6 -0.000002720 -0.000001107 -0.000019428 + 9 1 0.000006466 -0.000003984 0.000006035 + 10 1 0.000001001 -0.000000933 -0.000000206 + 11 1 -0.000000651 0.000001063 0.000004155 + 12 1 -0.000007364 0.000001838 0.000003706 + 13 1 0.000003980 -0.000005029 0.000004238 + 14 1 -0.000000814 0.000005080 0.000001223 + 15 1 0.000004785 -0.000005909 -0.000001046 + 16 1 -0.000001853 -0.000000268 -0.000000027 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000019650 RMS 0.000006417 + Leave Link 716 at Sun Aug 11 01:59:30 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000066360 RMS 0.000009472 + Search for a local minimum. + Step number 71 out of a maximum of 84 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .94715D-05 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 51 52 53 54 55 + 56 57 58 59 60 + 61 62 63 64 65 + 66 67 68 69 70 + 71 + DE= 2.45D-06 DEPred=-3.73D-06 R=-6.57D-01 + Trust test=-6.57D-01 RLast= 4.21D-01 DXMaxT set to 3.16D-01 + ITU= -1 1 1 0 0 0 0 0 -1 -1 0 1 0 0 1 1 -1 1 1 1 + ITU= 1 1 0 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 + ITU= 1 1 1 1 1 1 1 0 -1 1 0 -1 0 0 -1 0 0 0 1 0 + ITU= 0 1 0 0 0 0 0 0 1 0 0 + Eigenvalues --- 0.00004 0.00009 0.00051 0.00198 0.00295 + Eigenvalues --- 0.00575 0.00963 0.01241 0.01468 0.01823 + Eigenvalues --- 0.02115 0.02310 0.03869 0.04029 0.04753 + Eigenvalues --- 0.08319 0.08826 0.09536 0.10276 0.10497 + Eigenvalues --- 0.11116 0.11539 0.13136 0.14334 0.15239 + Eigenvalues --- 0.17009 0.18451 0.19860 0.23393 0.28638 + Eigenvalues --- 0.33358 0.34340 0.34851 0.35472 0.36585 + Eigenvalues --- 0.38321 0.38464 0.38498 0.38592 0.39994 + Eigenvalues --- 0.41635 0.56374 + Eigenvalue 1 is 3.75D-05 Eigenvector: + R2 A1 D1 D3 D2 + 1 0.97766 -0.15098 0.08362 0.08067 0.07911 + D6 D8 D4 D15 D14 + 1 0.01865 0.01674 0.01235 0.01158 0.01097 + Eigenvalue 2 is 8.72D-05 Eigenvector: + D1 D3 D2 A1 R2 + 1 -0.56249 -0.56166 -0.56044 -0.19779 0.11116 + D6 D15 D8 D14 D4 + 1 -0.02180 -0.01908 -0.01846 -0.01806 -0.01756 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 71 70 69 68 67 + RFO step: Lambda=-1.15541268D-07. + NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 7.23D-07 SmlDif= 1.00D-05 + RMS Error= 0.2217565256D-03 NUsed= 5 EDIIS=F + DidBck=T Rises=F RFO-DIIS coefs: 0.77761 0.32278 -0.73040 0.40968 0.22034 + Iteration 1 RMS(Cart)= 0.02148500 RMS(Int)= 0.00017099 + Iteration 2 RMS(Cart)= 0.00036844 RMS(Int)= 0.00000180 + Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000180 + ITry= 1 IFail=0 DXMaxC= 1.28D-01 DCOld= 1.00D+10 DXMaxT= 3.16D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 3.43744 0.00000 -0.00011 0.00000 -0.00010 3.43734 + R2 9.41898 -0.00001 0.02056 0.00082 0.02138 9.44036 + R3 2.81427 0.00001 0.00009 0.00000 0.00010 2.81437 + R4 2.10347 0.00000 0.00003 0.00000 0.00002 2.10350 + R5 2.08082 0.00000 0.00001 0.00000 0.00001 2.08083 + R6 2.79917 0.00000 0.00001 -0.00002 -0.00001 2.79916 + R7 2.80686 0.00002 0.00003 -0.00001 0.00002 2.80688 + R8 2.78853 0.00001 0.00001 0.00000 0.00001 2.78855 + R9 2.08091 0.00001 -0.00001 0.00000 -0.00001 2.08090 + R10 2.80917 0.00002 -0.00001 0.00005 0.00004 2.80921 + R11 2.07883 0.00001 0.00000 0.00001 0.00002 2.07885 + R12 2.65190 0.00001 0.00000 0.00002 0.00002 2.65192 + R13 2.06674 0.00000 0.00000 0.00000 0.00000 2.06674 + R14 2.62612 0.00001 -0.00007 0.00009 0.00002 2.62614 + R15 2.06746 0.00000 0.00000 0.00000 0.00001 2.06747 + R16 2.06697 0.00000 0.00001 -0.00001 0.00000 2.06697 + A1 1.81706 -0.00007 -0.01944 -0.00045 -0.01988 1.79717 + A2 1.99346 -0.00002 0.00000 0.00009 0.00009 1.99355 + A3 1.80209 0.00001 0.00003 0.00002 0.00005 1.80214 + A4 1.90094 0.00000 0.00008 -0.00005 0.00003 1.90097 + A5 1.95336 0.00001 0.00001 -0.00003 -0.00001 1.95334 + A6 1.95209 0.00000 -0.00004 -0.00005 -0.00009 1.95200 + A7 1.85103 0.00000 -0.00008 0.00001 -0.00007 1.85096 + A8 2.13089 0.00000 0.00000 -0.00021 -0.00022 2.13067 + A9 2.09772 0.00000 -0.00018 0.00012 -0.00007 2.09766 + A10 1.97419 0.00000 0.00002 -0.00001 0.00001 1.97420 + A11 1.96571 0.00000 0.00006 -0.00001 0.00005 1.96576 + A12 2.06574 0.00000 0.00000 0.00004 0.00003 2.06577 + A13 2.06659 0.00000 0.00005 0.00002 0.00006 2.06665 + A14 1.96817 0.00000 0.00001 0.00001 0.00002 1.96818 + A15 2.07740 0.00000 0.00000 0.00002 0.00002 2.07741 + A16 2.06956 0.00000 -0.00006 0.00004 -0.00002 2.06954 + A17 2.06874 0.00000 -0.00004 -0.00002 -0.00006 2.06868 + A18 2.11097 0.00000 0.00001 0.00002 0.00003 2.11100 + A19 2.10132 0.00000 0.00001 0.00001 0.00003 2.10135 + A20 2.13553 0.00000 0.00003 0.00000 0.00003 2.13556 + A21 2.07204 0.00000 -0.00002 0.00002 -0.00001 2.07203 + A22 2.07256 0.00000 0.00000 -0.00001 -0.00001 2.07255 + A23 2.08232 0.00000 0.00005 -0.00003 0.00003 2.08234 + A24 2.09047 0.00000 -0.00006 0.00003 -0.00003 2.09044 + A25 2.10984 0.00000 0.00001 0.00000 0.00001 2.10985 + D1 -0.33598 0.00000 -0.02062 0.00003 -0.02059 -0.35657 + D2 -2.46119 0.00000 -0.02065 0.00000 -0.02065 -2.48184 + D3 1.86025 0.00000 -0.02061 0.00000 -0.02061 1.83963 + D4 2.40073 -0.00001 0.00100 0.00039 0.00139 2.40212 + D5 -1.18988 0.00000 0.00052 0.00015 0.00067 -1.18921 + D6 -1.84274 0.00000 0.00105 0.00047 0.00151 -1.84122 + D7 0.84984 0.00000 0.00056 0.00022 0.00079 0.85063 + D8 0.23159 0.00000 0.00092 0.00043 0.00135 0.23294 + D9 2.92416 0.00000 0.00044 0.00019 0.00063 2.92479 + D10 1.86693 0.00000 -0.00021 -0.00030 -0.00051 1.86642 + D11 -1.90020 0.00000 -0.00003 -0.00023 -0.00027 -1.90047 + D12 -0.85446 0.00000 0.00028 -0.00011 0.00018 -0.85428 + D13 1.66159 0.00000 0.00046 -0.00004 0.00042 1.66202 + D14 -2.27217 0.00000 0.00010 0.00043 0.00053 -2.27164 + D15 0.90511 0.00000 0.00024 0.00019 0.00043 0.90554 + D16 0.45807 0.00000 -0.00034 0.00016 -0.00018 0.45788 + D17 -2.64784 0.00000 -0.00020 -0.00008 -0.00029 -2.64812 + D18 0.88735 0.00000 -0.00004 0.00003 -0.00001 0.88735 + D19 -1.65572 0.00000 0.00006 -0.00009 -0.00002 -1.65574 + D20 -1.62837 0.00000 -0.00020 -0.00004 -0.00024 -1.62861 + D21 2.11174 0.00000 -0.00009 -0.00016 -0.00026 2.11148 + D22 -0.52487 0.00000 -0.00013 0.00000 -0.00013 -0.52500 + D23 2.54647 0.00000 -0.00033 0.00012 -0.00021 2.54626 + D24 2.02114 0.00000 -0.00021 0.00011 -0.00010 2.02103 + D25 -1.19071 0.00000 -0.00041 0.00023 -0.00018 -1.19089 + D26 0.12779 0.00000 0.00009 0.00006 0.00015 0.12794 + D27 -3.09891 0.00001 0.00015 0.00010 0.00025 -3.09866 + D28 -2.94395 0.00000 0.00029 -0.00006 0.00022 -2.94373 + D29 0.11254 0.00000 0.00034 -0.00002 0.00032 0.11286 + D30 -0.09412 0.00000 0.00015 -0.00014 0.00001 -0.09411 + D31 3.01138 0.00000 0.00001 0.00011 0.00012 3.01149 + D32 3.13260 0.00000 0.00009 -0.00018 -0.00009 3.13251 + D33 -0.04508 0.00000 -0.00005 0.00006 0.00001 -0.04507 + Item Value Threshold Converged? + Maximum Force 0.000066 0.000450 YES + RMS Force 0.000009 0.000300 YES + Maximum Displacement 0.128434 0.001800 NO + RMS Displacement 0.021755 0.001200 NO + Predicted change in Energy=-9.613368D-07 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Aug 11 01:59:30 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 -2.912426 -1.529019 -0.860810 + 2 6 0 -1.430305 -1.485444 0.192775 + 3 6 0 -0.617167 -0.245626 0.052522 + 4 6 0 -0.036218 0.450796 1.223676 + 5 6 0 1.424831 0.270060 1.324519 + 6 6 0 2.132438 0.585087 0.055687 + 7 6 0 1.458605 0.375541 -1.157322 + 8 6 0 0.113841 0.029157 -1.210945 + 9 1 0 -3.669784 3.291595 -1.930556 + 10 1 0 -0.865433 -2.390849 -0.123774 + 11 1 0 -1.729582 -1.663074 1.237458 + 12 1 0 -0.466150 1.419540 1.522444 + 13 1 0 1.820412 -0.534625 1.961833 + 14 1 0 3.130287 1.032682 0.064293 + 15 1 0 1.990273 0.567565 -2.094028 + 16 1 0 -0.418113 -0.010416 -2.165847 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 S 0.000000 + 2 C 1.818962 0.000000 + 3 C 2.783791 1.489300 0.000000 + 4 C 4.066611 2.599088 1.481251 0.000000 + 5 C 5.179203 3.537576 2.460419 1.475635 0.000000 + 6 C 5.546176 4.122988 2.872355 2.466841 1.486568 + 7 C 4.777152 3.692131 2.481612 2.812350 2.484311 + 8 C 3.421813 2.578533 1.485338 2.475415 2.864490 + 9 H 4.995625 5.687170 5.075727 5.587676 6.758719 + 10 H 2.340119 1.113123 2.166725 3.252408 3.797801 + 11 H 2.412430 1.101128 2.156549 2.708527 3.700664 + 12 H 4.512002 3.337146 2.226264 1.101167 2.221776 + 13 H 5.599633 3.821097 3.109787 2.227780 1.100078 + 14 H 6.628160 5.211187 3.959497 3.421917 2.253517 + 15 H 5.472929 4.598333 3.473859 3.889404 3.477743 + 16 H 3.198574 2.960293 2.239667 3.442009 3.956989 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.403336 0.000000 + 8 C 2.447070 1.389693 0.000000 + 9 H 6.703442 5.949927 5.047491 0.000000 + 10 H 4.227958 3.757963 2.827958 6.589310 0.000000 + 11 H 4.622339 4.478333 3.500934 6.192693 1.769001 + 12 H 3.098443 3.460601 3.121053 5.068636 4.169954 + 13 H 2.232601 3.269317 3.646471 7.741634 3.874156 + 14 H 1.093671 2.172257 3.425236 7.437948 5.265141 + 15 H 2.154482 1.094058 2.142595 6.283574 4.559514 + 16 H 3.434407 2.165215 1.093791 4.640258 3.168062 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 3.343649 0.000000 + 13 H 3.794809 3.039768 0.000000 + 14 H 5.679942 3.900028 2.787988 0.000000 + 15 H 5.469175 4.454070 4.206386 2.484817 0.000000 + 16 H 4.004212 3.956080 4.724778 4.318880 2.477810 + 16 + 16 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C7H8S(7) + Framework group C1[X(C7H8S)] + Deg. of freedom 42 + Full point group C1 NOp 1 + Rotational constants (GHZ): 3.6766546 0.9277509 0.8362914 + Leave Link 202 at Sun Aug 11 01:59:30 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2SVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 156 basis functions, 268 primitive gaussians, 164 cartesian basis functions + 36 alpha electrons 30 beta electrons + nuclear repulsion energy 380.4436336296 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 300590 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 16 NActive= 16 NUniq= 16 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 off. + R6Disp: Grimme-D2 Dispersion energy= -0.0071817534 Hartrees. + Nuclear repulsion after empirical dispersion term = 380.4364518763 Hartrees. + Leave Link 301 at Sun Aug 11 01:59:30 2024, MaxMem= 4294967296 cpu: 0.8 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2721 LenP2D= 7935. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 156 RedAO= T EigKep= 1.07D-03 NBF= 156 + NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 300590 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 164 164 164 164 164 MxSgAt= 16 MxSgA2= 16. + Leave Link 302 at Sun Aug 11 01:59:30 2024, MaxMem= 4294967296 cpu: 3.1 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Aug 11 01:59:30 2024, MaxMem= 4294967296 cpu: 0.4 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= -0.002020 -0.003991 -0.010149 + Rot= 0.999996 0.001666 0.001576 -0.001347 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 = 3.0000 =12.0261 S= 3.0037 + Leave Link 401 at Sun Aug 11 01:59:30 2024, MaxMem= 4294967296 cpu: 1.6 + (Enter /usr/local/g09/l502.exe) + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 10. + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=302289774. + IVT= 90270 IEndB= 90270 NGot= 4294967296 MDV= 3994923503 + LenX= 3994923503 LenY= 3994896166 + 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. + Level shift goal 0.100 maximum shift 0.100. + No special actions if energy rises. + Dynamic level shift is on during FON iterations. + 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -668.943548646036 + DIIS: error= 3.76D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -668.943548646036 IErMin= 1 ErrMin= 3.76D-04 + ErrMax= 3.76D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.37D-04 BMatP= 1.37D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.701 Goal= 0.100 Shift= 0.000 + Gap= 0.739 Goal= 0.100 Shift= 0.000 + RMSDP=5.48D-05 MaxDP=1.04D-03 OVMax= 1.85D-03 + + Cycle 2 Pass 1 IDiag 1: + E= -668.943615984721 Delta-E= -0.000067338685 Rises=F Damp=F + DIIS: error= 9.46D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -668.943615984721 IErMin= 2 ErrMin= 9.46D-05 + ErrMax= 9.46D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.42D-06 BMatP= 1.37D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.229D+00 0.123D+01 + Coeff: -0.229D+00 0.123D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.12D-05 MaxDP=3.19D-04 DE=-6.73D-05 OVMax= 9.50D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -668.943622430731 Delta-E= -0.000006446010 Rises=F Damp=F + DIIS: error= 2.86D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -668.943622430731 IErMin= 3 ErrMin= 2.86D-05 + ErrMax= 2.86D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.32D-07 BMatP= 7.42D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.237D-01-0.238D+00 0.121D+01 + Coeff: 0.237D-01-0.238D+00 0.121D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=7.34D-06 MaxDP=1.33D-04 DE=-6.45D-06 OVMax= 4.22D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -668.943622916712 Delta-E= -0.000000485981 Rises=F Damp=F + DIIS: error= 1.56D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -668.943622916712 IErMin= 4 ErrMin= 1.56D-05 + ErrMax= 1.56D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.64D-07 BMatP= 4.32D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.319D-01-0.216D+00 0.483D+00 0.702D+00 + Coeff: 0.319D-01-0.216D+00 0.483D+00 0.702D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.55D-06 MaxDP=6.00D-05 DE=-4.86D-07 OVMax= 1.52D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -668.943623009624 Delta-E= -0.000000092912 Rises=F Damp=F + DIIS: error= 1.04D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -668.943623009624 IErMin= 5 ErrMin= 1.04D-05 + ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.53D-08 BMatP= 1.64D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.252D-03 0.201D-01-0.203D+00 0.114D+00 0.107D+01 + Coeff: -0.252D-03 0.201D-01-0.203D+00 0.114D+00 0.107D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.76D-06 MaxDP=6.74D-05 DE=-9.29D-08 OVMax= 1.44D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -668.943623043356 Delta-E= -0.000000033732 Rises=F Damp=F + DIIS: error= 5.76D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -668.943623043356 IErMin= 6 ErrMin= 5.76D-06 + ErrMax= 5.76D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.69D-09 BMatP= 2.53D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.529D-02 0.425D-01-0.153D+00-0.748D-01 0.379D+00 0.811D+00 + Coeff: -0.529D-02 0.425D-01-0.153D+00-0.748D-01 0.379D+00 0.811D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=8.37D-07 MaxDP=4.72D-05 DE=-3.37D-08 OVMax= 1.10D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -668.943623053926 Delta-E= -0.000000010570 Rises=F Damp=F + DIIS: error= 5.84D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -668.943623053926 IErMin= 6 ErrMin= 5.76D-06 + ErrMax= 5.84D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.26D-09 BMatP= 6.69D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.200D-03-0.200D-02 0.312D-01-0.264D-01-0.194D+00 0.628D-01 + Coeff-Com: 0.113D+01 + Coeff: -0.200D-03-0.200D-02 0.312D-01-0.264D-01-0.194D+00 0.628D-01 + Coeff: 0.113D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=8.15D-07 MaxDP=6.18D-05 DE=-1.06D-08 OVMax= 1.41D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -668.943623062377 Delta-E= -0.000000008451 Rises=F Damp=F + DIIS: error= 5.49D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -668.943623062377 IErMin= 8 ErrMin= 5.49D-06 + ErrMax= 5.49D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.57D-09 BMatP= 2.26D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.114D-02-0.956D-02 0.381D-01 0.138D-01-0.112D+00-0.172D+00 + Coeff-Com: 0.126D+00 0.111D+01 + Coeff: 0.114D-02-0.956D-02 0.381D-01 0.138D-01-0.112D+00-0.172D+00 + Coeff: 0.126D+00 0.111D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=7.94D-07 MaxDP=6.43D-05 DE=-8.45D-09 OVMax= 1.46D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -668.943623069880 Delta-E= -0.000000007503 Rises=F Damp=F + DIIS: error= 5.25D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -668.943623069880 IErMin= 9 ErrMin= 5.25D-06 + ErrMax= 5.25D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.36D-09 BMatP= 1.57D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.580D-04 0.950D-03-0.129D-01 0.111D-01 0.781D-01-0.237D-01 + Coeff-Com: -0.464D+00 0.318D-01 0.138D+01 + Coeff: 0.580D-04 0.950D-03-0.129D-01 0.111D-01 0.781D-01-0.237D-01 + Coeff: -0.464D+00 0.318D-01 0.138D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.04D-06 MaxDP=8.57D-05 DE=-7.50D-09 OVMax= 1.94D-04 + + Cycle 10 Pass 1 IDiag 1: + E= -668.943623079191 Delta-E= -0.000000009311 Rises=F Damp=F + DIIS: error= 4.94D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -668.943623079191 IErMin=10 ErrMin= 4.94D-06 + ErrMax= 4.94D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.22D-09 BMatP= 1.36D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.144D-02 0.116D-01-0.447D-01-0.203D-01 0.114D+00 0.223D+00 + Coeff-Com: 0.854D-02-0.138D+01-0.520D+00 0.260D+01 + Coeff: -0.144D-02 0.116D-01-0.447D-01-0.203D-01 0.114D+00 0.223D+00 + Coeff: 0.854D-02-0.138D+01-0.520D+00 0.260D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.58D-06 MaxDP=2.13D-04 DE=-9.31D-09 OVMax= 4.82D-04 + + Cycle 11 Pass 1 IDiag 1: + E= -668.943623100239 Delta-E= -0.000000021048 Rises=F Damp=F + DIIS: error= 4.28D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -668.943623100239 IErMin=11 ErrMin= 4.28D-06 + ErrMax= 4.28D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.64D-10 BMatP= 1.22D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.404D-03-0.597D-02 0.412D-01-0.144D-01-0.201D+00-0.415D-01 + Coeff-Com: 0.933D+00 0.417D+00-0.264D+01-0.906D+00 0.341D+01 + Coeff: 0.404D-03-0.597D-02 0.412D-01-0.144D-01-0.201D+00-0.415D-01 + Coeff: 0.933D+00 0.417D+00-0.264D+01-0.906D+00 0.341D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=6.87D-06 MaxDP=5.69D-04 DE=-2.10D-08 OVMax= 1.29D-03 + + Cycle 12 Pass 1 IDiag 1: + E= -668.943623142882 Delta-E= -0.000000042643 Rises=F Damp=F + DIIS: error= 2.62D-06 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -668.943623142882 IErMin=12 ErrMin= 2.62D-06 + ErrMax= 2.62D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.60D-10 BMatP= 9.64D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.190D-02-0.164D-01 0.722D-01 0.180D-01-0.228D+00-0.282D+00 + Coeff-Com: 0.433D+00 0.183D+01-0.611D+00-0.345D+01 0.154D+01 0.168D+01 + Coeff: 0.190D-02-0.164D-01 0.722D-01 0.180D-01-0.228D+00-0.282D+00 + Coeff: 0.433D+00 0.183D+01-0.611D+00-0.345D+01 0.154D+01 0.168D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=8.12D-06 MaxDP=6.73D-04 DE=-4.26D-08 OVMax= 1.52D-03 + + Cycle 13 Pass 1 IDiag 1: + E= -668.943623167862 Delta-E= -0.000000024980 Rises=F Damp=F + DIIS: error= 6.98D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -668.943623167862 IErMin=13 ErrMin= 6.98D-07 + ErrMax= 6.98D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.58D-11 BMatP= 4.60D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.723D-04 0.117D-03-0.545D-02 0.669D-02 0.367D-01-0.904D-02 + Coeff-Com: -0.241D+00 0.536D-01 0.728D+00-0.425D-01-0.883D+00 0.116D+00 + Coeff-Com: 0.124D+01 + Coeff: 0.723D-04 0.117D-03-0.545D-02 0.669D-02 0.367D-01-0.904D-02 + Coeff: -0.241D+00 0.536D-01 0.728D+00-0.425D-01-0.883D+00 0.116D+00 + Coeff: 0.124D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.71D-06 MaxDP=2.24D-04 DE=-2.50D-08 OVMax= 5.07D-04 + + Cycle 14 Pass 1 IDiag 1: + E= -668.943623170051 Delta-E= -0.000000002190 Rises=F Damp=F + DIIS: error= 1.10D-07 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -668.943623170051 IErMin=14 ErrMin= 1.10D-07 + ErrMax= 1.10D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.61D-12 BMatP= 6.58D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.275D-03 0.256D-02-0.127D-01-0.104D-02 0.428D-01 0.443D-01 + Coeff-Com: -0.124D+00-0.293D+00 0.254D+00 0.553D+00-0.430D+00-0.256D+00 + Coeff-Com: 0.302D+00 0.918D+00 + Coeff: -0.275D-03 0.256D-02-0.127D-01-0.104D-02 0.428D-01 0.443D-01 + Coeff: -0.124D+00-0.293D+00 0.254D+00 0.553D+00-0.430D+00-0.256D+00 + Coeff: 0.302D+00 0.918D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=4.68D-07 MaxDP=3.87D-05 DE=-2.19D-09 OVMax= 8.75D-05 + + Cycle 15 Pass 1 IDiag 1: + E= -668.943623170111 Delta-E= -0.000000000060 Rises=F Damp=F + DIIS: error= 3.43D-08 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -668.943623170111 IErMin=15 ErrMin= 3.43D-08 + ErrMax= 3.43D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.15D-13 BMatP= 8.61D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.312D-04 0.202D-03-0.465D-03-0.600D-03-0.903D-03 0.543D-02 + Coeff-Com: 0.156D-01-0.313D-01-0.559D-01 0.489D-01 0.648D-01-0.417D-01 + Coeff-Com: -0.106D+00 0.807D-01 0.102D+01 + Coeff: -0.312D-04 0.202D-03-0.465D-03-0.600D-03-0.903D-03 0.543D-02 + Coeff: 0.156D-01-0.313D-01-0.559D-01 0.489D-01 0.648D-01-0.417D-01 + Coeff: -0.106D+00 0.807D-01 0.102D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=5.36D-08 MaxDP=4.34D-06 DE=-5.96D-11 OVMax= 9.86D-06 + + Cycle 16 Pass 1 IDiag 1: + E= -668.943623170111 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.63D-08 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -668.943623170111 IErMin=16 ErrMin= 1.63D-08 + ErrMax= 1.63D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.02D-13 BMatP= 8.15D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.268D-04-0.280D-03 0.159D-02-0.345D-04-0.638D-02-0.390D-02 + Coeff-Com: 0.232D-01 0.296D-01-0.557D-01-0.589D-01 0.828D-01 0.191D-01 + Coeff-Com: -0.781D-01-0.988D-01 0.359D+00 0.787D+00 + Coeff: 0.268D-04-0.280D-03 0.159D-02-0.345D-04-0.638D-02-0.390D-02 + Coeff: 0.232D-01 0.296D-01-0.557D-01-0.589D-01 0.828D-01 0.191D-01 + Coeff: -0.781D-01-0.988D-01 0.359D+00 0.787D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=9.80D-09 MaxDP=7.56D-07 DE=-2.27D-13 OVMax= 1.71D-06 + + SCF Done: E(UwB97XD) = -668.943623170 A.U. after 16 cycles + NFock= 16 Conv=0.98D-08 -V/T= 2.0059 + = 0.0000 = 0.0000 = 3.0000 =12.0260 S= 3.0037 + = 0.000000000000E+00 + KE= 6.650251041165D+02 PE=-2.333655459660D+03 EE= 6.192502804968D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 12.0260, after 12.0001 + Leave Link 502 at Sun Aug 11 02:00:34 2024, MaxMem= 4294967296 cpu: 1009.9 + (Enter /usr/local/g09/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Sun Aug 11 02:00:34 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2721 LenP2D= 7935. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + Leave Link 701 at Sun Aug 11 02:00:34 2024, MaxMem= 4294967296 cpu: 1.7 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Aug 11 02:00:34 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/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=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 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= 2527 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 Sun Aug 11 02:00:41 2024, MaxMem= 4294967296 cpu: 113.0 + (Enter /usr/local/g09/l716.exe) + Dipole = 6.06252147D-01-5.37917889D-02 9.63223094D-02 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 16 -0.000004998 -0.000001629 -0.000001019 + 2 6 0.000000527 -0.000001309 -0.000002125 + 3 6 -0.000004970 0.000003866 0.000011185 + 4 6 -0.000003394 0.000001166 0.000000923 + 5 6 0.000003384 -0.000005918 -0.000000644 + 6 6 0.000001942 0.000006651 -0.000001719 + 7 6 -0.000006796 0.000000509 -0.000002978 + 8 6 0.000010666 0.000000300 -0.000010596 + 9 1 0.000006319 -0.000004095 0.000005968 + 10 1 0.000001282 -0.000000176 -0.000000980 + 11 1 -0.000000963 0.000000105 0.000001022 + 12 1 -0.000005361 0.000004204 0.000001082 + 13 1 0.000000696 -0.000001838 0.000000557 + 14 1 0.000000589 0.000000178 0.000000295 + 15 1 0.000001755 -0.000001055 0.000000181 + 16 1 -0.000000678 -0.000000959 -0.000001153 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000011185 RMS 0.000003950 + Leave Link 716 at Sun Aug 11 02:00:41 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000063817 RMS 0.000008762 + Search for a local minimum. + Step number 72 out of a maximum of 84 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .87620D-05 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 50 51 52 53 54 + 55 56 57 58 59 + 60 61 62 63 64 + 65 66 67 68 69 + 70 71 72 + DE= -1.09D-06 DEPred=-9.61D-07 R= 1.13D+00 + TightC=F SS= 1.41D+00 RLast= 4.62D-02 DXNew= 5.3220D-01 1.3868D-01 + Trust test= 1.13D+00 RLast= 4.62D-02 DXMaxT set to 3.16D-01 + ITU= 1 -1 1 1 0 0 0 0 0 -1 -1 0 1 0 0 1 1 -1 1 1 + ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 + ITU= 1 1 1 1 1 1 1 1 0 -1 1 0 -1 0 0 -1 0 0 0 1 + ITU= 0 0 1 0 0 0 0 0 0 1 0 0 + Eigenvalues --- 0.00002 0.00005 0.00078 0.00098 0.00302 + Eigenvalues --- 0.00575 0.00933 0.01223 0.01416 0.01761 + Eigenvalues --- 0.02121 0.02288 0.03689 0.03979 0.04742 + Eigenvalues --- 0.08206 0.08836 0.09558 0.10302 0.10497 + Eigenvalues --- 0.11140 0.11535 0.13215 0.14271 0.14861 + Eigenvalues --- 0.16657 0.18571 0.19324 0.23180 0.28529 + Eigenvalues --- 0.33457 0.33978 0.34820 0.35471 0.36532 + Eigenvalues --- 0.38320 0.38410 0.38498 0.38590 0.39868 + Eigenvalues --- 0.41678 0.52364 + Eigenvalue 1 is 2.04D-05 Eigenvector: + D1 D3 D2 A1 R2 + 1 -0.50166 -0.50110 -0.50040 -0.37121 0.32716 + D6 D8 D4 D15 D14 + 1 -0.02082 -0.01897 -0.01836 -0.01338 -0.01333 + Eigenvalue 2 is 4.52D-05 Eigenvector: + R2 D1 D3 D2 A1 + 1 0.92311 0.21876 0.21715 0.21593 -0.07009 + D15 D14 D6 D10 D8 + 1 0.01498 0.01322 0.01259 -0.01217 0.01096 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 72 71 70 69 68 + RFO step: Lambda=-1.67153302D-07. + NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.02D-06 SmlDif= 1.00D-05 + RMS Error= 0.3317957074D-03 NUsed= 5 EDIIS=F + DidBck=F Rises=F RFO-DIIS coefs: 0.87591 -0.17596 0.31393 -0.84128 0.82739 + Iteration 1 RMS(Cart)= 0.01360616 RMS(Int)= 0.00006600 + Iteration 2 RMS(Cart)= 0.00008070 RMS(Int)= 0.00000156 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000156 + ITry= 1 IFail=0 DXMaxC= 8.16D-02 DCOld= 1.00D+10 DXMaxT= 3.16D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 3.43734 0.00000 0.00008 0.00002 0.00010 3.43744 + R2 9.44036 -0.00001 -0.00029 0.00329 0.00300 9.44337 + R3 2.81437 0.00001 -0.00002 -0.00004 -0.00006 2.81431 + R4 2.10350 0.00000 -0.00001 -0.00002 -0.00002 2.10347 + R5 2.08083 0.00000 0.00000 0.00000 -0.00001 2.08082 + R6 2.79916 0.00000 -0.00002 0.00000 -0.00002 2.79914 + R7 2.80688 0.00001 -0.00002 0.00002 0.00000 2.80688 + R8 2.78855 0.00001 0.00003 -0.00003 0.00000 2.78855 + R9 2.08090 0.00001 0.00001 0.00000 0.00001 2.08091 + R10 2.80921 0.00000 0.00000 0.00002 0.00002 2.80922 + R11 2.07885 0.00000 -0.00001 0.00001 0.00001 2.07885 + R12 2.65192 0.00000 0.00003 0.00003 0.00005 2.65197 + R13 2.06674 0.00000 0.00000 0.00000 0.00000 2.06674 + R14 2.62614 0.00000 -0.00010 0.00006 -0.00004 2.62610 + R15 2.06747 0.00000 0.00000 0.00000 0.00000 2.06747 + R16 2.06697 0.00000 0.00001 -0.00001 0.00000 2.06697 + A1 1.79717 -0.00006 -0.01116 -0.00046 -0.01162 1.78555 + A2 1.99355 -0.00003 -0.00012 0.00007 -0.00005 1.99350 + A3 1.80214 0.00001 -0.00005 0.00000 -0.00005 1.80209 + A4 1.90097 0.00001 0.00009 -0.00012 -0.00004 1.90093 + A5 1.95334 0.00001 0.00005 -0.00001 0.00003 1.95337 + A6 1.95200 0.00001 0.00003 0.00001 0.00004 1.95204 + A7 1.85096 0.00000 0.00002 0.00005 0.00006 1.85102 + A8 2.13067 0.00001 0.00020 0.00000 0.00019 2.13086 + A9 2.09766 -0.00001 0.00001 0.00008 0.00008 2.09774 + A10 1.97420 0.00000 0.00006 0.00000 0.00005 1.97425 + A11 1.96576 0.00000 -0.00001 -0.00002 -0.00002 1.96573 + A12 2.06577 0.00000 -0.00003 0.00003 0.00001 2.06578 + A13 2.06665 0.00000 -0.00004 0.00001 -0.00003 2.06662 + A14 1.96818 0.00000 -0.00002 0.00000 -0.00001 1.96817 + A15 2.07741 0.00000 -0.00003 0.00000 -0.00003 2.07738 + A16 2.06954 0.00000 -0.00004 0.00002 -0.00003 2.06952 + A17 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 + A18 2.11100 0.00000 0.00000 0.00000 0.00000 2.11100 + A19 2.10135 0.00000 -0.00002 0.00001 -0.00001 2.10134 + A20 2.13556 0.00000 0.00000 -0.00001 -0.00001 2.13555 + A21 2.07203 0.00000 -0.00001 0.00001 0.00000 2.07203 + A22 2.07255 0.00000 0.00001 0.00000 0.00001 2.07256 + A23 2.08234 0.00000 0.00002 -0.00004 -0.00001 2.08233 + A24 2.09044 0.00000 -0.00004 0.00005 0.00001 2.09045 + A25 2.10985 0.00000 0.00001 -0.00001 0.00000 2.10985 + D1 -0.35657 0.00000 -0.01173 0.00045 -0.01129 -0.36785 + D2 -2.48184 0.00000 -0.01168 0.00042 -0.01126 -2.49310 + D3 1.83963 0.00000 -0.01171 0.00042 -0.01129 1.82834 + D4 2.40212 -0.00001 -0.00116 -0.00033 -0.00149 2.40063 + D5 -1.18921 0.00000 -0.00051 -0.00012 -0.00063 -1.18984 + D6 -1.84122 -0.00001 -0.00128 -0.00029 -0.00157 -1.84280 + D7 0.85063 0.00000 -0.00063 -0.00008 -0.00071 0.84991 + D8 0.23294 0.00000 -0.00120 -0.00024 -0.00144 0.23150 + D9 2.92479 0.00000 -0.00055 -0.00003 -0.00058 2.92421 + D10 1.86642 0.00000 0.00072 0.00010 0.00082 1.86724 + D11 -1.90047 0.00000 0.00061 0.00014 0.00074 -1.89972 + D12 -0.85428 0.00000 0.00013 -0.00011 0.00001 -0.85427 + D13 1.66202 0.00000 0.00001 -0.00007 -0.00006 1.66195 + D14 -2.27164 0.00000 -0.00081 -0.00005 -0.00085 -2.27249 + D15 0.90554 0.00000 -0.00065 -0.00021 -0.00086 0.90468 + D16 0.45788 0.00000 -0.00017 0.00014 -0.00003 0.45785 + D17 -2.64812 0.00000 -0.00001 -0.00002 -0.00004 -2.64816 + D18 0.88735 0.00000 -0.00002 0.00003 0.00001 0.88736 + D19 -1.65574 0.00000 0.00014 -0.00001 0.00013 -1.65561 + D20 -1.62861 0.00000 0.00009 -0.00001 0.00008 -1.62853 + D21 2.11148 0.00000 0.00025 -0.00005 0.00020 2.11168 + D22 -0.52500 0.00000 -0.00007 0.00001 -0.00006 -0.52506 + D23 2.54626 0.00000 -0.00032 0.00021 -0.00010 2.54616 + D24 2.02103 0.00000 -0.00022 0.00005 -0.00017 2.02086 + D25 -1.19089 0.00000 -0.00047 0.00025 -0.00022 -1.19111 + D26 0.12794 0.00000 0.00002 0.00002 0.00004 0.12797 + D27 -3.09866 0.00000 0.00003 0.00001 0.00004 -3.09862 + D28 -2.94373 0.00000 0.00026 -0.00018 0.00008 -2.94365 + D29 0.11286 0.00000 0.00027 -0.00019 0.00008 0.11294 + D30 -0.09411 0.00000 0.00012 -0.00010 0.00002 -0.09409 + D31 3.01149 0.00000 -0.00004 0.00007 0.00002 3.01152 + D32 3.13251 0.00000 0.00011 -0.00009 0.00002 3.13253 + D33 -0.04507 0.00000 -0.00005 0.00007 0.00002 -0.04505 + Item Value Threshold Converged? + Maximum Force 0.000064 0.000450 YES + RMS Force 0.000009 0.000300 YES + Maximum Displacement 0.081615 0.001800 NO + RMS Displacement 0.013628 0.001200 NO + Predicted change in Energy=-7.047664D-07 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Aug 11 02:00:41 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 -2.909350 -1.537461 -0.867100 + 2 6 0 -1.430439 -1.487264 0.190785 + 3 6 0 -0.618033 -0.247443 0.046722 + 4 6 0 -0.042709 0.456655 1.216051 + 5 6 0 1.418260 0.279021 1.323391 + 6 6 0 2.130076 0.588054 0.055429 + 7 6 0 1.461159 0.370376 -1.158901 + 8 6 0 0.117228 0.021343 -1.215568 + 9 1 0 -3.653499 3.297562 -1.887367 + 10 1 0 -0.863846 -2.393732 -0.119540 + 11 1 0 -1.732777 -1.659901 1.235421 + 12 1 0 -0.475379 1.426376 1.507620 + 13 1 0 1.812789 -0.521422 1.966677 + 14 1 0 3.127078 1.037507 0.065208 + 15 1 0 1.996019 0.557955 -2.094690 + 16 1 0 -0.411068 -0.024657 -2.172212 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 S 0.000000 + 2 C 1.819015 0.000000 + 3 C 2.783765 1.489266 0.000000 + 4 C 4.066158 2.599189 1.481243 0.000000 + 5 C 5.179388 3.538029 2.460394 1.475638 0.000000 + 6 C 5.546592 4.123413 2.872322 2.466841 1.486577 + 7 C 4.777691 3.692400 2.481586 2.812376 2.484343 + 8 C 3.422203 2.578565 1.485338 2.475448 2.864506 + 9 H 4.997214 5.670562 5.051912 5.544345 6.718876 + 10 H 2.340114 1.113110 2.166708 3.253117 3.799167 + 11 H 2.412449 1.101125 2.156548 2.708600 3.700837 + 12 H 4.510858 3.336989 2.226263 1.101170 2.221763 + 13 H 5.600109 3.821671 3.109693 2.227767 1.100081 + 14 H 6.628584 5.211641 3.959457 3.421897 2.253527 + 15 H 5.473608 4.598579 3.473842 3.889431 3.477771 + 16 H 3.198953 2.960083 2.239673 3.442045 3.957007 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.403364 0.000000 + 8 C 2.447070 1.389671 0.000000 + 9 H 6.675749 5.937913 5.040170 0.000000 + 10 H 4.229094 3.758485 2.827785 6.580137 0.000000 + 11 H 4.622480 4.478396 3.500921 6.165827 1.769030 + 12 H 3.098393 3.460586 3.121066 5.012756 4.170346 + 13 H 2.232594 3.269279 3.646396 7.701857 3.875851 + 14 H 1.093671 2.172279 3.425226 7.409226 5.266404 + 15 H 2.154505 1.094058 2.142583 6.282155 4.559880 + 16 H 3.434416 2.165199 1.093793 4.650982 3.167174 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 3.343689 0.000000 + 13 H 3.794985 3.039796 0.000000 + 14 H 5.680106 3.899932 2.788046 0.000000 + 15 H 5.469227 4.454055 4.206344 2.484839 0.000000 + 16 H 4.004111 3.956109 4.724693 4.318880 2.477804 + 16 + 16 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C7H8S(7) + Framework group C1[X(C7H8S)] + Deg. of freedom 42 + Full point group C1 NOp 1 + Rotational constants (GHZ): 3.6793107 0.9275622 0.8367498 + Leave Link 202 at Sun Aug 11 02:00:41 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2SVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 156 basis functions, 268 primitive gaussians, 164 cartesian basis functions + 36 alpha electrons 30 beta electrons + nuclear repulsion energy 380.4547281199 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 300590 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 16 NActive= 16 NUniq= 16 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 off. + R6Disp: Grimme-D2 Dispersion energy= -0.0071824986 Hartrees. + Nuclear repulsion after empirical dispersion term = 380.4475456214 Hartrees. + Leave Link 301 at Sun Aug 11 02:00:41 2024, MaxMem= 4294967296 cpu: 0.7 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2721 LenP2D= 7937. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 156 RedAO= T EigKep= 1.07D-03 NBF= 156 + NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 300590 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 164 164 164 164 164 MxSgAt= 16 MxSgA2= 16. + Leave Link 302 at Sun Aug 11 02:00:41 2024, MaxMem= 4294967296 cpu: 3.1 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Aug 11 02:00:41 2024, MaxMem= 4294967296 cpu: 0.4 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= -0.001663 -0.001656 -0.005912 + Rot= 0.999999 0.001034 0.000882 -0.000653 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 = 3.0000 =12.0261 S= 3.0037 + Leave Link 401 at Sun Aug 11 02:00:41 2024, MaxMem= 4294967296 cpu: 1.6 + (Enter /usr/local/g09/l502.exe) + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 10. + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=302289774. + IVT= 90270 IEndB= 90270 NGot= 4294967296 MDV= 3994923503 + LenX= 3994923503 LenY= 3994896166 + 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. + Level shift goal 0.100 maximum shift 0.100. + No special actions if energy rises. + Dynamic level shift is on during FON iterations. + 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -668.943595519535 + DIIS: error= 2.42D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -668.943595519535 IErMin= 1 ErrMin= 2.42D-04 + ErrMax= 2.42D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.22D-05 BMatP= 5.22D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.701 Goal= 0.100 Shift= 0.000 + Gap= 0.739 Goal= 0.100 Shift= 0.000 + RMSDP=3.47D-05 MaxDP=7.17D-04 OVMax= 1.20D-03 + + Cycle 2 Pass 1 IDiag 1: + E= -668.943621180041 Delta-E= -0.000025660506 Rises=F Damp=F + DIIS: error= 6.78D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -668.943621180041 IErMin= 2 ErrMin= 6.78D-05 + ErrMax= 6.78D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.85D-06 BMatP= 5.22D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.228D+00 0.123D+01 + Coeff: -0.228D+00 0.123D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.31D-05 MaxDP=2.19D-04 DE=-2.57D-05 OVMax= 6.01D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -668.943623622152 Delta-E= -0.000002442111 Rises=F Damp=F + DIIS: error= 1.94D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -668.943623622152 IErMin= 3 ErrMin= 1.94D-05 + ErrMax= 1.94D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.76D-07 BMatP= 2.85D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.129D-01-0.179D+00 0.117D+01 + Coeff: 0.129D-01-0.179D+00 0.117D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=4.49D-06 MaxDP=1.07D-04 DE=-2.44D-06 OVMax= 2.09D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -668.943623790896 Delta-E= -0.000000168744 Rises=F Damp=F + DIIS: error= 1.13D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -668.943623790896 IErMin= 4 ErrMin= 1.13D-05 + ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.39D-08 BMatP= 1.76D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.332D-01-0.229D+00 0.522D+00 0.674D+00 + Coeff: 0.332D-01-0.229D+00 0.522D+00 0.674D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.79D-06 MaxDP=4.32D-05 DE=-1.69D-07 OVMax= 8.72D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -668.943623831062 Delta-E= -0.000000040166 Rises=F Damp=F + DIIS: error= 3.62D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -668.943623831062 IErMin= 5 ErrMin= 3.62D-06 + ErrMax= 3.62D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.39D-09 BMatP= 8.39D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.181D-02 0.475D-02-0.152D+00 0.849D-01 0.106D+01 + Coeff: 0.181D-02 0.475D-02-0.152D+00 0.849D-01 0.106D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=9.93D-07 MaxDP=3.08D-05 DE=-4.02D-08 OVMax= 6.91D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -668.943623840791 Delta-E= -0.000000009729 Rises=F Damp=F + DIIS: error= 2.79D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -668.943623840791 IErMin= 6 ErrMin= 2.79D-06 + ErrMax= 2.79D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.22D-09 BMatP= 8.39D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.482D-02 0.398D-01-0.145D+00-0.802D-01 0.392D+00 0.798D+00 + Coeff: -0.482D-02 0.398D-01-0.145D+00-0.802D-01 0.392D+00 0.798D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=4.57D-07 MaxDP=2.40D-05 DE=-9.73D-09 OVMax= 5.54D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -668.943623843662 Delta-E= -0.000000002872 Rises=F Damp=F + DIIS: error= 2.94D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -668.943623843662 IErMin= 6 ErrMin= 2.79D-06 + ErrMax= 2.94D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.72D-10 BMatP= 2.22D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.914D-04-0.209D-02 0.255D-01-0.977D-02-0.169D+00-0.293D-02 + Coeff-Com: 0.116D+01 + Coeff: -0.914D-04-0.209D-02 0.255D-01-0.977D-02-0.169D+00-0.293D-02 + Coeff: 0.116D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=4.08D-07 MaxDP=3.10D-05 DE=-2.87D-09 OVMax= 7.06D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -668.943623845801 Delta-E= -0.000000002138 Rises=F Damp=F + DIIS: error= 2.80D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -668.943623845801 IErMin= 6 ErrMin= 2.79D-06 + ErrMax= 2.80D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.09D-10 BMatP= 5.72D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.926D-03-0.779D-02 0.299D-01 0.157D-01-0.881D-01-0.155D+00 + Coeff-Com: 0.489D-01 0.116D+01 + Coeff: 0.926D-03-0.779D-02 0.299D-01 0.157D-01-0.881D-01-0.155D+00 + Coeff: 0.489D-01 0.116D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=4.05D-07 MaxDP=3.29D-05 DE=-2.14D-09 OVMax= 7.43D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -668.943623847758 Delta-E= -0.000000001957 Rises=F Damp=F + DIIS: error= 2.70D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -668.943623847758 IErMin= 9 ErrMin= 2.70D-06 + ErrMax= 2.70D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.58D-10 BMatP= 4.09D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.554D-04 0.172D-02-0.143D-01 0.346D-02 0.830D-01 0.148D-01 + Coeff-Com: -0.524D+00-0.943D-01 0.153D+01 + Coeff: -0.554D-04 0.172D-02-0.143D-01 0.346D-02 0.830D-01 0.148D-01 + Coeff: -0.524D+00-0.943D-01 0.153D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=5.92D-07 MaxDP=4.87D-05 DE=-1.96D-09 OVMax= 1.10D-04 + + Cycle 10 Pass 1 IDiag 1: + E= -668.943623850457 Delta-E= -0.000000002700 Rises=F Damp=F + DIIS: error= 2.52D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -668.943623850457 IErMin=10 ErrMin= 2.52D-06 + ErrMax= 2.52D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.18D-10 BMatP= 3.58D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.117D-02 0.963D-02-0.368D-01-0.200D-01 0.100D+00 0.192D+00 + Coeff-Com: 0.435D-01-0.144D+01-0.236D+00 0.239D+01 + Coeff: -0.117D-02 0.963D-02-0.368D-01-0.200D-01 0.100D+00 0.192D+00 + Coeff: 0.435D-01-0.144D+01-0.236D+00 0.239D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.33D-06 MaxDP=1.10D-04 DE=-2.70D-09 OVMax= 2.48D-04 + + Cycle 11 Pass 1 IDiag 1: + E= -668.943623855983 Delta-E= -0.000000005526 Rises=F Damp=F + DIIS: error= 2.18D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -668.943623855983 IErMin=11 ErrMin= 2.18D-06 + ErrMax= 2.18D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.50D-10 BMatP= 3.18D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.238D-03-0.387D-02 0.268D-01-0.191D-02-0.142D+00-0.617D-01 + Coeff-Com: 0.794D+00 0.354D+00-0.230D+01-0.456D+00 0.279D+01 + Coeff: 0.238D-03-0.387D-02 0.268D-01-0.191D-02-0.142D+00-0.617D-01 + Coeff: 0.794D+00 0.354D+00-0.230D+01-0.456D+00 0.279D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.79D-06 MaxDP=2.31D-04 DE=-5.53D-09 OVMax= 5.23D-04 + + Cycle 12 Pass 1 IDiag 1: + E= -668.943623865171 Delta-E= -0.000000009188 Rises=F Damp=F + DIIS: error= 1.48D-06 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -668.943623865171 IErMin=12 ErrMin= 1.48D-06 + ErrMax= 1.48D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.47D-10 BMatP= 2.50D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.155D-02-0.135D-01 0.571D-01 0.244D-01-0.187D+00-0.264D+00 + Coeff-Com: 0.304D+00 0.196D+01-0.743D+00-0.316D+01 0.127D+01 0.175D+01 + Coeff: 0.155D-02-0.135D-01 0.571D-01 0.244D-01-0.187D+00-0.264D+00 + Coeff: 0.304D+00 0.196D+01-0.743D+00-0.316D+01 0.127D+01 0.175D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=3.56D-06 MaxDP=2.95D-04 DE=-9.19D-09 OVMax= 6.68D-04 + + Cycle 13 Pass 1 IDiag 1: + E= -668.943623872180 Delta-E= -0.000000007009 Rises=F Damp=F + DIIS: error= 6.33D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -668.943623872180 IErMin=13 ErrMin= 6.33D-07 + ErrMax= 6.33D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.51D-11 BMatP= 1.47D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.416D-04 0.127D-02-0.111D-01 0.315D-02 0.603D-01 0.279D-01 + Coeff-Com: -0.403D+00-0.573D-01 0.113D+01 0.726D-01-0.136D+01 0.404D-01 + Coeff-Com: 0.150D+01 + Coeff: -0.416D-04 0.127D-02-0.111D-01 0.315D-02 0.603D-01 0.279D-01 + Coeff: -0.403D+00-0.573D-01 0.113D+01 0.726D-01-0.136D+01 0.404D-01 + Coeff: 0.150D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.99D-06 MaxDP=1.65D-04 DE=-7.01D-09 OVMax= 3.72D-04 + + Cycle 14 Pass 1 IDiag 1: + E= -668.943623873808 Delta-E= -0.000000001628 Rises=F Damp=F + DIIS: error= 2.08D-07 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -668.943623873808 IErMin=14 ErrMin= 2.08D-07 + ErrMax= 2.08D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.25D-11 BMatP= 4.51D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.464D-03 0.420D-02-0.192D-01-0.606D-02 0.641D-01 0.889D-01 + Coeff-Com: -0.170D+00-0.598D+00 0.406D+00 0.959D+00-0.594D+00-0.524D+00 + Coeff-Com: 0.287D+00 0.110D+01 + Coeff: -0.464D-03 0.420D-02-0.192D-01-0.606D-02 0.641D-01 0.889D-01 + Coeff: -0.170D+00-0.598D+00 0.406D+00 0.959D+00-0.594D+00-0.524D+00 + Coeff: 0.287D+00 0.110D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=6.16D-07 MaxDP=5.10D-05 DE=-1.63D-09 OVMax= 1.15D-04 + + Cycle 15 Pass 1 IDiag 1: + E= -668.943623873982 Delta-E= -0.000000000174 Rises=F Damp=F + DIIS: error= 1.31D-07 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -668.943623873982 IErMin=15 ErrMin= 1.31D-07 + ErrMax= 1.31D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.03D-12 BMatP= 1.25D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.180D-04-0.437D-03 0.373D-02-0.397D-03-0.209D-01-0.768D-02 + Coeff-Com: 0.119D+00 0.442D-01-0.347D+00-0.620D-01 0.431D+00 0.494D-02 + Coeff-Com: -0.463D+00-0.883D-01 0.139D+01 + Coeff: 0.180D-04-0.437D-03 0.373D-02-0.397D-03-0.209D-01-0.768D-02 + Coeff: 0.119D+00 0.442D-01-0.347D+00-0.620D-01 0.431D+00 0.494D-02 + Coeff: -0.463D+00-0.883D-01 0.139D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.02D-07 MaxDP=1.64D-05 DE=-1.74D-10 OVMax= 3.70D-05 + + Cycle 16 Pass 1 IDiag 1: + E= -668.943623874010 Delta-E= -0.000000000028 Rises=F Damp=F + DIIS: error= 5.77D-08 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -668.943623874010 IErMin=16 ErrMin= 5.77D-08 + ErrMax= 5.77D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.34D-12 BMatP= 4.03D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.163D-03-0.155D-02 0.763D-02 0.202D-02-0.280D-01-0.321D-01 + Coeff-Com: 0.909D-01 0.226D+00-0.232D+00-0.358D+00 0.313D+00 0.193D+00 + Coeff-Com: -0.224D+00-0.433D+00 0.423D+00 0.105D+01 + Coeff: 0.163D-03-0.155D-02 0.763D-02 0.202D-02-0.280D-01-0.321D-01 + Coeff: 0.909D-01 0.226D+00-0.232D+00-0.358D+00 0.313D+00 0.193D+00 + Coeff: -0.224D+00-0.433D+00 0.423D+00 0.105D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=8.32D-08 MaxDP=6.62D-06 DE=-2.77D-11 OVMax= 1.49D-05 + + Cycle 17 Pass 1 IDiag 1: + E= -668.943623874017 Delta-E= -0.000000000008 Rises=F Damp=F + DIIS: error= 2.75D-08 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=17 EnMin= -668.943623874017 IErMin=17 ErrMin= 2.75D-08 + ErrMax= 2.75D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.61D-13 BMatP= 1.34D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.353D-05 0.460D-04-0.707D-03 0.170D-03 0.495D-02 0.110D-03 + Coeff-Com: -0.325D-01 0.827D-03 0.959D-01-0.558D-02-0.119D+00 0.211D-01 + Coeff-Com: 0.127D+00-0.195D-01-0.384D+00 0.843D-01 0.123D+01 + Coeff: 0.353D-05 0.460D-04-0.707D-03 0.170D-03 0.495D-02 0.110D-03 + Coeff: -0.325D-01 0.827D-03 0.959D-01-0.558D-02-0.119D+00 0.211D-01 + Coeff: 0.127D+00-0.195D-01-0.384D+00 0.843D-01 0.123D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.57D-08 MaxDP=1.87D-06 DE=-7.50D-12 OVMax= 4.19D-06 + + Cycle 18 Pass 1 IDiag 1: + E= -668.943623874021 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 8.52D-09 at cycle 18 NSaved= 18. + NSaved=18 IEnMin=18 EnMin= -668.943623874021 IErMin=18 ErrMin= 8.52D-09 + ErrMax= 8.52D-09 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.66D-14 BMatP= 2.61D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.276D-04 0.278D-03-0.146D-02-0.340D-03 0.594D-02 0.541D-02 + Coeff-Com: -0.223D-01-0.387D-01 0.610D-01 0.591D-01-0.802D-01-0.259D-01 + Coeff-Com: 0.651D-01 0.649D-01-0.146D+00-0.154D+00 0.246D+00 0.961D+00 + Coeff: -0.276D-04 0.278D-03-0.146D-02-0.340D-03 0.594D-02 0.541D-02 + Coeff: -0.223D-01-0.387D-01 0.610D-01 0.591D-01-0.802D-01-0.259D-01 + Coeff: 0.651D-01 0.649D-01-0.146D+00-0.154D+00 0.246D+00 0.961D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=5.11D-09 MaxDP=3.29D-07 DE=-3.64D-12 OVMax= 7.40D-07 + + SCF Done: E(UwB97XD) = -668.943623874 A.U. after 18 cycles + NFock= 18 Conv=0.51D-08 -V/T= 2.0059 + = 0.0000 = 0.0000 = 3.0000 =12.0260 S= 3.0037 + = 0.000000000000E+00 + KE= 6.650250740202D+02 PE=-2.333677642628D+03 EE= 6.192613991122D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 12.0260, after 12.0001 + Leave Link 502 at Sun Aug 11 02:01:53 2024, MaxMem= 4294967296 cpu: 1134.6 + (Enter /usr/local/g09/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Sun Aug 11 02:01:53 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2721 LenP2D= 7937. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + Leave Link 701 at Sun Aug 11 02:01:53 2024, MaxMem= 4294967296 cpu: 1.7 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Aug 11 02:01:53 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/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=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 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= 2527 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 Sun Aug 11 02:02:00 2024, MaxMem= 4294967296 cpu: 114.6 + (Enter /usr/local/g09/l716.exe) + Dipole = 6.05998131D-01-5.27389785D-02 9.84684124D-02 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 16 -0.000004049 -0.000000530 -0.000001625 + 2 6 0.000002196 0.000000093 -0.000001395 + 3 6 -0.000007523 0.000004605 -0.000000257 + 4 6 0.000000687 0.000001995 0.000005048 + 5 6 0.000004619 -0.000006682 -0.000000544 + 6 6 -0.000000367 0.000005048 -0.000001164 + 7 6 -0.000009678 0.000000117 -0.000003296 + 8 6 0.000012279 -0.000003187 -0.000002396 + 9 1 0.000005966 -0.000003694 0.000005715 + 10 1 0.000001193 -0.000001136 -0.000000954 + 11 1 0.000000037 0.000000040 0.000001280 + 12 1 -0.000005263 0.000004311 -0.000000480 + 13 1 0.000000132 -0.000000655 0.000000166 + 14 1 0.000000208 0.000000667 0.000000627 + 15 1 0.000001425 -0.000001117 0.000000357 + 16 1 -0.000001862 0.000000126 -0.000001081 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000012279 RMS 0.000003656 + Leave Link 716 at Sun Aug 11 02:02:00 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000060525 RMS 0.000008384 + Search for a local minimum. + Step number 73 out of a maximum of 84 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .83842D-05 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 46 50 51 52 53 + 54 55 56 57 58 + 59 60 61 62 63 + 64 65 66 67 68 + 69 70 71 72 73 + DE= -7.04D-07 DEPred=-7.05D-07 R= 9.99D-01 + Trust test= 9.99D-01 RLast= 2.32D-02 DXMaxT set to 3.16D-01 + ITU= 0 1 -1 1 1 0 0 0 0 0 -1 -1 0 1 0 0 1 1 -1 1 + ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 + ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 0 -1 0 0 -1 0 0 0 + ITU= 1 0 0 1 0 0 0 0 0 0 1 0 0 + Eigenvalues --- 0.00002 0.00005 0.00057 0.00098 0.00302 + Eigenvalues --- 0.00583 0.00871 0.01135 0.01364 0.01730 + Eigenvalues --- 0.02121 0.02276 0.03199 0.03956 0.04600 + Eigenvalues --- 0.08119 0.08804 0.09670 0.10255 0.10468 + Eigenvalues --- 0.11132 0.11507 0.13432 0.14164 0.14821 + Eigenvalues --- 0.16175 0.18368 0.19112 0.22919 0.28499 + Eigenvalues --- 0.33323 0.33921 0.34683 0.35431 0.36538 + Eigenvalues --- 0.38324 0.38378 0.38488 0.38590 0.39258 + Eigenvalues --- 0.41921 0.50429 + Eigenvalue 1 is 2.16D-05 Eigenvector: + D1 D3 D2 A1 R2 + 1 0.53185 0.53129 0.53007 0.35482 -0.14272 + D6 D8 D4 D14 D15 + 1 0.04154 0.03788 0.03778 0.02370 0.02278 + Eigenvalue 2 is 4.72D-05 Eigenvector: + R2 D1 A1 D3 D2 + 1 0.97442 0.11257 -0.11249 0.11066 0.10939 + D15 D6 D14 D8 D10 + 1 0.01258 0.01257 0.01085 0.01052 -0.00979 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 73 72 71 70 69 + RFO step: Lambda=-1.60462709D-07. + NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.27D-06 SmlDif= 1.00D-05 + RMS Error= 0.3332005903D-03 NUsed= 5 EDIIS=F + DidBck=F Rises=F RFO-DIIS coefs: 3.94309 -4.02089 1.17228 0.28208 -0.37656 + Iteration 1 RMS(Cart)= 0.06478691 RMS(Int)= 0.00150285 + Iteration 2 RMS(Cart)= 0.00307470 RMS(Int)= 0.00000283 + Iteration 3 RMS(Cart)= 0.00000375 RMS(Int)= 0.00000110 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 + ITry= 1 IFail=0 DXMaxC= 4.08D-01 DCOld= 1.00D+10 DXMaxT= 3.16D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 3.43744 0.00000 0.00021 0.00009 0.00030 3.43774 + R2 9.44337 -0.00001 0.05125 -0.00805 0.04319 9.48656 + R3 2.81431 0.00000 -0.00016 -0.00005 -0.00021 2.81409 + R4 2.10347 0.00000 -0.00002 -0.00005 -0.00007 2.10340 + R5 2.08082 0.00000 -0.00004 0.00003 -0.00001 2.08081 + R6 2.79914 0.00000 -0.00002 0.00000 -0.00002 2.79913 + R7 2.80688 0.00000 -0.00001 -0.00007 -0.00007 2.80681 + R8 2.78855 0.00000 0.00002 0.00002 0.00004 2.78859 + R9 2.08091 0.00001 0.00001 0.00001 0.00002 2.08093 + R10 2.80922 0.00000 -0.00006 0.00011 0.00005 2.80927 + R11 2.07885 0.00000 -0.00002 0.00003 0.00001 2.07886 + R12 2.65197 0.00000 0.00009 0.00011 0.00020 2.65217 + R13 2.06674 0.00000 0.00000 0.00001 0.00000 2.06674 + R14 2.62610 -0.00001 -0.00022 0.00003 -0.00018 2.62591 + R15 2.06747 0.00000 -0.00001 0.00001 0.00000 2.06747 + R16 2.06697 0.00000 0.00002 0.00001 0.00002 2.06699 + A1 1.78555 -0.00006 -0.05506 0.00036 -0.05470 1.73085 + A2 1.99350 -0.00003 -0.00018 -0.00003 -0.00022 1.99329 + A3 1.80209 0.00001 -0.00022 0.00007 -0.00015 1.80194 + A4 1.90093 0.00001 0.00006 -0.00011 -0.00005 1.90088 + A5 1.95337 0.00001 0.00003 0.00009 0.00012 1.95350 + A6 1.95204 0.00001 0.00017 -0.00005 0.00013 1.95217 + A7 1.85102 0.00000 0.00014 0.00004 0.00017 1.85120 + A8 2.13086 0.00001 0.00056 -0.00001 0.00055 2.13141 + A9 2.09774 -0.00001 0.00005 0.00015 0.00020 2.09794 + A10 1.97425 0.00000 0.00009 0.00008 0.00016 1.97441 + A11 1.96573 0.00000 -0.00006 0.00000 -0.00006 1.96568 + A12 2.06578 0.00000 -0.00005 -0.00002 -0.00007 2.06570 + A13 2.06662 0.00000 -0.00013 0.00003 -0.00010 2.06653 + A14 1.96817 0.00000 -0.00006 -0.00002 -0.00008 1.96810 + A15 2.07738 0.00000 -0.00010 0.00001 -0.00010 2.07729 + A16 2.06952 0.00000 -0.00006 0.00000 -0.00007 2.06945 + A17 2.06868 0.00000 0.00004 -0.00004 0.00000 2.06868 + A18 2.11100 0.00000 0.00000 0.00000 0.00000 2.11100 + A19 2.10134 0.00000 -0.00004 0.00001 -0.00003 2.10132 + A20 2.13555 0.00000 -0.00002 0.00000 -0.00002 2.13553 + A21 2.07203 0.00000 -0.00002 0.00000 -0.00002 2.07201 + A22 2.07256 0.00000 0.00003 0.00001 0.00004 2.07260 + A23 2.08233 0.00000 0.00001 -0.00002 0.00000 2.08233 + A24 2.09045 0.00000 -0.00003 0.00000 -0.00002 2.09042 + A25 2.10985 0.00000 0.00001 0.00001 0.00002 2.10987 + D1 -0.36785 0.00000 -0.05872 -0.00281 -0.06153 -0.42938 + D2 -2.49310 0.00000 -0.05850 -0.00296 -0.06146 -2.55456 + D3 1.82834 0.00000 -0.05858 -0.00299 -0.06157 1.76677 + D4 2.40063 -0.00001 -0.00272 -0.00164 -0.00436 2.39627 + D5 -1.18984 0.00000 -0.00087 -0.00104 -0.00190 -1.19175 + D6 -1.84280 -0.00001 -0.00311 -0.00150 -0.00461 -1.84741 + D7 0.84991 0.00000 -0.00126 -0.00090 -0.00215 0.84776 + D8 0.23150 0.00000 -0.00279 -0.00143 -0.00422 0.22728 + D9 2.92421 0.00000 -0.00094 -0.00082 -0.00176 2.92245 + D10 1.86724 0.00000 0.00179 0.00062 0.00241 1.86965 + D11 -1.89972 0.00000 0.00140 0.00065 0.00204 -1.89768 + D12 -0.85427 0.00000 0.00008 0.00003 0.00011 -0.85416 + D13 1.66195 0.00000 -0.00032 0.00006 -0.00026 1.66170 + D14 -2.27249 0.00000 -0.00204 -0.00053 -0.00257 -2.27506 + D15 0.90468 0.00000 -0.00185 -0.00056 -0.00242 0.90227 + D16 0.45785 0.00000 -0.00023 0.00000 -0.00023 0.45762 + D17 -2.64816 0.00000 -0.00004 -0.00003 -0.00007 -2.64823 + D18 0.88736 0.00000 0.00006 -0.00001 0.00005 0.88741 + D19 -1.65561 0.00000 0.00043 0.00001 0.00044 -1.65517 + D20 -1.62853 0.00000 0.00042 -0.00001 0.00041 -1.62812 + D21 2.11168 0.00000 0.00080 0.00001 0.00081 2.11249 + D22 -0.52506 0.00000 -0.00012 -0.00011 -0.00023 -0.52529 + D23 2.54616 0.00000 -0.00018 -0.00048 -0.00066 2.54550 + D24 2.02086 0.00000 -0.00051 -0.00012 -0.00064 2.02022 + D25 -1.19111 0.00000 -0.00057 -0.00050 -0.00107 -1.19218 + D26 0.12797 0.00000 -0.00004 0.00016 0.00012 0.12810 + D27 -3.09862 0.00000 -0.00011 0.00023 0.00012 -3.09850 + D28 -2.94365 0.00000 0.00002 0.00054 0.00055 -2.94309 + D29 0.11294 0.00000 -0.00006 0.00061 0.00055 0.11350 + D30 -0.09409 0.00000 0.00024 -0.00010 0.00014 -0.09395 + D31 3.01152 0.00000 0.00005 -0.00006 -0.00002 3.01150 + D32 3.13253 0.00000 0.00032 -0.00017 0.00015 3.13268 + D33 -0.04505 0.00000 0.00012 -0.00014 -0.00001 -0.04506 + Item Value Threshold Converged? + Maximum Force 0.000061 0.000450 YES + RMS Force 0.000008 0.000300 YES + Maximum Displacement 0.407721 0.001800 NO + RMS Displacement 0.067148 0.001200 NO + Predicted change in Energy=-2.818662D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Aug 11 02:02:00 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 -2.890969 -1.578063 -0.901969 + 2 6 0 -1.431102 -1.493460 0.180168 + 3 6 0 -0.620998 -0.254647 0.016914 + 4 6 0 -0.073254 0.486697 1.176413 + 5 6 0 1.386375 0.321902 1.317452 + 6 6 0 2.121159 0.599030 0.055198 + 7 6 0 1.477688 0.341761 -1.165245 + 8 6 0 0.137408 -0.017778 -1.238008 + 9 1 0 -3.601973 3.331442 -1.671611 + 10 1 0 -0.855943 -2.405590 -0.095771 + 11 1 0 -1.751343 -1.639188 1.223563 + 12 1 0 -0.517324 1.461693 1.430937 + 13 1 0 1.772846 -0.457337 1.990961 + 14 1 0 3.114769 1.055754 0.071412 + 15 1 0 2.029796 0.505767 -2.095429 + 16 1 0 -0.371627 -0.095012 -2.203061 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 S 0.000000 + 2 C 1.819172 0.000000 + 3 C 2.783620 1.489154 0.000000 + 4 C 4.064778 2.599476 1.481233 0.000000 + 5 C 5.179900 3.539369 2.460357 1.475658 0.000000 + 6 C 5.547732 4.124645 2.872222 2.466818 1.486604 + 7 C 4.779142 3.693133 2.481469 2.812435 2.484455 + 8 C 3.423226 2.578582 1.485300 2.475542 2.864556 + 9 H 5.020071 5.605484 4.959573 5.353100 6.547934 + 10 H 2.340103 1.113073 2.166668 3.255208 3.803210 + 11 H 2.412543 1.101119 2.156533 2.708799 3.701347 + 12 H 4.507411 3.336517 2.226215 1.101181 2.221728 + 13 H 5.601450 3.823324 3.109411 2.227728 1.100085 + 14 H 6.629732 5.212990 3.959303 3.421746 2.253553 + 15 H 5.475456 4.599246 3.473749 3.889490 3.477866 + 16 H 3.199900 2.959379 2.239634 3.442130 3.957070 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.403469 0.000000 + 8 C 2.447061 1.389573 0.000000 + 9 H 6.572838 5.915874 5.038676 0.000000 + 10 H 4.232454 3.759993 2.827207 6.552670 0.000000 + 11 H 4.622875 4.478527 3.500812 6.042684 1.769111 + 12 H 3.098135 3.460417 3.121022 4.757817 4.171496 + 13 H 2.232579 3.269145 3.646109 7.527148 3.880809 + 14 H 1.093673 2.172359 3.425162 7.302843 5.270238 + 15 H 2.154587 1.094058 2.142522 6.315131 4.560934 + 16 H 3.434445 2.165133 1.093804 4.739005 3.164491 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 3.343841 0.000000 + 13 H 3.795469 3.039932 0.000000 + 14 H 5.680600 3.899385 2.788345 0.000000 + 15 H 5.469328 4.453861 4.206207 2.484926 0.000000 + 16 H 4.003729 3.956071 4.724390 4.318848 2.477771 + 16 + 16 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C7H8S(7) + Framework group C1[X(C7H8S)] + Deg. of freedom 42 + Full point group C1 NOp 1 + Rotational constants (GHZ): 3.6871725 0.9266242 0.8388132 + Leave Link 202 at Sun Aug 11 02:02:00 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2SVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 156 basis functions, 268 primitive gaussians, 164 cartesian basis functions + 36 alpha electrons 30 beta electrons + nuclear repulsion energy 380.5003188753 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 300590 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 16 NActive= 16 NUniq= 16 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 off. + R6Disp: Grimme-D2 Dispersion energy= -0.0071856385 Hartrees. + Nuclear repulsion after empirical dispersion term = 380.4931332368 Hartrees. + Leave Link 301 at Sun Aug 11 02:02:00 2024, MaxMem= 4294967296 cpu: 0.8 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2724 LenP2D= 7945. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 156 RedAO= T EigKep= 1.07D-03 NBF= 156 + NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 300590 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 164 164 164 164 164 MxSgAt= 16 MxSgA2= 16. + Leave Link 302 at Sun Aug 11 02:02:00 2024, MaxMem= 4294967296 cpu: 3.1 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Aug 11 02:02:00 2024, MaxMem= 4294967296 cpu: 0.4 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= -0.004977 -0.008451 -0.030558 + Rot= 0.999971 0.005216 0.004793 -0.002960 Ang= 0.88 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 3.0000 =12.0261 S= 3.0037 + Leave Link 401 at Sun Aug 11 02:02:00 2024, MaxMem= 4294967296 cpu: 1.6 + (Enter /usr/local/g09/l502.exe) + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 10. + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=302289774. + IVT= 90270 IEndB= 90270 NGot= 4294967296 MDV= 3994923503 + LenX= 3994923503 LenY= 3994896166 + 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. + Level shift goal 0.100 maximum shift 0.100. + No special actions if energy rises. + Dynamic level shift is on during FON iterations. + 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -668.942884767016 + DIIS: error= 1.19D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -668.942884767016 IErMin= 1 ErrMin= 1.19D-03 + ErrMax= 1.19D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.37D-03 BMatP= 1.37D-03 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.701 Goal= 0.100 Shift= 0.000 + Gap= 0.739 Goal= 0.100 Shift= 0.000 + GapD= 0.701 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.75D-04 MaxDP=3.53D-03 OVMax= 6.13D-03 + + Cycle 2 Pass 1 IDiag 1: + E= -668.943556383542 Delta-E= -0.000671616526 Rises=F Damp=F + DIIS: error= 3.26D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -668.943556383542 IErMin= 2 ErrMin= 3.26D-04 + ErrMax= 3.26D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.44D-05 BMatP= 1.37D-03 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.229D+00 0.123D+01 + Coeff: -0.229D+00 0.123D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=6.67D-05 MaxDP=1.08D-03 DE=-6.72D-04 OVMax= 3.07D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -668.943620349059 Delta-E= -0.000063965517 Rises=F Damp=F + DIIS: error= 9.73D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -668.943620349059 IErMin= 3 ErrMin= 9.73D-05 + ErrMax= 9.73D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.53D-06 BMatP= 7.44D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.158D-01-0.195D+00 0.118D+01 + Coeff: 0.158D-01-0.195D+00 0.118D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.29D-05 MaxDP=4.97D-04 DE=-6.40D-05 OVMax= 1.12D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -668.943624853796 Delta-E= -0.000004504737 Rises=F Damp=F + DIIS: error= 5.54D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -668.943624853796 IErMin= 4 ErrMin= 5.54D-05 + ErrMax= 5.54D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.07D-06 BMatP= 4.53D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.330D-01-0.227D+00 0.518D+00 0.676D+00 + Coeff: 0.330D-01-0.227D+00 0.518D+00 0.676D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=8.81D-06 MaxDP=2.18D-04 DE=-4.50D-06 OVMax= 4.36D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -668.943625870143 Delta-E= -0.000001016347 Rises=F Damp=F + DIIS: error= 2.23D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -668.943625870143 IErMin= 5 ErrMin= 2.23D-05 + ErrMax= 2.23D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.28D-07 BMatP= 2.07D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.135D-02 0.826D-02-0.164D+00 0.915D-01 0.106D+01 + Coeff: 0.135D-02 0.826D-02-0.164D+00 0.915D-01 0.106D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=5.14D-06 MaxDP=1.67D-04 DE=-1.02D-06 OVMax= 3.80D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -668.943626144153 Delta-E= -0.000000274010 Rises=F Damp=F + DIIS: error= 1.57D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -668.943626144153 IErMin= 6 ErrMin= 1.57D-05 + ErrMax= 1.57D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.96D-08 BMatP= 2.28D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.488D-02 0.401D-01-0.146D+00-0.770D-01 0.385D+00 0.803D+00 + Coeff: -0.488D-02 0.401D-01-0.146D+00-0.770D-01 0.385D+00 0.803D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.41D-06 MaxDP=1.31D-04 DE=-2.74D-07 OVMax= 3.06D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -668.943626227463 Delta-E= -0.000000083309 Rises=F Damp=F + DIIS: error= 1.63D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -668.943626227463 IErMin= 6 ErrMin= 1.57D-05 + ErrMax= 1.63D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.71D-08 BMatP= 5.96D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.145D-03-0.182D-02 0.258D-01-0.134D-01-0.172D+00 0.147D-01 + Coeff-Com: 0.115D+01 + Coeff: -0.145D-03-0.182D-02 0.258D-01-0.134D-01-0.172D+00 0.147D-01 + Coeff: 0.115D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.23D-06 MaxDP=1.70D-04 DE=-8.33D-08 OVMax= 3.89D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -668.943626292020 Delta-E= -0.000000064558 Rises=F Damp=F + DIIS: error= 1.55D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -668.943626292020 IErMin= 8 ErrMin= 1.55D-05 + ErrMax= 1.55D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.23D-08 BMatP= 1.71D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.978D-03-0.820D-02 0.316D-01 0.155D-01-0.917D-01-0.163D+00 + Coeff-Com: 0.537D-01 0.116D+01 + Coeff: 0.978D-03-0.820D-02 0.316D-01 0.155D-01-0.917D-01-0.163D+00 + Coeff: 0.537D-01 0.116D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.25D-06 MaxDP=1.83D-04 DE=-6.46D-08 OVMax= 4.15D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -668.943626352099 Delta-E= -0.000000060078 Rises=F Damp=F + DIIS: error= 1.49D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -668.943626352099 IErMin= 9 ErrMin= 1.49D-05 + ErrMax= 1.49D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.08D-08 BMatP= 1.23D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.880D-05 0.139D-02-0.136D-01 0.552D-02 0.816D-01 0.348D-02 + Coeff-Com: -0.517D+00-0.461D-01 0.148D+01 + Coeff: -0.880D-05 0.139D-02-0.136D-01 0.552D-02 0.816D-01 0.348D-02 + Coeff: -0.517D+00-0.461D-01 0.148D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=3.19D-06 MaxDP=2.62D-04 DE=-6.01D-08 OVMax= 5.95D-04 + + Cycle 10 Pass 1 IDiag 1: + E= -668.943626432501 Delta-E= -0.000000080402 Rises=F Damp=F + DIIS: error= 1.39D-05 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -668.943626432501 IErMin=10 ErrMin= 1.39D-05 + ErrMax= 1.39D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.67D-09 BMatP= 1.08D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.129D-02 0.106D-01-0.406D-01-0.209D-01 0.108D+00 0.212D+00 + Coeff-Com: 0.397D-01-0.150D+01-0.299D+00 0.249D+01 + Coeff: -0.129D-02 0.106D-01-0.406D-01-0.209D-01 0.108D+00 0.212D+00 + Coeff: 0.397D-01-0.150D+01-0.299D+00 0.249D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=7.59D-06 MaxDP=6.27D-04 DE=-8.04D-08 OVMax= 1.42D-03 + + Cycle 11 Pass 1 IDiag 1: + E= -668.943626606050 Delta-E= -0.000000173549 Rises=F Damp=F + DIIS: error= 1.19D-05 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -668.943626606050 IErMin=11 ErrMin= 1.19D-05 + ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.53D-09 BMatP= 9.67D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.296D-03-0.465D-02 0.320D-01-0.425D-02-0.165D+00-0.650D-01 + Coeff-Com: 0.883D+00 0.412D+00-0.251D+01-0.605D+00 0.303D+01 + Coeff: 0.296D-03-0.465D-02 0.320D-01-0.425D-02-0.165D+00-0.650D-01 + Coeff: 0.883D+00 0.412D+00-0.251D+01-0.605D+00 0.303D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.75D-05 MaxDP=1.45D-03 DE=-1.74D-07 OVMax= 3.27D-03 + + Cycle 12 Pass 1 IDiag 1: + E= -668.943626913990 Delta-E= -0.000000307940 Rises=F Damp=F + DIIS: error= 7.62D-06 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -668.943626913990 IErMin=12 ErrMin= 7.62D-06 + ErrMax= 7.62D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.98D-09 BMatP= 7.53D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.169D-02-0.147D-01 0.631D-01 0.240D-01-0.204D+00-0.285D+00 + Coeff-Com: 0.352D+00 0.201D+01-0.765D+00-0.324D+01 0.136D+01 0.170D+01 + Coeff: 0.169D-02-0.147D-01 0.631D-01 0.240D-01-0.204D+00-0.285D+00 + Coeff: 0.352D+00 0.201D+01-0.765D+00-0.324D+01 0.136D+01 0.170D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.10D-05 MaxDP=1.74D-03 DE=-3.08D-07 OVMax= 3.94D-03 + + Cycle 13 Pass 1 IDiag 1: + E= -668.943627115491 Delta-E= -0.000000201501 Rises=F Damp=F + DIIS: error= 2.62D-06 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -668.943627115491 IErMin=13 ErrMin= 2.62D-06 + ErrMax= 2.62D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.98D-10 BMatP= 3.98D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.168D-05 0.788D-03-0.859D-02 0.432D-02 0.486D-01 0.147D-01 + Coeff-Com: -0.329D+00-0.220D-01 0.938D+00 0.289D-01-0.110D+01 0.525D-01 + Coeff-Com: 0.137D+01 + Coeff: 0.168D-05 0.788D-03-0.859D-02 0.432D-02 0.486D-01 0.147D-01 + Coeff: -0.329D+00-0.220D-01 0.938D+00 0.289D-01-0.110D+01 0.525D-01 + Coeff: 0.137D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=9.18D-06 MaxDP=7.60D-04 DE=-2.02D-07 OVMax= 1.72D-03 + + Cycle 14 Pass 1 IDiag 1: + E= -668.943627145859 Delta-E= -0.000000030368 Rises=F Damp=F + DIIS: error= 7.72D-07 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -668.943627145859 IErMin=14 ErrMin= 7.72D-07 + ErrMax= 7.72D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.93D-10 BMatP= 8.98D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.362D-03 0.327D-02-0.152D-01-0.401D-02 0.499D-01 0.683D-01 + Coeff-Com: -0.133D+00-0.454D+00 0.302D+00 0.723D+00-0.444D+00-0.387D+00 + Coeff-Com: 0.245D+00 0.105D+01 + Coeff: -0.362D-03 0.327D-02-0.152D-01-0.401D-02 0.499D-01 0.683D-01 + Coeff: -0.133D+00-0.454D+00 0.302D+00 0.723D+00-0.444D+00-0.387D+00 + Coeff: 0.245D+00 0.105D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.29D-06 MaxDP=1.89D-04 DE=-3.04D-08 OVMax= 4.28D-04 + + Cycle 15 Pass 1 IDiag 1: + E= -668.943627148009 Delta-E= -0.000000002150 Rises=F Damp=F + DIIS: error= 5.22D-07 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -668.943627148009 IErMin=15 ErrMin= 5.22D-07 + ErrMax= 5.22D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.38D-11 BMatP= 1.93D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.144D-04-0.295D-03 0.243D-02-0.344D-03-0.131D-01-0.396D-02 + Coeff-Com: 0.695D-01 0.324D-01-0.201D+00-0.481D-01 0.248D+00-0.178D-02 + Coeff-Com: -0.283D+00-0.643D-01 0.126D+01 + Coeff: 0.144D-04-0.295D-03 0.243D-02-0.344D-03-0.131D-01-0.396D-02 + Coeff: 0.695D-01 0.324D-01-0.201D+00-0.481D-01 0.248D+00-0.178D-02 + Coeff: -0.283D+00-0.643D-01 0.126D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=5.51D-07 MaxDP=4.45D-05 DE=-2.15D-09 OVMax= 1.01D-04 + + Cycle 16 Pass 1 IDiag 1: + E= -668.943627148270 Delta-E= -0.000000000261 Rises=F Damp=F + DIIS: error= 2.71D-07 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -668.943627148270 IErMin=16 ErrMin= 2.71D-07 + ErrMax= 2.71D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.08D-11 BMatP= 5.38D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D-03-0.935D-03 0.455D-02 0.110D-02-0.161D-01-0.186D-01 + Coeff-Com: 0.475D-01 0.133D+00-0.114D+00-0.209D+00 0.158D+00 0.109D+00 + Coeff-Com: -0.109D+00-0.332D+00 0.211D+00 0.114D+01 + Coeff: 0.100D-03-0.935D-03 0.455D-02 0.110D-02-0.161D-01-0.186D-01 + Coeff: 0.475D-01 0.133D+00-0.114D+00-0.209D+00 0.158D+00 0.109D+00 + Coeff: -0.109D+00-0.332D+00 0.211D+00 0.114D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.03D-07 MaxDP=1.53D-05 DE=-2.61D-10 OVMax= 3.44D-05 + + Cycle 17 Pass 1 IDiag 1: + E= -668.943627148345 Delta-E= -0.000000000075 Rises=F Damp=F + DIIS: error= 1.28D-07 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=17 EnMin= -668.943627148345 IErMin=17 ErrMin= 1.28D-07 + ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.76D-12 BMatP= 2.08D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.354D-06 0.632D-04-0.726D-03 0.211D-03 0.449D-02 0.348D-03 + Coeff-Com: -0.277D-01-0.307D-02 0.805D-01 0.316D-02-0.975D-01 0.161D-01 + Coeff-Com: 0.113D+00-0.337D-01-0.552D+00 0.229D+00 0.127D+01 + Coeff: 0.354D-06 0.632D-04-0.726D-03 0.211D-03 0.449D-02 0.348D-03 + Coeff: -0.277D-01-0.307D-02 0.805D-01 0.316D-02-0.975D-01 0.161D-01 + Coeff: 0.113D+00-0.337D-01-0.552D+00 0.229D+00 0.127D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.05D-07 MaxDP=6.46D-06 DE=-7.50D-11 OVMax= 1.44D-05 + + Cycle 18 Pass 1 IDiag 1: + E= -668.943627148367 Delta-E= -0.000000000022 Rises=F Damp=F + DIIS: error= 4.20D-08 at cycle 18 NSaved= 18. + NSaved=18 IEnMin=18 EnMin= -668.943627148367 IErMin=18 ErrMin= 4.20D-08 + ErrMax= 4.20D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.19D-13 BMatP= 6.76D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.177D-04 0.176D-03-0.934D-03-0.174D-03 0.373D-02 0.327D-02 + Coeff-Com: -0.135D-01-0.240D-01 0.362D-01 0.365D-01-0.480D-01-0.133D-01 + Coeff-Com: 0.411D-01 0.473D-01-0.141D+00-0.147D+00 0.241D+00 0.979D+00 + Coeff: -0.177D-04 0.176D-03-0.934D-03-0.174D-03 0.373D-02 0.327D-02 + Coeff: -0.135D-01-0.240D-01 0.362D-01 0.365D-01-0.480D-01-0.133D-01 + Coeff: 0.411D-01 0.473D-01-0.141D+00-0.147D+00 0.241D+00 0.979D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.58D-08 MaxDP=1.45D-06 DE=-2.23D-11 OVMax= 3.25D-06 + + Cycle 19 Pass 1 IDiag 1: + E= -668.943627148373 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 1.84D-08 at cycle 19 NSaved= 19. + NSaved=19 IEnMin=19 EnMin= -668.943627148373 IErMin=19 ErrMin= 1.84D-08 + ErrMax= 1.84D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.60D-13 BMatP= 9.19D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.970D-06 0.107D-06 0.622D-04-0.585D-04-0.455D-03 0.766D-04 + Coeff-Com: 0.353D-02-0.941D-03-0.101D-01 0.161D-02 0.118D-01-0.286D-02 + Coeff-Com: -0.159D-01 0.112D-01 0.890D-01-0.652D-01-0.226D+00 0.147D+00 + Coeff-Com: 0.106D+01 + Coeff: -0.970D-06 0.107D-06 0.622D-04-0.585D-04-0.455D-03 0.766D-04 + Coeff: 0.353D-02-0.941D-03-0.101D-01 0.161D-02 0.118D-01-0.286D-02 + Coeff: -0.159D-01 0.112D-01 0.890D-01-0.652D-01-0.226D+00 0.147D+00 + Coeff: 0.106D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=7.69D-09 MaxDP=2.54D-07 DE=-5.23D-12 OVMax= 6.28D-07 + + SCF Done: E(UwB97XD) = -668.943627148 A.U. after 19 cycles + NFock= 19 Conv=0.77D-08 -V/T= 2.0059 + = 0.0000 = 0.0000 = 3.0000 =12.0260 S= 3.0037 + = 0.000000000000E+00 + KE= 6.650250726396D+02 PE=-2.333768773707D+03 EE= 6.193069406820D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 12.0260, after 12.0001 + Leave Link 502 at Sun Aug 11 02:03:16 2024, MaxMem= 4294967296 cpu: 1206.0 + (Enter /usr/local/g09/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Sun Aug 11 02:03:16 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2724 LenP2D= 7945. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + Leave Link 701 at Sun Aug 11 02:03:16 2024, MaxMem= 4294967296 cpu: 1.8 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Aug 11 02:03:16 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/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=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 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= 2527 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 Sun Aug 11 02:03:23 2024, MaxMem= 4294967296 cpu: 114.6 + (Enter /usr/local/g09/l716.exe) + Dipole = 6.04204193D-01-4.73659124D-02 1.10496810D-01 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 16 -0.000005415 0.000000043 -0.000000809 + 2 6 -0.000001783 0.000001814 0.000003041 + 3 6 -0.000005463 -0.000004656 -0.000016276 + 4 6 0.000013914 0.000011674 0.000014455 + 5 6 -0.000009569 -0.000007102 -0.000009575 + 6 6 -0.000011714 0.000004521 0.000002738 + 7 6 0.000005643 0.000002397 0.000004436 + 8 6 0.000010934 -0.000005111 -0.000002065 + 9 1 0.000005235 -0.000003662 0.000004714 + 10 1 0.000002090 -0.000002446 -0.000002114 + 11 1 -0.000000452 -0.000000873 -0.000000417 + 12 1 -0.000003678 0.000003482 -0.000000086 + 13 1 -0.000000705 0.000001867 0.000000503 + 14 1 0.000001379 -0.000003105 0.000000374 + 15 1 0.000000319 -0.000000606 0.000000735 + 16 1 -0.000000733 0.000001765 0.000000348 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000016276 RMS 0.000005832 + Leave Link 716 at Sun Aug 11 02:03:24 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000053036 RMS 0.000007624 + Search for a local minimum. + Step number 74 out of a maximum of 84 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .76237D-05 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 46 47 48 50 51 + 52 53 54 55 56 + 57 58 59 60 61 + 62 63 64 65 66 + 67 68 69 70 71 + 72 73 74 + DE= -3.27D-06 DEPred=-2.82D-06 R= 1.16D+00 + TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 5.3220D-01 3.8311D-01 + Trust test= 1.16D+00 RLast= 1.28D-01 DXMaxT set to 3.83D-01 + ITU= 1 0 1 -1 1 1 0 0 0 0 0 -1 -1 0 1 0 0 1 1 -1 + ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 + ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 -1 0 0 -1 0 0 + ITU= 0 1 0 0 1 0 0 0 0 0 0 1 0 0 + Eigenvalues --- -0.00011 0.00001 0.00012 0.00030 0.00236 + Eigenvalues --- 0.00547 0.00716 0.01073 0.01351 0.01699 + Eigenvalues --- 0.02065 0.02254 0.03117 0.03828 0.04515 + Eigenvalues --- 0.07963 0.08706 0.09299 0.10218 0.10446 + Eigenvalues --- 0.11106 0.11463 0.12349 0.13439 0.14541 + Eigenvalues --- 0.15283 0.17258 0.18994 0.22842 0.28199 + Eigenvalues --- 0.33199 0.33776 0.34462 0.35252 0.36471 + Eigenvalues --- 0.38218 0.38324 0.38427 0.38587 0.38874 + Eigenvalues --- 0.41635 0.49047 + Eigenvalue 1 is -1.11D-04 should be greater than 0.000000 Eigenvector: + D1 D3 D2 R2 D6 + 1 0.54744 0.54374 0.53974 0.16899 0.14036 + D4 D8 D7 D5 D9 + 1 0.12828 0.12730 0.08477 0.07269 0.07172 + Eigenvalue 2 is 1.36D-05 Eigenvector: + R2 A1 D6 D2 D3 + 1 0.88522 -0.23180 0.15671 -0.15661 -0.15002 + D1 D8 D4 D7 D9 + 1 -0.14250 0.14076 0.13455 0.07815 0.06220 + Use linear search instead of GDIIS. + RFO step: Lambda=-1.11763313D-04 EMin=-1.10806658D-04 + I= 1 Eig= -1.11D-04 Dot1= -5.91D-06 + I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F + Mixed 1 eigenvectors in step. Raw Step.Grad= 5.91D-06. + RFO eigenvector is Hessian eigenvector with negative curvature. + Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.29D-06. + Skip linear search -- no minimum in search direction. + Iteration 1 RMS(Cart)= 0.19245226 RMS(Int)= 0.02793378 + Iteration 2 RMS(Cart)= 0.10198920 RMS(Int)= 0.00394718 + Iteration 3 RMS(Cart)= 0.00448511 RMS(Int)= 0.00004273 + Iteration 4 RMS(Cart)= 0.00000783 RMS(Int)= 0.00004263 + Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004263 + ITry= 1 IFail=0 DXMaxC= 1.33D+00 DCOld= 1.00D+10 DXMaxT= 3.83D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 3.43774 0.00000 0.00000 0.00800 0.00800 3.44574 + R2 9.48656 -0.00001 0.00000 -0.10139 -0.10139 9.38517 + R3 2.81409 0.00001 0.00000 -0.00507 -0.00507 2.80902 + R4 2.10340 0.00000 0.00000 -0.00120 -0.00120 2.10220 + R5 2.08081 0.00000 0.00000 -0.00069 -0.00069 2.08013 + R6 2.79913 0.00001 0.00000 0.00034 0.00037 2.79949 + R7 2.80681 0.00000 0.00000 -0.00259 -0.00257 2.80425 + R8 2.78859 -0.00001 0.00000 -0.00020 -0.00019 2.78840 + R9 2.08093 0.00000 0.00000 0.00047 0.00047 2.08140 + R10 2.80927 -0.00001 0.00000 -0.00198 -0.00201 2.80727 + R11 2.07886 0.00000 0.00000 -0.00117 -0.00117 2.07769 + R12 2.65217 -0.00001 0.00000 -0.00173 -0.00175 2.65042 + R13 2.06674 0.00000 0.00000 0.00011 0.00011 2.06685 + R14 2.62591 0.00000 0.00000 0.00003 0.00002 2.62593 + R15 2.06747 0.00000 0.00000 -0.00043 -0.00043 2.06705 + R16 2.06699 0.00000 0.00000 0.00031 0.00031 2.06730 + A1 1.73085 -0.00005 0.00000 0.02347 0.02347 1.75433 + A2 1.99329 -0.00002 0.00000 -0.00398 -0.00398 1.98930 + A3 1.80194 0.00001 0.00000 -0.00350 -0.00351 1.79843 + A4 1.90088 0.00000 0.00000 -0.00074 -0.00073 1.90015 + A5 1.95350 0.00000 0.00000 -0.00004 -0.00006 1.95344 + A6 1.95217 0.00001 0.00000 0.00436 0.00436 1.95652 + A7 1.85120 0.00000 0.00000 0.00384 0.00383 1.85503 + A8 2.13141 0.00000 0.00000 0.00498 0.00477 2.13618 + A9 2.09794 0.00000 0.00000 0.00819 0.00800 2.10594 + A10 1.97441 0.00000 0.00000 -0.00060 -0.00073 1.97368 + A11 1.96568 0.00000 0.00000 -0.00411 -0.00410 1.96157 + A12 2.06570 0.00000 0.00000 -0.00147 -0.00154 2.06417 + A13 2.06653 0.00000 0.00000 -0.00369 -0.00375 2.06278 + A14 1.96810 0.00000 0.00000 -0.00112 -0.00112 1.96698 + A15 2.07729 0.00000 0.00000 0.00004 0.00003 2.07732 + A16 2.06945 0.00000 0.00000 0.00283 0.00284 2.07229 + A17 2.06868 0.00000 0.00000 0.00375 0.00371 2.07239 + A18 2.11100 0.00000 0.00000 -0.00100 -0.00099 2.11001 + A19 2.10132 0.00000 0.00000 -0.00233 -0.00232 2.09899 + A20 2.13553 0.00000 0.00000 -0.00201 -0.00202 2.13351 + A21 2.07201 0.00000 0.00000 0.00101 0.00102 2.07302 + A22 2.07260 0.00000 0.00000 0.00068 0.00068 2.07328 + A23 2.08233 0.00000 0.00000 -0.00201 -0.00198 2.08035 + A24 2.09042 0.00000 0.00000 0.00212 0.00209 2.09252 + A25 2.10987 0.00000 0.00000 -0.00031 -0.00034 2.10953 + D1 -0.42938 0.00000 0.00000 -0.32847 -0.32846 -0.75784 + D2 -2.55456 0.00000 0.00000 -0.32384 -0.32385 -2.87841 + D3 1.76677 -0.00001 0.00000 -0.32625 -0.32624 1.44053 + D4 2.39627 -0.00001 0.00000 -0.07697 -0.07702 2.31925 + D5 -1.19175 -0.00001 0.00000 -0.04362 -0.04357 -1.23531 + D6 -1.84741 -0.00001 0.00000 -0.08421 -0.08427 -1.93167 + D7 0.84776 -0.00001 0.00000 -0.05086 -0.05081 0.79695 + D8 0.22728 0.00000 0.00000 -0.07638 -0.07643 0.15085 + D9 2.92245 0.00000 0.00000 -0.04303 -0.04297 2.87947 + D10 1.86965 0.00000 0.00000 0.02012 0.02006 1.88971 + D11 -1.89768 0.00000 0.00000 0.00497 0.00494 -1.89274 + D12 -0.85416 0.00000 0.00000 -0.01305 -0.01304 -0.86719 + D13 1.66170 0.00000 0.00000 -0.02819 -0.02815 1.63354 + D14 -2.27506 0.00000 0.00000 -0.01778 -0.01777 -2.29284 + D15 0.90227 0.00000 0.00000 -0.01128 -0.01127 0.89099 + D16 0.45762 0.00000 0.00000 0.01388 0.01387 0.47150 + D17 -2.64823 0.00000 0.00000 0.02038 0.02037 -2.62786 + D18 0.88741 0.00000 0.00000 0.00108 0.00111 0.88852 + D19 -1.65517 0.00000 0.00000 -0.00266 -0.00264 -1.65781 + D20 -1.62812 0.00000 0.00000 0.01536 0.01535 -1.61277 + D21 2.11249 0.00000 0.00000 0.01162 0.01160 2.12409 + D22 -0.52529 0.00000 0.00000 0.00777 0.00777 -0.51752 + D23 2.54550 0.00000 0.00000 0.01451 0.01451 2.56001 + D24 2.02022 0.00000 0.00000 0.01046 0.01046 2.03069 + D25 -1.19218 0.00000 0.00000 0.01720 0.01720 -1.17498 + D26 0.12810 0.00000 0.00000 -0.00820 -0.00820 0.11989 + D27 -3.09850 0.00000 0.00000 -0.01254 -0.01255 -3.11105 + D28 -2.94309 0.00000 0.00000 -0.01495 -0.01495 -2.95804 + D29 0.11350 0.00000 0.00000 -0.01930 -0.01930 0.09420 + D30 -0.09395 0.00000 0.00000 -0.00268 -0.00269 -0.09664 + D31 3.01150 0.00000 0.00000 -0.00921 -0.00921 3.00229 + D32 3.13268 0.00000 0.00000 0.00164 0.00164 3.13431 + D33 -0.04506 0.00000 0.00000 -0.00488 -0.00488 -0.04994 + Item Value Threshold Converged? + Maximum Force 0.000053 0.000450 YES + RMS Force 0.000008 0.000300 YES + Maximum Displacement 1.325732 0.001800 NO + RMS Displacement 0.290570 0.001200 NO + Predicted change in Energy=-2.585615D-05 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Aug 11 02:03:24 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 -2.873120 -1.463100 -1.041076 + 2 6 0 -1.457692 -1.400103 0.106711 + 3 6 0 -0.563701 -0.230682 -0.100236 + 4 6 0 -0.092501 0.616206 1.020199 + 5 6 0 1.339644 0.415071 1.313071 + 6 6 0 2.193434 0.525949 0.102456 + 7 6 0 1.650082 0.170716 -1.140805 + 8 6 0 0.306425 -0.146147 -1.299328 + 9 1 0 -4.303521 3.292452 -0.978037 + 10 1 0 -0.934344 -2.362437 -0.087030 + 11 1 0 -1.834144 -1.455952 1.139584 + 12 1 0 -0.505102 1.633039 1.114833 + 13 1 0 1.628355 -0.296293 2.100114 + 14 1 0 3.206537 0.933307 0.165135 + 15 1 0 2.286933 0.224474 -2.028499 + 16 1 0 -0.121777 -0.293531 -2.295165 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 S 0.000000 + 2 C 1.823408 0.000000 + 3 C 2.781627 1.486470 0.000000 + 4 C 4.037847 2.600713 1.481426 0.000000 + 5 C 5.178505 3.546160 2.457063 1.475558 0.000000 + 6 C 5.561829 4.128004 2.866246 2.464933 1.485543 + 7 C 4.810265 3.698922 2.478858 2.811582 2.485476 + 8 C 3.451169 2.580981 1.483943 2.473970 2.864810 + 9 H 4.966417 5.594237 5.212414 5.374749 6.736009 + 10 H 2.340483 1.112437 2.163777 3.287396 3.853032 + 11 H 2.415533 1.100755 2.156958 2.709504 3.688327 + 12 H 4.454383 3.335220 2.225598 1.101428 2.219422 + 13 H 5.611754 3.836110 3.106599 2.227155 1.099468 + 14 H 6.645294 5.215673 3.954742 3.422768 2.252024 + 15 H 5.518066 4.606581 3.471524 3.887123 3.478473 + 16 H 3.241993 2.962799 2.239857 3.438040 3.956923 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.402541 0.000000 + 8 C 2.444895 1.389584 0.000000 + 9 H 7.143628 6.724367 5.760103 0.000000 + 10 H 4.261651 3.769159 2.814448 6.642516 0.000000 + 11 H 4.607054 4.470576 3.499417 5.755822 1.770858 + 12 H 3.087498 3.445447 3.106807 4.643463 4.194348 + 13 H 2.232942 3.274466 3.650513 7.585596 3.952211 + 14 H 1.093731 2.170155 3.423524 7.954456 5.298340 + 15 H 2.154206 1.093833 2.142770 7.345069 4.564870 + 16 H 3.432250 2.165076 1.093970 5.664016 3.133129 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 3.362861 0.000000 + 13 H 3.775755 3.040516 0.000000 + 14 H 5.662735 3.894587 2.783293 0.000000 + 15 H 5.462953 4.433966 4.213119 2.481963 0.000000 + 16 H 4.010102 3.935314 4.730903 4.316929 2.478170 + 16 + 16 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C7H8S(7) + Framework group C1[X(C7H8S)] + Deg. of freedom 42 + Full point group C1 NOp 1 + Rotational constants (GHZ): 3.6937126 0.9167751 0.8336723 + Leave Link 202 at Sun Aug 11 02:03:24 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2SVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 156 basis functions, 268 primitive gaussians, 164 cartesian basis functions + 36 alpha electrons 30 beta electrons + nuclear repulsion energy 380.1178271372 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 300590 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 16 NActive= 16 NUniq= 16 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 off. + R6Disp: Grimme-D2 Dispersion energy= -0.0071667808 Hartrees. + Nuclear repulsion after empirical dispersion term = 380.1106603564 Hartrees. + Leave Link 301 at Sun Aug 11 02:03:24 2024, MaxMem= 4294967296 cpu: 0.8 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2715 LenP2D= 7924. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 156 RedAO= T EigKep= 1.08D-03 NBF= 156 + NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 300590 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 164 164 164 164 164 MxSgAt= 16 MxSgA2= 16. + Leave Link 302 at Sun Aug 11 02:03:24 2024, MaxMem= 4294967296 cpu: 3.2 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Aug 11 02:03:24 2024, MaxMem= 4294967296 cpu: 0.4 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.067569 0.030723 -0.096816 + Rot= 0.999598 0.014324 0.018878 0.015546 Ang= 3.25 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 3.0000 =12.0263 S= 3.0037 + Leave Link 401 at Sun Aug 11 02:03:24 2024, MaxMem= 4294967296 cpu: 1.6 + (Enter /usr/local/g09/l502.exe) + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 10. + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=302289774. + IVT= 90270 IEndB= 90270 NGot= 4294967296 MDV= 3994923503 + LenX= 3994923503 LenY= 3994896166 + 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. + Level shift goal 0.100 maximum shift 0.100. + No special actions if energy rises. + Dynamic level shift is on during FON iterations. + 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -668.930404729307 + DIIS: error= 4.37D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -668.930404729307 IErMin= 1 ErrMin= 4.37D-03 + ErrMax= 4.37D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.50D-02 BMatP= 2.50D-02 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.703 Goal= 0.100 Shift= 0.000 + T= 340. Gap= 0.319 NK=4 IS= 37 IE= 45 IFin= 36 + NO(<0.9)= 0 NV(>0.1)= 0 36.00e < EF 0.00e >EF Err=0.0D+00 + Gap= 0.738 Goal= 0.100 Shift= 0.000 + T= 340. Gap= 0.237 NK=4 IS= 31 IE= 35 IFin= 30 + NO(<0.9)= 0 NV(>0.1)= 0 30.00e < EF 0.00e >EF Err=0.0D+00 + GapD= 0.703 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=7.56D-04 MaxDP=1.82D-02 OVMax= 2.77D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -668.942352672385 Delta-E= -0.011947943077 Rises=F Damp=F + DIIS: error= 1.25D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -668.942352672385 IErMin= 2 ErrMin= 1.25D-03 + ErrMax= 1.25D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.33D-03 BMatP= 2.50D-02 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.222D+00 0.122D+01 + Coeff: -0.222D+00 0.122D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + T= 177. Gap= 0.319 NK=4 IS= 37 IE= 45 IFin= 36 + NO(<0.9)= 0 NV(>0.1)= 0 36.00e < EF 0.00e >EF Err=0.0D+00 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + T= 177. Gap= 0.237 NK=4 IS= 31 IE= 35 IFin= 30 + NO(<0.9)= 0 NV(>0.1)= 0 30.00e < EF 0.00e >EF Err=0.0D+00 + GapD= 0.237 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. + RMSDP=2.89D-04 MaxDP=4.97D-03 DE=-1.19D-02 OVMax= 1.38D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -668.943477029614 Delta-E= -0.001124357230 Rises=F Damp=F + DIIS: error= 4.22D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -668.943477029614 IErMin= 3 ErrMin= 4.22D-04 + ErrMax= 4.22D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.44D-05 BMatP= 1.33D-03 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.154D-01-0.196D+00 0.118D+01 + Coeff: 0.154D-01-0.196D+00 0.118D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.05D-04 MaxDP=2.65D-03 DE=-1.12D-03 OVMax= 4.77D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -668.943560026718 Delta-E= -0.000082997104 Rises=F Damp=F + DIIS: error= 2.20D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -668.943560026718 IErMin= 4 ErrMin= 2.20D-04 + ErrMax= 2.20D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.75D-05 BMatP= 8.44D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.323D-01-0.228D+00 0.511D+00 0.685D+00 + Coeff: 0.323D-01-0.228D+00 0.511D+00 0.685D+00 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=4.02D-05 MaxDP=8.72D-04 DE=-8.30D-05 OVMax= 2.04D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -668.943578186438 Delta-E= -0.000018159720 Rises=F Damp=F + DIIS: error= 8.20D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -668.943578186438 IErMin= 5 ErrMin= 8.20D-05 + ErrMax= 8.20D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.09D-06 BMatP= 3.75D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.202D-02 0.390D-02-0.158D+00 0.107D+00 0.104D+01 + Coeff: 0.202D-02 0.390D-02-0.158D+00 0.107D+00 0.104D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.32D-05 MaxDP=6.04D-04 DE=-1.82D-05 OVMax= 1.35D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -668.943582374045 Delta-E= -0.000004187607 Rises=F Damp=F + DIIS: error= 4.83D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -668.943582374045 IErMin= 6 ErrMin= 4.83D-05 + ErrMax= 4.83D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.38D-07 BMatP= 4.09D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.401D-02 0.353D-01-0.137D+00-0.609D-01 0.386D+00 0.781D+00 + Coeff: -0.401D-02 0.353D-01-0.137D+00-0.609D-01 0.386D+00 0.781D+00 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=8.89D-06 MaxDP=4.47D-04 DE=-4.19D-06 OVMax= 1.04D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -668.943583418925 Delta-E= -0.000001044880 Rises=F Damp=F + DIIS: error= 5.33D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -668.943583418925 IErMin= 6 ErrMin= 4.83D-05 + ErrMax= 5.33D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.16D-07 BMatP= 9.38D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.380D-03 0.679D-03 0.138D-01-0.149D-01-0.124D+00 0.583D-01 + Coeff-Com: 0.107D+01 + Coeff: -0.380D-03 0.679D-03 0.138D-01-0.149D-01-0.124D+00 0.583D-01 + Coeff: 0.107D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=7.28D-06 MaxDP=5.47D-04 DE=-1.04D-06 OVMax= 1.24D-03 + + Cycle 8 Pass 1 IDiag 1: + E= -668.943584138940 Delta-E= -0.000000720014 Rises=F Damp=F + DIIS: error= 5.23D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -668.943584138940 IErMin= 6 ErrMin= 4.83D-05 + ErrMax= 5.23D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.52D-07 BMatP= 2.16D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.740D-03-0.650D-02 0.256D-01 0.122D-01-0.765D-01-0.134D+00 + Coeff-Com: -0.418D-02 0.118D+01 + Coeff: 0.740D-03-0.650D-02 0.256D-01 0.122D-01-0.765D-01-0.134D+00 + Coeff: -0.418D-02 0.118D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=7.67D-06 MaxDP=6.25D-04 DE=-7.20D-07 OVMax= 1.41D-03 + + Cycle 9 Pass 1 IDiag 1: + E= -668.943584859443 Delta-E= -0.000000720503 Rises=F Damp=F + DIIS: error= 5.12D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -668.943584859443 IErMin= 6 ErrMin= 4.83D-05 + ErrMax= 5.12D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.34D-07 BMatP= 1.52D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.693D-04 0.703D-03-0.109D-01 0.627D-02 0.687D-01 0.886D-03 + Coeff-Com: -0.507D+00-0.204D+00 0.165D+01 + Coeff: 0.693D-04 0.703D-03-0.109D-01 0.627D-02 0.687D-01 0.886D-03 + Coeff: -0.507D+00-0.204D+00 0.165D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.21D-05 MaxDP=9.98D-04 DE=-7.21D-07 OVMax= 2.26D-03 + + Cycle 10 Pass 1 IDiag 1: + E= -668.943585928722 Delta-E= -0.000001069280 Rises=F Damp=F + DIIS: error= 4.85D-05 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -668.943585928722 IErMin= 6 ErrMin= 4.83D-05 + ErrMax= 4.85D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.17D-07 BMatP= 1.34D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.100D-02 0.893D-02-0.366D-01-0.158D-01 0.109D+00 0.188D+00 + Coeff-Com: -0.519D-03-0.164D+01 0.828D-01 0.231D+01 + Coeff: -0.100D-02 0.893D-02-0.366D-01-0.158D-01 0.109D+00 0.188D+00 + Coeff: -0.519D-03-0.164D+01 0.828D-01 0.231D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.74D-05 MaxDP=2.26D-03 DE=-1.07D-06 OVMax= 5.13D-03 + + Cycle 11 Pass 1 IDiag 1: + E= -668.943588088600 Delta-E= -0.000002159878 Rises=F Damp=F + DIIS: error= 4.23D-05 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -668.943588088600 IErMin=11 ErrMin= 4.23D-05 + ErrMax= 4.23D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.97D-08 BMatP= 1.17D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.257D-04-0.157D-02 0.148D-01-0.531D-02-0.788D-01-0.295D-01 + Coeff-Com: 0.543D+00 0.398D+00-0.171D+01-0.313D+00 0.218D+01 + Coeff: 0.257D-04-0.157D-02 0.148D-01-0.531D-02-0.788D-01-0.295D-01 + Coeff: 0.543D+00 0.398D+00-0.171D+01-0.313D+00 0.218D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=3.77D-05 MaxDP=3.13D-03 DE=-2.16D-06 OVMax= 7.09D-03 + + Cycle 12 Pass 1 IDiag 1: + E= -668.943590536933 Delta-E= -0.000002448333 Rises=F Damp=F + DIIS: error= 3.32D-05 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -668.943590536933 IErMin=12 ErrMin= 3.32D-05 + ErrMax= 3.32D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.23D-08 BMatP= 8.97D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.101D-02-0.918D-02 0.394D-01 0.143D-01-0.120D+00-0.206D+00 + Coeff-Com: 0.935D-01 0.172D+01-0.358D+00-0.243D+01 0.415D+00 0.185D+01 + Coeff: 0.101D-02-0.918D-02 0.394D-01 0.143D-01-0.120D+00-0.206D+00 + Coeff: 0.935D-01 0.172D+01-0.358D+00-0.243D+01 0.415D+00 0.185D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=4.60D-05 MaxDP=3.81D-03 DE=-2.45D-06 OVMax= 8.67D-03 + + Cycle 13 Pass 1 IDiag 1: + E= -668.943592727408 Delta-E= -0.000002190475 Rises=F Damp=F + DIIS: error= 2.18D-05 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -668.943592727408 IErMin=13 ErrMin= 2.18D-05 + ErrMax= 2.18D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.44D-08 BMatP= 6.23D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.937D-04 0.228D-02-0.189D-01 0.487D-02 0.950D-01 0.409D-01 + Coeff-Com: -0.585D+00-0.499D+00 0.188D+01 0.382D+00-0.233D+01-0.487D-01 + Coeff-Com: 0.207D+01 + Coeff: -0.937D-04 0.228D-02-0.189D-01 0.487D-02 0.950D-01 0.409D-01 + Coeff: -0.585D+00-0.499D+00 0.188D+01 0.382D+00-0.233D+01-0.487D-01 + Coeff: 0.207D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=5.16D-05 MaxDP=4.26D-03 DE=-2.19D-06 OVMax= 9.71D-03 + + Cycle 14 Pass 1 IDiag 1: + E= -668.943594140059 Delta-E= -0.000001412651 Rises=F Damp=F + DIIS: error= 9.17D-06 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -668.943594140059 IErMin=14 ErrMin= 9.17D-06 + ErrMax= 9.17D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.40D-09 BMatP= 3.44D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.523D-03 0.496D-02-0.230D-01-0.592D-02 0.744D-01 0.112D+00 + Coeff-Com: -0.138D+00-0.935D+00 0.439D+00 0.126D+01-0.502D+00-0.932D+00 + Coeff-Com: 0.273D+00 0.137D+01 + Coeff: -0.523D-03 0.496D-02-0.230D-01-0.592D-02 0.744D-01 0.112D+00 + Coeff: -0.138D+00-0.935D+00 0.439D+00 0.126D+01-0.502D+00-0.932D+00 + Coeff: 0.273D+00 0.137D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.80D-05 MaxDP=2.30D-03 DE=-1.41D-06 OVMax= 5.25D-03 + + Cycle 15 Pass 1 IDiag 1: + E= -668.943594427928 Delta-E= -0.000000287868 Rises=F Damp=F + DIIS: error= 2.17D-06 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -668.943594427928 IErMin=15 ErrMin= 2.17D-06 + ErrMax= 2.17D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.55D-09 BMatP= 9.40D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.730D-05-0.253D-03 0.311D-02-0.983D-03-0.184D-01-0.410D-02 + Coeff-Com: 0.123D+00 0.896D-01-0.417D+00-0.510D-01 0.531D+00-0.343D-01 + Coeff-Com: -0.484D+00 0.880D-01 0.118D+01 + Coeff: -0.730D-05-0.253D-03 0.311D-02-0.983D-03-0.184D-01-0.410D-02 + Coeff: 0.123D+00 0.896D-01-0.417D+00-0.510D-01 0.531D+00-0.343D-01 + Coeff: -0.484D+00 0.880D-01 0.118D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=7.29D-06 MaxDP=5.94D-04 DE=-2.88D-07 OVMax= 1.36D-03 + + Cycle 16 Pass 1 IDiag 1: + E= -668.943594446828 Delta-E= -0.000000018900 Rises=F Damp=F + DIIS: error= 8.48D-07 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -668.943594446828 IErMin=16 ErrMin= 8.48D-07 + ErrMax= 8.48D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.73D-10 BMatP= 1.55D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.930D-04-0.986D-03 0.524D-02 0.799D-03-0.198D-01-0.220D-01 + Coeff-Com: 0.646D-01 0.201D+00-0.223D+00-0.244D+00 0.269D+00 0.160D+00 + Coeff-Com: -0.212D+00-0.221D+00 0.430D+00 0.812D+00 + Coeff: 0.930D-04-0.986D-03 0.524D-02 0.799D-03-0.198D-01-0.220D-01 + Coeff: 0.646D-01 0.201D+00-0.223D+00-0.244D+00 0.269D+00 0.160D+00 + Coeff: -0.212D+00-0.221D+00 0.430D+00 0.812D+00 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.40D-06 MaxDP=1.13D-04 DE=-1.89D-08 OVMax= 2.60D-04 + + Cycle 17 Pass 1 IDiag 1: + E= -668.943594447746 Delta-E= -0.000000000918 Rises=F Damp=F + DIIS: error= 4.47D-07 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=17 EnMin= -668.943594447746 IErMin=17 ErrMin= 4.47D-07 + ErrMax= 4.47D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.87D-11 BMatP= 3.73D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.102D-04-0.542D-04-0.192D-04 0.233D-03 0.123D-02-0.157D-02 + Coeff-Com: -0.138D-01 0.642D-02 0.448D-01-0.124D-01-0.669D-01 0.243D-01 + Coeff-Com: 0.608D-01-0.398D-01-0.145D+00 0.475D-01 0.109D+01 + Coeff: 0.102D-04-0.542D-04-0.192D-04 0.233D-03 0.123D-02-0.157D-02 + Coeff: -0.138D-01 0.642D-02 0.448D-01-0.124D-01-0.669D-01 0.243D-01 + Coeff: 0.608D-01-0.398D-01-0.145D+00 0.475D-01 0.109D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.89D-07 MaxDP=2.29D-05 DE=-9.18D-10 OVMax= 5.22D-05 + + Cycle 18 Pass 1 IDiag 1: + E= -668.943594447838 Delta-E= -0.000000000092 Rises=F Damp=F + DIIS: error= 2.07D-07 at cycle 18 NSaved= 18. + NSaved=18 IEnMin=18 EnMin= -668.943594447838 IErMin=18 ErrMin= 2.07D-07 + ErrMax= 2.07D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.23D-11 BMatP= 4.87D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.142D-04 0.159D-03-0.892D-03-0.105D-03 0.360D-02 0.339D-02 + Coeff-Com: -0.135D-01-0.326D-01 0.450D-01 0.407D-01-0.580D-01-0.216D-01 + Coeff-Com: 0.449D-01 0.288D-01-0.966D-01-0.155D+00 0.187D+00 0.102D+01 + Coeff: -0.142D-04 0.159D-03-0.892D-03-0.105D-03 0.360D-02 0.339D-02 + Coeff: -0.135D-01-0.326D-01 0.450D-01 0.407D-01-0.580D-01-0.216D-01 + Coeff: 0.449D-01 0.288D-01-0.966D-01-0.155D+00 0.187D+00 0.102D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=6.53D-08 MaxDP=3.89D-06 DE=-9.23D-11 OVMax= 8.90D-06 + + Cycle 19 Pass 1 IDiag 1: + E= -668.943594447856 Delta-E= -0.000000000018 Rises=F Damp=F + DIIS: error= 9.36D-08 at cycle 19 NSaved= 19. + NSaved=19 IEnMin=19 EnMin= -668.943594447856 IErMin=19 ErrMin= 9.36D-08 + ErrMax= 9.36D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.37D-12 BMatP= 1.23D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.373D-05 0.313D-04-0.116D-03-0.682D-04 0.266D-03 0.748D-03 + Coeff-Com: 0.913D-03-0.578D-02-0.265D-02 0.868D-02 0.430D-02-0.731D-02 + Coeff-Com: -0.556D-02 0.111D-01 0.148D-01-0.383D-01-0.188D+00 0.166D+00 + Coeff-Com: 0.104D+01 + Coeff: -0.373D-05 0.313D-04-0.116D-03-0.682D-04 0.266D-03 0.748D-03 + Coeff: 0.913D-03-0.578D-02-0.265D-02 0.868D-02 0.430D-02-0.731D-02 + Coeff: -0.556D-02 0.111D-01 0.148D-01-0.383D-01-0.188D+00 0.166D+00 + Coeff: 0.104D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.05D-08 MaxDP=9.61D-07 DE=-1.77D-11 OVMax= 2.37D-06 + + Cycle 20 Pass 1 IDiag 1: + E= -668.943594447854 Delta-E= 0.000000000002 Rises=F Damp=F + DIIS: error= 3.33D-08 at cycle 20 NSaved= 20. + NSaved=20 IEnMin=19 EnMin= -668.943594447856 IErMin=20 ErrMin= 3.33D-08 + ErrMax= 3.33D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.23D-13 BMatP= 2.37D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.151D-05-0.186D-04 0.116D-03 0.920D-06-0.487D-03-0.393D-03 + Coeff-Com: 0.211D-02 0.401D-02-0.712D-02-0.474D-02 0.903D-02 0.231D-02 + Coeff-Com: -0.740D-02-0.289D-02 0.178D-01 0.211D-01-0.519D-01-0.179D+00 + Coeff-Com: 0.107D+00 0.109D+01 + Coeff: 0.151D-05-0.186D-04 0.116D-03 0.920D-06-0.487D-03-0.393D-03 + Coeff: 0.211D-02 0.401D-02-0.712D-02-0.474D-02 0.903D-02 0.231D-02 + Coeff: -0.740D-02-0.289D-02 0.178D-01 0.211D-01-0.519D-01-0.179D+00 + Coeff: 0.107D+00 0.109D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=9.47D-09 MaxDP=3.61D-07 DE= 2.05D-12 OVMax= 9.06D-07 + + SCF Done: E(UwB97XD) = -668.943594448 A.U. after 20 cycles + NFock= 20 Conv=0.95D-08 -V/T= 2.0059 + = 0.0000 = 0.0000 = 3.0000 =12.0260 S= 3.0037 + = 0.000000000000E+00 + KE= 6.650329072436D+02 PE=-2.333011137882D+03 EE= 6.189239758339D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 12.0260, after 12.0001 + Leave Link 502 at Sun Aug 11 02:04:43 2024, MaxMem= 4294967296 cpu: 1260.3 + (Enter /usr/local/g09/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Sun Aug 11 02:04:43 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2715 LenP2D= 7924. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + Leave Link 701 at Sun Aug 11 02:04:43 2024, MaxMem= 4294967296 cpu: 1.8 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Aug 11 02:04:43 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/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=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 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= 2527 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 Sun Aug 11 02:04:50 2024, MaxMem= 4294967296 cpu: 114.4 + (Enter /usr/local/g09/l716.exe) + Dipole = 6.03645168D-01-7.76504028D-02 1.48053293D-01 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 16 0.000237083 -0.000066449 0.000250136 + 2 6 -0.000297029 -0.000402455 -0.000813935 + 3 6 -0.000318412 0.000654733 0.000793942 + 4 6 0.000285416 0.000096253 -0.000102181 + 5 6 -0.000467555 0.000272738 0.000421530 + 6 6 0.001085695 -0.000224867 -0.000452168 + 7 6 0.000019085 0.000210671 0.000145021 + 8 6 -0.000390319 -0.000398915 -0.000825801 + 9 1 0.000013701 -0.000008264 0.000004559 + 10 1 -0.000071551 -0.000022893 0.000046743 + 11 1 -0.000070240 0.000107843 0.000084708 + 12 1 -0.000226682 -0.000114495 0.000170181 + 13 1 0.000184243 -0.000195725 0.000178114 + 14 1 -0.000113037 0.000275952 0.000069672 + 15 1 0.000176146 -0.000172675 -0.000005203 + 16 1 -0.000046544 -0.000011453 0.000034681 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001085695 RMS 0.000343042 + Leave Link 716 at Sun Aug 11 02:04:50 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000742342 RMS 0.000200600 + Search for a local minimum. + Step number 75 out of a maximum of 84 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .20060D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 46 47 48 50 51 + 52 53 54 55 56 + 57 58 59 60 61 + 62 63 64 65 66 + 67 68 69 70 71 + 72 73 75 74 + ITU= 0 1 0 1 -1 1 1 0 0 0 0 0 -1 -1 0 1 0 0 1 1 + ITU= -1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 -1 1 1 1 + ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 -1 0 0 -1 0 + ITU= 0 0 1 0 0 1 0 0 0 0 0 0 1 0 0 + Use linear search instead of GDIIS. + Energy rises -- skip Quadratic/GDIIS search. + Quartic linear search produced a step of -0.93823. + Iteration 1 RMS(Cart)= 0.16863973 RMS(Int)= 0.02676524 + Iteration 2 RMS(Cart)= 0.10628216 RMS(Int)= 0.00401009 + Iteration 3 RMS(Cart)= 0.00432378 RMS(Int)= 0.00000323 + Iteration 4 RMS(Cart)= 0.00000685 RMS(Int)= 0.00000247 + Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000247 + ITry= 1 IFail=0 DXMaxC= 1.24D+00 DCOld= 1.00D+10 DXMaxT= 3.83D-01 DXLimC= 3.00D+00 Rises=T + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 3.44574 -0.00035 -0.00751 0.00000 -0.00751 3.43823 + R2 9.38517 -0.00001 0.09513 0.00000 0.09513 9.48030 + R3 2.80902 0.00036 0.00476 0.00000 0.00476 2.81378 + R4 2.10220 -0.00002 0.00113 0.00000 0.00113 2.10333 + R5 2.08013 0.00010 0.00065 0.00000 0.00065 2.08077 + R6 2.79949 0.00020 -0.00034 0.00000 -0.00034 2.79915 + R7 2.80425 0.00050 0.00241 0.00000 0.00241 2.80665 + R8 2.78840 0.00027 0.00018 0.00000 0.00018 2.78858 + R9 2.08140 -0.00001 -0.00044 0.00000 -0.00044 2.08096 + R10 2.80727 0.00074 0.00188 0.00000 0.00188 2.80915 + R11 2.07769 0.00030 0.00110 0.00000 0.00110 2.07879 + R12 2.65042 0.00033 0.00164 0.00000 0.00165 2.65206 + R13 2.06685 0.00000 -0.00010 0.00000 -0.00010 2.06675 + R14 2.62593 0.00067 -0.00002 0.00000 -0.00002 2.62591 + R15 2.06705 0.00010 0.00040 0.00000 0.00040 2.06744 + R16 2.06730 -0.00001 -0.00029 0.00000 -0.00029 2.06701 + A1 1.75433 -0.00010 -0.02202 0.00000 -0.02202 1.73230 + A2 1.98930 0.00016 0.00373 0.00000 0.00373 1.99304 + A3 1.79843 -0.00009 0.00329 0.00000 0.00329 1.80173 + A4 1.90015 -0.00005 0.00069 0.00000 0.00069 1.90083 + A5 1.95344 0.00009 0.00006 0.00000 0.00006 1.95350 + A6 1.95652 -0.00015 -0.00409 0.00000 -0.00409 1.95244 + A7 1.85503 0.00003 -0.00359 0.00000 -0.00359 1.85143 + A8 2.13618 0.00038 -0.00448 0.00000 -0.00446 2.13171 + A9 2.10594 -0.00052 -0.00751 0.00000 -0.00750 2.09844 + A10 1.97368 0.00011 0.00069 0.00000 0.00070 1.97437 + A11 1.96157 0.00012 0.00385 0.00000 0.00385 1.96542 + A12 2.06417 -0.00012 0.00144 0.00000 0.00145 2.06561 + A13 2.06278 0.00007 0.00352 0.00000 0.00352 2.06630 + A14 1.96698 0.00011 0.00105 0.00000 0.00105 1.96803 + A15 2.07732 0.00007 -0.00003 0.00000 -0.00003 2.07729 + A16 2.07229 -0.00020 -0.00266 0.00000 -0.00266 2.06962 + A17 2.07239 -0.00022 -0.00348 0.00000 -0.00348 2.06891 + A18 2.11001 0.00000 0.00093 0.00000 0.00093 2.11094 + A19 2.09899 0.00022 0.00218 0.00000 0.00218 2.10117 + A20 2.13351 0.00020 0.00190 0.00000 0.00190 2.13540 + A21 2.07302 -0.00018 -0.00095 0.00000 -0.00095 2.07207 + A22 2.07328 -0.00001 -0.00064 0.00000 -0.00064 2.07264 + A23 2.08035 -0.00018 0.00186 0.00000 0.00185 2.08221 + A24 2.09252 0.00003 -0.00196 0.00000 -0.00196 2.09055 + A25 2.10953 0.00014 0.00032 0.00000 0.00032 2.10985 + D1 -0.75784 0.00010 0.30817 0.00000 0.30817 -0.44967 + D2 -2.87841 -0.00005 0.30385 0.00000 0.30385 -2.57457 + D3 1.44053 -0.00002 0.30609 0.00000 0.30609 1.74662 + D4 2.31925 0.00002 0.07226 0.00000 0.07227 2.39152 + D5 -1.23531 -0.00002 0.04088 0.00000 0.04087 -1.19444 + D6 -1.93167 0.00008 0.07906 0.00000 0.07906 -1.85261 + D7 0.79695 0.00004 0.04767 0.00000 0.04767 0.84462 + D8 0.15085 0.00008 0.07171 0.00000 0.07171 0.22256 + D9 2.87947 0.00004 0.04032 0.00000 0.04032 2.91979 + D10 1.88971 -0.00005 -0.01882 0.00000 -0.01882 1.87090 + D11 -1.89274 0.00008 -0.00464 0.00000 -0.00464 -1.89737 + D12 -0.86719 0.00013 0.01223 0.00000 0.01223 -0.85496 + D13 1.63354 0.00026 0.02641 0.00000 0.02641 1.65995 + D14 -2.29284 -0.00013 0.01668 0.00000 0.01668 -2.27616 + D15 0.89099 -0.00010 0.01058 0.00000 0.01058 0.90157 + D16 0.47150 -0.00009 -0.01302 0.00000 -0.01302 0.45848 + D17 -2.62786 -0.00006 -0.01912 0.00000 -0.01912 -2.64697 + D18 0.88852 -0.00010 -0.00104 0.00000 -0.00104 0.88748 + D19 -1.65781 0.00000 0.00247 0.00000 0.00247 -1.65533 + D20 -1.61277 -0.00016 -0.01440 0.00000 -0.01440 -1.62717 + D21 2.12409 -0.00006 -0.01089 0.00000 -0.01088 2.11320 + D22 -0.51752 0.00005 -0.00729 0.00000 -0.00729 -0.52481 + D23 2.56001 -0.00006 -0.01361 0.00000 -0.01361 2.54639 + D24 2.03069 0.00005 -0.00982 0.00000 -0.00982 2.02087 + D25 -1.17498 -0.00007 -0.01614 0.00000 -0.01614 -1.19112 + D26 0.11989 0.00007 0.00770 0.00000 0.00770 0.12759 + D27 -3.11105 0.00007 0.01177 0.00000 0.01178 -3.09927 + D28 -2.95804 0.00019 0.01403 0.00000 0.01403 -2.94402 + D29 0.09420 0.00019 0.01810 0.00000 0.01810 0.11230 + D30 -0.09664 -0.00005 0.00253 0.00000 0.00253 -0.09411 + D31 3.00229 -0.00008 0.00864 0.00000 0.00864 3.01093 + D32 3.13431 -0.00004 -0.00154 0.00000 -0.00154 3.13278 + D33 -0.04994 -0.00008 0.00458 0.00000 0.00458 -0.04536 + Item Value Threshold Converged? + Maximum Force 0.000742 0.000450 NO + RMS Force 0.000201 0.000300 YES + Maximum Displacement 1.242244 0.001800 NO + RMS Displacement 0.272412 0.001200 NO + Predicted change in Energy=-4.418571D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Aug 11 02:04:50 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 -2.889745 -1.573084 -0.909127 + 2 6 0 -1.432299 -1.488692 0.176722 + 3 6 0 -0.617565 -0.253632 0.009624 + 4 6 0 -0.075024 0.495015 1.166888 + 5 6 0 1.383441 0.328194 1.317217 + 6 6 0 2.125686 0.594802 0.057141 + 7 6 0 1.488457 0.330843 -1.165082 + 8 6 0 0.147846 -0.026436 -1.242731 + 9 1 0 -3.646153 3.334091 -1.626988 + 10 1 0 -0.859765 -2.404059 -0.093740 + 11 1 0 -1.755910 -1.628493 1.219864 + 12 1 0 -0.518090 1.473096 1.411189 + 13 1 0 1.764503 -0.446856 1.998535 + 14 1 0 3.120499 1.048819 0.075684 + 15 1 0 2.045883 0.487840 -2.093286 + 16 1 0 -0.356255 -0.108477 -2.209986 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 S 0.000000 + 2 C 1.819434 0.000000 + 3 C 2.783497 1.488988 0.000000 + 4 C 4.063192 2.599561 1.481244 0.000000 + 5 C 5.179922 3.539802 2.460152 1.475652 0.000000 + 6 C 5.548689 4.124864 2.871851 2.466702 1.486539 + 7 C 4.781120 3.693503 2.481306 2.812386 2.484522 + 8 C 3.424963 2.578739 1.485216 2.475449 2.864576 + 9 H 5.016757 5.604798 4.972183 5.349679 6.557483 + 10 H 2.340127 1.113034 2.166490 3.257243 3.806308 + 11 H 2.412728 1.101097 2.156560 2.708777 3.700490 + 12 H 4.504201 3.336446 2.226179 1.101196 2.221587 + 13 H 5.602224 3.824130 3.109237 2.227693 1.100047 + 14 H 6.630782 5.213170 3.959024 3.421811 2.253458 + 15 H 5.478144 4.599713 3.473610 3.889348 3.477908 + 16 H 3.202480 2.959601 2.239648 3.441885 3.957068 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.403412 0.000000 + 8 C 2.446928 1.389574 0.000000 + 9 H 6.607127 5.966329 5.082837 0.000000 + 10 H 4.234247 3.760533 2.826403 6.560578 0.000000 + 11 H 4.621878 4.478045 3.500750 6.025348 1.769219 + 12 H 3.097482 3.459501 3.120154 4.741161 4.172995 + 13 H 2.232602 3.269479 3.646387 7.530948 3.885234 + 14 H 1.093677 2.172223 3.425064 7.342285 5.271961 + 15 H 2.154564 1.094044 2.142537 6.381054 4.561146 + 16 H 3.434312 2.165130 1.093815 4.797353 3.162549 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 3.344945 0.000000 + 13 H 3.794194 3.039970 0.000000 + 14 H 5.679482 3.899091 2.788032 0.000000 + 15 H 5.468954 4.452643 4.206641 2.484739 0.000000 + 16 H 4.004167 3.954804 4.724803 4.318732 2.477797 + 16 + 16 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C7H8S(7) + Framework group C1[X(C7H8S)] + Deg. of freedom 42 + Full point group C1 NOp 1 + Rotational constants (GHZ): 3.6871031 0.9256745 0.8388234 + Leave Link 202 at Sun Aug 11 02:04:50 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2SVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 156 basis functions, 268 primitive gaussians, 164 cartesian basis functions + 36 alpha electrons 30 beta electrons + nuclear repulsion energy 380.4749365385 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 300590 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 16 NActive= 16 NUniq= 16 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 off. + R6Disp: Grimme-D2 Dispersion energy= -0.0071840861 Hartrees. + Nuclear repulsion after empirical dispersion term = 380.4677524523 Hartrees. + Leave Link 301 at Sun Aug 11 02:04:51 2024, MaxMem= 4294967296 cpu: 0.8 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2724 LenP2D= 7944. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 156 RedAO= T EigKep= 1.07D-03 NBF= 156 + NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 300590 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 164 164 164 164 164 MxSgAt= 16 MxSgA2= 16. + Leave Link 302 at Sun Aug 11 02:04:51 2024, MaxMem= 4294967296 cpu: 3.1 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Aug 11 02:04:51 2024, MaxMem= 4294967296 cpu: 0.4 + (Enter /usr/local/g09/l401.exe) + Lowest energy guess from the checkpoint file: "check.chk" + B after Tr= 0.004113 0.001188 -0.006123 + Rot= 0.999999 0.001066 0.001042 0.000797 Ang= 0.19 deg. + Guess basis will be translated and rotated to current coordinates. + B after Tr= -0.058988 -0.034034 0.092110 + Rot= 0.999645 -0.013208 -0.017826 -0.014721 Ang= -3.05 deg. + Guess basis will be translated and rotated to current coordinates. + CkInt1: FT= 6.18D-02 + Max alpha theta= 2.708 degrees. + Max beta theta= 3.141 degrees. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 3.0000 =12.0260 S= 3.0037 + Leave Link 401 at Sun Aug 11 02:04:51 2024, MaxMem= 4294967296 cpu: 2.3 + (Enter /usr/local/g09/l502.exe) + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 10. + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=302289774. + IVT= 90270 IEndB= 90270 NGot= 4294967296 MDV= 3994923503 + LenX= 3994923503 LenY= 3994896166 + 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. + Level shift goal 0.100 maximum shift 0.100. + No special actions if energy rises. + Dynamic level shift is on during FON iterations. + 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -668.943627200689 + DIIS: error= 1.94D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -668.943627200689 IErMin= 1 ErrMin= 1.94D-05 + ErrMax= 1.94D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.80D-07 BMatP= 3.80D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 81.314 Goal= 0.100 Shift= 0.000 + Gap= 81.984 Goal= 0.100 Shift= 0.000 + RMSDP=2.91D-06 MaxDP=6.06D-05 OVMax= 8.11D-05 + + Cycle 2 Pass 1 IDiag 1: + E= -668.943627336180 Delta-E= -0.000000135490 Rises=F Damp=F + DIIS: error= 2.91D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -668.943627336180 IErMin= 2 ErrMin= 2.91D-06 + ErrMax= 2.91D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.33D-08 BMatP= 3.80D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.127D+00 0.113D+01 + Coeff: -0.127D+00 0.113D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=9.09D-07 MaxDP=1.82D-05 DE=-1.35D-07 OVMax= 2.77D-05 + + Cycle 3 Pass 1 IDiag 1: + E= -668.943627344582 Delta-E= -0.000000008402 Rises=F Damp=F + DIIS: error= 1.86D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -668.943627344582 IErMin= 3 ErrMin= 1.86D-06 + ErrMax= 1.86D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.48D-09 BMatP= 1.33D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.529D-01 0.289D+00 0.764D+00 + Coeff: -0.529D-01 0.289D+00 0.764D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.99D-07 MaxDP=5.87D-06 DE=-8.40D-09 OVMax= 1.20D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -668.943627345640 Delta-E= -0.000000001058 Rises=F Damp=F + DIIS: error= 7.47D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -668.943627345640 IErMin= 4 ErrMin= 7.47D-07 + ErrMax= 7.47D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.32D-10 BMatP= 2.48D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.155D-01-0.169D+00 0.150D+00 0.100D+01 + Coeff: 0.155D-01-0.169D+00 0.150D+00 0.100D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.90D-07 MaxDP=4.52D-06 DE=-1.06D-09 OVMax= 9.44D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -668.943627345978 Delta-E= -0.000000000338 Rises=F Damp=F + DIIS: error= 4.18D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -668.943627345978 IErMin= 5 ErrMin= 4.18D-07 + ErrMax= 4.18D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.36D-11 BMatP= 4.32D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.668D-02-0.495D-01-0.346D-01 0.137D+00 0.940D+00 + Coeff: 0.668D-02-0.495D-01-0.346D-01 0.137D+00 0.940D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=7.05D-08 MaxDP=2.52D-06 DE=-3.38D-10 OVMax= 4.91D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -668.943627346047 Delta-E= -0.000000000069 Rises=F Damp=F + DIIS: error= 2.59D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -668.943627346047 IErMin= 6 ErrMin= 2.59D-07 + ErrMax= 2.59D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.23D-11 BMatP= 5.36D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.198D-02 0.305D-01-0.565D-01-0.251D+00 0.352D+00 0.926D+00 + Coeff: -0.198D-02 0.305D-01-0.565D-01-0.251D+00 0.352D+00 0.926D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=5.41D-08 MaxDP=2.33D-06 DE=-6.93D-11 OVMax= 5.09D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -668.943627346078 Delta-E= -0.000000000031 Rises=F Damp=F + DIIS: error= 1.92D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -668.943627346078 IErMin= 7 ErrMin= 1.92D-07 + ErrMax= 1.92D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.90D-12 BMatP= 2.23D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.141D-02 0.127D-01-0.494D-03-0.560D-01-0.135D+00 0.963D-01 + Coeff-Com: 0.108D+01 + Coeff: -0.141D-02 0.127D-01-0.494D-03-0.560D-01-0.135D+00 0.963D-01 + Coeff: 0.108D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=3.48D-08 MaxDP=2.18D-06 DE=-3.12D-11 OVMax= 4.95D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -668.943627346098 Delta-E= -0.000000000020 Rises=F Damp=F + DIIS: error= 1.89D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -668.943627346098 IErMin= 8 ErrMin= 1.89D-07 + ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.88D-12 BMatP= 4.90D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.619D-04-0.370D-02 0.142D-01 0.449D-01-0.131D+00-0.212D+00 + Coeff-Com: 0.383D+00 0.904D+00 + Coeff: 0.619D-04-0.370D-02 0.142D-01 0.449D-01-0.131D+00-0.212D+00 + Coeff: 0.383D+00 0.904D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.72D-08 MaxDP=1.97D-06 DE=-2.02D-11 OVMax= 4.44D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -668.943627346104 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 1.81D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -668.943627346104 IErMin= 9 ErrMin= 1.81D-07 + ErrMax= 1.81D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.87D-12 BMatP= 2.88D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.573D-03-0.546D-02 0.147D-02 0.262D-01 0.379D-01-0.649D-01 + Coeff-Com: -0.350D+00 0.369D-01 0.132D+01 + Coeff: 0.573D-03-0.546D-02 0.147D-02 0.262D-01 0.379D-01-0.649D-01 + Coeff: -0.350D+00 0.369D-01 0.132D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=3.48D-08 MaxDP=2.75D-06 DE=-5.91D-12 OVMax= 6.21D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -668.943627346112 Delta-E= -0.000000000008 Rises=F Damp=F + DIIS: error= 1.73D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -668.943627346112 IErMin=10 ErrMin= 1.73D-07 + ErrMax= 1.73D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.54D-12 BMatP= 1.87D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.171D-03 0.295D-02-0.633D-02-0.246D-01 0.405D-01 0.101D+00 + Coeff-Com: -0.387D-01-0.399D+00-0.410D+00 0.173D+01 + Coeff: -0.171D-03 0.295D-02-0.633D-02-0.246D-01 0.405D-01 0.101D+00 + Coeff: -0.387D-01-0.399D+00-0.410D+00 0.173D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=4.53D-08 MaxDP=3.70D-06 DE=-7.50D-12 OVMax= 8.36D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -668.943627346128 Delta-E= -0.000000000016 Rises=F Damp=F + DIIS: error= 1.62D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -668.943627346128 IErMin=11 ErrMin= 1.62D-07 + ErrMax= 1.62D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.35D-12 BMatP= 1.54D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.536D-03 0.526D-02-0.244D-02-0.261D-01-0.292D-01 0.714D-01 + Coeff-Com: 0.314D+00-0.751D-01-0.122D+01 0.210D+00 0.175D+01 + Coeff: -0.536D-03 0.526D-02-0.244D-02-0.261D-01-0.292D-01 0.714D-01 + Coeff: 0.314D+00-0.751D-01-0.122D+01 0.210D+00 0.175D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=6.77D-08 MaxDP=5.57D-06 DE=-1.59D-11 OVMax= 1.26D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -668.943627346150 Delta-E= -0.000000000022 Rises=F Damp=F + DIIS: error= 1.47D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -668.943627346150 IErMin=12 ErrMin= 1.47D-07 + ErrMax= 1.47D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.11D-12 BMatP= 1.35D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.399D-03-0.585D-02 0.962D-02 0.441D-01-0.530D-01-0.170D+00 + Coeff-Com: -0.495D-01 0.612D+00 0.101D+01-0.272D+01-0.497D+00 0.282D+01 + Coeff: 0.399D-03-0.585D-02 0.962D-02 0.441D-01-0.530D-01-0.170D+00 + Coeff: -0.495D-01 0.612D+00 0.101D+01-0.272D+01-0.497D+00 0.282D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.47D-07 MaxDP=1.22D-05 DE=-2.18D-11 OVMax= 2.76D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -668.943627346180 Delta-E= -0.000000000030 Rises=F Damp=F + DIIS: error= 1.14D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -668.943627346180 IErMin=13 ErrMin= 1.14D-07 + ErrMax= 1.14D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.22D-13 BMatP= 1.11D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.393D-03-0.323D-02-0.124D-02 0.114D-01 0.523D-01-0.138D-01 + Coeff-Com: -0.325D+00-0.157D+00 0.106D+01 0.519D+00-0.175D+01-0.685D+00 + Coeff-Com: 0.228D+01 + Coeff: 0.393D-03-0.323D-02-0.124D-02 0.114D-01 0.523D-01-0.138D-01 + Coeff: -0.325D+00-0.157D+00 0.106D+01 0.519D+00-0.175D+01-0.685D+00 + Coeff: 0.228D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.79D-07 MaxDP=1.49D-05 DE=-3.02D-11 OVMax= 3.36D-05 + + Cycle 14 Pass 1 IDiag 1: + E= -668.943627346203 Delta-E= -0.000000000023 Rises=F Damp=F + DIIS: error= 7.24D-08 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -668.943627346203 IErMin=14 ErrMin= 7.24D-08 + ErrMax= 7.24D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.64D-13 BMatP= 7.22D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.370D-03 0.556D-02-0.102D-01-0.429D-01 0.624D-01 0.169D+00 + Coeff-Com: -0.316D-02-0.645D+00-0.782D+00 0.267D+01 0.212D+00-0.269D+01 + Coeff-Com: 0.235D+00 0.182D+01 + Coeff: -0.370D-03 0.556D-02-0.102D-01-0.429D-01 0.624D-01 0.169D+00 + Coeff: -0.316D-02-0.645D+00-0.782D+00 0.267D+01 0.212D+00-0.269D+01 + Coeff: 0.235D+00 0.182D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.77D-07 MaxDP=1.47D-05 DE=-2.30D-11 OVMax= 3.32D-05 + + Cycle 15 Pass 1 IDiag 1: + E= -668.943627346222 Delta-E= -0.000000000019 Rises=F Damp=F + DIIS: error= 2.93D-08 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -668.943627346222 IErMin=15 ErrMin= 2.93D-08 + ErrMax= 2.93D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.97D-14 BMatP= 3.64D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.253D-03 0.252D-02-0.132D-02-0.127D-01-0.139D-01 0.359D-01 + Coeff-Com: 0.142D+00-0.318D-01-0.594D+00 0.141D+00 0.821D+00-0.388D-02 + Coeff-Com: -0.105D+01 0.217D+00 0.135D+01 + Coeff: -0.253D-03 0.252D-02-0.132D-02-0.127D-01-0.139D-01 0.359D-01 + Coeff: 0.142D+00-0.318D-01-0.594D+00 0.141D+00 0.821D+00-0.388D-02 + Coeff: -0.105D+01 0.217D+00 0.135D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=8.49D-08 MaxDP=7.01D-06 DE=-1.93D-11 OVMax= 1.59D-05 + + Cycle 16 Pass 1 IDiag 1: + E= -668.943627346228 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 7.86D-09 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -668.943627346228 IErMin=16 ErrMin= 7.86D-09 + ErrMax= 7.86D-09 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.68D-14 BMatP= 9.97D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-6.79D-15 + Inversion failed. Reducing to 15 matrices. + Coeff-Com: -0.540D-03 0.203D-02 0.672D-02-0.187D-01-0.276D-01 0.294D-01 + Coeff-Com: 0.151D+00 0.586D-01-0.604D+00 0.817D-01 0.662D+00-0.233D+00 + Coeff-Com: -0.415D+00 0.216D+00 0.109D+01 + Coeff: -0.540D-03 0.203D-02 0.672D-02-0.187D-01-0.276D-01 0.294D-01 + Coeff: 0.151D+00 0.586D-01-0.604D+00 0.817D-01 0.662D+00-0.233D+00 + Coeff: -0.415D+00 0.216D+00 0.109D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.43D-08 MaxDP=2.01D-06 DE=-5.68D-12 OVMax= 4.54D-06 + + Cycle 17 Pass 1 IDiag 1: + E= -668.943627346222 Delta-E= 0.000000000005 Rises=F Damp=F + DIIS: error= 2.34D-09 at cycle 17 NSaved= 16. + NSaved=16 IEnMin=15 EnMin= -668.943627346228 IErMin=16 ErrMin= 2.34D-09 + ErrMax= 2.34D-09 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.95D-15 BMatP= 1.68D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-6.21D-15 + Inversion failed. Reducing to 15 matrices. + Coeff-Com: 0.718D-04 0.531D-03-0.128D-02-0.767D-03-0.709D-02 0.154D-01 + Coeff-Com: 0.341D-01-0.578D-01-0.651D-01 0.803D-01 0.810D-01-0.910D-01 + Coeff-Com: -0.136D+00 0.237D+00 0.911D+00 + Coeff: 0.718D-04 0.531D-03-0.128D-02-0.767D-03-0.709D-02 0.154D-01 + Coeff: 0.341D-01-0.578D-01-0.651D-01 0.803D-01 0.810D-01-0.910D-01 + Coeff: -0.136D+00 0.237D+00 0.911D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=3.48D-09 MaxDP=2.83D-07 DE= 5.46D-12 OVMax= 6.45D-07 + + SCF Done: E(UwB97XD) = -668.943627346 A.U. after 17 cycles + NFock= 17 Conv=0.35D-08 -V/T= 2.0059 + = 0.0000 = 0.0000 = 3.0000 =12.0260 S= 3.0037 + = 0.000000000000E+00 + KE= 6.650255385350D+02 PE=-2.333718446368D+03 EE= 6.192815280348D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 12.0260, after 12.0001 + Leave Link 502 at Sun Aug 11 02:05:59 2024, MaxMem= 4294967296 cpu: 1081.2 + (Enter /usr/local/g09/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Sun Aug 11 02:05:59 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2724 LenP2D= 7944. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + Leave Link 701 at Sun Aug 11 02:05:59 2024, MaxMem= 4294967296 cpu: 1.8 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Aug 11 02:05:59 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/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=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 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= 2527 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 Sun Aug 11 02:06:06 2024, MaxMem= 4294967296 cpu: 114.5 + (Enter /usr/local/g09/l716.exe) + Dipole = 6.04353912D-01-4.89618204D-02 1.12647451D-01 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 16 0.000013461 -0.000003610 0.000013703 + 2 6 -0.000022908 -0.000020651 -0.000048208 + 3 6 -0.000026894 0.000031435 0.000038139 + 4 6 0.000033689 0.000019985 0.000008947 + 5 6 -0.000039441 0.000007423 0.000020753 + 6 6 0.000052579 -0.000005489 -0.000032139 + 7 6 0.000008491 0.000015061 0.000017449 + 8 6 -0.000016020 -0.000027509 -0.000054506 + 9 1 0.000006606 -0.000004811 0.000004793 + 10 1 -0.000002978 -0.000005836 -0.000000260 + 11 1 -0.000003540 0.000005829 0.000004758 + 12 1 -0.000015670 -0.000005095 0.000010191 + 13 1 0.000011859 -0.000010736 0.000008962 + 14 1 -0.000006032 0.000013129 0.000006694 + 15 1 0.000011233 -0.000010578 -0.000001503 + 16 1 -0.000004436 0.000001452 0.000002227 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000054506 RMS 0.000020579 + Leave Link 716 at Sun Aug 11 02:06:06 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000062322 RMS 0.000014626 + Search for a local minimum. + Step number 76 out of a maximum of 84 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .14626D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 46 47 48 50 51 + 52 53 54 55 56 + 57 58 59 60 61 + 62 63 64 65 66 + 67 68 69 70 71 + 72 73 74 75 76 + ITU= 0 0 1 0 1 -1 1 1 0 0 0 0 0 -1 -1 0 1 0 0 1 + ITU= 1 -1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 -1 1 1 + ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 -1 0 0 -1 + ITU= 0 0 0 1 0 0 1 0 0 0 0 0 0 1 0 + Eigenvalues --- -0.62033 -0.00029 0.00000 0.00000 0.00045 + Eigenvalues --- 0.00113 0.00550 0.00895 0.01081 0.01350 + Eigenvalues --- 0.01744 0.02144 0.02535 0.03248 0.04231 + Eigenvalues --- 0.04409 0.08228 0.08580 0.10100 0.10369 + Eigenvalues --- 0.10682 0.11106 0.11443 0.12032 0.14435 + Eigenvalues --- 0.14877 0.16373 0.18725 0.21051 0.27759 + Eigenvalues --- 0.28676 0.33143 0.33702 0.34655 0.35533 + Eigenvalues --- 0.38049 0.38269 0.38330 0.38587 0.38814 + Eigenvalues --- 0.39932 0.47295 + Eigenvalue 1 is -6.20D-01 should be greater than 0.000000 Eigenvector: + R7 R1 R14 A8 R12 + 1 0.45902 -0.36453 0.30608 0.25098 -0.24197 + R6 R10 A9 A16 D5 + 1 -0.22806 0.22352 -0.22213 -0.18901 -0.14731 + Eigenvalue 2 is -2.91D-04 should be greater than 0.000000 Eigenvector: + D1 D3 D2 R2 A1 + 1 0.50643 0.49841 0.49453 0.26381 0.16044 + D15 D25 D5 D29 D17 + 1 0.12191 0.11615 -0.10365 -0.10169 0.10064 + Eigenvalue 3 is 1.41D-11 Eigenvector: + A1 R2 D6 D2 D8 + 1 0.63795 0.55037 0.20328 -0.18986 0.18210 + D3 D1 D4 D15 D14 + 1 -0.17897 -0.16686 0.16529 0.14445 0.13354 + Eigenvalue 4 is 1.90D-07 Eigenvector: + R2 A1 D3 D1 D2 + 1 0.74998 -0.62939 -0.08130 -0.08045 -0.08001 + D6 D4 D8 D7 D5 + 1 -0.07269 -0.07026 -0.06683 -0.04397 -0.04154 + Use linear search instead of GDIIS. + RFO step: Lambda=-6.20329689D-01 EMin=-6.20329676D-01 + I= 1 Eig= -6.20D-01 Dot1= 5.32D-05 + I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F + I= 2 Eig= -2.91D-04 Dot1= -6.86D-06 + I= 2 Stepn= -3.00D-01 RXN= 6.71D-01 EDone=F + Mixed 2 eigenvectors in step. Raw Step.Grad= 6.01D-05. + RFO eigenvector is Hessian eigenvector with negative curvature. + Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.51D-05. + Quartic linear search produced a step of -0.01577. + Maximum step size ( 0.383) exceeded in Quadratic search. + -- Step size not scaled. + Iteration 1 RMS(Cart)= 0.19576075 RMS(Int)= 0.01402568 + Iteration 2 RMS(Cart)= 0.01700081 RMS(Int)= 0.00079861 + Iteration 3 RMS(Cart)= 0.00013025 RMS(Int)= 0.00079547 + Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00079547 + ITry= 1 IFail=0 DXMaxC= 1.15D+00 DCOld= 1.00D+10 DXMaxT= 3.83D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 3.43823 -0.00003 0.00012 -0.19571 -0.19559 3.24264 + R2 9.48030 -0.00001 -0.00150 -0.08259 -0.08409 9.39621 + R3 2.81378 0.00003 -0.00008 0.05294 0.05287 2.86665 + R4 2.10333 0.00000 -0.00002 -0.06365 -0.06366 2.03967 + R5 2.08077 0.00001 -0.00001 0.00688 0.00687 2.08764 + R6 2.79915 0.00003 0.00001 -0.12375 -0.12432 2.67482 + R7 2.80665 0.00004 -0.00004 0.24629 0.24645 3.05310 + R8 2.78858 0.00000 0.00000 0.00563 0.00569 2.79427 + R9 2.08096 0.00000 0.00001 -0.03210 -0.03209 2.04887 + R10 2.80915 0.00004 -0.00003 0.12312 0.12288 2.93203 + R11 2.07879 0.00002 -0.00002 0.02406 0.02404 2.10283 + R12 2.65206 0.00001 -0.00003 -0.12469 -0.12449 2.52757 + R13 2.06675 0.00000 0.00000 -0.00812 -0.00812 2.05863 + R14 2.62591 0.00004 0.00000 0.16004 0.16034 2.78625 + R15 2.06744 0.00001 -0.00001 0.01578 0.01577 2.08321 + R16 2.06701 0.00000 0.00000 0.00888 0.00888 2.07589 + A1 1.73230 -0.00006 0.00035 -0.05006 -0.04972 1.68259 + A2 1.99304 -0.00001 -0.00006 -0.00720 -0.00838 1.98466 + A3 1.80173 0.00000 -0.00005 0.03723 0.03639 1.83812 + A4 1.90083 0.00000 -0.00001 -0.03025 -0.03111 1.86972 + A5 1.95350 0.00001 0.00000 0.04740 0.04696 2.00046 + A6 1.95244 0.00000 0.00006 -0.02844 -0.02893 1.92350 + A7 1.85143 0.00000 0.00006 -0.01542 -0.01476 1.83668 + A8 2.13171 0.00003 0.00007 0.13677 0.13664 2.26835 + A9 2.09844 -0.00003 0.00012 -0.12267 -0.12087 1.97757 + A10 1.97437 0.00000 -0.00001 -0.01789 -0.01807 1.95631 + A11 1.96542 0.00000 -0.00006 0.03405 0.03240 1.99783 + A12 2.06561 -0.00001 -0.00002 0.02455 0.02441 2.09002 + A13 2.06630 0.00001 -0.00006 -0.03461 -0.03402 2.03228 + A14 1.96803 0.00001 -0.00002 0.07626 0.07619 2.04422 + A15 2.07729 0.00000 0.00000 -0.00367 -0.00322 2.07407 + A16 2.06962 -0.00001 0.00004 -0.10339 -0.10386 1.96576 + A17 2.06891 -0.00001 0.00005 -0.05160 -0.05237 2.01654 + A18 2.11094 0.00000 -0.00001 0.04348 0.04329 2.15422 + A19 2.10117 0.00001 -0.00003 0.00522 0.00519 2.10636 + A20 2.13540 0.00001 -0.00003 0.05031 0.05028 2.18568 + A21 2.07207 -0.00001 0.00002 -0.00686 -0.00691 2.06516 + A22 2.07264 0.00000 0.00001 -0.04454 -0.04455 2.02809 + A23 2.08221 -0.00001 -0.00003 -0.05096 -0.05105 2.03116 + A24 2.09055 0.00000 0.00003 0.01134 0.01107 2.10163 + A25 2.10985 0.00001 -0.00001 0.04084 0.04055 2.15040 + D1 -0.44967 0.00000 -0.00486 -0.08729 -0.09229 -0.54196 + D2 -2.57457 -0.00001 -0.00479 -0.16662 -0.17176 -2.74633 + D3 1.74662 -0.00001 -0.00483 -0.15466 -0.15900 1.58762 + D4 2.39152 -0.00001 -0.00114 -0.03538 -0.03553 2.35599 + D5 -1.19444 -0.00001 -0.00064 -0.05124 -0.05289 -1.24733 + D6 -1.85261 0.00000 -0.00125 0.04125 0.04144 -1.81117 + D7 0.84462 0.00000 -0.00075 0.02539 0.02407 0.86869 + D8 0.22256 0.00000 -0.00113 0.03448 0.03391 0.25647 + D9 2.91979 0.00000 -0.00064 0.01862 0.01655 2.93634 + D10 1.87090 0.00000 0.00030 -0.00034 -0.00117 1.86973 + D11 -1.89737 0.00000 0.00007 0.02240 0.02231 -1.87506 + D12 -0.85496 0.00001 -0.00019 0.04255 0.04042 -0.81454 + D13 1.65995 0.00002 -0.00042 0.06529 0.06390 1.72386 + D14 -2.27616 -0.00001 -0.00026 -0.01551 -0.01857 -2.29473 + D15 0.90157 -0.00001 -0.00017 -0.05455 -0.05663 0.84494 + D16 0.45848 -0.00001 0.00021 0.01046 0.01101 0.46949 + D17 -2.64697 0.00000 0.00030 -0.02858 -0.02705 -2.67402 + D18 0.88748 -0.00001 0.00002 -0.02271 -0.02483 0.86264 + D19 -1.65533 0.00000 -0.00004 0.06084 0.05958 -1.59575 + D20 -1.62717 -0.00001 0.00023 -0.06861 -0.06935 -1.69653 + D21 2.11320 0.00000 0.00017 0.01493 0.01506 2.12827 + D22 -0.52481 0.00000 0.00011 0.04004 0.03993 -0.48488 + D23 2.54639 -0.00001 0.00021 -0.00702 -0.00724 2.53916 + D24 2.02087 0.00000 0.00015 -0.00618 -0.00657 2.01430 + D25 -1.19112 0.00000 0.00025 -0.05324 -0.05374 -1.24485 + D26 0.12759 0.00000 -0.00012 0.00995 0.01029 0.13789 + D27 -3.09927 0.00000 -0.00019 -0.00751 -0.00743 -3.10670 + D28 -2.94402 0.00001 -0.00022 0.05512 0.05438 -2.88963 + D29 0.11230 0.00001 -0.00029 0.03767 0.03666 0.14897 + D30 -0.09411 0.00000 -0.00004 -0.03935 -0.03950 -0.13361 + D31 3.01093 -0.00001 -0.00014 -0.00052 -0.00097 3.00996 + D32 3.13278 0.00000 0.00002 -0.02366 -0.02376 3.10902 + D33 -0.04536 -0.00001 -0.00007 0.01517 0.01476 -0.03060 + Item Value Threshold Converged? + Maximum Force 0.000062 0.000450 YES + RMS Force 0.000015 0.000300 YES + Maximum Displacement 1.150046 0.001800 NO + RMS Displacement 0.198698 0.001200 NO + Predicted change in Energy=-8.937308D-02 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Aug 11 02:06:06 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 -2.804511 -1.560658 -0.984175 + 2 6 0 -1.487451 -1.513377 0.114703 + 3 6 0 -0.671473 -0.237089 0.034405 + 4 6 0 -0.173396 0.590245 1.069272 + 5 6 0 1.287606 0.497901 1.277566 + 6 6 0 2.190648 0.626749 0.022472 + 7 6 0 1.634734 0.238016 -1.130283 + 8 6 0 0.218550 -0.130927 -1.309788 + 9 1 0 -3.674369 3.334804 -1.018409 + 10 1 0 -0.927871 -2.417279 -0.071890 + 11 1 0 -1.906082 -1.635452 1.129729 + 12 1 0 -0.626383 1.558794 1.248825 + 13 1 0 1.679311 -0.239650 2.012984 + 14 1 0 3.170695 1.102264 0.034549 + 15 1 0 2.247019 0.278499 -2.046106 + 16 1 0 -0.231519 -0.329870 -2.291926 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 S 0.000000 + 2 C 1.715929 0.000000 + 3 C 2.709093 1.516963 0.000000 + 4 C 3.970616 2.657663 1.415456 0.000000 + 5 C 5.108674 3.619175 2.433855 1.478661 0.000000 + 6 C 5.545241 4.256413 2.989665 2.585696 1.551563 + 7 C 4.792021 3.790172 2.626940 2.869049 2.446585 + 8 C 3.359919 2.617400 1.615632 2.516672 2.869269 + 9 H 4.972260 5.437961 4.783746 4.914044 6.159604 + 10 H 2.255624 1.079345 2.197786 3.304041 3.902261 + 11 H 2.298120 1.104732 2.163194 2.821273 3.843526 + 12 H 4.411519 3.386134 2.168420 1.084215 2.188533 + 13 H 5.552718 3.905667 3.072616 2.238714 1.112768 + 14 H 6.620576 5.342876 4.068921 3.537762 2.335888 + 15 H 5.479794 4.671850 3.621043 3.957420 3.466325 + 16 H 3.137728 2.961404 2.369385 3.485347 3.966639 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.337535 0.000000 + 8 C 2.497631 1.474421 0.000000 + 9 H 6.543349 6.147291 5.220250 0.000000 + 10 H 4.358919 3.838975 2.841493 6.444037 0.000000 + 11 H 4.809029 4.599447 3.567758 5.696032 1.735522 + 12 H 3.210656 3.537975 3.180498 4.193421 4.200516 + 13 H 2.230303 3.179667 3.631316 7.115332 3.985746 + 14 H 1.089382 2.112566 3.470325 7.276528 5.403402 + 15 H 2.098445 1.102390 2.196470 6.742403 4.609195 + 16 H 3.484028 2.270421 1.098516 5.186992 3.125819 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 3.443111 0.000000 + 13 H 3.947587 3.022344 0.000000 + 14 H 5.870960 4.012567 2.817652 0.000000 + 15 H 5.567529 4.555455 4.131221 2.420928 0.000000 + 16 H 4.026962 4.032355 4.710803 4.363319 2.563921 + 16 + 16 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C7H8S(7) + Framework group C1[X(C7H8S)] + Deg. of freedom 42 + Full point group C1 NOp 1 + Rotational constants (GHZ): 3.6661256 0.9293834 0.8407677 + Leave Link 202 at Sun Aug 11 02:06:06 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2SVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 156 basis functions, 268 primitive gaussians, 164 cartesian basis functions + 36 alpha electrons 30 beta electrons + nuclear repulsion energy 380.0880086256 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 300590 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 16 NActive= 16 NUniq= 16 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 off. + R6Disp: Grimme-D2 Dispersion energy= -0.0071051139 Hartrees. + Nuclear repulsion after empirical dispersion term = 380.0809035118 Hartrees. + Leave Link 301 at Sun Aug 11 02:06:06 2024, MaxMem= 4294967296 cpu: 0.7 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2725 LenP2D= 7930. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 156 RedAO= T EigKep= 1.25D-03 NBF= 156 + NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 300590 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 164 164 164 164 164 MxSgAt= 16 MxSgA2= 16. + Leave Link 302 at Sun Aug 11 02:06:06 2024, MaxMem= 4294967296 cpu: 3.2 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Aug 11 02:06:07 2024, MaxMem= 4294967296 cpu: 0.4 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.021890 0.030892 -0.064520 + Rot= 0.999779 0.015327 0.014362 -0.000117 Ang= 2.41 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 3.0000 =12.0267 S= 3.0038 + Leave Link 401 at Sun Aug 11 02:06:07 2024, MaxMem= 4294967296 cpu: 1.6 + (Enter /usr/local/g09/l502.exe) + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 10. + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=302289774. + IVT= 90270 IEndB= 90270 NGot= 4294967296 MDV= 3994923503 + LenX= 3994923503 LenY= 3994896166 + 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. + Level shift goal 0.100 maximum shift 0.100. + No special actions if energy rises. + Dynamic level shift is on during FON iterations. + 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -668.887936614629 + DIIS: error= 5.79D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -668.887936614629 IErMin= 1 ErrMin= 5.79D-03 + ErrMax= 5.79D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.57D-02 BMatP= 5.57D-02 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.707 Goal= 0.100 Shift= 0.000 + T= 509. Gap= 0.324 NK=4 IS= 37 IE= 46 IFin= 36 + NO(<0.9)= 0 NV(>0.1)= 0 36.00e < EF 0.00e >EF Err=0.0D+00 + Gap= 0.735 Goal= 0.100 Shift= 0.000 + T= 509. Gap= 0.235 NK=4 IS= 31 IE= 35 IFin= 30 + NO(<0.9)= 0 NV(>0.1)= 0 30.00e < EF 0.00e >EF Err=0.0D+00 + GapD= 0.707 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.37D-03 MaxDP=1.85D-02 OVMax= 5.95D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -668.912526355914 Delta-E= -0.024589741286 Rises=F Damp=F + DIIS: error= 3.13D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -668.912526355914 IErMin= 2 ErrMin= 3.13D-03 + ErrMax= 3.13D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.48D-03 BMatP= 5.57D-02 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.350D-01 0.965D+00 + Coeff: 0.350D-01 0.965D+00 + Gap= 0.329 Goal= 0.100 Shift= 0.000 + T= 410. Gap= 0.330 NK=4 IS= 37 IE= 46 IFin= 36 + NO(<0.9)= 0 NV(>0.1)= 0 36.00e < EF 0.00e >EF Err=0.0D+00 + Gap= 0.235 Goal= 0.100 Shift= 0.000 + T= 410. Gap= 0.235 NK=4 IS= 31 IE= 35 IFin= 30 + NO(<0.9)= 0 NV(>0.1)= 0 30.00e < EF 0.00e >EF Err=0.0D+00 + GapD= 0.235 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. + RMSDP=5.57D-04 MaxDP=2.32D-02 DE=-2.46D-02 OVMax= 3.54D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -668.915308972382 Delta-E= -0.002782616468 Rises=F Damp=F + DIIS: error= 1.94D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -668.915308972382 IErMin= 3 ErrMin= 1.94D-03 + ErrMax= 1.94D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.39D-03 BMatP= 6.48D-03 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.890D-01 0.419D+00 0.670D+00 + Coeff: -0.890D-01 0.419D+00 0.670D+00 + Gap= 0.330 Goal= 0.100 Shift= 0.000 + T= 228. Gap= 0.330 NK=4 IS= 37 IE= 46 IFin= 36 + NO(<0.9)= 0 NV(>0.1)= 0 36.00e < EF 0.00e >EF Err=0.0D+00 + Gap= 0.235 Goal= 0.100 Shift= 0.000 + T= 228. Gap= 0.235 NK=4 IS= 31 IE= 35 IFin= 30 + NO(<0.9)= 0 NV(>0.1)= 0 30.00e < EF 0.00e >EF Err=0.0D+00 + GapD= 0.235 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. + RMSDP=2.71D-04 MaxDP=8.20D-03 DE=-2.78D-03 OVMax= 2.83D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -668.916765472931 Delta-E= -0.001456500549 Rises=F Damp=F + DIIS: error= 8.37D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -668.916765472931 IErMin= 4 ErrMin= 8.37D-04 + ErrMax= 8.37D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.41D-04 BMatP= 3.39D-03 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.849D-02-0.768D-01 0.842D-01 0.100D+01 + Coeff: -0.849D-02-0.768D-01 0.842D-01 0.100D+01 + Gap= 0.332 Goal= 0.100 Shift= 0.000 + Gap= 0.235 Goal= 0.100 Shift= 0.000 + RMSDP=1.96D-04 MaxDP=7.94D-03 DE=-1.46D-03 OVMax= 1.72D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -668.917241028509 Delta-E= -0.000475555578 Rises=F Damp=F + DIIS: error= 8.14D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -668.917241028509 IErMin= 5 ErrMin= 8.14D-04 + ErrMax= 8.14D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.31D-04 BMatP= 3.41D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.222D-01-0.138D+00-0.147D+00 0.272D+00 0.991D+00 + Coeff: 0.222D-01-0.138D+00-0.147D+00 0.272D+00 0.991D+00 + Gap= 0.333 Goal= 0.100 Shift= 0.000 + Gap= 0.235 Goal= 0.100 Shift= 0.000 + RMSDP=1.43D-04 MaxDP=4.79D-03 DE=-4.76D-04 OVMax= 1.75D-02 + + Cycle 6 Pass 1 IDiag 1: + E= -668.917493495564 Delta-E= -0.000252467055 Rises=F Damp=F + DIIS: error= 3.62D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -668.917493495564 IErMin= 6 ErrMin= 3.62D-04 + ErrMax= 3.62D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.41D-05 BMatP= 1.31D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.661D-02 0.130D-01-0.472D-01-0.374D+00 0.122D+00 0.128D+01 + Coeff: 0.661D-02 0.130D-01-0.472D-01-0.374D+00 0.122D+00 0.128D+01 + Gap= 0.334 Goal= 0.100 Shift= 0.000 + Gap= 0.235 Goal= 0.100 Shift= 0.000 + RMSDP=1.39D-04 MaxDP=5.11D-03 DE=-2.52D-04 OVMax= 1.47D-02 + + Cycle 7 Pass 1 IDiag 1: + E= -668.917622429172 Delta-E= -0.000128933608 Rises=F Damp=F + DIIS: error= 2.25D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -668.917622429172 IErMin= 7 ErrMin= 2.25D-04 + ErrMax= 2.25D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.17D-05 BMatP= 4.41D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.382D-02 0.376D-01 0.275D-01-0.150D+00-0.195D+00 0.270D+00 + Coeff-Com: 0.101D+01 + Coeff: -0.382D-02 0.376D-01 0.275D-01-0.150D+00-0.195D+00 0.270D+00 + Coeff: 0.101D+01 + Gap= 0.334 Goal= 0.100 Shift= 0.000 + Gap= 0.235 Goal= 0.100 Shift= 0.000 + RMSDP=6.39D-05 MaxDP=2.75D-03 DE=-1.29D-04 OVMax= 6.58D-03 + + Cycle 8 Pass 1 IDiag 1: + E= -668.917655590771 Delta-E= -0.000033161599 Rises=F Damp=F + DIIS: error= 2.09D-04 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -668.917655590771 IErMin= 8 ErrMin= 2.09D-04 + ErrMax= 2.09D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.83D-06 BMatP= 1.17D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.202D-02-0.442D-03 0.158D-01 0.877D-01-0.426D-01-0.335D+00 + Coeff-Com: 0.122D+00 0.116D+01 + Coeff: -0.202D-02-0.442D-03 0.158D-01 0.877D-01-0.426D-01-0.335D+00 + Coeff: 0.122D+00 0.116D+01 + Gap= 0.334 Goal= 0.100 Shift= 0.000 + Gap= 0.235 Goal= 0.100 Shift= 0.000 + RMSDP=4.57D-05 MaxDP=2.90D-03 DE=-3.32D-05 OVMax= 6.69D-03 + + Cycle 9 Pass 1 IDiag 1: + E= -668.917674408327 Delta-E= -0.000018817557 Rises=F Damp=F + DIIS: error= 1.99D-04 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -668.917674408327 IErMin= 9 ErrMin= 1.99D-04 + ErrMax= 1.99D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.86D-06 BMatP= 4.83D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.134D-02-0.116D-01-0.963D-02 0.373D-01 0.595D-01-0.619D-01 + Coeff-Com: -0.297D+00-0.401D-01 0.132D+01 + Coeff: 0.134D-02-0.116D-01-0.963D-02 0.373D-01 0.595D-01-0.619D-01 + Coeff: -0.297D+00-0.401D-01 0.132D+01 + Gap= 0.334 Goal= 0.100 Shift= 0.000 + Gap= 0.235 Goal= 0.100 Shift= 0.000 + RMSDP=4.27D-05 MaxDP=3.27D-03 DE=-1.88D-05 OVMax= 7.42D-03 + + Cycle 10 Pass 1 IDiag 1: + E= -668.917690392734 Delta-E= -0.000015984407 Rises=F Damp=F + DIIS: error= 1.90D-04 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -668.917690392734 IErMin=10 ErrMin= 1.90D-04 + ErrMax= 1.90D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.20D-06 BMatP= 2.86D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.578D-03 0.170D-02-0.478D-02-0.391D-01 0.557D-02 0.138D+00 + Coeff-Com: 0.332D-02-0.427D+00-0.215D+00 0.154D+01 + Coeff: 0.578D-03 0.170D-02-0.478D-02-0.391D-01 0.557D-02 0.138D+00 + Coeff: 0.332D-02-0.427D+00-0.215D+00 0.154D+01 + Gap= 0.334 Goal= 0.100 Shift= 0.000 + Gap= 0.235 Goal= 0.100 Shift= 0.000 + RMSDP=4.79D-05 MaxDP=3.86D-03 DE=-1.60D-05 OVMax= 8.81D-03 + + Cycle 11 Pass 1 IDiag 1: + E= -668.917707137052 Delta-E= -0.000016744318 Rises=F Damp=F + DIIS: error= 1.77D-04 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -668.917707137052 IErMin=11 ErrMin= 1.77D-04 + ErrMax= 1.77D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.88D-06 BMatP= 2.20D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.113D-02 0.760D-02 0.828D-02-0.127D-01-0.453D-01 0.499D-02 + Coeff-Com: 0.212D+00 0.161D+00-0.918D+00-0.339D+00 0.192D+01 + Coeff: -0.113D-02 0.760D-02 0.828D-02-0.127D-01-0.453D-01 0.499D-02 + Coeff: 0.212D+00 0.161D+00-0.918D+00-0.339D+00 0.192D+01 + Gap= 0.333 Goal= 0.100 Shift= 0.000 + Gap= 0.235 Goal= 0.100 Shift= 0.000 + RMSDP=6.99D-05 MaxDP=5.72D-03 DE=-1.67D-05 OVMax= 1.30D-02 + + Cycle 12 Pass 1 IDiag 1: + E= -668.917729581737 Delta-E= -0.000022444685 Rises=F Damp=F + DIIS: error= 1.59D-04 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -668.917729581737 IErMin=12 ErrMin= 1.59D-04 + ErrMax= 1.59D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.56D-06 BMatP= 1.88D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.547D-03-0.383D-02 0.487D-02 0.590D-01-0.232D-02-0.195D+00 + Coeff-Com: -0.450D-01 0.584D+00 0.395D+00-0.191D+01-0.425D+00 0.254D+01 + Coeff: -0.547D-03-0.383D-02 0.487D-02 0.590D-01-0.232D-02-0.195D+00 + Coeff: -0.450D-01 0.584D+00 0.395D+00-0.191D+01-0.425D+00 0.254D+01 + Gap= 0.333 Goal= 0.100 Shift= 0.000 + Gap= 0.236 Goal= 0.100 Shift= 0.000 + RMSDP=1.37D-04 MaxDP=1.12D-02 DE=-2.24D-05 OVMax= 2.56D-02 + + Cycle 13 Pass 1 IDiag 1: + E= -668.917766896185 Delta-E= -0.000037314448 Rises=F Damp=F + DIIS: error= 1.21D-04 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -668.917766896185 IErMin=13 ErrMin= 1.21D-04 + ErrMax= 1.21D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.05D-06 BMatP= 1.56D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.154D-02-0.144D-01-0.103D-01 0.503D-01 0.715D-01-0.110D+00 + Coeff-Com: -0.358D+00 0.106D-01 0.157D+01-0.184D+00-0.311D+01 0.907D+00 + Coeff-Com: 0.218D+01 + Coeff: 0.154D-02-0.144D-01-0.103D-01 0.503D-01 0.715D-01-0.110D+00 + Coeff: -0.358D+00 0.106D-01 0.157D+01-0.184D+00-0.311D+01 0.907D+00 + Coeff: 0.218D+01 + Gap= 0.333 Goal= 0.100 Shift= 0.000 + Gap= 0.236 Goal= 0.100 Shift= 0.000 + RMSDP=2.40D-04 MaxDP=1.92D-02 DE=-3.73D-05 OVMax= 4.47D-02 + + Cycle 14 Pass 1 IDiag 1: + E= -668.917809862826 Delta-E= -0.000042966641 Rises=F Damp=F + DIIS: error= 5.94D-05 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -668.917809862826 IErMin=14 ErrMin= 5.94D-05 + ErrMax= 5.94D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.03D-07 BMatP= 1.05D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.711D-03-0.434D-02-0.478D-02 0.181D-02 0.259D-01 0.132D-01 + Coeff-Com: -0.106D+00-0.190D+00 0.492D+00 0.508D+00-0.100D+01-0.461D+00 + Coeff-Com: 0.806D+00 0.920D+00 + Coeff: 0.711D-03-0.434D-02-0.478D-02 0.181D-02 0.259D-01 0.132D-01 + Coeff: -0.106D+00-0.190D+00 0.492D+00 0.508D+00-0.100D+01-0.461D+00 + Coeff: 0.806D+00 0.920D+00 + Gap= 0.333 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=6.98D-05 MaxDP=5.56D-03 DE=-4.30D-05 OVMax= 1.30D-02 + + Cycle 15 Pass 1 IDiag 1: + E= -668.917817160444 Delta-E= -0.000007297618 Rises=F Damp=F + DIIS: error= 4.13D-05 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -668.917817160444 IErMin=15 ErrMin= 4.13D-05 + ErrMax= 4.13D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.18D-07 BMatP= 5.03D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.475D-03 0.310D-02 0.339D-02-0.381D-02-0.179D-01-0.922D-03 + Coeff-Com: 0.893D-01 0.697D-01-0.345D+00-0.238D+00 0.679D+00 0.808D-01 + Coeff-Com: -0.651D+00-0.810D+00 0.214D+01 + Coeff: -0.475D-03 0.310D-02 0.339D-02-0.381D-02-0.179D-01-0.922D-03 + Coeff: 0.893D-01 0.697D-01-0.345D+00-0.238D+00 0.679D+00 0.808D-01 + Coeff: -0.651D+00-0.810D+00 0.214D+01 + Gap= 0.333 Goal= 0.100 Shift= 0.000 + Gap= 0.236 Goal= 0.100 Shift= 0.000 + RMSDP=1.22D-04 MaxDP=9.58D-03 DE=-7.30D-06 OVMax= 2.27D-02 + + Cycle 16 Pass 1 IDiag 1: + E= -668.917823849380 Delta-E= -0.000006688936 Rises=F Damp=F + DIIS: error= 1.33D-05 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -668.917823849380 IErMin=16 ErrMin= 1.33D-05 + ErrMax= 1.33D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.08D-08 BMatP= 2.18D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.115D-03-0.395D-03 0.820D-03 0.107D-01-0.178D-02-0.335D-01 + Coeff-Com: -0.401D-02 0.111D+00 0.272D-01-0.368D+00-0.224D-01 0.453D+00 + Coeff-Com: -0.119D+00-0.861D+00 0.865D+00 0.943D+00 + Coeff: -0.115D-03-0.395D-03 0.820D-03 0.107D-01-0.178D-02-0.335D-01 + Coeff: -0.401D-02 0.111D+00 0.272D-01-0.368D+00-0.224D-01 0.453D+00 + Coeff: -0.119D+00-0.861D+00 0.865D+00 0.943D+00 + Gap= 0.333 Goal= 0.100 Shift= 0.000 + Gap= 0.236 Goal= 0.100 Shift= 0.000 + RMSDP=3.87D-05 MaxDP=3.02D-03 DE=-6.69D-06 OVMax= 7.24D-03 + + Cycle 17 Pass 1 IDiag 1: + E= -668.917824412958 Delta-E= -0.000000563578 Rises=F Damp=F + DIIS: error= 7.59D-06 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=17 EnMin= -668.917824412958 IErMin=17 ErrMin= 7.59D-06 + ErrMax= 7.59D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.17D-09 BMatP= 7.08D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.905D-04-0.134D-02-0.627D-03 0.742D-02 0.484D-02-0.200D-01 + Coeff-Com: -0.298D-01 0.385D-01 0.142D+00-0.136D+00-0.256D+00 0.233D+00 + Coeff-Com: 0.172D+00-0.186D+00-0.166D+00 0.184D+00 0.101D+01 + Coeff: 0.905D-04-0.134D-02-0.627D-03 0.742D-02 0.484D-02-0.200D-01 + Coeff: -0.298D-01 0.385D-01 0.142D+00-0.136D+00-0.256D+00 0.233D+00 + Coeff: 0.172D+00-0.186D+00-0.166D+00 0.184D+00 0.101D+01 + Gap= 0.333 Goal= 0.100 Shift= 0.000 + Gap= 0.236 Goal= 0.100 Shift= 0.000 + RMSDP=5.87D-06 MaxDP=4.67D-04 DE=-5.64D-07 OVMax= 1.09D-03 + + Cycle 18 Pass 1 IDiag 1: + E= -668.917824434593 Delta-E= -0.000000021635 Rises=F Damp=F + DIIS: error= 1.29D-06 at cycle 18 NSaved= 18. + NSaved=18 IEnMin=18 EnMin= -668.917824434593 IErMin=18 ErrMin= 1.29D-06 + ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.04D-10 BMatP= 9.17D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.339D-04-0.202D-03-0.269D-03-0.855D-07 0.137D-02 0.549D-03 + Coeff-Com: -0.544D-02-0.749D-02 0.211D-01 0.263D-01-0.505D-01-0.201D-01 + Coeff-Com: 0.417D-01 0.485D-01-0.661D-01-0.508D-01 0.538D-01 0.101D+01 + Coeff: 0.339D-04-0.202D-03-0.269D-03-0.855D-07 0.137D-02 0.549D-03 + Coeff: -0.544D-02-0.749D-02 0.211D-01 0.263D-01-0.505D-01-0.201D-01 + Coeff: 0.417D-01 0.485D-01-0.661D-01-0.508D-01 0.538D-01 0.101D+01 + Gap= 0.333 Goal= 0.100 Shift= 0.000 + Gap= 0.236 Goal= 0.100 Shift= 0.000 + RMSDP=2.24D-06 MaxDP=1.68D-04 DE=-2.16D-08 OVMax= 4.16D-04 + + Cycle 19 Pass 1 IDiag 1: + E= -668.917824436423 Delta-E= -0.000000001830 Rises=F Damp=F + DIIS: error= 7.50D-07 at cycle 19 NSaved= 19. + NSaved=19 IEnMin=19 EnMin= -668.917824436423 IErMin=19 ErrMin= 7.50D-07 + ErrMax= 7.50D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.10D-10 BMatP= 3.04D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.818D-05 0.120D-03 0.598D-04-0.683D-03-0.368D-03 0.179D-02 + Coeff-Com: 0.262D-02-0.369D-02-0.122D-01 0.129D-01 0.219D-01-0.199D-01 + Coeff-Com: -0.138D-01 0.250D-01 0.527D-03-0.342D-01-0.132D+00 0.965D-01 + Coeff-Com: 0.106D+01 + Coeff: -0.818D-05 0.120D-03 0.598D-04-0.683D-03-0.368D-03 0.179D-02 + Coeff: 0.262D-02-0.369D-02-0.122D-01 0.129D-01 0.219D-01-0.199D-01 + Coeff: -0.138D-01 0.250D-01 0.527D-03-0.342D-01-0.132D+00 0.965D-01 + Coeff: 0.106D+01 + Gap= 0.333 Goal= 0.100 Shift= 0.000 + Gap= 0.236 Goal= 0.100 Shift= 0.000 + RMSDP=2.83D-07 MaxDP=1.89D-05 DE=-1.83D-09 OVMax= 4.81D-05 + + Cycle 20 Pass 1 IDiag 1: + E= -668.917824436568 Delta-E= -0.000000000145 Rises=F Damp=F + DIIS: error= 2.44D-07 at cycle 20 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -668.917824436568 IErMin=20 ErrMin= 2.44D-07 + ErrMax= 2.44D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.33D-11 BMatP= 1.10D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.717D-05 0.697D-04 0.513D-04-0.245D-03-0.299D-03 0.576D-03 + Coeff-Com: 0.160D-02-0.168D-03-0.758D-02 0.122D-02 0.144D-01-0.475D-02 + Coeff-Com: -0.117D-01-0.964D-03 0.184D-01 0.845D-03-0.592D-01-0.109D+00 + Coeff-Com: 0.391D+00 0.766D+00 + Coeff: -0.717D-05 0.697D-04 0.513D-04-0.245D-03-0.299D-03 0.576D-03 + Coeff: 0.160D-02-0.168D-03-0.758D-02 0.122D-02 0.144D-01-0.475D-02 + Coeff: -0.117D-01-0.964D-03 0.184D-01 0.845D-03-0.592D-01-0.109D+00 + Coeff: 0.391D+00 0.766D+00 + Gap= 0.333 Goal= 0.100 Shift= 0.000 + Gap= 0.236 Goal= 0.100 Shift= 0.000 + RMSDP=6.68D-08 MaxDP=2.63D-06 DE=-1.45D-10 OVMax= 9.92D-06 + + Cycle 21 Pass 1 IDiag 1: + E= -668.917824436579 Delta-E= -0.000000000011 Rises=F Damp=F + DIIS: error= 1.50D-07 at cycle 21 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -668.917824436579 IErMin=20 ErrMin= 1.50D-07 + ErrMax= 1.50D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.04D-12 BMatP= 2.33D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.112D-04-0.115D-05 0.973D-04 0.167D-04-0.281D-03-0.252D-03 + Coeff-Com: 0.819D-03 0.122D-02-0.260D-02-0.192D-02 0.355D-02 0.112D-02 + Coeff-Com: -0.428D-02-0.176D-04 0.584D-02 0.216D-01-0.414D-01-0.153D+00 + Coeff-Com: 0.392D-01 0.113D+01 + Coeff: -0.112D-04-0.115D-05 0.973D-04 0.167D-04-0.281D-03-0.252D-03 + Coeff: 0.819D-03 0.122D-02-0.260D-02-0.192D-02 0.355D-02 0.112D-02 + Coeff: -0.428D-02-0.176D-04 0.584D-02 0.216D-01-0.414D-01-0.153D+00 + Coeff: 0.392D-01 0.113D+01 + Gap= 0.333 Goal= 0.100 Shift= 0.000 + Gap= 0.236 Goal= 0.100 Shift= 0.000 + RMSDP=3.51D-08 MaxDP=2.23D-06 DE=-1.11D-11 OVMax= 5.68D-06 + + Cycle 22 Pass 1 IDiag 1: + E= -668.917824436582 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 4.71D-08 at cycle 22 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -668.917824436582 IErMin=20 ErrMin= 4.71D-08 + ErrMax= 4.71D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.37D-13 BMatP= 2.04D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.217D-06-0.681D-05 0.356D-05 0.870D-05-0.264D-04-0.773D-04 + Coeff-Com: 0.201D-03 0.253D-03-0.448D-03-0.226D-03 0.692D-03 0.884D-03 + Coeff-Com: -0.214D-02-0.113D-02 0.424D-02 0.155D-01-0.261D-01-0.133D+00 + Coeff-Com: -0.667D-01 0.121D+01 + Coeff: -0.217D-06-0.681D-05 0.356D-05 0.870D-05-0.264D-04-0.773D-04 + Coeff: 0.201D-03 0.253D-03-0.448D-03-0.226D-03 0.692D-03 0.884D-03 + Coeff: -0.214D-02-0.113D-02 0.424D-02 0.155D-01-0.261D-01-0.133D+00 + Coeff: -0.667D-01 0.121D+01 + Gap= 0.333 Goal= 0.100 Shift= 0.000 + Gap= 0.236 Goal= 0.100 Shift= 0.000 + RMSDP=1.42D-08 MaxDP=7.31D-07 DE=-2.73D-12 OVMax= 2.01D-06 + + Cycle 23 Pass 1 IDiag 1: + E= -668.917824436577 Delta-E= 0.000000000005 Rises=F Damp=F + DIIS: error= 1.59D-08 at cycle 23 NSaved= 20. + NSaved=20 IEnMin=19 EnMin= -668.917824436582 IErMin=20 ErrMin= 1.59D-08 + ErrMax= 1.59D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.60D-14 BMatP= 3.37D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.414D-05 0.393D-05 0.128D-04-0.644D-06-0.671D-04-0.246D-04 + Coeff-Com: 0.256D-03 0.410D-04-0.383D-03 0.178D-05 0.666D-03-0.310D-03 + Coeff-Com: -0.761D-03-0.164D-02 0.663D-02 0.237D-01-0.299D-01-0.151D+00 + Coeff-Com: 0.610D-01 0.109D+01 + Coeff: -0.414D-05 0.393D-05 0.128D-04-0.644D-06-0.671D-04-0.246D-04 + Coeff: 0.256D-03 0.410D-04-0.383D-03 0.178D-05 0.666D-03-0.310D-03 + Coeff: -0.761D-03-0.164D-02 0.663D-02 0.237D-01-0.299D-01-0.151D+00 + Coeff: 0.610D-01 0.109D+01 + Gap= 0.333 Goal= 0.100 Shift= 0.000 + Gap= 0.236 Goal= 0.100 Shift= 0.000 + RMSDP=4.41D-09 MaxDP=1.89D-07 DE= 5.00D-12 OVMax= 4.21D-07 + + SCF Done: E(UwB97XD) = -668.917824437 A.U. after 23 cycles + NFock= 23 Conv=0.44D-08 -V/T= 2.0059 + = 0.0000 = 0.0000 = 3.0000 =12.0296 S= 3.0042 + = 0.000000000000E+00 + KE= 6.650133436452D+02 PE=-2.332932916958D+03 EE= 6.189208453647D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 12.0296, after 12.0002 + Leave Link 502 at Sun Aug 11 02:07:37 2024, MaxMem= 4294967296 cpu: 1434.3 + (Enter /usr/local/g09/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Sun Aug 11 02:07:37 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2725 LenP2D= 7930. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + Leave Link 701 at Sun Aug 11 02:07:37 2024, MaxMem= 4294967296 cpu: 1.8 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Aug 11 02:07:37 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/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=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 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= 2527 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 Sun Aug 11 02:07:44 2024, MaxMem= 4294967296 cpu: 113.4 + (Enter /usr/local/g09/l716.exe) + Dipole = 5.34155276D-01-1.29873878D-01 1.45684914D-01 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 16 -0.034629385 -0.001293334 -0.029989440 + 2 6 0.018620229 0.029006329 0.036990449 + 3 6 0.009769879 -0.026167915 -0.074394950 + 4 6 0.022520261 0.006206060 0.019289800 + 5 6 0.029918198 -0.007062080 -0.007472373 + 6 6 -0.024920681 0.009031540 0.049847682 + 7 6 -0.045951140 -0.017713178 -0.051419122 + 8 6 0.013972002 0.008425734 0.044543631 + 9 1 -0.000014283 0.000015758 -0.000008868 + 10 1 0.015510085 -0.015914775 -0.001727284 + 11 1 0.002674486 -0.001558987 0.002087695 + 12 1 -0.005687367 0.011083538 0.001419758 + 13 1 -0.004451011 0.007716532 -0.000864989 + 14 1 0.002972986 -0.002271864 0.005530140 + 15 1 -0.003384121 -0.000793538 0.002181864 + 16 1 0.003079864 0.001290181 0.003986006 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.074394950 RMS 0.022469185 + Leave Link 716 at Sun Aug 11 02:07:44 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.045836189 RMS 0.012495281 + Search for a local minimum. + Step number 77 out of a maximum of 84 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .12495D-01 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 46 47 48 50 51 + 52 53 54 55 56 + 57 58 59 60 61 + 62 63 64 65 66 + 67 68 69 70 71 + 72 73 74 75 77 + 76 + ITU= 0 0 0 1 0 1 -1 1 1 0 0 0 0 0 -1 -1 0 1 0 0 + ITU= 1 1 -1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 -1 1 + ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 -1 0 0 + ITU= -1 0 0 0 1 0 0 1 0 0 0 0 0 0 1 + Use linear search instead of GDIIS. + Energy rises -- skip Quadratic/GDIIS search. + Quartic linear search produced a step of -0.99917. + Iteration 1 RMS(Cart)= 0.18603161 RMS(Int)= 0.01452644 + Iteration 2 RMS(Cart)= 0.02214305 RMS(Int)= 0.00010280 + Iteration 3 RMS(Cart)= 0.00014626 RMS(Int)= 0.00000066 + Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000066 + ITry= 1 IFail=0 DXMaxC= 1.15D+00 DCOld= 1.00D+10 DXMaxT= 3.83D-01 DXLimC= 3.00D+00 Rises=T + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 3.24264 0.04584 0.19543 0.00000 0.19543 3.43807 + R2 9.39621 0.00002 0.08402 0.00000 0.08402 9.48023 + R3 2.86665 -0.00940 -0.05282 0.00000 -0.05282 2.81382 + R4 2.03967 0.02167 0.06361 0.00000 0.06361 2.10328 + R5 2.08764 0.00108 -0.00686 0.00000 -0.00686 2.08078 + R6 2.67482 0.03374 0.12422 0.00000 0.12422 2.79904 + R7 3.05310 -0.04374 -0.24625 0.00000 -0.24625 2.80686 + R8 2.79427 -0.00471 -0.00568 0.00000 -0.00568 2.78858 + R9 2.04887 0.01251 0.03206 0.00000 0.03206 2.08093 + R10 2.93203 -0.03241 -0.12277 0.00000 -0.12277 2.80925 + R11 2.10283 -0.00725 -0.02402 0.00000 -0.02402 2.07881 + R12 2.52757 0.04007 0.12439 0.00000 0.12439 2.65196 + R13 2.05863 0.00174 0.00811 0.00000 0.00811 2.06674 + R14 2.78625 -0.04150 -0.16020 0.00000 -0.16020 2.62605 + R15 2.08321 -0.00372 -0.01576 0.00000 -0.01576 2.06746 + R16 2.07589 -0.00506 -0.00888 0.00000 -0.00888 2.06702 + A1 1.68259 0.00013 0.04968 0.00000 0.04968 1.73226 + A2 1.98466 0.00206 0.00837 0.00000 0.00837 1.99303 + A3 1.83812 0.00292 -0.03636 0.00000 -0.03636 1.80176 + A4 1.86972 0.00179 0.03109 0.00000 0.03109 1.90081 + A5 2.00046 -0.00595 -0.04692 0.00000 -0.04692 1.95354 + A6 1.92350 -0.00019 0.02891 0.00000 0.02891 1.95241 + A7 1.83668 -0.00028 0.01474 0.00000 0.01474 1.85142 + A8 2.26835 -0.01213 -0.13652 0.00000 -0.13652 2.13183 + A9 1.97757 0.01032 0.12077 0.00000 0.12077 2.09834 + A10 1.95631 0.00161 0.01805 0.00000 0.01805 1.97436 + A11 1.99783 0.00193 -0.03238 0.00000 -0.03238 1.96545 + A12 2.09002 -0.00308 -0.02439 0.00000 -0.02439 2.06563 + A13 2.03228 0.00167 0.03399 0.00000 0.03399 2.06627 + A14 2.04422 -0.01716 -0.07613 0.00000 -0.07613 1.96809 + A15 2.07407 0.00476 0.00322 0.00000 0.00322 2.07729 + A16 1.96576 0.00989 0.10378 0.00000 0.10378 2.06954 + A17 2.01654 0.01069 0.05233 0.00000 0.05233 2.06887 + A18 2.15422 -0.01026 -0.04325 0.00000 -0.04325 2.11097 + A19 2.10636 -0.00009 -0.00519 0.00000 -0.00519 2.10118 + A20 2.18568 -0.00456 -0.05023 0.00000 -0.05023 2.13544 + A21 2.06516 0.00413 0.00690 0.00000 0.00690 2.07206 + A22 2.02809 0.00054 0.04451 0.00000 0.04451 2.07260 + A23 2.03116 0.00574 0.05100 0.00000 0.05100 2.08216 + A24 2.10163 -0.00163 -0.01107 0.00000 -0.01106 2.09056 + A25 2.15040 -0.00411 -0.04051 0.00000 -0.04051 2.10988 + D1 -0.54196 -0.00214 0.09221 0.00000 0.09221 -0.44975 + D2 -2.74633 0.00193 0.17162 0.00000 0.17162 -2.57471 + D3 1.58762 0.00021 0.15887 0.00000 0.15887 1.74649 + D4 2.35599 0.00049 0.03550 0.00000 0.03549 2.39148 + D5 -1.24733 0.00143 0.05284 0.00000 0.05284 -1.19448 + D6 -1.81117 0.00138 -0.04140 0.00000 -0.04140 -1.85258 + D7 0.86869 0.00232 -0.02405 0.00000 -0.02405 0.84464 + D8 0.25647 -0.00309 -0.03388 0.00000 -0.03388 0.22259 + D9 2.93634 -0.00215 -0.01654 0.00000 -0.01653 2.91980 + D10 1.86973 -0.00236 0.00117 0.00000 0.00117 1.87090 + D11 -1.87506 -0.00082 -0.02229 0.00000 -0.02229 -1.89735 + D12 -0.81454 -0.00516 -0.04039 0.00000 -0.04038 -0.85493 + D13 1.72386 -0.00362 -0.06385 0.00000 -0.06385 1.66001 + D14 -2.29473 0.00152 0.01855 0.00000 0.01856 -2.27618 + D15 0.84494 0.00229 0.05658 0.00000 0.05658 0.90152 + D16 0.46949 -0.00202 -0.01100 0.00000 -0.01100 0.45849 + D17 -2.67402 -0.00125 0.02702 0.00000 0.02702 -2.64700 + D18 0.86264 -0.00248 0.02481 0.00000 0.02481 0.88746 + D19 -1.59575 -0.00234 -0.05954 0.00000 -0.05953 -1.65528 + D20 -1.69653 -0.00225 0.06930 0.00000 0.06930 -1.62723 + D21 2.12827 -0.00211 -0.01505 0.00000 -0.01505 2.11322 + D22 -0.48488 -0.00081 -0.03990 0.00000 -0.03990 -0.52477 + D23 2.53916 0.00253 0.00723 0.00000 0.00723 2.54639 + D24 2.01430 -0.00206 0.00656 0.00000 0.00656 2.02086 + D25 -1.24485 0.00128 0.05369 0.00000 0.05369 -1.19116 + D26 0.13789 -0.00025 -0.01029 0.00000 -0.01029 0.12760 + D27 -3.10670 0.00121 0.00742 0.00000 0.00742 -3.09928 + D28 -2.88963 -0.00273 -0.05434 0.00000 -0.05434 -2.94397 + D29 0.14897 -0.00126 -0.03663 0.00000 -0.03663 0.11234 + D30 -0.13361 0.00198 0.03947 0.00000 0.03947 -0.09415 + D31 3.00996 0.00118 0.00097 0.00000 0.00097 3.01093 + D32 3.10902 0.00034 0.02374 0.00000 0.02374 3.13276 + D33 -0.03060 -0.00046 -0.01475 0.00000 -0.01475 -0.04535 + Item Value Threshold Converged? + Maximum Force 0.045836 0.000450 NO + RMS Force 0.012495 0.000300 NO + Maximum Displacement 1.151160 0.001800 NO + RMS Displacement 0.198533 0.001200 NO + Predicted change in Energy=-4.438988D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Aug 11 02:07:44 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 -2.889960 -1.572651 -0.909020 + 2 6 0 -1.432697 -1.488338 0.176936 + 3 6 0 -0.617677 -0.253463 0.009667 + 4 6 0 -0.075100 0.495427 1.166688 + 5 6 0 1.383322 0.328391 1.317222 + 6 6 0 2.125851 0.594414 0.057125 + 7 6 0 1.488728 0.330179 -1.165031 + 8 6 0 0.147978 -0.026834 -1.242771 + 9 1 0 -3.645312 3.334547 -1.627577 + 10 1 0 -0.860347 -2.403888 -0.093183 + 11 1 0 -1.756498 -1.627796 1.220069 + 12 1 0 -0.517984 1.473657 1.410659 + 13 1 0 1.764174 -0.446543 1.998805 + 14 1 0 3.120747 1.048241 0.075629 + 15 1 0 2.046303 0.486730 -2.093228 + 16 1 0 -0.356023 -0.109102 -2.210063 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 S 0.000000 + 2 C 1.819347 0.000000 + 3 C 2.783435 1.489011 0.000000 + 4 C 4.063120 2.599616 1.481190 0.000000 + 5 C 5.179869 3.539875 2.460132 1.475654 0.000000 + 6 C 5.548690 4.124981 2.871949 2.466802 1.486594 + 7 C 4.781131 3.693589 2.481430 2.812432 2.484490 + 8 C 3.424910 2.578778 1.485325 2.475482 2.864581 + 9 H 5.016720 5.604655 4.972017 5.349293 6.557131 + 10 H 2.340059 1.113005 2.166517 3.257287 3.806395 + 11 H 2.412632 1.101100 2.156566 2.708879 3.700618 + 12 H 4.504128 3.336493 2.226131 1.101182 2.221559 + 13 H 5.602189 3.824203 3.109207 2.227702 1.100058 + 14 H 6.630777 5.213286 3.959116 3.421908 2.253527 + 15 H 5.478147 4.599780 3.473736 3.889406 3.477899 + 16 H 3.202425 2.959609 2.239755 3.441921 3.957077 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.403357 0.000000 + 8 C 2.446970 1.389645 0.000000 + 9 H 6.607033 5.966452 5.082913 0.000000 + 10 H 4.234358 3.760603 2.826422 6.560491 0.000000 + 11 H 4.622043 4.478153 3.500813 6.025077 1.769191 + 12 H 3.097577 3.459568 3.120204 4.740672 4.173022 + 13 H 2.232604 3.269408 3.646377 7.530593 3.885322 + 14 H 1.093673 2.172173 3.425102 7.342184 5.272078 + 15 H 2.154517 1.094051 2.142583 6.381331 4.561191 + 16 H 3.434353 2.165218 1.093818 4.797649 3.162526 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 3.345034 0.000000 + 13 H 3.794327 3.039955 0.000000 + 14 H 5.679651 3.899186 2.788060 0.000000 + 15 H 5.469044 4.452731 4.206582 2.484686 0.000000 + 16 H 4.004194 3.954869 4.724794 4.318769 2.477870 + 16 + 16 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C7H8S(7) + Framework group C1[X(C7H8S)] + Deg. of freedom 42 + Full point group C1 NOp 1 + Rotational constants (GHZ): 3.6870854 0.9256736 0.8388269 + Leave Link 202 at Sun Aug 11 02:07:44 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2SVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 156 basis functions, 268 primitive gaussians, 164 cartesian basis functions + 36 alpha electrons 30 beta electrons + nuclear repulsion energy 380.4740643129 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 300590 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 16 NActive= 16 NUniq= 16 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 off. + R6Disp: Grimme-D2 Dispersion energy= -0.0071839955 Hartrees. + Nuclear repulsion after empirical dispersion term = 380.4668803174 Hartrees. + Leave Link 301 at Sun Aug 11 02:07:44 2024, MaxMem= 4294967296 cpu: 0.7 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2724 LenP2D= 7944. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 156 RedAO= T EigKep= 1.07D-03 NBF= 156 + NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 300590 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 164 164 164 164 164 MxSgAt= 16 MxSgA2= 16. + Leave Link 302 at Sun Aug 11 02:07:44 2024, MaxMem= 4294967296 cpu: 3.1 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Aug 11 02:07:44 2024, MaxMem= 4294967296 cpu: 0.4 + (Enter /usr/local/g09/l401.exe) + Lowest energy guess from the checkpoint file: "check.chk" + B after Tr= -0.000006 0.000074 -0.000049 + Rot= 1.000000 0.000136 0.000050 0.000108 Ang= 0.02 deg. + Guess basis will be translated and rotated to current coordinates. + B after Tr= -0.020069 -0.032763 0.064103 + Rot= 0.999782 -0.015193 -0.014310 0.000226 Ang= -2.39 deg. + Guess basis will be translated and rotated to current coordinates. + CkInt1: FT= 8.35D-04 + Max alpha theta= 8.765 degrees. + Max beta theta= 11.743 degrees. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 3.0000 =12.0260 S= 3.0037 + Leave Link 401 at Sun Aug 11 02:07:44 2024, MaxMem= 4294967296 cpu: 2.3 + (Enter /usr/local/g09/l502.exe) + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 10. + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=302289774. + IVT= 90270 IEndB= 90270 NGot= 4294967296 MDV= 3994923503 + LenX= 3994923503 LenY= 3994896166 + 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. + Level shift goal 0.100 maximum shift 0.100. + No special actions if energy rises. + Dynamic level shift is on during FON iterations. + 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -668.943627369283 + DIIS: error= 1.03D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -668.943627369283 IErMin= 1 ErrMin= 1.03D-06 + ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.55D-10 BMatP= 9.55D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 79.052 Goal= 0.100 Shift= 0.000 + Gap= 76.921 Goal= 0.100 Shift= 0.000 + RMSDP=1.86D-07 MaxDP=3.26D-06 OVMax= 8.14D-06 + + Cycle 2 Pass 1 IDiag 1: + E= -668.943627369592 Delta-E= -0.000000000309 Rises=F Damp=F + DIIS: error= 2.50D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -668.943627369592 IErMin= 2 ErrMin= 2.50D-07 + ErrMax= 2.50D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.45D-11 BMatP= 9.55D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.821D-02 0.101D+01 + Coeff: -0.821D-02 0.101D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=7.18D-08 MaxDP=2.00D-06 DE=-3.09D-10 OVMax= 4.55D-06 + + Cycle 3 Pass 1 IDiag 1: + E= -668.943627369626 Delta-E= -0.000000000034 Rises=F Damp=F + DIIS: error= 2.15D-07 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -668.943627369626 IErMin= 3 ErrMin= 2.15D-07 + ErrMax= 2.15D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.54D-11 BMatP= 6.45D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.634D-01 0.471D+00 0.593D+00 + Coeff: -0.634D-01 0.471D+00 0.593D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=3.27D-08 MaxDP=8.32D-07 DE=-3.43D-11 OVMax= 2.68D-06 + + Cycle 4 Pass 1 IDiag 1: + E= -668.943627369649 Delta-E= -0.000000000023 Rises=F Damp=F + DIIS: error= 8.38D-08 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -668.943627369649 IErMin= 4 ErrMin= 8.38D-08 + ErrMax= 8.38D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.82D-12 BMatP= 4.54D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.728D-03-0.157D+00 0.830D-02 0.115D+01 + Coeff: 0.728D-03-0.157D+00 0.830D-02 0.115D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.40D-08 MaxDP=7.69D-07 DE=-2.30D-11 OVMax= 1.87D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -668.943627369642 Delta-E= 0.000000000007 Rises=F Damp=F + DIIS: error= 6.71D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 4 EnMin= -668.943627369649 IErMin= 5 ErrMin= 6.71D-08 + ErrMax= 6.71D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.29D-12 BMatP= 3.82D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.124D-01-0.139D+00-0.111D+00 0.337D+00 0.900D+00 + Coeff: 0.124D-01-0.139D+00-0.111D+00 0.337D+00 0.900D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.27D-08 MaxDP=4.32D-07 DE= 6.59D-12 OVMax= 1.41D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -668.943627369642 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 3.84D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 4 EnMin= -668.943627369649 IErMin= 6 ErrMin= 3.84D-08 + ErrMax= 3.84D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.03D-13 BMatP= 1.29D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.534D-03 0.601D-01 0.473D-02-0.423D+00 0.336D-02 0.136D+01 + Coeff: -0.534D-03 0.601D-01 0.473D-02-0.423D+00 0.336D-02 0.136D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.24D-08 MaxDP=4.91D-07 DE=-2.27D-13 OVMax= 1.29D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -668.943627369640 Delta-E= 0.000000000002 Rises=F Damp=F + DIIS: error= 2.32D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 4 EnMin= -668.943627369649 IErMin= 7 ErrMin= 2.32D-08 + ErrMax= 2.32D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.05D-13 BMatP= 4.03D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.283D-02 0.363D-01 0.283D-01-0.108D+00-0.198D+00 0.377D-01 + Coeff-Com: 0.121D+01 + Coeff: -0.283D-02 0.363D-01 0.283D-01-0.108D+00-0.198D+00 0.377D-01 + Coeff: 0.121D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=7.01D-09 MaxDP=2.80D-07 DE= 2.27D-12 OVMax= 6.99D-07 + + SCF Done: E(UwB97XD) = -668.943627370 A.U. after 7 cycles + NFock= 7 Conv=0.70D-08 -V/T= 2.0059 + = 0.0000 = 0.0000 = 3.0000 =12.0260 S= 3.0037 + = 0.000000000000E+00 + KE= 6.650254007728D+02 PE=-2.333716624369D+03 EE= 6.192807159096D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 12.0260, after 12.0001 + Leave Link 502 at Sun Aug 11 02:08:13 2024, MaxMem= 4294967296 cpu: 450.7 + (Enter /usr/local/g09/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Sun Aug 11 02:08:13 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2724 LenP2D= 7944. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + Leave Link 701 at Sun Aug 11 02:08:13 2024, MaxMem= 4294967296 cpu: 1.7 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Aug 11 02:08:13 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/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=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 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= 2527 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 Sun Aug 11 02:08:20 2024, MaxMem= 4294967296 cpu: 114.4 + (Enter /usr/local/g09/l716.exe) + Dipole = 6.04276347D-01-4.91284135D-02 1.12734893D-01 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 16 -0.000008773 -0.000005080 -0.000004021 + 2 6 -0.000011333 0.000003462 -0.000021598 + 3 6 -0.000011192 0.000020823 -0.000035982 + 4 6 0.000049730 0.000020469 0.000020580 + 5 6 -0.000012716 0.000003219 0.000007708 + 6 6 0.000026543 -0.000006529 0.000007393 + 7 6 -0.000040861 0.000003696 -0.000014668 + 8 6 0.000002198 -0.000023971 -0.000005039 + 9 1 0.000006600 -0.000004806 0.000004790 + 10 1 0.000008767 -0.000017614 -0.000003459 + 11 1 -0.000000903 0.000004464 0.000005931 + 12 1 -0.000020009 0.000003607 0.000012123 + 13 1 0.000008513 -0.000003510 0.000008511 + 14 1 -0.000003488 0.000010455 0.000010932 + 15 1 0.000008438 -0.000011566 0.000000557 + 16 1 -0.000001512 0.000002881 0.000006241 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000049730 RMS 0.000015268 + Leave Link 716 at Sun Aug 11 02:08:20 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000062292 RMS 0.000012811 + Search for a local minimum. + Step number 78 out of a maximum of 84 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .12811D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 46 47 48 50 51 + 52 53 54 55 56 + 57 58 59 60 61 + 62 63 64 65 66 + 67 68 69 70 71 + 72 73 74 75 78 + ITU= 0 0 0 0 1 0 1 -1 1 1 0 0 0 0 0 -1 -1 0 1 0 + ITU= 0 1 1 -1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 -1 + ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 -1 0 + ITU= 0 -1 0 0 0 1 0 0 1 0 0 0 0 0 0 + Use linear search instead of GDIIS. + Eigenvalues --- -0.00099 0.00000 0.00000 0.00017 0.00043 + Eigenvalues --- 0.00422 0.00561 0.00901 0.01097 0.01790 + Eigenvalues --- 0.01889 0.02314 0.02828 0.03379 0.04428 + Eigenvalues --- 0.07910 0.08084 0.09120 0.10058 0.10261 + Eigenvalues --- 0.10969 0.11285 0.11768 0.13024 0.14481 + Eigenvalues --- 0.14771 0.17498 0.18350 0.23513 0.24353 + Eigenvalues --- 0.27929 0.33231 0.34038 0.34518 0.35913 + Eigenvalues --- 0.38085 0.38223 0.38465 0.38590 0.39091 + Eigenvalues --- 0.39968 0.47596 + Eigenvalue 1 is -9.86D-04 should be greater than 0.000000 Eigenvector: + D3 D25 D2 D14 D1 + 1 -0.26827 -0.26632 -0.26514 -0.26194 -0.26083 + D11 D15 D7 D10 D23 + 1 0.25931 -0.24434 0.22777 0.22701 -0.21929 + RFO step: Lambda=-9.85952799D-04 EMin=-9.85520665D-04 + I= 1 Eig= -9.86D-04 Dot1= 1.23D-05 + I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F + Mixed 1 eigenvectors in step. Raw Step.Grad= 1.23D-05. + RFO eigenvector is Hessian eigenvector with negative curvature. + Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.89D-06. + Quartic linear search produced a step of -0.01085. + Iteration 1 RMS(Cart)= 0.11099745 RMS(Int)= 0.00571832 + Iteration 2 RMS(Cart)= 0.01122522 RMS(Int)= 0.00039232 + Iteration 3 RMS(Cart)= 0.00005121 RMS(Int)= 0.00039015 + Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00039015 + ITry= 1 IFail=0 DXMaxC= 4.12D-01 DCOld= 1.00D+10 DXMaxT= 3.83D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 3.43807 0.00000 0.00000 0.00572 0.00572 3.44379 + R2 9.48023 -0.00001 0.00000 -0.09460 -0.09460 9.38563 + R3 2.81382 0.00002 0.00000 0.01278 0.01278 2.82661 + R4 2.10328 0.00002 0.00000 0.01323 0.01323 2.11650 + R5 2.08078 0.00001 0.00000 0.00540 0.00540 2.08618 + R6 2.79904 0.00005 0.00000 0.02139 0.02130 2.82034 + R7 2.80686 -0.00002 0.00000 -0.03098 -0.03120 2.77566 + R8 2.78858 0.00000 0.00000 0.00759 0.00763 2.79621 + R9 2.08093 0.00001 0.00000 0.00730 0.00730 2.08824 + R10 2.80925 0.00001 0.00000 -0.00873 -0.00850 2.80075 + R11 2.07881 0.00001 0.00000 0.00030 0.00030 2.07911 + R12 2.65196 0.00004 0.00000 0.04138 0.04151 2.69347 + R13 2.06674 0.00000 0.00000 0.00201 0.00201 2.06875 + R14 2.62605 -0.00001 0.00000 -0.04255 -0.04263 2.58342 + R15 2.06746 0.00000 0.00000 0.00065 0.00065 2.06810 + R16 2.06702 0.00000 0.00000 0.00062 0.00062 2.06763 + A1 1.73226 -0.00006 0.00000 -0.03043 -0.03043 1.70183 + A2 1.99303 -0.00001 0.00000 -0.00062 -0.00059 1.99244 + A3 1.80176 0.00001 0.00000 0.01240 0.01238 1.81413 + A4 1.90081 0.00000 0.00000 0.02379 0.02380 1.92461 + A5 1.95354 0.00001 0.00000 -0.00441 -0.00450 1.94904 + A6 1.95241 0.00000 0.00000 -0.01740 -0.01747 1.93494 + A7 1.85142 0.00000 0.00000 -0.01181 -0.01207 1.83935 + A8 2.13183 0.00002 0.00000 -0.00465 -0.00504 2.12679 + A9 2.09834 -0.00002 0.00000 0.01340 0.01331 2.11165 + A10 1.97436 0.00001 0.00000 0.01600 0.01444 1.98880 + A11 1.96545 0.00000 0.00000 0.01111 0.00993 1.97538 + A12 2.06563 -0.00001 0.00000 -0.01426 -0.01387 2.05176 + A13 2.06627 0.00001 0.00000 0.01274 0.01327 2.07953 + A14 1.96809 -0.00001 0.00000 -0.01309 -0.01334 1.95475 + A15 2.07729 0.00001 0.00000 -0.00623 -0.00654 2.07075 + A16 2.06954 0.00000 0.00000 0.00294 0.00284 2.07238 + A17 2.06887 0.00000 0.00000 -0.00862 -0.00960 2.05927 + A18 2.11097 -0.00001 0.00000 -0.00209 -0.00274 2.10823 + A19 2.10118 0.00001 0.00000 0.00616 0.00536 2.10654 + A20 2.13544 0.00001 0.00000 0.00083 0.00017 2.13561 + A21 2.07206 -0.00001 0.00000 -0.00723 -0.00697 2.06510 + A22 2.07260 0.00000 0.00000 0.00769 0.00794 2.08054 + A23 2.08216 -0.00001 0.00000 0.02102 0.02008 2.10225 + A24 2.09056 0.00000 0.00000 -0.02063 -0.02018 2.07038 + A25 2.10988 0.00001 0.00000 -0.00073 -0.00030 2.10959 + D1 -0.44975 0.00000 0.00000 -0.15650 -0.15650 -0.60625 + D2 -2.57471 0.00000 0.00000 -0.15909 -0.15902 -2.73373 + D3 1.74649 -0.00001 0.00000 -0.16096 -0.16102 1.58547 + D4 2.39148 -0.00001 0.00000 0.05390 0.05412 2.44560 + D5 -1.19448 -0.00001 0.00000 0.12422 0.12398 -1.07050 + D6 -1.85258 0.00000 0.00000 0.06634 0.06649 -1.78609 + D7 0.84464 0.00000 0.00000 0.13666 0.13635 0.98099 + D8 0.22259 0.00000 0.00000 0.03642 0.03674 0.25933 + D9 2.91980 0.00000 0.00000 0.10675 0.10661 3.02641 + D10 1.87090 -0.00001 0.00000 0.13621 0.13614 2.00704 + D11 -1.89735 0.00000 0.00000 0.15559 0.15536 -1.74200 + D12 -0.85493 0.00000 0.00000 0.07057 0.07064 -0.78429 + D13 1.66001 0.00001 0.00000 0.08995 0.08985 1.74986 + D14 -2.27618 -0.00001 0.00000 -0.15717 -0.15782 -2.43400 + D15 0.90152 0.00000 0.00000 -0.14660 -0.14704 0.75448 + D16 0.45849 -0.00001 0.00000 -0.09771 -0.09780 0.36069 + D17 -2.64700 0.00000 0.00000 -0.08715 -0.08702 -2.73402 + D18 0.88746 -0.00001 0.00000 0.00105 0.00104 0.88850 + D19 -1.65528 0.00000 0.00000 0.02599 0.02614 -1.62914 + D20 -1.62723 -0.00001 0.00000 -0.00778 -0.00788 -1.63511 + D21 2.11322 -0.00001 0.00000 0.01717 0.01722 2.13044 + D22 -0.52477 0.00000 0.00000 -0.05796 -0.05744 -0.58222 + D23 2.54639 0.00000 0.00000 -0.13157 -0.13091 2.41548 + D24 2.02086 0.00000 0.00000 -0.08618 -0.08609 1.93478 + D25 -1.19116 0.00000 0.00000 -0.15979 -0.15955 -1.35071 + D26 0.12760 0.00000 0.00000 0.03726 0.03766 0.16526 + D27 -3.09928 0.00001 0.00000 0.05563 0.05564 -3.04364 + D28 -2.94397 0.00001 0.00000 0.11079 0.11138 -2.83259 + D29 0.11234 0.00001 0.00000 0.12915 0.12937 0.24171 + D30 -0.09415 0.00000 0.00000 0.04441 0.04447 -0.04968 + D31 3.01093 -0.00001 0.00000 0.03331 0.03304 3.04397 + D32 3.13276 0.00000 0.00000 0.02674 0.02703 -3.12340 + D33 -0.04535 -0.00001 0.00000 0.01564 0.01560 -0.02975 + Item Value Threshold Converged? + Maximum Force 0.000062 0.000450 YES + RMS Force 0.000013 0.000300 YES + Maximum Displacement 0.412433 0.001800 NO + RMS Displacement 0.107392 0.001200 NO + Predicted change in Energy=-1.899074D-04 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Aug 11 02:08:20 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 -2.846022 -1.539485 -1.058181 + 2 6 0 -1.494219 -1.470934 0.162059 + 3 6 0 -0.579566 -0.298938 -0.002804 + 4 6 0 -0.044869 0.454005 1.169636 + 5 6 0 1.423754 0.343320 1.312384 + 6 6 0 2.129990 0.662993 0.049194 + 7 6 0 1.493700 0.317935 -1.178657 + 8 6 0 0.197813 -0.113811 -1.235212 + 9 1 0 -3.587870 3.353278 -1.480370 + 10 1 0 -0.953007 -2.441153 0.020019 + 11 1 0 -1.901948 -1.510318 1.187206 + 12 1 0 -0.541481 1.404409 1.436542 + 13 1 0 1.832597 -0.444757 1.962197 + 14 1 0 3.043336 1.266491 0.055005 + 15 1 0 2.048593 0.465381 -2.110348 + 16 1 0 -0.295291 -0.285446 -2.196743 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 S 0.000000 + 2 C 1.822376 0.000000 + 3 C 2.790986 1.495776 0.000000 + 4 C 4.096783 2.611746 1.492461 0.000000 + 5 C 5.234073 3.623443 2.481030 1.479690 0.000000 + 6 C 5.553187 4.207288 2.875710 2.455418 1.482095 + 7 C 4.722045 3.731652 2.462030 2.810727 2.492151 + 8 C 3.365831 2.580139 1.468815 2.482862 2.863938 + 9 H 4.966659 5.509444 4.956993 5.289723 6.478866 + 10 H 2.357759 1.120005 2.174641 3.244731 3.882331 + 11 H 2.435958 1.103957 2.152268 2.703260 3.809454 + 12 H 4.494559 3.286277 2.230372 1.105047 2.236845 + 13 H 5.675437 3.919342 3.114646 2.227286 1.100216 + 14 H 6.617947 5.300411 3.947066 3.382240 2.248620 + 15 H 5.392940 4.632997 3.454438 3.891145 3.481438 + 16 H 3.061889 2.899440 2.212321 3.455721 3.957833 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.425323 0.000000 + 8 C 2.446718 1.367086 0.000000 + 9 H 6.501625 5.926777 5.139281 0.000000 + 10 H 4.375093 3.877598 2.883836 6.539809 0.000000 + 11 H 4.719626 4.524405 3.496761 5.797660 1.768975 + 12 H 3.100192 3.487355 3.160667 4.646176 4.118767 + 13 H 2.230500 3.249848 3.606309 7.460415 3.939193 + 14 H 1.094735 2.196144 3.415683 7.119336 5.451477 + 15 H 2.170091 1.094393 2.127607 6.364474 4.689989 + 16 H 3.438860 2.145008 1.094145 4.959292 3.161280 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 3.226247 0.000000 + 13 H 3.960158 3.054828 0.000000 + 14 H 5.783457 3.844291 2.834015 0.000000 + 15 H 5.512170 4.491178 4.178591 2.513969 0.000000 + 16 H 3.941163 4.014596 4.674406 4.315705 2.462722 + 16 + 16 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C7H8S(7) + Framework group C1[X(C7H8S)] + Deg. of freedom 42 + Full point group C1 NOp 1 + Rotational constants (GHZ): 3.7136604 0.9251958 0.8333120 + Leave Link 202 at Sun Aug 11 02:08:20 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2SVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 156 basis functions, 268 primitive gaussians, 164 cartesian basis functions + 36 alpha electrons 30 beta electrons + nuclear repulsion energy 380.2058654026 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 300590 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 16 NActive= 16 NUniq= 16 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 off. + R6Disp: Grimme-D2 Dispersion energy= -0.0071236553 Hartrees. + Nuclear repulsion after empirical dispersion term = 380.1987417473 Hartrees. + Leave Link 301 at Sun Aug 11 02:08:20 2024, MaxMem= 4294967296 cpu: 0.7 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2724 LenP2D= 7939. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 156 RedAO= T EigKep= 1.03D-03 NBF= 156 + NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 300590 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 164 164 164 164 164 MxSgAt= 16 MxSgA2= 16. + Leave Link 302 at Sun Aug 11 02:08:20 2024, MaxMem= 4294967296 cpu: 3.1 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Aug 11 02:08:20 2024, MaxMem= 4294967296 cpu: 0.4 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.028409 -0.002879 -0.050973 + Rot= 0.999954 -0.003989 0.008615 0.001029 Ang= -1.09 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 3.0000 =12.0260 S= 3.0037 + Leave Link 401 at Sun Aug 11 02:08:21 2024, MaxMem= 4294967296 cpu: 1.6 + (Enter /usr/local/g09/l502.exe) + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 10. + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=302289774. + IVT= 90270 IEndB= 90270 NGot= 4294967296 MDV= 3994923503 + LenX= 3994923503 LenY= 3994896166 + 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. + Level shift goal 0.100 maximum shift 0.100. + No special actions if energy rises. + Dynamic level shift is on during FON iterations. + 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -668.926372636857 + DIIS: error= 6.08D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -668.926372636857 IErMin= 1 ErrMin= 6.08D-03 + ErrMax= 6.08D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.95D-02 BMatP= 2.95D-02 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.703 Goal= 0.100 Shift= 0.000 + T= 538. Gap= 0.317 NK=4 IS= 37 IE= 45 IFin= 36 + NO(<0.9)= 0 NV(>0.1)= 0 36.00e < EF 0.00e >EF Err=0.0D+00 + Gap= 0.745 Goal= 0.100 Shift= 0.000 + T= 538. Gap= 0.236 NK=4 IS= 31 IE= 35 IFin= 30 + NO(<0.9)= 0 NV(>0.1)= 0 30.00e < EF 0.00e >EF Err=0.0D+00 + GapD= 0.703 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=9.60D-04 MaxDP=2.49D-02 OVMax= 3.41D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -668.940510247623 Delta-E= -0.014137610766 Rises=F Damp=F + DIIS: error= 1.69D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -668.940510247623 IErMin= 2 ErrMin= 1.69D-03 + ErrMax= 1.69D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.72D-03 BMatP= 2.95D-02 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.184D+00 0.118D+01 + Coeff: -0.184D+00 0.118D+01 + Gap= 0.318 Goal= 0.100 Shift= 0.000 + T= 373. Gap= 0.318 NK=4 IS= 37 IE= 45 IFin= 36 + NO(<0.9)= 0 NV(>0.1)= 0 36.00e < EF 0.00e >EF Err=0.0D+00 + Gap= 0.236 Goal= 0.100 Shift= 0.000 + T= 373. Gap= 0.236 NK=4 IS= 31 IE= 35 IFin= 30 + NO(<0.9)= 0 NV(>0.1)= 0 30.00e < EF 0.00e >EF Err=0.0D+00 + GapD= 0.236 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. + RMSDP=3.81D-04 MaxDP=8.46D-03 DE=-1.41D-02 OVMax= 2.78D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -668.942075948511 Delta-E= -0.001565700888 Rises=F Damp=F + DIIS: error= 8.53D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -668.942075948511 IErMin= 3 ErrMin= 8.53D-04 + ErrMax= 8.53D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.45D-04 BMatP= 1.72D-03 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.850D-01 0.376D+00 0.709D+00 + Coeff: -0.850D-01 0.376D+00 0.709D+00 + Gap= 0.318 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.27D-04 MaxDP=3.84D-03 DE=-1.57D-03 OVMax= 1.31D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -668.942349752005 Delta-E= -0.000273803495 Rises=F Damp=F + DIIS: error= 4.55D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -668.942349752005 IErMin= 4 ErrMin= 4.55D-04 + ErrMax= 4.55D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.27D-04 BMatP= 4.45D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.330D-01-0.257D+00 0.194D+00 0.103D+01 + Coeff: 0.330D-01-0.257D+00 0.194D+00 0.103D+01 + Gap= 0.317 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.47D-04 MaxDP=4.91D-03 DE=-2.74D-04 OVMax= 1.41D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -668.942544081640 Delta-E= -0.000194329635 Rises=F Damp=F + DIIS: error= 3.93D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -668.942544081640 IErMin= 5 ErrMin= 3.93D-04 + ErrMax= 3.93D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.29D-05 BMatP= 1.27D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.154D-01-0.731D-01-0.968D-01 0.220D-01 0.113D+01 + Coeff: 0.154D-01-0.731D-01-0.968D-01 0.220D-01 0.113D+01 + Gap= 0.318 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=9.08D-05 MaxDP=2.76D-03 DE=-1.94D-04 OVMax= 9.80D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -668.942625886450 Delta-E= -0.000081804810 Rises=F Damp=F + DIIS: error= 1.85D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -668.942625886450 IErMin= 6 ErrMin= 1.85D-04 + ErrMax= 1.85D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.76D-05 BMatP= 3.29D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.105D-01 0.105D+00-0.132D+00-0.556D+00 0.463D+00 0.113D+01 + Coeff: -0.105D-01 0.105D+00-0.132D+00-0.556D+00 0.463D+00 0.113D+01 + Gap= 0.317 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=9.63D-05 MaxDP=3.48D-03 DE=-8.18D-05 OVMax= 9.39D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -668.942678735582 Delta-E= -0.000052849132 Rises=F Damp=F + DIIS: error= 1.37D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -668.942678735582 IErMin= 7 ErrMin= 1.37D-04 + ErrMax= 1.37D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.62D-06 BMatP= 1.76D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.504D-02 0.239D-01 0.426D-01-0.174D-01-0.378D+00 0.694D-02 + Coeff-Com: 0.133D+01 + Coeff: -0.504D-02 0.239D-01 0.426D-01-0.174D-01-0.378D+00 0.694D-02 + Coeff: 0.133D+01 + Gap= 0.317 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=5.75D-05 MaxDP=2.11D-03 DE=-5.28D-05 OVMax= 5.95D-03 + + Cycle 8 Pass 1 IDiag 1: + E= -668.942696745768 Delta-E= -0.000018010186 Rises=F Damp=F + DIIS: error= 1.22D-04 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -668.942696745768 IErMin= 8 ErrMin= 1.22D-04 + ErrMax= 1.22D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.71D-06 BMatP= 4.62D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.168D-02-0.230D-01 0.493D-01 0.144D+00-0.226D+00-0.309D+00 + Coeff-Com: 0.364D+00 0.999D+00 + Coeff: 0.168D-02-0.230D-01 0.493D-01 0.144D+00-0.226D+00-0.309D+00 + Coeff: 0.364D+00 0.999D+00 + Gap= 0.317 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.83D-05 MaxDP=1.57D-03 DE=-1.80D-05 OVMax= 3.60D-03 + + Cycle 9 Pass 1 IDiag 1: + E= -668.942702713155 Delta-E= -0.000005967387 Rises=F Damp=F + DIIS: error= 1.17D-04 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -668.942702713155 IErMin= 9 ErrMin= 1.17D-04 + ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.42D-07 BMatP= 1.71D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.155D-02-0.102D-01-0.128D-02 0.309D-01 0.508D-01-0.628D-01 + Coeff-Com: -0.261D+00 0.198D+00 0.105D+01 + Coeff: 0.155D-02-0.102D-01-0.128D-02 0.309D-01 0.508D-01-0.628D-01 + Coeff: -0.261D+00 0.198D+00 0.105D+01 + Gap= 0.317 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.91D-05 MaxDP=1.45D-03 DE=-5.97D-06 OVMax= 3.25D-03 + + Cycle 10 Pass 1 IDiag 1: + E= -668.942706475611 Delta-E= -0.000003762456 Rises=F Damp=F + DIIS: error= 1.13D-04 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -668.942706475611 IErMin=10 ErrMin= 1.13D-04 + ErrMax= 1.13D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.45D-07 BMatP= 8.42D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.788D-03 0.859D-02-0.140D-01-0.482D-01 0.575D-01 0.102D+00 + Coeff-Com: -0.652D-01-0.305D+00-0.144D+00 0.141D+01 + Coeff: -0.788D-03 0.859D-02-0.140D-01-0.482D-01 0.575D-01 0.102D+00 + Coeff: -0.652D-01-0.305D+00-0.144D+00 0.141D+01 + Gap= 0.317 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.07D-05 MaxDP=1.71D-03 DE=-3.76D-06 OVMax= 3.83D-03 + + Cycle 11 Pass 1 IDiag 1: + E= -668.942710469400 Delta-E= -0.000003993789 Rises=F Damp=F + DIIS: error= 1.09D-04 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -668.942710469400 IErMin=11 ErrMin= 1.09D-04 + ErrMax= 1.09D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.73D-07 BMatP= 6.45D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.817D-03 0.501D-02 0.221D-02-0.130D-01-0.371D-01 0.265D-01 + Coeff-Com: 0.156D+00-0.554D-01-0.565D+00-0.332D+00 0.181D+01 + Coeff: -0.817D-03 0.501D-02 0.221D-02-0.130D-01-0.371D-01 0.265D-01 + Coeff: 0.156D+00-0.554D-01-0.565D+00-0.332D+00 0.181D+01 + Gap= 0.317 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=3.15D-05 MaxDP=2.62D-03 DE=-3.99D-06 OVMax= 5.89D-03 + + Cycle 12 Pass 1 IDiag 1: + E= -668.942716215324 Delta-E= -0.000005745923 Rises=F Damp=F + DIIS: error= 1.03D-04 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -668.942716215324 IErMin=12 ErrMin= 1.03D-04 + ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.02D-07 BMatP= 5.73D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.165D-02-0.169D-01 0.237D-01 0.898D-01-0.923D-01-0.188D+00 + Coeff-Com: 0.443D-01 0.603D+00 0.490D+00-0.263D+01-0.514D+00 0.319D+01 + Coeff: 0.165D-02-0.169D-01 0.237D-01 0.898D-01-0.923D-01-0.188D+00 + Coeff: 0.443D-01 0.603D+00 0.490D+00-0.263D+01-0.514D+00 0.319D+01 + Gap= 0.317 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=9.22D-05 MaxDP=7.66D-03 DE=-5.75D-06 OVMax= 1.73D-02 + + Cycle 13 Pass 1 IDiag 1: + E= -668.942730715236 Delta-E= -0.000014499912 Rises=F Damp=F + DIIS: error= 8.18D-05 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -668.942730715236 IErMin=13 ErrMin= 8.18D-05 + ErrMax= 8.18D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.41D-07 BMatP= 5.02D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.132D-02-0.924D-02 0.102D-02 0.324D-01 0.310D-01-0.609D-01 + Coeff-Com: -0.210D+00 0.192D+00 0.815D+00-0.437D-01-0.242D+01 0.607D+00 + Coeff-Com: 0.207D+01 + Coeff: 0.132D-02-0.924D-02 0.102D-02 0.324D-01 0.310D-01-0.609D-01 + Coeff: -0.210D+00 0.192D+00 0.815D+00-0.437D-01-0.242D+01 0.607D+00 + Coeff: 0.207D+01 + Gap= 0.317 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.31D-04 MaxDP=1.08D-02 DE=-1.45D-05 OVMax= 2.46D-02 + + Cycle 14 Pass 1 IDiag 1: + E= -668.942745409891 Delta-E= -0.000014694656 Rises=F Damp=F + DIIS: error= 5.03D-05 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -668.942745409891 IErMin=14 ErrMin= 5.03D-05 + ErrMax= 5.03D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.71D-07 BMatP= 3.41D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.722D-03 0.880D-02-0.158D-01-0.533D-01 0.746D-01 0.118D+00 + Coeff-Com: -0.111D+00-0.346D+00-0.833D-01 0.182D+01-0.420D+00-0.204D+01 + Coeff-Com: 0.605D+00 0.145D+01 + Coeff: -0.722D-03 0.880D-02-0.158D-01-0.533D-01 0.746D-01 0.118D+00 + Coeff: -0.111D+00-0.346D+00-0.833D-01 0.182D+01-0.420D+00-0.204D+01 + Coeff: 0.605D+00 0.145D+01 + Gap= 0.317 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.08D-04 MaxDP=8.83D-03 DE=-1.47D-05 OVMax= 2.02D-02 + + Cycle 15 Pass 1 IDiag 1: + E= -668.942752243537 Delta-E= -0.000006833646 Rises=F Damp=F + DIIS: error= 2.35D-05 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -668.942752243537 IErMin=15 ErrMin= 2.35D-05 + ErrMax= 2.35D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.46D-08 BMatP= 1.71D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.311D-05-0.134D-02 0.602D-02 0.112D-01-0.353D-01-0.223D-01 + Coeff-Com: 0.770D-01 0.865D-01-0.159D+00-0.589D+00 0.665D+00 0.494D+00 + Coeff-Com: -0.739D+00-0.402D+00 0.161D+01 + Coeff: 0.311D-05-0.134D-02 0.602D-02 0.112D-01-0.353D-01-0.223D-01 + Coeff: 0.770D-01 0.865D-01-0.159D+00-0.589D+00 0.665D+00 0.494D+00 + Coeff: -0.739D+00-0.402D+00 0.161D+01 + Gap= 0.317 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=5.47D-05 MaxDP=4.42D-03 DE=-6.83D-06 OVMax= 1.02D-02 + + Cycle 16 Pass 1 IDiag 1: + E= -668.942753889770 Delta-E= -0.000001646233 Rises=F Damp=F + DIIS: error= 1.06D-05 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -668.942753889770 IErMin=16 ErrMin= 1.06D-05 + ErrMax= 1.06D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.24D-08 BMatP= 6.46D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.350D-03-0.383D-02 0.617D-02 0.212D-01-0.251D-01-0.463D-01 + Coeff-Com: 0.223D-01 0.143D+00 0.824D-01-0.673D+00-0.220D-01 0.765D+00 + Coeff-Com: -0.173D+00-0.575D+00 0.370D+00 0.111D+01 + Coeff: 0.350D-03-0.383D-02 0.617D-02 0.212D-01-0.251D-01-0.463D-01 + Coeff: 0.223D-01 0.143D+00 0.824D-01-0.673D+00-0.220D-01 0.765D+00 + Coeff: -0.173D+00-0.575D+00 0.370D+00 0.111D+01 + Gap= 0.317 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=4.06D-05 MaxDP=3.29D-03 DE=-1.65D-06 OVMax= 7.60D-03 + + Cycle 17 Pass 1 IDiag 1: + E= -668.942754302895 Delta-E= -0.000000413125 Rises=F Damp=F + DIIS: error= 3.11D-06 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=17 EnMin= -668.942754302895 IErMin=17 ErrMin= 3.11D-06 + ErrMax= 3.11D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.37D-09 BMatP= 1.24D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.137D-03-0.120D-02 0.113D-02 0.573D-02-0.252D-02-0.122D-01 + Coeff-Com: -0.808D-02 0.360D-01 0.643D-01-0.121D+00-0.157D+00 0.181D+00 + Coeff-Com: 0.109D+00-0.104D+00-0.196D+00 0.292D+00 0.914D+00 + Coeff: 0.137D-03-0.120D-02 0.113D-02 0.573D-02-0.252D-02-0.122D-01 + Coeff: -0.808D-02 0.360D-01 0.643D-01-0.121D+00-0.157D+00 0.181D+00 + Coeff: 0.109D+00-0.104D+00-0.196D+00 0.292D+00 0.914D+00 + Gap= 0.317 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=3.39D-06 MaxDP=2.66D-04 DE=-4.13D-07 OVMax= 6.27D-04 + + Cycle 18 Pass 1 IDiag 1: + E= -668.942754307870 Delta-E= -0.000000004975 Rises=F Damp=F + DIIS: error= 5.93D-07 at cycle 18 NSaved= 18. + NSaved=18 IEnMin=18 EnMin= -668.942754307870 IErMin=18 ErrMin= 5.93D-07 + ErrMax= 5.93D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.33D-10 BMatP= 2.37D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.625D-05 0.172D-03-0.544D-03-0.135D-02 0.306D-02 0.301D-02 + Coeff-Com: -0.632D-02-0.912D-02 0.832D-02 0.627D-01-0.508D-01-0.573D-01 + Coeff-Com: 0.602D-01 0.507D-01-0.102D+00-0.584D-01 0.140D+00 0.958D+00 + Coeff: -0.625D-05 0.172D-03-0.544D-03-0.135D-02 0.306D-02 0.301D-02 + Coeff: -0.632D-02-0.912D-02 0.832D-02 0.627D-01-0.508D-01-0.573D-01 + Coeff: 0.602D-01 0.507D-01-0.102D+00-0.584D-01 0.140D+00 0.958D+00 + Gap= 0.317 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=8.07D-07 MaxDP=6.43D-05 DE=-4.98D-09 OVMax= 1.50D-04 + + Cycle 19 Pass 1 IDiag 1: + E= -668.942754308189 Delta-E= -0.000000000319 Rises=F Damp=F + DIIS: error= 2.62D-07 at cycle 19 NSaved= 19. + NSaved=19 IEnMin=19 EnMin= -668.942754308189 IErMin=19 ErrMin= 2.62D-07 + ErrMax= 2.62D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.78D-11 BMatP= 1.33D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.162D-04 0.170D-03-0.257D-03-0.951D-03 0.105D-02 0.204D-02 + Coeff-Com: -0.774D-03-0.596D-02-0.512D-02 0.286D-01 0.470D-02-0.345D-01 + Coeff-Com: 0.233D-02 0.229D-01 0.689D-04-0.413D-01-0.615D-01 0.202D+00 + Coeff-Com: 0.886D+00 + Coeff: -0.162D-04 0.170D-03-0.257D-03-0.951D-03 0.105D-02 0.204D-02 + Coeff: -0.774D-03-0.596D-02-0.512D-02 0.286D-01 0.470D-02-0.345D-01 + Coeff: 0.233D-02 0.229D-01 0.689D-04-0.413D-01-0.615D-01 0.202D+00 + Coeff: 0.886D+00 + Gap= 0.317 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.00D-07 MaxDP=1.63D-05 DE=-3.19D-10 OVMax= 3.72D-05 + + Cycle 20 Pass 1 IDiag 1: + E= -668.942754308209 Delta-E= -0.000000000020 Rises=F Damp=F + DIIS: error= 1.46D-07 at cycle 20 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -668.942754308209 IErMin=20 ErrMin= 1.46D-07 + ErrMax= 1.46D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.00D-12 BMatP= 1.78D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.411D-06-0.218D-04 0.743D-04 0.202D-03-0.464D-03-0.431D-03 + Coeff-Com: 0.995D-03 0.139D-02-0.178D-02-0.965D-02 0.976D-02 0.797D-02 + Coeff-Com: -0.105D-01-0.667D-02 0.171D-01 0.457D-02-0.278D-01-0.153D+00 + Coeff-Com: 0.637D-01 0.110D+01 + Coeff: 0.411D-06-0.218D-04 0.743D-04 0.202D-03-0.464D-03-0.431D-03 + Coeff: 0.995D-03 0.139D-02-0.178D-02-0.965D-02 0.976D-02 0.797D-02 + Coeff: -0.105D-01-0.667D-02 0.171D-01 0.457D-02-0.278D-01-0.153D+00 + Coeff: 0.637D-01 0.110D+01 + Gap= 0.317 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.80D-08 MaxDP=7.79D-07 DE=-1.96D-11 OVMax= 4.18D-06 + + Cycle 21 Pass 1 IDiag 1: + E= -668.942754308210 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 4.96D-08 at cycle 21 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -668.942754308210 IErMin=20 ErrMin= 4.96D-08 + ErrMax= 4.96D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.67D-13 BMatP= 3.00D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.474D-05 0.119D-04 0.498D-04-0.646D-04-0.114D-03 0.576D-04 + Coeff-Com: 0.380D-03 0.284D-03-0.181D-02-0.451D-03 0.238D-02 0.154D-03 + Coeff-Com: -0.132D-02-0.149D-02 0.275D-02 0.111D-01-0.744D-02-0.107D+00 + Coeff-Com: -0.120D+00 0.122D+01 + Coeff: -0.474D-05 0.119D-04 0.498D-04-0.646D-04-0.114D-03 0.576D-04 + Coeff: 0.380D-03 0.284D-03-0.181D-02-0.451D-03 0.238D-02 0.154D-03 + Coeff: -0.132D-02-0.149D-02 0.275D-02 0.111D-01-0.744D-02-0.107D+00 + Coeff: -0.120D+00 0.122D+01 + Gap= 0.317 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.54D-08 MaxDP=1.68D-06 DE=-1.59D-12 OVMax= 4.46D-06 + + Cycle 22 Pass 1 IDiag 1: + E= -668.942754308217 Delta-E= -0.000000000007 Rises=F Damp=F + DIIS: error= 1.39D-08 at cycle 22 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -668.942754308217 IErMin=20 ErrMin= 1.39D-08 + ErrMax= 1.39D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.40D-14 BMatP= 3.67D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.373D-05-0.960D-05 0.353D-04 0.211D-04-0.896D-04-0.910D-04 + Coeff-Com: 0.180D-03 0.952D-03-0.912D-03-0.960D-03 0.985D-03 0.827D-03 + Coeff-Com: -0.162D-02-0.645D-03 0.439D-02 0.195D-01 0.216D-03-0.131D+00 + Coeff-Com: -0.202D+00 0.131D+01 + Coeff: -0.373D-05-0.960D-05 0.353D-04 0.211D-04-0.896D-04-0.910D-04 + Coeff: 0.180D-03 0.952D-03-0.912D-03-0.960D-03 0.985D-03 0.827D-03 + Coeff: -0.162D-02-0.645D-03 0.439D-02 0.195D-01 0.216D-03-0.131D+00 + Coeff: -0.202D+00 0.131D+01 + Gap= 0.317 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=7.10D-09 MaxDP=3.40D-07 DE=-6.59D-12 OVMax= 9.58D-07 + + SCF Done: E(UwB97XD) = -668.942754308 A.U. after 22 cycles + NFock= 22 Conv=0.71D-08 -V/T= 2.0059 + = 0.0000 = 0.0000 = 3.0000 =12.0206 S= 3.0029 + = 0.000000000000E+00 + KE= 6.650066100941D+02 PE=-2.333161213008D+03 EE= 6.190131068587D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 12.0206, after 12.0001 + Leave Link 502 at Sun Aug 11 02:09:47 2024, MaxMem= 4294967296 cpu: 1379.4 + (Enter /usr/local/g09/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Sun Aug 11 02:09:47 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2724 LenP2D= 7939. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + Leave Link 701 at Sun Aug 11 02:09:47 2024, MaxMem= 4294967296 cpu: 1.7 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Aug 11 02:09:47 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/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=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 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= 2527 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 Sun Aug 11 02:09:54 2024, MaxMem= 4294967296 cpu: 114.0 + (Enter /usr/local/g09/l716.exe) + Dipole = 5.20927625D-01-4.54747068D-02 1.46647357D-01 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 16 0.001833644 -0.000549119 0.002999986 + 2 6 0.003830482 0.000128330 0.000242687 + 3 6 -0.001619119 -0.002132689 0.009230756 + 4 6 -0.003221782 -0.000339892 -0.001837891 + 5 6 -0.005004270 -0.000359177 -0.000852595 + 6 6 0.001176795 0.001483693 -0.001512267 + 7 6 0.011375642 0.002566974 0.001663545 + 8 6 -0.007275322 -0.000322450 -0.004530119 + 9 1 0.000006583 -0.000002543 0.000003769 + 10 1 -0.002471339 0.002921934 -0.000645731 + 11 1 -0.001163256 -0.000320999 -0.002456985 + 12 1 0.002500197 -0.001491646 -0.000725052 + 13 1 -0.000096931 -0.000559478 -0.000162116 + 14 1 -0.000145290 -0.000696583 -0.001052202 + 15 1 -0.000472223 0.000080030 0.000024249 + 16 1 0.000746187 -0.000406387 -0.000390032 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.011375642 RMS 0.002931065 + Leave Link 716 at Sun Aug 11 02:09:54 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.008937211 RMS 0.001821855 + Search for a local minimum. + Step number 79 out of a maximum of 84 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .18219D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 46 47 48 50 51 + 52 53 54 55 56 + 57 58 59 60 61 + 62 63 64 65 66 + 67 68 69 70 71 + 72 73 74 75 79 + 78 + ITU= 0 0 0 0 0 1 0 1 -1 1 1 0 0 0 0 0 -1 -1 0 1 + ITU= 0 0 1 1 -1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 + ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 -1 + ITU= 0 0 -1 0 0 0 1 0 0 1 0 0 0 0 0 + Use linear search instead of GDIIS. + Energy rises -- skip Quadratic/GDIIS search. + Quartic linear search produced a step of -0.99365. + Iteration 1 RMS(Cart)= 0.10323748 RMS(Int)= 0.00513131 + Iteration 2 RMS(Cart)= 0.01099905 RMS(Int)= 0.00004276 + Iteration 3 RMS(Cart)= 0.00005132 RMS(Int)= 0.00000246 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000246 + ITry= 1 IFail=0 DXMaxC= 4.10D-01 DCOld= 1.00D+10 DXMaxT= 3.83D-01 DXLimC= 3.00D+00 Rises=T + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 3.44379 -0.00336 -0.00569 0.00000 -0.00569 3.43810 + R2 9.38563 0.00000 0.09400 0.00000 0.09400 9.47963 + R3 2.82661 -0.00294 -0.01270 0.00000 -0.01270 2.81390 + R4 2.11650 -0.00364 -0.01314 0.00000 -0.01314 2.10336 + R5 2.08618 -0.00184 -0.00537 0.00000 -0.00537 2.08081 + R6 2.82034 -0.00497 -0.02117 0.00000 -0.02116 2.79918 + R7 2.77566 0.00565 0.03100 0.00000 0.03100 2.80666 + R8 2.79621 -0.00211 -0.00758 0.00000 -0.00758 2.78863 + R9 2.08824 -0.00258 -0.00726 0.00000 -0.00726 2.08098 + R10 2.80075 0.00239 0.00845 0.00000 0.00844 2.80920 + R11 2.07911 0.00027 -0.00030 0.00000 -0.00030 2.07881 + R12 2.69347 -0.00274 -0.04125 0.00000 -0.04125 2.65222 + R13 2.06875 -0.00051 -0.00199 0.00000 -0.00199 2.06676 + R14 2.58342 0.00894 0.04236 0.00000 0.04236 2.62578 + R15 2.06810 -0.00025 -0.00064 0.00000 -0.00064 2.06746 + R16 2.06763 0.00007 -0.00061 0.00000 -0.00061 2.06702 + A1 1.70183 -0.00006 0.03024 0.00000 0.03024 1.73207 + A2 1.99244 0.00148 0.00059 0.00000 0.00059 1.99303 + A3 1.81413 -0.00117 -0.01230 0.00000 -0.01230 1.80184 + A4 1.92461 -0.00233 -0.02365 0.00000 -0.02365 1.90096 + A5 1.94904 0.00023 0.00447 0.00000 0.00447 1.95351 + A6 1.93494 0.00119 0.01736 0.00000 0.01736 1.95230 + A7 1.83935 0.00034 0.01200 0.00000 0.01200 1.85135 + A8 2.12679 -0.00028 0.00501 0.00000 0.00501 2.13180 + A9 2.11165 0.00012 -0.01323 0.00000 -0.01323 2.09842 + A10 1.98880 0.00016 -0.01435 0.00000 -0.01434 1.97446 + A11 1.97538 -0.00027 -0.00986 0.00000 -0.00986 1.96552 + A12 2.05176 0.00145 0.01378 0.00000 0.01378 2.06554 + A13 2.07953 -0.00119 -0.01318 0.00000 -0.01318 2.06635 + A14 1.95475 0.00331 0.01325 0.00000 0.01326 1.96801 + A15 2.07075 -0.00153 0.00650 0.00000 0.00650 2.07725 + A16 2.07238 -0.00104 -0.00282 0.00000 -0.00282 2.06956 + A17 2.05927 -0.00094 0.00954 0.00000 0.00955 2.06882 + A18 2.10823 0.00154 0.00272 0.00000 0.00272 2.11096 + A19 2.10654 -0.00057 -0.00533 0.00000 -0.00533 2.10121 + A20 2.13561 -0.00166 -0.00017 0.00000 -0.00016 2.13545 + A21 2.06510 0.00116 0.00692 0.00000 0.00692 2.07202 + A22 2.08054 0.00049 -0.00789 0.00000 -0.00789 2.07265 + A23 2.10225 -0.00087 -0.01996 0.00000 -0.01995 2.08230 + A24 2.07038 0.00118 0.02005 0.00000 0.02005 2.09043 + A25 2.10959 -0.00028 0.00029 0.00000 0.00029 2.10988 + D1 -0.60625 -0.00017 0.15551 0.00000 0.15551 -0.45074 + D2 -2.73373 -0.00050 0.15801 0.00000 0.15801 -2.57572 + D3 1.58547 0.00068 0.16000 0.00000 0.16000 1.74547 + D4 2.44560 -0.00044 -0.05377 0.00000 -0.05377 2.39183 + D5 -1.07050 -0.00040 -0.12319 0.00000 -0.12319 -1.19370 + D6 -1.78609 -0.00077 -0.06606 0.00000 -0.06607 -1.85216 + D7 0.98099 -0.00073 -0.13549 0.00000 -0.13548 0.84551 + D8 0.25933 0.00057 -0.03651 0.00000 -0.03651 0.22282 + D9 3.02641 0.00061 -0.10593 0.00000 -0.10593 2.92048 + D10 2.00704 -0.00001 -0.13528 0.00000 -0.13528 1.87176 + D11 -1.74200 -0.00048 -0.15437 0.00000 -0.15437 -1.89637 + D12 -0.78429 -0.00005 -0.07019 0.00000 -0.07019 -0.85448 + D13 1.74986 -0.00052 -0.08928 0.00000 -0.08928 1.66058 + D14 -2.43400 0.00074 0.15682 0.00000 0.15683 -2.27717 + D15 0.75448 -0.00010 0.14611 0.00000 0.14611 0.90059 + D16 0.36069 0.00070 0.09718 0.00000 0.09718 0.45787 + D17 -2.73402 -0.00015 0.08647 0.00000 0.08647 -2.64755 + D18 0.88850 0.00135 -0.00103 0.00000 -0.00103 0.88746 + D19 -1.62914 0.00055 -0.02598 0.00000 -0.02598 -1.65512 + D20 -1.63511 0.00083 0.00783 0.00000 0.00783 -1.62728 + D21 2.13044 0.00002 -0.01711 0.00000 -0.01711 2.11333 + D22 -0.58222 -0.00051 0.05708 0.00000 0.05707 -0.52514 + D23 2.41548 -0.00037 0.13007 0.00000 0.13007 2.54555 + D24 1.93478 0.00010 0.08554 0.00000 0.08554 2.02032 + D25 -1.35071 0.00024 0.15854 0.00000 0.15853 -1.19217 + D26 0.16526 -0.00013 -0.03742 0.00000 -0.03742 0.12784 + D27 -3.04364 -0.00013 -0.05529 0.00000 -0.05529 -3.09893 + D28 -2.83259 -0.00046 -0.11068 0.00000 -0.11068 -2.94327 + D29 0.24171 -0.00046 -0.12855 0.00000 -0.12855 0.11316 + D30 -0.04968 -0.00049 -0.04419 0.00000 -0.04419 -0.09386 + D31 3.04397 0.00042 -0.03283 0.00000 -0.03282 3.01114 + D32 -3.12340 -0.00051 -0.02686 0.00000 -0.02686 3.13293 + D33 -0.02975 0.00039 -0.01550 0.00000 -0.01550 -0.04525 + Item Value Threshold Converged? + Maximum Force 0.008937 0.000450 NO + RMS Force 0.001822 0.000300 NO + Maximum Displacement 0.409667 0.001800 NO + RMS Displacement 0.106691 0.001200 NO + Predicted change in Energy=-3.920855D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Aug 11 02:09:54 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 -2.889734 -1.572448 -0.909979 + 2 6 0 -1.433102 -1.488274 0.176866 + 3 6 0 -0.617451 -0.253766 0.009578 + 4 6 0 -0.074927 0.495164 1.166691 + 5 6 0 1.383569 0.328504 1.317177 + 6 6 0 2.125876 0.594874 0.057058 + 7 6 0 1.488742 0.330112 -1.165138 + 8 6 0 0.148268 -0.027412 -1.242747 + 9 1 0 -3.644758 3.334769 -1.626529 + 10 1 0 -0.860882 -2.404197 -0.092448 + 11 1 0 -1.757465 -1.627117 1.219925 + 12 1 0 -0.518167 1.473225 1.410800 + 13 1 0 1.764606 -0.446508 1.998570 + 14 1 0 3.120323 1.049705 0.075482 + 15 1 0 2.046292 0.486605 -2.093362 + 16 1 0 -0.355682 -0.110266 -2.210018 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 S 0.000000 + 2 C 1.819367 0.000000 + 3 C 2.783483 1.489054 0.000000 + 4 C 4.063338 2.599695 1.481262 0.000000 + 5 C 5.180247 3.540427 2.460271 1.475680 0.000000 + 6 C 5.548764 4.125552 2.871983 2.466730 1.486564 + 7 C 4.780783 3.693869 2.481314 2.812423 2.484543 + 8 C 3.424519 2.578788 1.485221 2.475538 2.864586 + 9 H 5.016402 5.604053 4.971823 5.348751 6.556455 + 10 H 2.340171 1.113050 2.166570 3.257215 3.806870 + 11 H 2.412781 1.101118 2.156540 2.708845 3.701352 + 12 H 4.504050 3.336192 2.226157 1.101206 2.221654 + 13 H 5.602703 3.824816 3.109250 2.227700 1.100059 + 14 H 6.630807 5.213952 3.959082 3.421677 2.253498 + 15 H 5.477631 4.600029 3.473620 3.889420 3.477927 + 16 H 3.201483 2.959215 2.239581 3.442024 3.957097 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.403496 0.000000 + 8 C 2.446970 1.389502 0.000000 + 9 H 6.606187 5.966043 5.083169 0.000000 + 10 H 4.235269 3.761362 2.826779 6.560419 0.000000 + 11 H 4.622753 4.478519 3.500804 6.023661 1.769191 + 12 H 3.097593 3.459746 3.120474 4.739862 4.172722 + 13 H 2.232591 3.269295 3.646138 7.529982 3.885626 + 14 H 1.093680 2.172328 3.425057 7.340619 5.273295 + 15 H 2.154614 1.094053 2.142488 6.381068 4.562023 + 16 H 3.434383 2.165088 1.093821 4.798620 3.162506 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 3.344311 0.000000 + 13 H 3.795407 3.040049 0.000000 + 14 H 5.680488 3.898853 2.788349 0.000000 + 15 H 5.469393 4.452979 4.206418 2.484856 0.000000 + 16 H 4.003790 3.955271 4.724499 4.318755 2.477770 + 16 + 16 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C7H8S(7) + Framework group C1[X(C7H8S)] + Deg. of freedom 42 + Full point group C1 NOp 1 + Rotational constants (GHZ): 3.6873037 0.9256628 0.8387845 + Leave Link 202 at Sun Aug 11 02:09:55 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2SVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 156 basis functions, 268 primitive gaussians, 164 cartesian basis functions + 36 alpha electrons 30 beta electrons + nuclear repulsion energy 380.4716604857 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 300590 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 16 NActive= 16 NUniq= 16 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 off. + R6Disp: Grimme-D2 Dispersion energy= -0.0071835897 Hartrees. + Nuclear repulsion after empirical dispersion term = 380.4644768960 Hartrees. + Leave Link 301 at Sun Aug 11 02:09:55 2024, MaxMem= 4294967296 cpu: 0.7 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2724 LenP2D= 7945. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 156 RedAO= T EigKep= 1.07D-03 NBF= 156 + NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 300590 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 164 164 164 164 164 MxSgAt= 16 MxSgA2= 16. + Leave Link 302 at Sun Aug 11 02:09:55 2024, MaxMem= 4294967296 cpu: 3.2 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Aug 11 02:09:55 2024, MaxMem= 4294967296 cpu: 0.4 + (Enter /usr/local/g09/l401.exe) + Lowest energy guess from the checkpoint file: "check.chk" + B after Tr= 0.000145 -0.000026 -0.000342 + Rot= 1.000000 -0.000026 0.000052 0.000006 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + B after Tr= -0.027393 0.003201 0.051086 + Rot= 0.999955 0.003962 -0.008563 -0.001023 Ang= 1.09 deg. + Guess basis will be translated and rotated to current coordinates. + CkInt1: FT= 6.35D-03 + Max alpha theta= 6.463 degrees. + Max beta theta= 7.496 degrees. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 3.0000 =12.0260 S= 3.0037 + Leave Link 401 at Sun Aug 11 02:09:55 2024, MaxMem= 4294967296 cpu: 2.3 + (Enter /usr/local/g09/l502.exe) + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 10. + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=302289774. + IVT= 90270 IEndB= 90270 NGot= 4294967296 MDV= 3994923503 + LenX= 3994923503 LenY= 3994896166 + 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. + Level shift goal 0.100 maximum shift 0.100. + No special actions if energy rises. + Dynamic level shift is on during FON iterations. + 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -668.943627403654 + DIIS: error= 3.03D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -668.943627403654 IErMin= 1 ErrMin= 3.03D-06 + ErrMax= 3.03D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.06D-08 BMatP= 1.06D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 80.105 Goal= 0.100 Shift= 0.000 + Gap= 81.049 Goal= 0.100 Shift= 0.000 + RMSDP=6.76D-07 MaxDP=1.21D-05 OVMax= 2.29D-05 + + Cycle 2 Pass 1 IDiag 1: + E= -668.943627407455 Delta-E= -0.000000003801 Rises=F Damp=F + DIIS: error= 6.30D-07 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -668.943627407455 IErMin= 2 ErrMin= 6.30D-07 + ErrMax= 6.30D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.13D-10 BMatP= 1.06D-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= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.02D-07 MaxDP=4.42D-06 DE=-3.80D-09 OVMax= 1.05D-05 + + Cycle 3 Pass 1 IDiag 1: + E= -668.943627407817 Delta-E= -0.000000000362 Rises=F Damp=F + DIIS: error= 4.94D-07 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -668.943627407817 IErMin= 3 ErrMin= 4.94D-07 + ErrMax= 4.94D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.00D-10 BMatP= 5.13D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.631D-01 0.377D+00 0.686D+00 + Coeff: -0.631D-01 0.377D+00 0.686D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=7.73D-08 MaxDP=2.46D-06 DE=-3.62D-10 OVMax= 4.96D-06 + + Cycle 4 Pass 1 IDiag 1: + E= -668.943627407919 Delta-E= -0.000000000102 Rises=F Damp=F + DIIS: error= 2.54D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -668.943627407919 IErMin= 4 ErrMin= 2.54D-07 + ErrMax= 2.54D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.45D-11 BMatP= 2.00D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.156D-01-0.231D+00 0.526D-01 0.116D+01 + Coeff: 0.156D-01-0.231D+00 0.526D-01 0.116D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=6.77D-08 MaxDP=2.35D-06 DE=-1.02D-10 OVMax= 6.18D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -668.943627407973 Delta-E= -0.000000000053 Rises=F Damp=F + DIIS: error= 1.45D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -668.943627407973 IErMin= 5 ErrMin= 1.45D-07 + ErrMax= 1.45D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.63D-12 BMatP= 3.45D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.980D-02-0.557D-01-0.106D+00-0.342D-01 0.119D+01 + Coeff: 0.980D-02-0.557D-01-0.106D+00-0.342D-01 0.119D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=3.79D-08 MaxDP=1.41D-06 DE=-5.32D-11 OVMax= 3.75D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -668.943627407980 Delta-E= -0.000000000008 Rises=F Damp=F + DIIS: error= 9.51D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -668.943627407980 IErMin= 6 ErrMin= 9.51D-08 + ErrMax= 9.51D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.98D-12 BMatP= 6.63D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.242D-02 0.534D-01-0.318D-01-0.322D+00 0.210D+00 0.109D+01 + Coeff: -0.242D-02 0.534D-01-0.318D-01-0.322D+00 0.210D+00 0.109D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.14D-08 MaxDP=8.94D-07 DE=-7.73D-12 OVMax= 2.53D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -668.943627407980 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 3.46D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 6 EnMin= -668.943627407980 IErMin= 7 ErrMin= 3.46D-08 + ErrMax= 3.46D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.41D-13 BMatP= 1.98D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.294D-02 0.279D-01 0.160D-01-0.798D-01-0.219D+00 0.291D+00 + Coeff-Com: 0.967D+00 + Coeff: -0.294D-02 0.279D-01 0.160D-01-0.798D-01-0.219D+00 0.291D+00 + Coeff: 0.967D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.08D-08 MaxDP=4.46D-07 DE= 0.00D+00 OVMax= 1.07D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -668.943627407984 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 2.64D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -668.943627407984 IErMin= 8 ErrMin= 2.64D-08 + ErrMax= 2.64D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.48D-13 BMatP= 5.41D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.185D-03-0.964D-02 0.105D-01 0.709D-01-0.806D-01-0.246D+00 + Coeff-Com: 0.129D+00 0.113D+01 + Coeff: 0.185D-03-0.964D-02 0.105D-01 0.709D-01-0.806D-01-0.246D+00 + Coeff: 0.129D+00 0.113D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=6.65D-09 MaxDP=2.43D-07 DE=-4.09D-12 OVMax= 7.45D-07 + + SCF Done: E(UwB97XD) = -668.943627408 A.U. after 8 cycles + NFock= 8 Conv=0.67D-08 -V/T= 2.0059 + = 0.0000 = 0.0000 = 3.0000 =12.0260 S= 3.0037 + = 0.000000000000E+00 + KE= 6.650252293891D+02 PE=-2.333711655634D+03 EE= 6.192783219410D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 12.0260, after 12.0001 + Leave Link 502 at Sun Aug 11 02:10:27 2024, MaxMem= 4294967296 cpu: 513.9 + (Enter /usr/local/g09/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Sun Aug 11 02:10:27 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2724 LenP2D= 7945. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + Leave Link 701 at Sun Aug 11 02:10:27 2024, MaxMem= 4294967296 cpu: 1.7 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Aug 11 02:10:27 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/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=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 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= 2527 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 Sun Aug 11 02:10:35 2024, MaxMem= 4294967296 cpu: 114.5 + (Enter /usr/local/g09/l716.exe) + Dipole = 6.03796109D-01-4.91010565D-02 1.12971071D-01 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 16 0.000005182 -0.000008314 0.000012973 + 2 6 0.000015498 0.000005929 -0.000021553 + 3 6 -0.000024029 0.000004500 0.000032672 + 4 6 0.000028001 0.000019115 0.000003616 + 5 6 -0.000046935 0.000001850 0.000006099 + 6 6 0.000030210 0.000004930 -0.000013765 + 7 6 0.000024176 0.000010151 0.000005949 + 8 6 -0.000027964 -0.000018954 -0.000037984 + 9 1 0.000006593 -0.000004782 0.000004781 + 10 1 -0.000008605 -0.000000235 -0.000005127 + 11 1 -0.000008787 0.000003406 -0.000009575 + 12 1 -0.000003972 -0.000006090 0.000007364 + 13 1 0.000007561 -0.000007774 0.000006804 + 14 1 -0.000004026 0.000003191 0.000003591 + 15 1 0.000004198 -0.000007616 0.000000815 + 16 1 0.000002897 0.000000692 0.000003341 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000046935 RMS 0.000015333 + Leave Link 716 at Sun Aug 11 02:10:35 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000062189 RMS 0.000011667 + Search for a local minimum. + Step number 80 out of a maximum of 84 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .11667D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 46 47 48 50 51 + 52 53 54 55 56 + 57 58 59 60 61 + 62 63 64 65 66 + 67 68 69 70 71 + 72 73 74 75 76 + 79 78 80 + ITU= 0 0 0 0 0 0 1 0 1 -1 1 1 0 0 0 0 0 -1 -1 0 + ITU= 1 0 0 1 1 -1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 + ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 + ITU= -1 0 0 -1 0 0 0 1 0 0 1 0 0 0 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00000 0.00000 0.00003 0.00030 0.00147 + Eigenvalues --- 0.00295 0.00666 0.00941 0.01080 0.01843 + Eigenvalues --- 0.01899 0.02314 0.02628 0.03528 0.03986 + Eigenvalues --- 0.07076 0.08119 0.09146 0.09987 0.10445 + Eigenvalues --- 0.10998 0.11140 0.12139 0.13271 0.14348 + Eigenvalues --- 0.14735 0.16923 0.18732 0.22215 0.27199 + Eigenvalues --- 0.28048 0.32785 0.33366 0.34514 0.35608 + Eigenvalues --- 0.38068 0.38279 0.38449 0.38594 0.38817 + Eigenvalues --- 0.39914 0.49471 + RFO step: Lambda=-5.67912740D-05 EMin= 1.02629016D-12 + Quartic linear search produced a step of -0.00972. + Maximum step size ( 0.383) exceeded in Quadratic search. + -- Step size scaled by 0.433 + Iteration 1 RMS(Cart)= 0.17253961 RMS(Int)= 0.02850637 + Iteration 2 RMS(Cart)= 0.18147566 RMS(Int)= 0.01330940 + Iteration 3 RMS(Cart)= 0.04852706 RMS(Int)= 0.00078372 + Iteration 4 RMS(Cart)= 0.00078326 RMS(Int)= 0.00007846 + Iteration 5 RMS(Cart)= 0.00000018 RMS(Int)= 0.00007846 + ITry= 1 IFail=0 DXMaxC= 2.45D+00 DCOld= 1.00D+10 DXMaxT= 3.83D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 3.43810 -0.00002 0.00000 0.00878 0.00878 3.44688 + R2 9.47963 -0.00001 0.00001 0.01030 0.01031 9.48993 + R3 2.81390 0.00000 0.00000 -0.00503 -0.00503 2.80888 + R4 2.10336 0.00000 0.00000 -0.00072 -0.00072 2.10264 + R5 2.08081 -0.00001 0.00000 -0.00108 -0.00108 2.07973 + R6 2.79918 0.00001 0.00000 -0.00226 -0.00221 2.79697 + R7 2.80666 0.00002 0.00000 -0.00200 -0.00195 2.80471 + R8 2.78863 -0.00002 0.00000 0.00176 0.00175 2.79038 + R9 2.08098 0.00000 0.00000 0.00049 0.00049 2.08147 + R10 2.80920 0.00002 0.00000 0.00055 0.00051 2.80971 + R11 2.07881 0.00001 0.00000 -0.00039 -0.00039 2.07842 + R12 2.65222 0.00001 0.00000 0.00234 0.00229 2.65451 + R13 2.06676 0.00000 0.00000 -0.00012 -0.00012 2.06664 + R14 2.62578 0.00004 0.00000 -0.00356 -0.00356 2.62222 + R15 2.06746 0.00000 0.00000 -0.00030 -0.00030 2.06716 + R16 2.06702 0.00000 0.00000 0.00011 0.00011 2.06713 + A1 1.73207 -0.00006 0.00000 -0.38196 -0.38196 1.35011 + A2 1.99303 0.00000 0.00000 -0.00683 -0.00685 1.98618 + A3 1.80184 0.00000 0.00000 -0.00719 -0.00721 1.79462 + A4 1.90096 -0.00001 0.00000 0.00424 0.00425 1.90521 + A5 1.95351 0.00001 0.00000 0.00067 0.00063 1.95414 + A6 1.95230 0.00000 0.00000 0.00429 0.00429 1.95659 + A7 1.85135 0.00000 0.00000 0.00488 0.00488 1.85622 + A8 2.13180 0.00002 0.00000 0.00955 0.00918 2.14097 + A9 2.09842 -0.00003 0.00000 0.00522 0.00480 2.10322 + A10 1.97446 0.00001 0.00000 0.00240 0.00221 1.97667 + A11 1.96552 0.00000 0.00000 -0.00259 -0.00250 1.96302 + A12 2.06554 0.00000 0.00000 -0.00097 -0.00104 2.06450 + A13 2.06635 0.00000 0.00000 -0.00448 -0.00456 2.06179 + A14 1.96801 0.00001 0.00000 -0.00137 -0.00138 1.96663 + A15 2.07725 0.00000 0.00000 -0.00167 -0.00168 2.07557 + A16 2.06956 -0.00001 0.00000 -0.00017 -0.00015 2.06941 + A17 2.06882 -0.00001 0.00000 0.00040 0.00037 2.06919 + A18 2.11096 0.00000 0.00000 0.00023 0.00024 2.11120 + A19 2.10121 0.00001 0.00000 -0.00097 -0.00096 2.10025 + A20 2.13545 0.00000 0.00000 -0.00090 -0.00089 2.13455 + A21 2.07202 0.00000 0.00000 0.00012 0.00012 2.07214 + A22 2.07265 0.00000 0.00000 0.00073 0.00073 2.07338 + A23 2.08230 -0.00001 0.00000 -0.00015 -0.00005 2.08224 + A24 2.09043 0.00001 0.00000 -0.00027 -0.00032 2.09012 + A25 2.10988 0.00001 0.00000 0.00045 0.00040 2.11028 + D1 -0.45074 0.00000 0.00001 -0.01063 -0.01059 -0.46133 + D2 -2.57572 -0.00001 0.00001 -0.00282 -0.00284 -2.57857 + D3 1.74547 0.00000 0.00001 -0.00665 -0.00663 1.73883 + D4 2.39183 -0.00001 0.00000 -0.07612 -0.07620 2.31563 + D5 -1.19370 -0.00001 -0.00001 -0.02948 -0.02942 -1.22312 + D6 -1.85216 -0.00001 0.00000 -0.08954 -0.08961 -1.94177 + D7 0.84551 -0.00001 -0.00001 -0.04290 -0.04284 0.80266 + D8 0.22282 0.00000 0.00000 -0.07994 -0.08000 0.14282 + D9 2.92048 0.00000 -0.00001 -0.03330 -0.03323 2.88725 + D10 1.87176 -0.00001 -0.00001 0.04172 0.04172 1.91348 + D11 -1.89637 0.00000 -0.00001 0.02816 0.02819 -1.86818 + D12 -0.85448 0.00000 0.00000 -0.00242 -0.00244 -0.85692 + D13 1.66058 0.00001 -0.00001 -0.01598 -0.01597 1.64461 + D14 -2.27717 0.00000 0.00001 -0.04396 -0.04387 -2.32105 + D15 0.90059 0.00000 0.00001 -0.04491 -0.04485 0.85574 + D16 0.45787 0.00000 0.00001 0.00041 0.00040 0.45827 + D17 -2.64755 0.00000 0.00001 -0.00055 -0.00058 -2.64813 + D18 0.88746 0.00000 0.00000 0.00185 0.00193 0.88939 + D19 -1.65512 0.00000 0.00000 0.00695 0.00700 -1.64812 + D20 -1.62728 -0.00001 0.00000 0.01404 0.01406 -1.61322 + D21 2.11333 -0.00001 0.00000 0.01915 0.01913 2.13246 + D22 -0.52514 0.00000 0.00000 -0.00139 -0.00138 -0.52652 + D23 2.54555 0.00000 0.00001 -0.00694 -0.00694 2.53862 + D24 2.02032 0.00000 0.00001 -0.00704 -0.00700 2.01331 + D25 -1.19217 0.00000 0.00001 -0.01258 -0.01256 -1.20474 + D26 0.12784 0.00000 0.00000 -0.00116 -0.00118 0.12666 + D27 -3.09893 0.00000 0.00000 -0.00180 -0.00181 -3.10074 + D28 -2.94327 0.00000 -0.00001 0.00430 0.00430 -2.93897 + D29 0.11316 0.00000 -0.00001 0.00366 0.00366 0.11682 + D30 -0.09386 0.00000 0.00000 0.00245 0.00244 -0.09142 + D31 3.01114 0.00000 0.00000 0.00341 0.00342 3.01456 + D32 3.13293 0.00000 0.00000 0.00312 0.00310 3.13603 + D33 -0.04525 0.00000 0.00000 0.00407 0.00408 -0.04117 + Item Value Threshold Converged? + Maximum Force 0.000062 0.000450 YES + RMS Force 0.000012 0.000300 YES + Maximum Displacement 2.447479 0.001800 NO + RMS Displacement 0.396027 0.001200 NO + Predicted change in Energy=-2.432002D-05 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Aug 11 02:10:35 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 -2.871873 -1.799592 -0.941998 + 2 6 0 -1.437277 -1.586258 0.164095 + 3 6 0 -0.679106 -0.329835 -0.072427 + 4 6 0 -0.267413 0.573549 1.025337 + 5 6 0 1.190998 0.553866 1.255597 + 6 6 0 1.971308 0.765361 0.007773 + 7 6 0 1.423168 0.327678 -1.209264 + 8 6 0 0.126663 -0.157132 -1.306818 + 9 1 0 -2.349608 3.192048 -0.769362 + 10 1 0 -0.823613 -2.489277 -0.050389 + 11 1 0 -1.769955 -1.678720 1.209071 + 12 1 0 -0.798346 1.531814 1.139636 + 13 1 0 1.599213 -0.119530 2.023436 + 14 1 0 2.917674 1.313257 0.022021 + 15 1 0 2.011414 0.446729 -2.123814 + 16 1 0 -0.317739 -0.380987 -2.280968 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 S 0.000000 + 2 C 1.824012 0.000000 + 3 C 2.779311 1.486394 0.000000 + 4 C 4.035520 2.602900 1.480095 0.000000 + 5 C 5.184122 3.560806 2.458021 1.476607 0.000000 + 6 C 5.562145 4.144032 2.868899 2.466596 1.486835 + 7 C 4.800426 3.705593 2.478766 2.812821 2.486083 + 8 C 3.438312 2.579127 1.484188 2.475508 2.864315 + 9 H 5.021856 4.953373 3.959792 3.796448 4.857608 + 10 H 2.337948 1.112668 2.164384 3.293547 3.876207 + 11 H 2.419903 1.100545 2.156775 2.713690 3.708619 + 12 H 4.441958 3.329007 2.224647 1.101465 2.219756 + 13 H 5.622012 3.850807 3.102839 2.227297 1.099854 + 14 H 6.643645 5.233829 3.955439 3.420320 2.253840 + 15 H 5.503557 4.610969 3.471331 3.889253 3.479222 + 16 H 3.213858 2.946928 2.238495 3.441704 3.956960 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.404708 0.000000 + 8 C 2.445784 1.387618 0.000000 + 9 H 5.016280 4.757307 4.199737 0.000000 + 10 H 4.290412 3.785004 2.814345 5.926469 0.000000 + 11 H 4.627494 4.479958 3.498870 5.289100 1.771667 + 12 H 3.088616 3.449986 3.113410 2.967670 4.193564 + 13 H 2.232573 3.268232 3.641485 5.861695 3.973227 + 14 H 1.093618 2.172780 3.423097 5.648044 5.334954 + 15 H 2.155644 1.093896 2.141125 5.328211 4.577838 + 16 H 3.433976 2.163680 1.093880 4.379501 3.110672 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 3.355053 0.000000 + 13 H 3.800732 3.042422 0.000000 + 14 H 5.686377 3.886597 2.792289 0.000000 + 15 H 5.470321 4.440976 4.205977 2.485314 0.000000 + 16 H 3.996676 3.948459 4.719212 4.317652 2.476845 + 16 + 16 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C7H8S(7) + Framework group C1[X(C7H8S)] + Deg. of freedom 42 + Full point group C1 NOp 1 + Rotational constants (GHZ): 3.9094190 0.9370851 0.8411092 + Leave Link 202 at Sun Aug 11 02:10:35 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2SVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 156 basis functions, 268 primitive gaussians, 164 cartesian basis functions + 36 alpha electrons 30 beta electrons + nuclear repulsion energy 381.5569987062 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 300590 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 16 NActive= 16 NUniq= 16 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 off. + R6Disp: Grimme-D2 Dispersion energy= -0.0074016862 Hartrees. + Nuclear repulsion after empirical dispersion term = 381.5495970200 Hartrees. + Leave Link 301 at Sun Aug 11 02:10:35 2024, MaxMem= 4294967296 cpu: 0.8 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2736 LenP2D= 8030. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 156 RedAO= T EigKep= 1.08D-03 NBF= 156 + NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 300590 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 164 164 164 164 164 MxSgAt= 16 MxSgA2= 16. + Leave Link 302 at Sun Aug 11 02:10:35 2024, MaxMem= 4294967296 cpu: 3.1 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Aug 11 02:10:35 2024, MaxMem= 4294967296 cpu: 0.4 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= -0.133036 -0.018089 -0.094326 + Rot= 0.999419 0.021963 0.009752 -0.024152 Ang= 3.90 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 3.0000 =12.0261 S= 3.0037 + Leave Link 401 at Sun Aug 11 02:10:35 2024, MaxMem= 4294967296 cpu: 1.6 + (Enter /usr/local/g09/l502.exe) + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 10. + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=302289774. + IVT= 90270 IEndB= 90270 NGot= 4294967296 MDV= 3994923503 + LenX= 3994923503 LenY= 3994896166 + 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. + Level shift goal 0.100 maximum shift 0.100. + No special actions if energy rises. + Dynamic level shift is on during FON iterations. + 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -668.934750722434 + DIIS: error= 4.94D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -668.934750722434 IErMin= 1 ErrMin= 4.94D-03 + ErrMax= 4.94D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.54D-02 BMatP= 1.54D-02 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.703 Goal= 0.100 Shift= 0.000 + T= 414. Gap= 0.319 NK=4 IS= 37 IE= 45 IFin= 36 + NO(<0.9)= 0 NV(>0.1)= 0 36.00e < EF 0.00e >EF Err=0.0D+00 + Gap= 0.739 Goal= 0.100 Shift= 0.000 + T= 414. Gap= 0.237 NK=4 IS= 31 IE= 35 IFin= 30 + NO(<0.9)= 0 NV(>0.1)= 0 30.00e < EF 0.00e >EF Err=0.0D+00 + GapD= 0.703 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=6.43D-04 MaxDP=1.25D-02 OVMax= 2.04D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -668.942299375353 Delta-E= -0.007548652919 Rises=F Damp=F + DIIS: error= 1.37D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -668.942299375353 IErMin= 2 ErrMin= 1.37D-03 + ErrMax= 1.37D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.42D-04 BMatP= 1.54D-02 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.223D+00 0.122D+01 + Coeff: -0.223D+00 0.122D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + T= 248. Gap= 0.319 NK=4 IS= 37 IE= 45 IFin= 36 + NO(<0.9)= 0 NV(>0.1)= 0 36.00e < EF 0.00e >EF Err=0.0D+00 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + T= 248. Gap= 0.237 NK=4 IS= 31 IE= 35 IFin= 30 + NO(<0.9)= 0 NV(>0.1)= 0 30.00e < EF 0.00e >EF Err=0.0D+00 + GapD= 0.237 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. + RMSDP=2.38D-04 MaxDP=4.48D-03 DE=-7.55D-03 OVMax= 9.72D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -668.943021001466 Delta-E= -0.000721626112 Rises=F Damp=F + DIIS: error= 2.99D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -668.943021001466 IErMin= 3 ErrMin= 2.99D-04 + ErrMax= 2.99D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.48D-05 BMatP= 8.42D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.150D-01-0.300D-01 0.104D+01 + Coeff: -0.150D-01-0.300D-01 0.104D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=7.99D-05 MaxDP=2.28D-03 DE=-7.22D-04 OVMax= 3.03D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -668.943070459396 Delta-E= -0.000049457930 Rises=F Damp=F + DIIS: error= 2.03D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -668.943070459396 IErMin= 4 ErrMin= 2.03D-04 + ErrMax= 2.03D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.37D-05 BMatP= 6.48D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.323D-01-0.231D+00 0.482D+00 0.716D+00 + Coeff: 0.323D-01-0.231D+00 0.482D+00 0.716D+00 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=4.15D-05 MaxDP=1.07D-03 DE=-4.95D-05 OVMax= 2.18D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -668.943086799171 Delta-E= -0.000016339776 Rises=F Damp=F + DIIS: error= 1.54D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -668.943086799171 IErMin= 5 ErrMin= 1.54D-04 + ErrMax= 1.54D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.54D-06 BMatP= 3.37D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.129D-01-0.784D-01 0.675D-01 0.249D+00 0.749D+00 + Coeff: 0.129D-01-0.784D-01 0.675D-01 0.249D+00 0.749D+00 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.35D-05 MaxDP=3.93D-04 DE=-1.63D-05 OVMax= 7.23D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -668.943089057569 Delta-E= -0.000002258398 Rises=F Damp=F + DIIS: error= 3.37D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -668.943089057569 IErMin= 6 ErrMin= 3.37D-05 + ErrMax= 3.37D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.17D-07 BMatP= 4.54D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.425D-02 0.383D-01-0.135D+00-0.113D+00 0.172D+00 0.104D+01 + Coeff: -0.425D-02 0.383D-01-0.135D+00-0.113D+00 0.172D+00 0.104D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.24D-05 MaxDP=3.47D-04 DE=-2.26D-06 OVMax= 8.06D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -668.943090151453 Delta-E= -0.000001093883 Rises=F Damp=F + DIIS: error= 2.94D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -668.943090151453 IErMin= 7 ErrMin= 2.94D-05 + ErrMax= 2.94D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.48D-07 BMatP= 7.17D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.559D-03 0.475D-02-0.158D-01-0.151D-01 0.509D-01-0.444D-01 + Coeff-Com: 0.102D+01 + Coeff: -0.559D-03 0.475D-02-0.158D-01-0.151D-01 0.509D-01-0.444D-01 + Coeff: 0.102D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=4.26D-06 MaxDP=2.52D-04 DE=-1.09D-06 OVMax= 5.73D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -668.943090433505 Delta-E= -0.000000282053 Rises=F Damp=F + DIIS: error= 2.82D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -668.943090433505 IErMin= 8 ErrMin= 2.82D-05 + ErrMax= 2.82D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.01D-07 BMatP= 1.48D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.224D-03-0.264D-02 0.127D-01 0.742D-02 0.538D-01-0.310D+00 + Coeff-Com: 0.612D-01 0.118D+01 + Coeff: 0.224D-03-0.264D-02 0.127D-01 0.742D-02 0.538D-01-0.310D+00 + Coeff: 0.612D-01 0.118D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=4.96D-06 MaxDP=3.34D-04 DE=-2.82D-07 OVMax= 7.54D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -668.943090714601 Delta-E= -0.000000281096 Rises=F Damp=F + DIIS: error= 2.79D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -668.943090714601 IErMin= 9 ErrMin= 2.79D-05 + ErrMax= 2.79D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.05D-08 BMatP= 1.01D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.180D-03 0.317D-02-0.195D-01-0.779D-02 0.939D-01 0.989D-01 + Coeff-Com: -0.782D+00 0.155D+00 0.146D+01 + Coeff: -0.180D-03 0.317D-02-0.195D-01-0.779D-02 0.939D-01 0.989D-01 + Coeff: -0.782D+00 0.155D+00 0.146D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=6.15D-06 MaxDP=4.62D-04 DE=-2.81D-07 OVMax= 1.06D-03 + + Cycle 10 Pass 1 IDiag 1: + E= -668.943090989763 Delta-E= -0.000000275162 Rises=F Damp=F + DIIS: error= 1.53D-04 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -668.943090989763 IErMin= 9 ErrMin= 2.79D-05 + ErrMax= 1.53D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.90D-06 BMatP= 8.05D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.497D-03 0.511D-02-0.214D-01-0.140D-01 0.186D-01 0.258D+00 + Coeff-Com: -0.600D+00-0.458D+00 0.169D+01 0.127D+00 + Coeff: -0.497D-03 0.511D-02-0.214D-01-0.140D-01 0.186D-01 0.258D+00 + Coeff: -0.600D+00-0.458D+00 0.169D+01 0.127D+00 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.33D-06 MaxDP=1.00D-04 DE=-2.75D-07 OVMax= 2.32D-04 + + Cycle 11 Pass 1 IDiag 1: + E= -668.943091091026 Delta-E= -0.000000101262 Rises=F Damp=F + DIIS: error= 6.06D-05 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -668.943091091026 IErMin= 9 ErrMin= 2.79D-05 + ErrMax= 6.06D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.46D-07 BMatP= 8.05D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.742D-03 0.726D-02-0.290D-01-0.202D-01 0.114D-01 0.356D+00 + Coeff-Com: -0.589D+00-0.669D+00 0.154D+01-0.665D-01 0.457D+00 + Coeff: -0.742D-03 0.726D-02-0.290D-01-0.202D-01 0.114D-01 0.356D+00 + Coeff: -0.589D+00-0.669D+00 0.154D+01-0.665D-01 0.457D+00 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.07D-06 MaxDP=1.63D-04 DE=-1.01D-07 OVMax= 3.75D-04 + + Cycle 12 Pass 1 IDiag 1: + E= -668.943091185147 Delta-E= -0.000000094121 Rises=F Damp=F + DIIS: error= 6.17D-05 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -668.943091185147 IErMin= 9 ErrMin= 2.79D-05 + ErrMax= 6.17D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.93D-07 BMatP= 8.05D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.465D-03 0.451D-02-0.180D-01-0.124D-01-0.563D-02 0.258D+00 + Coeff-Com: -0.400D+00-0.565D+00 0.120D+01-0.196D+00 0.405D+00 0.326D+00 + Coeff: -0.465D-03 0.451D-02-0.180D-01-0.124D-01-0.563D-02 0.258D+00 + Coeff: -0.400D+00-0.565D+00 0.120D+01-0.196D+00 0.405D+00 0.326D+00 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.08D-06 MaxDP=8.60D-05 DE=-9.41D-08 OVMax= 1.99D-04 + + Cycle 13 Pass 1 IDiag 1: + E= -668.943091238954 Delta-E= -0.000000053808 Rises=F Damp=F + DIIS: error= 2.49D-05 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -668.943091238954 IErMin=13 ErrMin= 2.49D-05 + ErrMax= 2.49D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.55D-08 BMatP= 8.05D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.320D-03 0.237D-02-0.617D-02-0.714D-02-0.222D-01 0.896D-01 + Coeff-Com: 0.174D+00-0.308D+00-0.423D+00 0.285D+00-0.530D+00-0.386D+00 + Coeff-Com: 0.213D+01 + Coeff: -0.320D-03 0.237D-02-0.617D-02-0.714D-02-0.222D-01 0.896D-01 + Coeff: 0.174D+00-0.308D+00-0.423D+00 0.285D+00-0.530D+00-0.386D+00 + Coeff: 0.213D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=7.75D-06 MaxDP=6.22D-04 DE=-5.38D-08 OVMax= 1.43D-03 + + Cycle 14 Pass 1 IDiag 1: + E= -668.943091548175 Delta-E= -0.000000309221 Rises=F Damp=F + DIIS: error= 1.05D-04 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -668.943091548175 IErMin=13 ErrMin= 2.49D-05 + ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.14D-07 BMatP= 3.55D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.716D-05-0.248D-03 0.161D-02 0.720D-03-0.133D-01-0.385D-02 + Coeff-Com: 0.163D+00-0.110D+00-0.490D+00 0.154D+00-0.288D+00-0.763D+00 + Coeff-Com: 0.208D+01 0.274D+00 + Coeff: 0.716D-05-0.248D-03 0.161D-02 0.720D-03-0.133D-01-0.385D-02 + Coeff: 0.163D+00-0.110D+00-0.490D+00 0.154D+00-0.288D+00-0.763D+00 + Coeff: 0.208D+01 0.274D+00 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.77D-06 MaxDP=1.44D-04 DE=-3.09D-07 OVMax= 3.30D-04 + + Cycle 15 Pass 1 IDiag 1: + E= -668.943091613331 Delta-E= -0.000000065155 Rises=F Damp=F + DIIS: error= 1.23D-04 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -668.943091613331 IErMin=13 ErrMin= 2.49D-05 + ErrMax= 1.23D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.29D-06 BMatP= 3.55D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.613D-04 0.359D-03-0.439D-03-0.110D-02-0.226D-01 0.392D-01 + Coeff-Com: 0.176D+00-0.223D+00-0.429D+00-0.395D-01-0.226D-01-0.659D+00 + Coeff-Com: 0.185D+01 0.124D+00 0.207D+00 + Coeff: -0.613D-04 0.359D-03-0.439D-03-0.110D-02-0.226D-01 0.392D-01 + Coeff: 0.176D+00-0.223D+00-0.429D+00-0.395D-01-0.226D-01-0.659D+00 + Coeff: 0.185D+01 0.124D+00 0.207D+00 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=8.54D-07 MaxDP=6.87D-05 DE=-6.52D-08 OVMax= 1.58D-04 + + Cycle 16 Pass 1 IDiag 1: + E= -668.943091657227 Delta-E= -0.000000043897 Rises=F Damp=F + DIIS: error= 6.67D-05 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -668.943091657227 IErMin=13 ErrMin= 2.49D-05 + ErrMax= 6.67D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.98D-07 BMatP= 3.55D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.865D-05-0.127D-03 0.533D-03 0.581D-03-0.170D-01 0.248D-01 + Coeff-Com: 0.125D+00-0.167D+00-0.294D+00-0.181D+00 0.458D+00-0.731D+00 + Coeff-Com: 0.124D+01-0.390D+00 0.353D+00 0.574D+00 + Coeff: 0.865D-05-0.127D-03 0.533D-03 0.581D-03-0.170D-01 0.248D-01 + Coeff: 0.125D+00-0.167D+00-0.294D+00-0.181D+00 0.458D+00-0.731D+00 + Coeff: 0.124D+01-0.390D+00 0.353D+00 0.574D+00 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.36D-06 MaxDP=1.11D-04 DE=-4.39D-08 OVMax= 2.55D-04 + + Cycle 17 Pass 1 IDiag 1: + E= -668.943091715527 Delta-E= -0.000000058300 Rises=F Damp=F + DIIS: error= 2.67D-05 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=17 EnMin= -668.943091715527 IErMin=13 ErrMin= 2.49D-05 + ErrMax= 2.67D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.70D-08 BMatP= 3.55D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.239D-04 0.425D-03-0.258D-02-0.256D-03-0.279D-01 0.973D-01 + Coeff-Com: 0.589D-01-0.264D+00 0.448D+00-0.126D+01 0.449D+01-0.537D+00 + Coeff-Com: -0.446D+01-0.410D+01 0.139D+01 0.336D+01 0.180D+01 + Coeff: -0.239D-04 0.425D-03-0.258D-02-0.256D-03-0.279D-01 0.973D-01 + Coeff: 0.589D-01-0.264D+00 0.448D+00-0.126D+01 0.449D+01-0.537D+00 + Coeff: -0.446D+01-0.410D+01 0.139D+01 0.336D+01 0.180D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.65D-05 MaxDP=1.35D-03 DE=-5.83D-08 OVMax= 3.11D-03 + + Cycle 18 Pass 1 IDiag 1: + E= -668.943092258028 Delta-E= -0.000000542501 Rises=F Damp=F + DIIS: error= 2.24D-05 at cycle 18 NSaved= 18. + NSaved=18 IEnMin=18 EnMin= -668.943092258028 IErMin=18 ErrMin= 2.24D-05 + ErrMax= 2.24D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.01D-07 BMatP= 3.55D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.384D-03 0.397D-02-0.174D-01-0.106D-01-0.810D-01 0.453D+00 + Coeff-Com: -0.436D+00-0.125D+01 0.198D+01-0.167D+01 0.464D+01 0.308D+01 + Coeff-Com: -0.710D+01-0.106D+01 0.370D+00-0.522D+00 0.183D+00 0.244D+01 + Coeff: -0.384D-03 0.397D-02-0.174D-01-0.106D-01-0.810D-01 0.453D+00 + Coeff: -0.436D+00-0.125D+01 0.198D+01-0.167D+01 0.464D+01 0.308D+01 + Coeff: -0.710D+01-0.106D+01 0.370D+00-0.522D+00 0.183D+00 0.244D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.19D-05 MaxDP=1.79D-03 DE=-5.43D-07 OVMax= 4.13D-03 + + Cycle 19 Pass 1 IDiag 1: + E= -668.943092837129 Delta-E= -0.000000579101 Rises=F Damp=F + DIIS: error= 5.04D-05 at cycle 19 NSaved= 19. + NSaved=19 IEnMin=19 EnMin= -668.943092837129 IErMin=18 ErrMin= 2.24D-05 + ErrMax= 5.04D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.52D-08 BMatP= 3.55D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.457D-04-0.182D-03-0.868D-03 0.160D-02-0.267D-01 0.938D-01 + Coeff-Com: -0.146D+00-0.189D+00 0.993D+00-0.121D+01 0.398D+01 0.109D+01 + Coeff-Com: -0.636D+01-0.179D+01 0.982D+00 0.507D+00 0.675D+00 0.167D+01 + Coeff-Com: 0.733D+00 + Coeff: 0.457D-04-0.182D-03-0.868D-03 0.160D-02-0.267D-01 0.938D-01 + Coeff: -0.146D+00-0.189D+00 0.993D+00-0.121D+01 0.398D+01 0.109D+01 + Coeff: -0.636D+01-0.179D+01 0.982D+00 0.507D+00 0.675D+00 0.167D+01 + Coeff: 0.733D+00 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.85D-05 MaxDP=2.33D-03 DE=-5.79D-07 OVMax= 5.36D-03 + + Cycle 20 Pass 1 IDiag 1: + E= -668.943093275494 Delta-E= -0.000000438365 Rises=F Damp=F + DIIS: error= 5.52D-05 at cycle 20 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -668.943093275494 IErMin=18 ErrMin= 2.24D-05 + ErrMax= 5.52D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.25D-07 BMatP= 3.55D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.974D-04 0.110D-02-0.547D-02-0.239D-02 0.989D-03 0.859D-01 + Coeff-Com: -0.285D+00-0.113D+00 0.735D+00-0.417D-01 0.221D+00 0.143D+01 + Coeff-Com: -0.223D+01 0.207D+00-0.978D-01-0.636D+00-0.719D-01 0.143D+01 + Coeff-Com: -0.864D+00 0.123D+01 + Coeff: -0.974D-04 0.110D-02-0.547D-02-0.239D-02 0.989D-03 0.859D-01 + Coeff: -0.285D+00-0.113D+00 0.735D+00-0.417D-01 0.221D+00 0.143D+01 + Coeff: -0.223D+01 0.207D+00-0.978D-01-0.636D+00-0.719D-01 0.143D+01 + Coeff: -0.864D+00 0.123D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=4.27D-06 MaxDP=3.48D-04 DE=-4.38D-07 OVMax= 8.02D-04 + + Cycle 21 Pass 1 IDiag 1: + E= -668.943093328403 Delta-E= -0.000000052909 Rises=F Damp=F + DIIS: error= 3.51D-05 at cycle 21 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -668.943093328403 IErMin=17 ErrMin= 2.24D-05 + ErrMax= 3.51D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.65D-08 BMatP= 3.55D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.219D-03-0.190D-02-0.131D-02 0.384D-01-0.480D-01-0.277D+00 + Coeff-Com: 0.236D+00-0.822D-01 0.130D+01-0.472D+01 0.212D+01 0.313D+01 + Coeff-Com: 0.274D+01-0.141D+01-0.240D+01-0.947D+00 0.620D+00-0.125D+01 + Coeff-Com: -0.177D+00 0.213D+01 + Coeff: 0.219D-03-0.190D-02-0.131D-02 0.384D-01-0.480D-01-0.277D+00 + Coeff: 0.236D+00-0.822D-01 0.130D+01-0.472D+01 0.212D+01 0.313D+01 + Coeff: 0.274D+01-0.141D+01-0.240D+01-0.947D+00 0.620D+00-0.125D+01 + Coeff: -0.177D+00 0.213D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.54D-05 MaxDP=1.26D-03 DE=-5.29D-08 OVMax= 2.90D-03 + + Cycle 22 Pass 1 IDiag 1: + E= -668.943093411016 Delta-E= -0.000000082613 Rises=F Damp=F + DIIS: error= 5.56D-05 at cycle 22 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -668.943093411016 IErMin=16 ErrMin= 2.24D-05 + ErrMax= 5.56D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.26D-07 BMatP= 3.55D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.209D-04-0.405D-03 0.297D-01-0.652D-01-0.140D+00 0.287D+00 + Coeff-Com: -0.990D-01 0.577D+00-0.304D+01 0.246D+01 0.697D+00 0.122D+01 + Coeff-Com: -0.807D+00-0.133D+01-0.184D+00 0.563D+00-0.296D+00 0.663D-01 + Coeff-Com: 0.139D+00 0.932D+00 + Coeff: 0.209D-04-0.405D-03 0.297D-01-0.652D-01-0.140D+00 0.287D+00 + Coeff: -0.990D-01 0.577D+00-0.304D+01 0.246D+01 0.697D+00 0.122D+01 + Coeff: -0.807D+00-0.133D+01-0.184D+00 0.563D+00-0.296D+00 0.663D-01 + Coeff: 0.139D+00 0.932D+00 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.23D-06 MaxDP=1.00D-04 DE=-8.26D-08 OVMax= 2.29D-04 + + Cycle 23 Pass 1 IDiag 1: + E= -668.943093422173 Delta-E= -0.000000011158 Rises=F Damp=F + DIIS: error= 5.61D-05 at cycle 23 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -668.943093422173 IErMin=15 ErrMin= 2.24D-05 + ErrMax= 5.61D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.44D-07 BMatP= 3.55D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.451D-03 0.143D-01-0.322D-01-0.972D-01 0.187D+00 0.842D-01 + Coeff-Com: -0.963D-02-0.205D+01 0.279D+01-0.638D+00 0.717D+00-0.532D+00 + Coeff-Com: -0.950D+00 0.966D-01 0.564D+00 0.195D-01 0.953D-01-0.524D+00 + Coeff-Com: 0.225D+00 0.104D+01 + Coeff: -0.451D-03 0.143D-01-0.322D-01-0.972D-01 0.187D+00 0.842D-01 + Coeff: -0.963D-02-0.205D+01 0.279D+01-0.638D+00 0.717D+00-0.532D+00 + Coeff: -0.950D+00 0.966D-01 0.564D+00 0.195D-01 0.953D-01-0.524D+00 + Coeff: 0.225D+00 0.104D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=7.84D-07 MaxDP=6.20D-05 DE=-1.12D-08 OVMax= 1.41D-04 + + Cycle 24 Pass 1 IDiag 1: + E= -668.943093430976 Delta-E= -0.000000008803 Rises=F Damp=F + DIIS: error= 6.41D-05 at cycle 24 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -668.943093430976 IErMin=14 ErrMin= 2.24D-05 + ErrMax= 6.41D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.68D-07 BMatP= 3.55D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.157D-01-0.351D-01-0.103D+00 0.196D+00 0.914D-01-0.139D-01 + Coeff-Com: -0.201D+01 0.282D+01-0.752D+00 0.653D+00-0.513D+00-0.907D+00 + Coeff-Com: 0.126D+00 0.568D+00 0.426D-01 0.974D-01-0.561D+00 0.244D+00 + Coeff-Com: 0.108D+01-0.427D-01 + Coeff: 0.157D-01-0.351D-01-0.103D+00 0.196D+00 0.914D-01-0.139D-01 + Coeff: -0.201D+01 0.282D+01-0.752D+00 0.653D+00-0.513D+00-0.907D+00 + Coeff: 0.126D+00 0.568D+00 0.426D-01 0.974D-01-0.561D+00 0.244D+00 + Coeff: 0.108D+01-0.427D-01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=4.20D-08 MaxDP=3.01D-06 DE=-8.80D-09 OVMax= 6.94D-06 + + Cycle 25 Pass 1 IDiag 1: + E= -668.943093429815 Delta-E= 0.000000001161 Rises=F Damp=F + DIIS: error= 6.75D-05 at cycle 25 NSaved= 20. + NSaved=20 IEnMin=19 EnMin= -668.943093430976 IErMin=13 ErrMin= 2.24D-05 + ErrMax= 6.75D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.97D-07 BMatP= 3.55D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.639D-02-0.953D-01 0.459D-01 0.252D+00-0.276D+00-0.143D+01 + Coeff-Com: 0.244D+01-0.770D+00 0.813D+00-0.500D+00-0.950D+00-0.119D-01 + Coeff-Com: 0.626D+00 0.131D-01 0.468D-01-0.371D+00 0.995D-02 0.718D+00 + Coeff-Com: 0.147D+01-0.104D+01 + Coeff: 0.639D-02-0.953D-01 0.459D-01 0.252D+00-0.276D+00-0.143D+01 + Coeff: 0.244D+01-0.770D+00 0.813D+00-0.500D+00-0.950D+00-0.119D-01 + Coeff: 0.626D+00 0.131D-01 0.468D-01-0.371D+00 0.995D-02 0.718D+00 + Coeff: 0.147D+01-0.104D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.33D-07 MaxDP=1.32D-05 DE= 1.16D-09 OVMax= 3.11D-05 + + Cycle 26 Pass 1 IDiag 1: + E= -668.943093440947 Delta-E= -0.000000011132 Rises=F Damp=F + DIIS: error= 3.01D-05 at cycle 26 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -668.943093440947 IErMin=12 ErrMin= 2.24D-05 + ErrMax= 3.01D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.31D-08 BMatP= 3.55D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.537D-01 0.290D-01 0.138D+00-0.253D-01-0.564D+00 0.141D+01 + Coeff-Com: -0.986D+00 0.598D+00-0.449D+00-0.400D+00-0.700D-01 0.457D+00 + Coeff-Com: 0.850D-01-0.268D+00 0.121D-01 0.328D+00-0.556D-01 0.604D+00 + Coeff-Com: -0.692D+00 0.907D+00 + Coeff: -0.537D-01 0.290D-01 0.138D+00-0.253D-01-0.564D+00 0.141D+01 + Coeff: -0.986D+00 0.598D+00-0.449D+00-0.400D+00-0.700D-01 0.457D+00 + Coeff: 0.850D-01-0.268D+00 0.121D-01 0.328D+00-0.556D-01 0.604D+00 + Coeff: -0.692D+00 0.907D+00 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=5.90D-07 MaxDP=4.80D-05 DE=-1.11D-08 OVMax= 1.10D-04 + + Cycle 27 Pass 1 IDiag 1: + E= -668.943093443283 Delta-E= -0.000000002336 Rises=F Damp=F + DIIS: error= 2.71D-05 at cycle 27 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -668.943093443283 IErMin=11 ErrMin= 2.24D-05 + ErrMax= 2.71D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.03D-08 BMatP= 3.55D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.141D-01 0.379D-01-0.442D-02 0.302D-01 0.866D+00-0.121D+01 + Coeff-Com: 0.233D+00-0.281D+00 0.114D-01 0.171D-01 0.340D+00 0.185D+00 + Coeff-Com: -0.355D+00 0.202D-02 0.485D+00-0.371D+00 0.744D+00-0.110D+01 + Coeff-Com: 0.710D+00 0.645D+00 + Coeff: 0.141D-01 0.379D-01-0.442D-02 0.302D-01 0.866D+00-0.121D+01 + Coeff: 0.233D+00-0.281D+00 0.114D-01 0.171D-01 0.340D+00 0.185D+00 + Coeff: -0.355D+00 0.202D-02 0.485D+00-0.371D+00 0.744D+00-0.110D+01 + Coeff: 0.710D+00 0.645D+00 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.73D-07 MaxDP=1.06D-05 DE=-2.34D-09 OVMax= 2.49D-05 + + Cycle 28 Pass 1 IDiag 1: + E= -668.943093446663 Delta-E= -0.000000003379 Rises=F Damp=F + DIIS: error= 1.39D-05 at cycle 28 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -668.943093446663 IErMin=20 ErrMin= 1.39D-05 + ErrMax= 1.39D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.47D-08 BMatP= 3.55D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.541D-01-0.390D-01 0.156D+00 0.390D+00-0.761D+00-0.353D-02 + Coeff-Com: -0.320D-02-0.760D-01 0.544D-01 0.248D+00 0.183D+00-0.194D+00 + Coeff-Com: -0.177D+00 0.631D+00-0.264D+00 0.168D+01-0.200D+01 0.820D+00 + Coeff-Com: -0.194D+01 0.224D+01 + Coeff: 0.541D-01-0.390D-01 0.156D+00 0.390D+00-0.761D+00-0.353D-02 + Coeff: -0.320D-02-0.760D-01 0.544D-01 0.248D+00 0.183D+00-0.194D+00 + Coeff: -0.177D+00 0.631D+00-0.264D+00 0.168D+01-0.200D+01 0.820D+00 + Coeff: -0.194D+01 0.224D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.43D-07 MaxDP=6.19D-06 DE=-3.38D-09 OVMax= 1.20D-05 + + Cycle 29 Pass 1 IDiag 1: + E= -668.943093448664 Delta-E= -0.000000002002 Rises=F Damp=F + DIIS: error= 1.96D-05 at cycle 29 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -668.943093448664 IErMin=19 ErrMin= 1.39D-05 + ErrMax= 1.96D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.45D-08 BMatP= 2.47D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.696D-01 0.326D-01 0.116D+00-0.301D+00 0.674D-01 0.221D-01 + Coeff-Com: -0.619D-01 0.346D-01 0.597D-01-0.372D-01-0.108D+00 0.832D-01 + Coeff-Com: 0.265D+00-0.441D+00 0.127D+01-0.128D+01 0.464D+00-0.554D+00 + Coeff-Com: 0.196D+00 0.110D+01 + Coeff: 0.696D-01 0.326D-01 0.116D+00-0.301D+00 0.674D-01 0.221D-01 + Coeff: -0.619D-01 0.346D-01 0.597D-01-0.372D-01-0.108D+00 0.832D-01 + Coeff: 0.265D+00-0.441D+00 0.127D+01-0.128D+01 0.464D+00-0.554D+00 + Coeff: 0.196D+00 0.110D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.03D-07 MaxDP=1.09D-05 DE=-2.00D-09 OVMax= 2.58D-05 + + Cycle 30 Pass 1 IDiag 1: + E= -668.943093447615 Delta-E= 0.000000001049 Rises=F Damp=F + DIIS: error= 4.55D-05 at cycle 30 NSaved= 20. + NSaved=20 IEnMin=19 EnMin= -668.943093448664 IErMin=18 ErrMin= 1.39D-05 + ErrMax= 4.55D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.86D-07 BMatP= 2.45D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.735D-01-0.274D+00 0.278D+00-0.272D+00-0.213D+00 0.444D+00 + Coeff-Com: -0.256D-01 0.289D-01-0.505D-01 0.116D+00-0.175D+00-0.395D-01 + Coeff-Com: 0.585D-01 0.539D+00-0.582D+00 0.719D-01 0.916D-01-0.346D+00 + Coeff-Com: 0.239D+00 0.104D+01 + Coeff: 0.735D-01-0.274D+00 0.278D+00-0.272D+00-0.213D+00 0.444D+00 + Coeff: -0.256D-01 0.289D-01-0.505D-01 0.116D+00-0.175D+00-0.395D-01 + Coeff: 0.585D-01 0.539D+00-0.582D+00 0.719D-01 0.916D-01-0.346D+00 + Coeff: 0.239D+00 0.104D+01 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.38D-07 MaxDP=1.81D-05 DE= 1.05D-09 OVMax= 4.13D-05 + + Cycle 31 Pass 1 IDiag 1: + E= -668.943093448168 Delta-E= -0.000000000554 Rises=F Damp=F + DIIS: error= 3.81D-05 at cycle 31 NSaved= 20. + NSaved=20 IEnMin=18 EnMin= -668.943093448664 IErMin=17 ErrMin= 1.39D-05 + ErrMax= 3.81D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.34D-07 BMatP= 2.45D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.169D+00 0.270D+00-0.251D+00-0.881D-01 0.226D+00 0.148D-01 + Coeff-Com: 0.195D-01-0.427D-01 0.811D-01-0.960D-01 0.442D-01 0.473D-01 + Coeff-Com: 0.258D+00-0.291D+00-0.473D-01 0.124D-01-0.206D+00 0.309D+00 + Coeff-Com: 0.490D+00 0.417D+00 + Coeff: -0.169D+00 0.270D+00-0.251D+00-0.881D-01 0.226D+00 0.148D-01 + Coeff: 0.195D-01-0.427D-01 0.811D-01-0.960D-01 0.442D-01 0.473D-01 + Coeff: 0.258D+00-0.291D+00-0.473D-01 0.124D-01-0.206D+00 0.309D+00 + Coeff: 0.490D+00 0.417D+00 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=7.47D-08 MaxDP=3.26D-06 DE=-5.54D-10 OVMax= 8.36D-06 + + Cycle 32 Pass 1 IDiag 1: + E= -668.943093450183 Delta-E= -0.000000002015 Rises=F Damp=F + DIIS: error= 4.20D-06 at cycle 32 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -668.943093450183 IErMin=20 ErrMin= 4.20D-06 + ErrMax= 4.20D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.50D-09 BMatP= 2.45D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.150D-01-0.676D-01-0.176D-01 0.922D-01 0.683D-02-0.299D-01 + Coeff-Com: -0.133D-01 0.773D-02 0.788D-02 0.227D-01-0.568D-01-0.308D-01 + Coeff-Com: 0.230D-01-0.801D-01 0.191D+00-0.647D-01 0.405D-01-0.133D-01 + Coeff-Com: 0.179D+00 0.789D+00 + Coeff: 0.150D-01-0.676D-01-0.176D-01 0.922D-01 0.683D-02-0.299D-01 + Coeff: -0.133D-01 0.773D-02 0.788D-02 0.227D-01-0.568D-01-0.308D-01 + Coeff: 0.230D-01-0.801D-01 0.191D+00-0.647D-01 0.405D-01-0.133D-01 + Coeff: 0.179D+00 0.789D+00 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.10D-08 MaxDP=1.08D-06 DE=-2.01D-09 OVMax= 2.54D-06 + + Cycle 33 Pass 1 IDiag 1: + E= -668.943093450209 Delta-E= -0.000000000026 Rises=F Damp=F + DIIS: error= 3.29D-06 at cycle 33 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -668.943093450209 IErMin=20 ErrMin= 3.29D-06 + ErrMax= 3.29D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.64D-10 BMatP= 1.50D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.222D-01-0.378D-02 0.378D-01 0.333D-02-0.179D-01-0.316D-02 + Coeff-Com: -0.292D-03 0.971D-02 0.186D-02-0.358D-01-0.507D-03-0.413D-03 + Coeff-Com: -0.109D-01 0.945D-01-0.464D-01 0.519D-02 0.400D-01-0.936D-01 + Coeff-Com: 0.129D+00 0.914D+00 + Coeff: -0.222D-01-0.378D-02 0.378D-01 0.333D-02-0.179D-01-0.316D-02 + Coeff: -0.292D-03 0.971D-02 0.186D-02-0.358D-01-0.507D-03-0.413D-03 + Coeff: -0.109D-01 0.945D-01-0.464D-01 0.519D-02 0.400D-01-0.936D-01 + Coeff: 0.129D+00 0.914D+00 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.66D-08 MaxDP=1.29D-06 DE=-2.57D-11 OVMax= 2.89D-06 + + Cycle 34 Pass 1 IDiag 1: + E= -668.943093450212 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 1.97D-06 at cycle 34 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -668.943093450212 IErMin=20 ErrMin= 1.97D-06 + ErrMax= 1.97D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.04D-10 BMatP= 8.64D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.411D-02-0.635D-02 0.359D-02-0.582D-03 0.658D-03 0.443D-02 + Coeff-Com: -0.128D-01 0.414D-02 0.767D-02-0.723D-02 0.457D-02-0.122D-01 + Coeff-Com: 0.192D-01 0.113D-01 0.846D-02 0.171D-01-0.575D-01 0.270D-02 + Coeff-Com: 0.109D+00 0.900D+00 + Coeff: 0.411D-02-0.635D-02 0.359D-02-0.582D-03 0.658D-03 0.443D-02 + Coeff: -0.128D-01 0.414D-02 0.767D-02-0.723D-02 0.457D-02-0.122D-01 + Coeff: 0.192D-01 0.113D-01 0.846D-02 0.171D-01-0.575D-01 0.270D-02 + Coeff: 0.109D+00 0.900D+00 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.45D-08 MaxDP=5.50D-07 DE=-2.96D-12 OVMax= 1.39D-06 + + Cycle 35 Pass 1 IDiag 1: + E= -668.943093450207 Delta-E= 0.000000000005 Rises=F Damp=F + DIIS: error= 4.72D-06 at cycle 35 NSaved= 20. + NSaved=20 IEnMin=19 EnMin= -668.943093450212 IErMin=19 ErrMin= 1.97D-06 + ErrMax= 4.72D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.87D-09 BMatP= 2.04D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.542D-03 0.290D-03-0.489D-04 0.820D-03 0.300D-02-0.485D-02 + Coeff-Com: -0.179D-02 0.101D-01 0.544D-03-0.353D-02 0.446D-02-0.276D-01 + Coeff-Com: 0.994D-02 0.208D-01-0.126D-01-0.544D-01-0.419D-01-0.101D+00 + Coeff-Com: 0.636D+00 0.562D+00 + Coeff: -0.542D-03 0.290D-03-0.489D-04 0.820D-03 0.300D-02-0.485D-02 + Coeff: -0.179D-02 0.101D-01 0.544D-03-0.353D-02 0.446D-02-0.276D-01 + Coeff: 0.994D-02 0.208D-01-0.126D-01-0.544D-01-0.419D-01-0.101D+00 + Coeff: 0.636D+00 0.562D+00 + Gap= 0.319 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=6.04D-09 MaxDP=2.96D-07 DE= 4.55D-12 OVMax= 5.91D-07 + + SCF Done: E(UwB97XD) = -668.943093450 A.U. after 35 cycles + NFock= 35 Conv=0.60D-08 -V/T= 2.0059 + = 0.0000 = 0.0000 = 3.0000 =12.0258 S= 3.0037 + = 0.000000000000E+00 + KE= 6.650314677311D+02 PE=-2.335893674835D+03 EE= 6.203695166334D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 12.0258, after 12.0001 + Leave Link 502 at Sun Aug 11 02:14:10 2024, MaxMem= 4294967296 cpu: 3426.0 + (Enter /usr/local/g09/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Sun Aug 11 02:14:10 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2736 LenP2D= 8030. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + Leave Link 701 at Sun Aug 11 02:14:11 2024, MaxMem= 4294967296 cpu: 2.2 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Aug 11 02:14:11 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/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=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 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= 2527 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 Sun Aug 11 02:14:23 2024, MaxMem= 4294967296 cpu: 203.4 + (Enter /usr/local/g09/l716.exe) + Dipole = 5.98306928D-01-6.85502425D-03 1.21304097D-01 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 16 0.000127201 -0.000119577 0.000547865 + 2 6 -0.000116766 -0.000219332 -0.001063401 + 3 6 -0.000074368 -0.000091244 -0.000024833 + 4 6 0.000699975 0.000497719 0.000464196 + 5 6 -0.000338410 0.000041452 -0.000019212 + 6 6 0.000115268 0.000088465 0.000161544 + 7 6 0.000311817 0.000085701 -0.000126474 + 8 6 -0.000398383 -0.000386500 -0.000227608 + 9 1 -0.000348360 0.000410749 -0.000304497 + 10 1 -0.000006054 0.000078964 0.000177443 + 11 1 -0.000304058 0.000004887 0.000069794 + 12 1 0.000150893 -0.000448157 0.000244082 + 13 1 0.000092907 -0.000062125 0.000110050 + 14 1 0.000020977 0.000076578 0.000075464 + 15 1 0.000093036 -0.000056689 -0.000053848 + 16 1 -0.000025677 0.000099108 -0.000030565 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001063401 RMS 0.000288639 + Leave Link 716 at Sun Aug 11 02:14:23 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.004748092 RMS 0.000693961 + Search for a local minimum. + Step number 81 out of a maximum of 84 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .69396D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 53 55 69 70 71 + 72 73 74 76 78 + 80 81 + DE= 5.34D-04 DEPred=-2.43D-05 R=-2.20D+01 + Trust test=-2.20D+01 RLast= 4.22D-01 DXMaxT set to 1.92D-01 + ITU= -1 0 0 0 0 0 0 1 0 1 -1 1 1 0 0 0 0 0 -1 -1 + ITU= 0 1 0 0 1 1 -1 1 1 1 1 1 0 1 1 1 1 1 1 1 + ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 + ITU= 0 -1 0 0 -1 0 0 0 1 0 0 1 0 0 0 + Eigenvalues --- 0.00000 0.00000 0.00003 0.00134 0.00273 + Eigenvalues --- 0.00653 0.00892 0.01073 0.01194 0.01797 + Eigenvalues --- 0.01891 0.02275 0.02629 0.03519 0.03949 + Eigenvalues --- 0.07074 0.08076 0.08928 0.09986 0.10445 + Eigenvalues --- 0.10974 0.11142 0.11917 0.13325 0.14425 + Eigenvalues --- 0.14644 0.17002 0.18736 0.22148 0.27204 + Eigenvalues --- 0.27889 0.32777 0.33338 0.34503 0.35583 + Eigenvalues --- 0.37896 0.38281 0.38421 0.38594 0.38719 + Eigenvalues --- 0.39899 0.49371 + Eigenvalue 1 is 1.86D-12 Eigenvector: + R2 D2 D3 D1 A1 + 1 -0.67737 0.42698 0.42414 0.41565 0.04878 + D15 D5 D17 D31 D21 + 1 -0.02457 0.02194 -0.01791 0.01699 0.01535 + Eigenvalue 2 is 3.55D-09 Eigenvector: + D6 D8 D4 D15 D14 + 1 0.43878 0.41375 0.39725 0.30250 0.29231 + D10 A1 D21 D11 D7 + 1 -0.28276 -0.18127 -0.17708 -0.17425 0.13864 + Eigenvalue 3 is 3.36D-05 Eigenvector: + R2 D2 D3 D1 A1 + 1 -0.72602 -0.39403 -0.39214 -0.37891 0.06444 + D17 D31 D7 D4 D10 + 1 0.04669 -0.03620 0.03581 -0.03387 0.03239 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 81 80 + RFO step: Lambda=-2.36578061D-04. + NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=T DC= -5.34D-04 SmlDif= 1.00D-05 + RMS Error= 0.5118504684D-02 NUsed= 2 EDIIS=F + DidBck=T Rises=T RFO-DIIS coefs: 0.01280 0.98720 + Iteration 1 RMS(Cart)= 0.19438447 RMS(Int)= 0.02885919 + Iteration 2 RMS(Cart)= 0.20196530 RMS(Int)= 0.01394976 + Iteration 3 RMS(Cart)= 0.01309981 RMS(Int)= 0.00014712 + Iteration 4 RMS(Cart)= 0.00005763 RMS(Int)= 0.00014656 + Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014656 + ITry= 1 IFail=0 DXMaxC= 2.52D+00 DCOld= 1.00D+10 DXMaxT= 1.92D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 3.44688 -0.00001 -0.00867 -0.00243 -0.01110 3.43579 + R2 9.48993 0.00036 -0.01018 -0.01000 -0.02018 9.46976 + R3 2.80888 0.00011 0.00496 0.00128 0.00625 2.81512 + R4 2.10264 -0.00010 0.00071 0.00016 0.00087 2.10351 + R5 2.07973 0.00016 0.00107 0.00003 0.00110 2.08083 + R6 2.79697 0.00070 0.00218 0.00195 0.00422 2.80120 + R7 2.80471 0.00015 0.00193 0.00039 0.00240 2.80711 + R8 2.79038 -0.00022 -0.00173 -0.00253 -0.00425 2.78613 + R9 2.08147 -0.00044 -0.00048 -0.00067 -0.00115 2.08032 + R10 2.80971 0.00007 -0.00050 -0.00037 -0.00096 2.80875 + R11 2.07842 0.00015 0.00038 0.00052 0.00091 2.07933 + R12 2.65451 0.00038 -0.00226 -0.00095 -0.00331 2.65120 + R13 2.06664 0.00006 0.00011 -0.00013 -0.00001 2.06663 + R14 2.62222 0.00058 0.00352 0.00219 0.00569 2.62790 + R15 2.06716 0.00009 0.00029 -0.00004 0.00025 2.06742 + R16 2.06713 0.00002 -0.00011 -0.00052 -0.00063 2.06650 + A1 1.35011 0.00475 0.37707 -0.01758 0.35949 1.70960 + A2 1.98618 0.00272 0.00676 0.00464 0.01139 1.99757 + A3 1.79462 -0.00089 0.00712 0.00124 0.00834 1.80296 + A4 1.90521 -0.00099 -0.00419 -0.00445 -0.00863 1.89658 + A5 1.95414 -0.00058 -0.00062 -0.00028 -0.00094 1.95319 + A6 1.95659 -0.00060 -0.00423 -0.00040 -0.00462 1.95197 + A7 1.85622 0.00017 -0.00481 -0.00106 -0.00587 1.85035 + A8 2.14097 -0.00050 -0.00906 -0.00493 -0.01471 2.12626 + A9 2.10322 0.00033 -0.00473 -0.00524 -0.01072 2.09250 + A10 1.97667 0.00009 -0.00218 -0.00044 -0.00298 1.97369 + A11 1.96302 0.00004 0.00247 0.00097 0.00359 1.96661 + A12 2.06450 0.00009 0.00103 0.00242 0.00327 2.06778 + A13 2.06179 -0.00005 0.00451 0.00475 0.00907 2.07086 + A14 1.96663 0.00007 0.00136 0.00103 0.00238 1.96901 + A15 2.07557 0.00006 0.00166 0.00308 0.00470 2.08027 + A16 2.06941 -0.00011 0.00015 0.00044 0.00058 2.06999 + A17 2.06919 0.00004 -0.00037 -0.00008 -0.00052 2.06867 + A18 2.11120 -0.00010 -0.00023 -0.00066 -0.00088 2.11032 + A19 2.10025 0.00006 0.00095 0.00110 0.00207 2.10232 + A20 2.13455 0.00000 0.00088 0.00056 0.00146 2.13601 + A21 2.07214 -0.00002 -0.00012 -0.00032 -0.00045 2.07169 + A22 2.07338 0.00002 -0.00072 -0.00004 -0.00077 2.07261 + A23 2.08224 -0.00018 0.00005 -0.00084 -0.00059 2.08165 + A24 2.09012 0.00011 0.00031 0.00145 0.00166 2.09178 + A25 2.11028 0.00007 -0.00039 -0.00066 -0.00116 2.10912 + D1 -0.46133 -0.00007 0.01046 -0.02483 -0.01434 -0.47568 + D2 -2.57857 -0.00023 0.00281 -0.02778 -0.02500 -2.60357 + D3 1.73883 0.00039 0.00655 -0.02542 -0.01888 1.71996 + D4 2.31563 0.00038 0.07522 0.03715 0.11221 2.42784 + D5 -1.22312 0.00013 0.02905 0.00463 0.03382 -1.18930 + D6 -1.94177 0.00065 0.08847 0.04163 0.12995 -1.81182 + D7 0.80266 0.00039 0.04229 0.00911 0.05156 0.85422 + D8 0.14282 0.00004 0.07898 0.03980 0.11863 0.26145 + D9 2.88725 -0.00021 0.03281 0.00727 0.04024 2.92749 + D10 1.91348 -0.00009 -0.04118 -0.03046 -0.07170 1.84178 + D11 -1.86818 0.00002 -0.02783 -0.01700 -0.04481 -1.91299 + D12 -0.85692 0.00008 0.00241 0.00085 0.00324 -0.85369 + D13 1.64461 0.00019 0.01577 0.01431 0.03013 1.67473 + D14 -2.32105 0.00018 0.04331 0.03113 0.07452 -2.24653 + D15 0.85574 0.00024 0.04428 0.03290 0.07723 0.93297 + D16 0.45827 -0.00018 -0.00040 0.00061 0.00020 0.45847 + D17 -2.64813 -0.00012 0.00057 0.00238 0.00291 -2.64522 + D18 0.88939 -0.00001 -0.00190 -0.00152 -0.00327 0.88612 + D19 -1.64812 0.00000 -0.00691 -0.00872 -0.01554 -1.66366 + D20 -1.61322 -0.00018 -0.01388 -0.01403 -0.02789 -1.64112 + D21 2.13246 -0.00016 -0.01889 -0.02123 -0.04016 2.09229 + D22 -0.52652 -0.00012 0.00136 0.00094 0.00232 -0.52420 + D23 2.53862 -0.00006 0.00685 0.00636 0.01320 2.55181 + D24 2.01331 -0.00007 0.00691 0.00911 0.01606 2.02938 + D25 -1.20474 -0.00001 0.01240 0.01453 0.02694 -1.17780 + D26 0.12666 0.00004 0.00116 0.00070 0.00184 0.12850 + D27 -3.10074 0.00008 0.00179 0.00341 0.00518 -3.09556 + D28 -2.93897 -0.00001 -0.00424 -0.00461 -0.00886 -2.94783 + D29 0.11682 0.00002 -0.00361 -0.00190 -0.00551 0.11130 + D30 -0.09142 0.00004 -0.00241 -0.00203 -0.00447 -0.09589 + D31 3.01456 -0.00002 -0.00337 -0.00378 -0.00715 3.00741 + D32 3.13603 0.00001 -0.00307 -0.00473 -0.00783 3.12820 + D33 -0.04117 -0.00005 -0.00403 -0.00648 -0.01051 -0.05168 + Item Value Threshold Converged? + Maximum Force 0.004748 0.000450 NO + RMS Force 0.000694 0.000300 NO + Maximum Displacement 2.520567 0.001800 NO + RMS Displacement 0.397793 0.001200 NO + Predicted change in Energy=-9.750707D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Aug 11 02:14:23 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 -2.868098 -1.603276 -0.928496 + 2 6 0 -1.428432 -1.474029 0.174359 + 3 6 0 -0.627045 -0.230542 -0.000921 + 4 6 0 -0.077476 0.514896 1.156488 + 5 6 0 1.376752 0.329587 1.313370 + 6 6 0 2.128631 0.579844 0.055907 + 7 6 0 1.493566 0.319185 -1.167625 + 8 6 0 0.147219 -0.018851 -1.250837 + 9 1 0 -3.683435 3.297813 -1.581540 + 10 1 0 -0.838002 -2.386202 -0.067270 + 11 1 0 -1.768674 -1.598928 1.214126 + 12 1 0 -0.514756 1.493943 1.405759 + 13 1 0 1.747957 -0.442077 2.004366 + 14 1 0 3.131352 1.015782 0.078158 + 15 1 0 2.058829 0.460668 -2.093563 + 16 1 0 -0.352879 -0.094843 -2.220357 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 S 0.000000 + 2 C 1.818139 0.000000 + 3 C 2.786954 1.489700 0.000000 + 4 C 4.076932 2.597206 1.482329 0.000000 + 5 C 5.175005 3.524122 2.460957 1.474358 0.000000 + 6 C 5.540971 4.109151 2.872926 2.466253 1.486326 + 7 C 4.772541 3.681659 2.482013 2.812113 2.483765 + 8 C 3.421468 2.575152 1.485459 2.476003 2.865017 + 9 H 5.011179 5.562256 4.928403 5.314543 6.541893 + 10 H 2.340079 1.113127 2.166974 3.239190 3.766539 + 11 H 2.408232 1.101126 2.156882 2.707715 3.690898 + 12 H 4.536489 3.340660 2.228275 1.100856 2.223075 + 13 H 5.590887 3.808319 3.115535 2.228654 1.100334 + 14 H 6.623158 5.196157 3.960446 3.422026 2.252828 + 15 H 5.467345 4.587758 3.474312 3.889675 3.477011 + 16 H 3.204778 2.965406 2.240419 3.442487 3.957145 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.402954 0.000000 + 8 C 2.447857 1.390627 0.000000 + 9 H 6.621835 5.987061 5.077749 0.000000 + 10 H 4.196846 3.737126 2.824154 6.534334 0.000000 + 11 H 4.612755 4.471477 3.499048 5.954841 1.768595 + 12 H 3.105668 3.469254 3.127981 4.713643 4.162912 + 13 H 2.232875 3.271966 3.652099 7.506365 3.841677 + 14 H 1.093612 2.172456 3.426623 7.375879 5.229763 + 15 H 2.153902 1.094030 2.143450 6.425352 4.538961 + 16 H 3.434308 2.165416 1.093546 4.796958 3.181423 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 3.342886 0.000000 + 13 H 3.785429 3.037494 0.000000 + 14 H 5.668985 3.909638 2.783777 0.000000 + 15 H 5.461916 4.465003 4.207685 2.484920 0.000000 + 16 H 4.007795 3.962217 4.731001 4.319321 2.478106 + 16 + 16 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C7H8S(7) + Framework group C1[X(C7H8S)] + Deg. of freedom 42 + Full point group C1 NOp 1 + Rotational constants (GHZ): 3.6798195 0.9273063 0.8407030 + Leave Link 202 at Sun Aug 11 02:14:23 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2SVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 156 basis functions, 268 primitive gaussians, 164 cartesian basis functions + 36 alpha electrons 30 beta electrons + nuclear repulsion energy 380.5798700752 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 300590 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 16 NActive= 16 NUniq= 16 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 off. + R6Disp: Grimme-D2 Dispersion energy= -0.0071964377 Hartrees. + Nuclear repulsion after empirical dispersion term = 380.5726736375 Hartrees. + Leave Link 301 at Sun Aug 11 02:14:24 2024, MaxMem= 4294967296 cpu: 0.8 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2724 LenP2D= 7947. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 156 RedAO= T EigKep= 1.07D-03 NBF= 156 + NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 300590 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 164 164 164 164 164 MxSgAt= 16 MxSgA2= 16. + Leave Link 302 at Sun Aug 11 02:14:24 2024, MaxMem= 4294967296 cpu: 5.2 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Aug 11 02:14:24 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.138896 0.005538 0.080359 + Rot= 0.999522 -0.020083 -0.007518 0.022250 Ang= -3.54 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 3.0000 =12.0258 S= 3.0037 + Leave Link 401 at Sun Aug 11 02:14:24 2024, MaxMem= 4294967296 cpu: 2.4 + (Enter /usr/local/g09/l502.exe) + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 10. + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=302289774. + IVT= 90270 IEndB= 90270 NGot= 4294967296 MDV= 3994923503 + LenX= 3994923503 LenY= 3994896166 + 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. + Level shift goal 0.100 maximum shift 0.100. + No special actions if energy rises. + Dynamic level shift is on during FON iterations. + 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -668.932313779545 + DIIS: error= 5.99D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -668.932313779545 IErMin= 1 ErrMin= 5.99D-03 + ErrMax= 5.99D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.11D-02 BMatP= 2.11D-02 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.701 Goal= 0.100 Shift= 0.000 + T= 529. Gap= 0.320 NK=4 IS= 37 IE= 45 IFin= 36 + NO(<0.9)= 0 NV(>0.1)= 0 36.00e < EF 0.00e >EF Err=0.0D+00 + Gap= 0.736 Goal= 0.100 Shift= 0.000 + T= 529. Gap= 0.237 NK=4 IS= 31 IE= 35 IFin= 30 + NO(<0.9)= 0 NV(>0.1)= 0 30.00e < EF 0.00e >EF Err=0.0D+00 + GapD= 0.701 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=7.81D-04 MaxDP=1.47D-02 OVMax= 2.42D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -668.942532577838 Delta-E= -0.010218798293 Rises=F Damp=F + DIIS: error= 1.78D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -668.942532577838 IErMin= 2 ErrMin= 1.78D-03 + ErrMax= 1.78D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.14D-03 BMatP= 2.11D-02 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.217D+00 0.122D+01 + Coeff: -0.217D+00 0.122D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + T= 369. Gap= 0.321 NK=4 IS= 37 IE= 45 IFin= 36 + NO(<0.9)= 0 NV(>0.1)= 0 36.00e < EF 0.00e >EF Err=0.0D+00 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + T= 369. Gap= 0.237 NK=4 IS= 31 IE= 35 IFin= 30 + NO(<0.9)= 0 NV(>0.1)= 0 30.00e < EF 0.00e >EF Err=0.0D+00 + GapD= 0.237 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. + RMSDP=2.87D-04 MaxDP=5.57D-03 DE=-1.02D-02 OVMax= 1.15D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -668.943509230803 Delta-E= -0.000976652964 Rises=F Damp=F + DIIS: error= 3.93D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -668.943509230803 IErMin= 3 ErrMin= 3.93D-04 + ErrMax= 3.93D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.00D-04 BMatP= 1.14D-03 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.269D-01 0.349D-01 0.992D+00 + Coeff: -0.269D-01 0.349D-01 0.992D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=9.57D-05 MaxDP=2.75D-03 DE=-9.77D-04 OVMax= 4.19D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -668.943579221336 Delta-E= -0.000069990533 Rises=F Damp=F + DIIS: error= 2.49D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -668.943579221336 IErMin= 4 ErrMin= 2.49D-04 + ErrMax= 2.49D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.21D-05 BMatP= 1.00D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.302D-01-0.226D+00 0.462D+00 0.733D+00 + Coeff: 0.302D-01-0.226D+00 0.462D+00 0.733D+00 + Gap= 0.321 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=5.54D-05 MaxDP=1.34D-03 DE=-7.00D-05 OVMax= 3.19D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -668.943605809864 Delta-E= -0.000026588528 Rises=F Damp=F + DIIS: error= 9.39D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -668.943605809864 IErMin= 5 ErrMin= 9.39D-05 + ErrMax= 9.39D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.99D-06 BMatP= 5.21D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.740D-02-0.349D-01-0.580D-01 0.976D-01 0.988D+00 + Coeff: 0.740D-02-0.349D-01-0.580D-01 0.976D-01 0.988D+00 + Gap= 0.321 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.38D-05 MaxDP=6.77D-04 DE=-2.66D-05 OVMax= 1.51D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -668.943610160749 Delta-E= -0.000004350885 Rises=F Damp=F + DIIS: error= 4.62D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -668.943610160749 IErMin= 6 ErrMin= 4.62D-05 + ErrMax= 4.62D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.33D-06 BMatP= 3.99D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.422D-02 0.393D-01-0.130D+00-0.134D+00 0.373D+00 0.856D+00 + Coeff: -0.422D-02 0.393D-01-0.130D+00-0.134D+00 0.373D+00 0.856D+00 + Gap= 0.321 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.32D-05 MaxDP=3.94D-04 DE=-4.35D-06 OVMax= 1.00D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -668.943611686611 Delta-E= -0.000001525862 Rises=F Damp=F + DIIS: error= 3.08D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -668.943611686611 IErMin= 7 ErrMin= 3.08D-05 + ErrMax= 3.08D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.33D-07 BMatP= 1.33D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.514D-03 0.652D-05 0.246D-01 0.122D-02-0.193D+00-0.996D-01 + Coeff-Com: 0.127D+01 + Coeff: -0.514D-03 0.652D-05 0.246D-01 0.122D-02-0.193D+00-0.996D-01 + Coeff: 0.127D+01 + Gap= 0.321 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=8.45D-06 MaxDP=3.78D-04 DE=-1.53D-06 OVMax= 8.47D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -668.943612388624 Delta-E= -0.000000702013 Rises=F Damp=F + DIIS: error= 3.04D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -668.943612388624 IErMin= 8 ErrMin= 3.04D-05 + ErrMax= 3.04D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.10D-07 BMatP= 2.33D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.149D-02-0.133D-01 0.419D-01 0.447D-01-0.105D+00-0.272D+00 + Coeff-Com: -0.721D-01 0.137D+01 + Coeff: 0.149D-02-0.133D-01 0.419D-01 0.447D-01-0.105D+00-0.272D+00 + Coeff: -0.721D-01 0.137D+01 + Gap= 0.321 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=8.00D-06 MaxDP=4.62D-04 DE=-7.02D-07 OVMax= 1.03D-03 + + Cycle 9 Pass 1 IDiag 1: + E= -668.943612877593 Delta-E= -0.000000488969 Rises=F Damp=F + DIIS: error= 2.94D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -668.943612877593 IErMin= 9 ErrMin= 2.94D-05 + ErrMax= 2.94D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.76D-08 BMatP= 1.10D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.110D-03 0.546D-03-0.101D-01-0.140D-02 0.745D-01 0.275D-01 + Coeff-Com: -0.445D+00 0.274D-01 0.133D+01 + Coeff: 0.110D-03 0.546D-03-0.101D-01-0.140D-02 0.745D-01 0.275D-01 + Coeff: -0.445D+00 0.274D-01 0.133D+01 + Gap= 0.321 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=6.79D-06 MaxDP=4.66D-04 DE=-4.89D-07 OVMax= 1.06D-03 + + Cycle 10 Pass 1 IDiag 1: + E= -668.943613211984 Delta-E= -0.000000334391 Rises=F Damp=F + DIIS: error= 2.75D-05 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -668.943613211984 IErMin=10 ErrMin= 2.75D-05 + ErrMax= 2.75D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.02D-08 BMatP= 5.76D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.482D-03 0.460D-02-0.163D-01-0.155D-01 0.514D-01 0.951D-01 + Coeff-Com: -0.358D-01-0.516D+00 0.288D+00 0.114D+01 + Coeff: -0.482D-03 0.460D-02-0.163D-01-0.155D-01 0.514D-01 0.951D-01 + Coeff: -0.358D-01-0.516D+00 0.288D+00 0.114D+01 + Gap= 0.321 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=5.43D-06 MaxDP=4.17D-04 DE=-3.34D-07 OVMax= 9.55D-04 + + Cycle 11 Pass 1 IDiag 1: + E= -668.943613456882 Delta-E= -0.000000244899 Rises=F Damp=F + DIIS: error= 2.58D-05 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -668.943613456882 IErMin=11 ErrMin= 2.58D-05 + ErrMax= 2.58D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.32D-08 BMatP= 4.02D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.322D-04-0.262D-03 0.364D-02 0.826D-03-0.257D-01-0.137D-01 + Coeff-Com: 0.162D+00-0.307D-01-0.403D+00-0.585D-01 0.137D+01 + Coeff: -0.322D-04-0.262D-03 0.364D-02 0.826D-03-0.257D-01-0.137D-01 + Coeff: 0.162D+00-0.307D-01-0.403D+00-0.585D-01 0.137D+01 + Gap= 0.321 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=5.27D-06 MaxDP=4.28D-04 DE=-2.45D-07 OVMax= 9.78D-04 + + Cycle 12 Pass 1 IDiag 1: + E= -668.943613687565 Delta-E= -0.000000230683 Rises=F Damp=F + DIIS: error= 2.43D-05 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -668.943613687565 IErMin=12 ErrMin= 2.43D-05 + ErrMax= 2.43D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.00D-08 BMatP= 3.32D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.446D-03-0.420D-02 0.146D-01 0.154D-01-0.438D-01-0.938D-01 + Coeff-Com: -0.141D-01 0.567D+00-0.204D+00-0.134D+01-0.194D+00 0.230D+01 + Coeff: 0.446D-03-0.420D-02 0.146D-01 0.154D-01-0.438D-01-0.938D-01 + Coeff: -0.141D-01 0.567D+00-0.204D+00-0.134D+01-0.194D+00 0.230D+01 + Gap= 0.321 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.18D-05 MaxDP=9.70D-04 DE=-2.31D-07 OVMax= 2.21D-03 + + Cycle 13 Pass 1 IDiag 1: + E= -668.943614166188 Delta-E= -0.000000478622 Rises=F Damp=F + DIIS: error= 2.12D-05 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -668.943614166188 IErMin=13 ErrMin= 2.12D-05 + ErrMax= 2.12D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.43D-08 BMatP= 3.00D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.175D-04 0.924D-03-0.920D-02-0.190D-02 0.551D-01 0.409D-01 + Coeff-Com: -0.353D+00 0.746D-01 0.774D+00 0.215D+00-0.257D+01-0.233D+00 + Coeff-Com: 0.300D+01 + Coeff: 0.175D-04 0.924D-03-0.920D-02-0.190D-02 0.551D-01 0.409D-01 + Coeff: -0.353D+00 0.746D-01 0.774D+00 0.215D+00-0.257D+01-0.233D+00 + Coeff: 0.300D+01 + Gap= 0.321 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.90D-05 MaxDP=2.38D-03 DE=-4.79D-07 OVMax= 5.42D-03 + + Cycle 14 Pass 1 IDiag 1: + E= -668.943615097180 Delta-E= -0.000000930992 Rises=F Damp=F + DIIS: error= 1.43D-05 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -668.943615097180 IErMin=14 ErrMin= 1.43D-05 + ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.33D-08 BMatP= 2.43D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.491D-03 0.513D-02-0.211D-01-0.176D-01 0.745D-01 0.133D+00 + Coeff-Com: -0.171D+00-0.572D+00 0.587D+00 0.162D+01-0.993D+00-0.266D+01 + Coeff-Com: 0.119D+01 0.183D+01 + Coeff: -0.491D-03 0.513D-02-0.211D-01-0.176D-01 0.745D-01 0.133D+00 + Coeff: -0.171D+00-0.572D+00 0.587D+00 0.162D+01-0.993D+00-0.266D+01 + Coeff: 0.119D+01 0.183D+01 + Gap= 0.321 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=3.92D-05 MaxDP=3.22D-03 DE=-9.31D-07 OVMax= 7.33D-03 + + Cycle 15 Pass 1 IDiag 1: + E= -668.943615806798 Delta-E= -0.000000709618 Rises=F Damp=F + DIIS: error= 5.29D-06 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -668.943615806798 IErMin=15 ErrMin= 5.29D-06 + ErrMax= 5.29D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.29D-09 BMatP= 1.33D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.135D-03 0.979D-03-0.171D-02-0.349D-02-0.510D-02 0.206D-01 + Coeff-Com: 0.954D-01-0.173D+00-0.134D+00 0.237D+00 0.665D+00-0.225D+00 + Coeff-Com: -0.983D+00 0.229D+00 0.128D+01 + Coeff: -0.135D-03 0.979D-03-0.171D-02-0.349D-02-0.510D-02 0.206D-01 + Coeff: 0.954D-01-0.173D+00-0.134D+00 0.237D+00 0.665D+00-0.225D+00 + Coeff: -0.983D+00 0.229D+00 0.128D+01 + Gap= 0.321 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.72D-05 MaxDP=1.42D-03 DE=-7.10D-07 OVMax= 3.22D-03 + + Cycle 16 Pass 1 IDiag 1: + E= -668.943615918745 Delta-E= -0.000000111947 Rises=F Damp=F + DIIS: error= 1.45D-06 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -668.943615918745 IErMin=16 ErrMin= 1.45D-06 + ErrMax= 1.45D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.01D-10 BMatP= 3.29D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.104D-03-0.119D-02 0.544D-02 0.404D-02-0.223D-01-0.307D-01 + Coeff-Com: 0.711D-01 0.112D+00-0.194D+00-0.366D+00 0.400D+00 0.664D+00 + Coeff-Com: -0.554D+00-0.423D+00 0.308D+00 0.103D+01 + Coeff: 0.104D-03-0.119D-02 0.544D-02 0.404D-02-0.223D-01-0.307D-01 + Coeff: 0.711D-01 0.112D+00-0.194D+00-0.366D+00 0.400D+00 0.664D+00 + Coeff: -0.554D+00-0.423D+00 0.308D+00 0.103D+01 + Gap= 0.321 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=5.36D-06 MaxDP=4.45D-04 DE=-1.12D-07 OVMax= 1.00D-03 + + Cycle 17 Pass 1 IDiag 1: + E= -668.943615928418 Delta-E= -0.000000009673 Rises=F Damp=F + DIIS: error= 6.61D-07 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=17 EnMin= -668.943615928418 IErMin=17 ErrMin= 6.61D-07 + ErrMax= 6.61D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.01D-10 BMatP= 7.01D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.403D-04-0.360D-03 0.112D-02 0.129D-02-0.212D-02-0.907D-02 + Coeff-Com: -0.841D-02 0.535D-01-0.111D-01-0.964D-01-0.371D-01 0.122D+00 + Coeff-Com: 0.724D-01-0.858D-01-0.182D+00 0.182D+00 0.999D+00 + Coeff: 0.403D-04-0.360D-03 0.112D-02 0.129D-02-0.212D-02-0.907D-02 + Coeff: -0.841D-02 0.535D-01-0.111D-01-0.964D-01-0.371D-01 0.122D+00 + Coeff: 0.724D-01-0.858D-01-0.182D+00 0.182D+00 0.999D+00 + Gap= 0.321 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.16D-06 MaxDP=9.63D-05 DE=-9.67D-09 OVMax= 2.16D-04 + + Cycle 18 Pass 1 IDiag 1: + E= -668.943615928915 Delta-E= -0.000000000497 Rises=F Damp=F + DIIS: error= 3.07D-07 at cycle 18 NSaved= 18. + NSaved=18 IEnMin=18 EnMin= -668.943615928915 IErMin=18 ErrMin= 3.07D-07 + ErrMax= 3.07D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.70D-11 BMatP= 1.01D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.896D-05 0.109D-03-0.543D-03-0.360D-03 0.252D-02 0.234D-02 + Coeff-Com: -0.896D-02-0.581D-02 0.196D-01 0.273D-01-0.431D-01-0.634D-01 + Coeff-Com: 0.691D-01 0.369D-01-0.562D-01-0.820D-01 0.160D+00 0.942D+00 + Coeff: -0.896D-05 0.109D-03-0.543D-03-0.360D-03 0.252D-02 0.234D-02 + Coeff: -0.896D-02-0.581D-02 0.196D-01 0.273D-01-0.431D-01-0.634D-01 + Coeff: 0.691D-01 0.369D-01-0.562D-01-0.820D-01 0.160D+00 0.942D+00 + Gap= 0.321 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.87D-07 MaxDP=1.53D-05 DE=-4.97D-10 OVMax= 3.42D-05 + + Cycle 19 Pass 1 IDiag 1: + E= -668.943615928942 Delta-E= -0.000000000026 Rises=F Damp=F + DIIS: error= 1.68D-07 at cycle 19 NSaved= 19. + NSaved=19 IEnMin=19 EnMin= -668.943615928942 IErMin=19 ErrMin= 1.68D-07 + ErrMax= 1.68D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.06D-12 BMatP= 1.70D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.493D-05 0.390D-04-0.859D-04-0.159D-03-0.397D-04 0.983D-03 + Coeff-Com: 0.315D-02-0.826D-02-0.353D-03 0.961D-02 0.146D-01-0.100D-01 + Coeff-Com: -0.229D-01 0.898D-02 0.425D-01-0.408D-01-0.257D+00 0.837D-01 + Coeff-Com: 0.118D+01 + Coeff: -0.493D-05 0.390D-04-0.859D-04-0.159D-03-0.397D-04 0.983D-03 + Coeff: 0.315D-02-0.826D-02-0.353D-03 0.961D-02 0.146D-01-0.100D-01 + Coeff: -0.229D-01 0.898D-02 0.425D-01-0.408D-01-0.257D+00 0.837D-01 + Coeff: 0.118D+01 + Gap= 0.321 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=5.47D-08 MaxDP=4.02D-06 DE=-2.64D-11 OVMax= 8.72D-06 + + Cycle 20 Pass 1 IDiag 1: + E= -668.943615928956 Delta-E= -0.000000000015 Rises=F Damp=F + DIIS: error= 4.86D-08 at cycle 20 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= -668.943615928956 IErMin=20 ErrMin= 4.86D-08 + ErrMax= 4.86D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.29D-13 BMatP= 4.06D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.179D-05-0.208D-04 0.987D-04 0.659D-04-0.422D-03-0.469D-03 + Coeff-Com: 0.139D-02 0.137D-02-0.317D-02-0.586D-02 0.691D-02 0.128D-01 + Coeff-Com: -0.122D-01-0.594D-02 0.989D-02 0.789D-02-0.447D-01-0.113D+00 + Coeff-Com: 0.110D+00 0.104D+01 + Coeff: 0.179D-05-0.208D-04 0.987D-04 0.659D-04-0.422D-03-0.469D-03 + Coeff: 0.139D-02 0.137D-02-0.317D-02-0.586D-02 0.691D-02 0.128D-01 + Coeff: -0.122D-01-0.594D-02 0.989D-02 0.789D-02-0.447D-01-0.113D+00 + Coeff: 0.110D+00 0.104D+01 + Gap= 0.321 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=8.88D-09 MaxDP=2.60D-07 DE=-1.48D-11 OVMax= 8.82D-07 + + SCF Done: E(UwB97XD) = -668.943615929 A.U. after 20 cycles + NFock= 20 Conv=0.89D-08 -V/T= 2.0059 + = 0.0000 = 0.0000 = 3.0000 =12.0262 S= 3.0037 + = 0.000000000000E+00 + KE= 6.650247222259D+02 PE=-2.333927142843D+03 EE= 6.193861310509D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 12.0262, after 12.0001 + Leave Link 502 at Sun Aug 11 02:16:15 2024, MaxMem= 4294967296 cpu: 1767.5 + (Enter /usr/local/g09/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Sun Aug 11 02:16:15 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2724 LenP2D= 7947. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + Leave Link 701 at Sun Aug 11 02:16:15 2024, MaxMem= 4294967296 cpu: 2.2 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Aug 11 02:16:15 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/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=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 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= 2527 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 Sun Aug 11 02:16:25 2024, MaxMem= 4294967296 cpu: 156.0 + (Enter /usr/local/g09/l716.exe) + Dipole = 6.07611615D-01-3.98279920D-02 1.25416952D-01 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 16 0.000115522 0.000224673 -0.000223637 + 2 6 -0.000546285 -0.000323028 0.000334221 + 3 6 0.000198476 0.000071532 0.000236791 + 4 6 -0.000846194 -0.000478462 -0.000311401 + 5 6 0.000527877 0.000068917 0.000182912 + 6 6 -0.000172442 -0.000139919 -0.000365030 + 7 6 0.000274614 -0.000058381 0.000429750 + 8 6 0.000337262 0.000487278 0.000094817 + 9 1 0.000004499 -0.000002044 0.000003504 + 10 1 0.000095920 -0.000016204 0.000057063 + 11 1 0.000215226 -0.000003454 0.000158663 + 12 1 0.000056529 0.000133537 -0.000153444 + 13 1 -0.000143593 0.000031817 -0.000182156 + 14 1 0.000036046 -0.000005062 -0.000119494 + 15 1 -0.000043639 0.000129620 -0.000040899 + 16 1 -0.000109819 -0.000120821 -0.000101660 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000846194 RMS 0.000256197 + Leave Link 716 at Sun Aug 11 02:16:25 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000668436 RMS 0.000172790 + Search for a local minimum. + Step number 82 out of a maximum of 84 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .17279D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 47 48 50 51 52 + 53 54 55 56 57 + 58 59 60 61 62 + 63 64 65 66 67 + 68 69 70 71 72 + 73 74 75 77 76 + 78 80 81 82 + DE= -5.22D-04 DEPred=-9.75D-04 R= 5.36D-01 + TightC=F SS= 1.41D+00 RLast= 4.52D-01 DXNew= 3.2215D-01 1.3571D+00 + Trust test= 5.36D-01 RLast= 4.52D-01 DXMaxT set to 3.22D-01 + ITU= 1 -1 0 0 0 0 0 0 1 0 1 -1 1 1 0 0 0 0 0 -1 + ITU= -1 0 1 0 0 1 1 -1 1 1 1 1 1 0 1 1 1 1 1 1 + ITU= 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 + ITU= 1 0 -1 0 0 -1 0 0 0 1 0 0 1 0 0 + Eigenvalues --- 0.00000 0.00000 0.00009 0.00145 0.00313 + Eigenvalues --- 0.00662 0.00962 0.01086 0.01181 0.01745 + Eigenvalues --- 0.01839 0.02105 0.02356 0.03407 0.03976 + Eigenvalues --- 0.07099 0.08204 0.08926 0.09980 0.10393 + Eigenvalues --- 0.11039 0.11272 0.12130 0.13971 0.14277 + Eigenvalues --- 0.15800 0.17646 0.18437 0.21696 0.26330 + Eigenvalues --- 0.28245 0.31614 0.33472 0.34357 0.35059 + Eigenvalues --- 0.37869 0.38225 0.38446 0.38594 0.38693 + Eigenvalues --- 0.39656 0.48289 + Eigenvalue 1 is 4.52D-12 Eigenvector: + R2 D2 D3 D1 D4 + 1 0.65938 -0.43332 -0.43103 -0.41706 -0.06905 + D8 D6 D5 D11 A1 + 1 -0.05341 -0.04362 -0.04082 0.03240 -0.03046 + Eigenvalue 2 is 3.67D-09 Eigenvector: + R2 D6 D2 D3 D1 + 1 -0.50399 0.33764 -0.32307 -0.31294 -0.30478 + D4 D8 D7 D5 D9 + 1 0.29578 0.28970 0.19736 0.15551 0.14942 + Eigenvalue 3 is 9.12D-05 Eigenvector: + R2 D6 D4 D8 D3 + 1 0.55084 0.35311 0.34934 0.32724 0.22585 + D2 D1 D7 D5 A1 + 1 0.22006 0.21588 0.18278 0.17901 -0.16178 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 82 81 80 + RFO step: Lambda=-6.14891556D-06. + NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= -5.34D-04 SmlDif= 1.00D-05 + RMS Error= 0.7094216565D-03 NUsed= 3 EDIIS=F + DidBck=T Rises=F RFO-DIIS coefs: 0.05324 0.01293 0.93383 + Iteration 1 RMS(Cart)= 0.02109922 RMS(Int)= 0.00017406 + Iteration 2 RMS(Cart)= 0.00032081 RMS(Int)= 0.00000350 + Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000350 + ITry= 1 IFail=0 DXMaxC= 6.74D-02 DCOld= 1.00D+10 DXMaxT= 3.22D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 3.43579 0.00002 0.00231 -0.00027 0.00204 3.43782 + R2 9.46976 0.00000 0.00948 -0.01853 -0.00905 9.46070 + R3 2.81512 0.00020 -0.00122 0.00013 -0.00109 2.81404 + R4 2.10351 0.00005 -0.00015 -0.00018 -0.00033 2.10318 + R5 2.08083 0.00008 -0.00003 0.00018 0.00015 2.08098 + R6 2.80120 -0.00060 -0.00194 0.00031 -0.00163 2.79957 + R7 2.80711 0.00021 -0.00045 0.00019 -0.00026 2.80685 + R8 2.78613 0.00047 0.00239 -0.00013 0.00225 2.78839 + R9 2.08032 0.00006 0.00063 0.00005 0.00068 2.08100 + R10 2.80875 0.00009 0.00043 -0.00007 0.00036 2.80911 + R11 2.07933 -0.00019 -0.00050 0.00000 -0.00050 2.07883 + R12 2.65120 -0.00054 0.00100 -0.00003 0.00096 2.65216 + R13 2.06663 0.00003 0.00012 0.00005 0.00016 2.06679 + R14 2.62790 -0.00005 -0.00206 0.00025 -0.00180 2.62610 + R15 2.06742 0.00003 0.00004 0.00005 0.00008 2.06750 + R16 2.06650 0.00015 0.00049 0.00009 0.00058 2.06709 + A1 1.70960 -0.00005 0.01634 0.00326 0.01960 1.72920 + A2 1.99757 -0.00067 -0.00439 0.00021 -0.00418 1.99339 + A3 1.80296 0.00024 -0.00116 0.00075 -0.00040 1.80255 + A4 1.89658 0.00046 0.00421 -0.00057 0.00363 1.90021 + A5 1.95319 0.00007 0.00031 0.00017 0.00047 1.95367 + A6 1.95197 0.00004 0.00037 -0.00035 0.00002 1.95199 + A7 1.85035 -0.00008 0.00101 -0.00017 0.00084 1.85118 + A8 2.12626 -0.00007 0.00536 0.00038 0.00573 2.13199 + A9 2.09250 0.00028 0.00567 0.00069 0.00635 2.09885 + A10 1.97369 -0.00017 0.00075 -0.00004 0.00070 1.97440 + A11 1.96661 0.00000 -0.00107 0.00000 -0.00107 1.96555 + A12 2.06778 0.00001 -0.00213 -0.00021 -0.00234 2.06543 + A13 2.07086 -0.00008 -0.00433 0.00018 -0.00415 2.06671 + A14 1.96901 0.00002 -0.00097 0.00003 -0.00093 1.96808 + A15 2.08027 -0.00011 -0.00288 -0.00002 -0.00290 2.07737 + A16 2.06999 0.00006 -0.00041 -0.00005 -0.00045 2.06953 + A17 2.06867 -0.00004 0.00014 0.00019 0.00034 2.06901 + A18 2.11032 0.00015 0.00061 -0.00008 0.00053 2.11085 + A19 2.10232 -0.00011 -0.00106 -0.00012 -0.00118 2.10114 + A20 2.13601 0.00000 -0.00054 -0.00004 -0.00058 2.13543 + A21 2.07169 0.00002 0.00032 0.00000 0.00031 2.07200 + A22 2.07261 -0.00003 0.00005 0.00001 0.00006 2.07267 + A23 2.08165 0.00018 0.00061 -0.00015 0.00046 2.08212 + A24 2.09178 -0.00017 -0.00128 0.00001 -0.00127 2.09051 + A25 2.10912 -0.00001 0.00072 0.00009 0.00081 2.10994 + D1 -0.47568 -0.00002 0.02347 -0.02487 -0.00140 -0.47707 + D2 -2.60357 0.00011 0.02633 -0.02570 0.00063 -2.60294 + D3 1.71996 -0.00010 0.02407 -0.02563 -0.00156 1.71839 + D4 2.42784 0.00006 -0.03509 -0.00579 -0.04088 2.38696 + D5 -1.18930 0.00012 -0.00454 -0.00325 -0.00779 -1.19709 + D6 -1.81182 -0.00004 -0.03935 -0.00456 -0.04391 -1.85573 + D7 0.85422 0.00002 -0.00881 -0.00202 -0.01082 0.84340 + D8 0.26145 -0.00006 -0.03760 -0.00490 -0.04251 0.21894 + D9 2.92749 -0.00001 -0.00706 -0.00236 -0.00942 2.91807 + D10 1.84178 0.00019 0.02892 0.00234 0.03126 1.87304 + D11 -1.91299 0.00005 0.01610 0.00235 0.01845 -1.89454 + D12 -0.85369 0.00003 -0.00078 -0.00022 -0.00100 -0.85468 + D13 1.67473 -0.00011 -0.01360 -0.00021 -0.01381 1.66092 + D14 -2.24653 0.00003 -0.02958 -0.00204 -0.03163 -2.27815 + D15 0.93297 -0.00004 -0.03123 -0.00083 -0.03206 0.90091 + D16 0.45847 0.00010 -0.00057 0.00038 -0.00019 0.45828 + D17 -2.64522 0.00002 -0.00221 0.00159 -0.00062 -2.64584 + D18 0.88612 0.00003 0.00130 -0.00017 0.00113 0.88725 + D19 -1.66366 0.00006 0.00818 -0.00011 0.00807 -1.65559 + D20 -1.64112 0.00014 0.01328 -0.00002 0.01326 -1.62785 + D21 2.09229 0.00016 0.02016 0.00004 0.02020 2.11249 + D22 -0.52420 0.00010 -0.00091 0.00030 -0.00061 -0.52480 + D23 2.55181 0.00005 -0.00602 0.00012 -0.00590 2.54591 + D24 2.02938 0.00002 -0.00867 0.00026 -0.00841 2.02097 + D25 -1.17780 -0.00004 -0.01377 0.00007 -0.01370 -1.19150 + D26 0.12850 -0.00003 -0.00064 -0.00015 -0.00079 0.12771 + D27 -3.09556 -0.00008 -0.00321 -0.00051 -0.00372 -3.09928 + D28 -2.94783 0.00001 0.00437 0.00003 0.00441 -2.94342 + D29 0.11130 -0.00003 0.00180 -0.00032 0.00148 0.11278 + D30 -0.09589 -0.00001 0.00195 -0.00023 0.00172 -0.09417 + D31 3.00741 0.00006 0.00358 -0.00146 0.00211 3.00952 + D32 3.12820 0.00003 0.00451 0.00013 0.00464 3.13284 + D33 -0.05168 0.00010 0.00614 -0.00111 0.00503 -0.04665 + Item Value Threshold Converged? + Maximum Force 0.000668 0.000450 NO + RMS Force 0.000173 0.000300 YES + Maximum Displacement 0.067376 0.001800 NO + RMS Displacement 0.021153 0.001200 NO + Predicted change in Energy=-1.529233D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Aug 11 02:16:25 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 -2.886591 -1.572352 -0.918241 + 2 6 0 -1.434030 -1.483085 0.173386 + 3 6 0 -0.614010 -0.252318 -0.000603 + 4 6 0 -0.078763 0.508042 1.152702 + 5 6 0 1.378230 0.341020 1.315561 + 6 6 0 2.130126 0.592881 0.058200 + 7 6 0 1.501672 0.316438 -1.165865 + 8 6 0 0.161065 -0.039832 -1.249719 + 9 1 0 -3.691038 3.326546 -1.564457 + 10 1 0 -0.863242 -2.402957 -0.084888 + 11 1 0 -1.763668 -1.611720 1.216193 + 12 1 0 -0.522791 1.488968 1.383571 + 13 1 0 1.753314 -0.427003 2.008099 + 14 1 0 3.125228 1.046212 0.079222 + 15 1 0 2.066312 0.462628 -2.091505 + 16 1 0 -0.336305 -0.130497 -2.219730 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 S 0.000000 + 2 C 1.819217 0.000000 + 3 C 2.783733 1.489125 0.000000 + 4 C 4.062110 2.600076 1.481469 0.000000 + 5 C 5.180690 3.541289 2.460357 1.475550 0.000000 + 6 C 5.550596 4.126271 2.871951 2.466643 1.486519 + 7 C 4.783899 3.694621 2.481416 2.812515 2.484616 + 8 C 3.427346 2.579251 1.485322 2.475744 2.864821 + 9 H 5.006389 5.589878 4.972123 5.326862 6.550217 + 10 H 2.340582 1.112955 2.166672 3.258980 3.809837 + 11 H 2.412118 1.101206 2.156451 2.708565 3.700620 + 12 H 4.500840 3.335866 2.226282 1.101216 2.221776 + 13 H 5.603928 3.826310 3.109602 2.227671 1.100071 + 14 H 6.632780 5.214695 3.959098 3.421629 2.253404 + 15 H 5.481691 4.600861 3.473780 3.889510 3.477979 + 16 H 3.205741 2.959983 2.239751 3.441999 3.957302 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.403464 0.000000 + 8 C 2.447076 1.389672 0.000000 + 9 H 6.632639 6.015302 5.125452 0.000000 + 10 H 4.237425 3.762504 2.826728 6.558412 0.000000 + 11 H 4.621996 4.478218 3.500879 5.986088 1.769078 + 12 H 3.097991 3.460187 3.120753 4.701633 4.173650 + 13 H 2.232545 3.269568 3.646716 7.516200 3.889905 + 14 H 1.093699 2.172268 3.425178 7.373133 5.275565 + 15 H 2.154593 1.094075 2.142671 6.451890 4.562935 + 16 H 3.434462 2.165304 1.093855 4.861560 3.162165 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 3.343958 0.000000 + 13 H 3.794712 3.040005 0.000000 + 14 H 5.679667 3.899410 2.788023 0.000000 + 15 H 5.469236 4.453423 4.206681 2.484739 0.000000 + 16 H 4.004617 3.954898 4.725353 4.318801 2.478066 + 16 + 16 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C7H8S(7) + Framework group C1[X(C7H8S)] + Deg. of freedom 42 + Full point group C1 NOp 1 + Rotational constants (GHZ): 3.6898698 0.9245455 0.8386428 + Leave Link 202 at Sun Aug 11 02:16:25 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2SVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 156 basis functions, 268 primitive gaussians, 164 cartesian basis functions + 36 alpha electrons 30 beta electrons + nuclear repulsion energy 380.4299365534 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 300590 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 16 NActive= 16 NUniq= 16 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 off. + R6Disp: Grimme-D2 Dispersion energy= -0.0071820466 Hartrees. + Nuclear repulsion after empirical dispersion term = 380.4227545068 Hartrees. + Leave Link 301 at Sun Aug 11 02:16:25 2024, MaxMem= 4294967296 cpu: 0.8 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2723 LenP2D= 7944. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 156 RedAO= T EigKep= 1.07D-03 NBF= 156 + NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 300590 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 164 164 164 164 164 MxSgAt= 16 MxSgA2= 16. + Leave Link 302 at Sun Aug 11 02:16:26 2024, MaxMem= 4294967296 cpu: 5.1 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Aug 11 02:16:26 2024, MaxMem= 4294967296 cpu: 0.5 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000009 0.004547 0.003666 + Rot= 0.999997 0.000245 -0.000512 0.002268 Ang= 0.27 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 3.0000 =12.0262 S= 3.0037 + Leave Link 401 at Sun Aug 11 02:16:26 2024, MaxMem= 4294967296 cpu: 2.5 + (Enter /usr/local/g09/l502.exe) + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 10. + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=302289774. + IVT= 90270 IEndB= 90270 NGot= 4294967296 MDV= 3994923503 + LenX= 3994923503 LenY= 3994896166 + 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. + Level shift goal 0.100 maximum shift 0.100. + No special actions if energy rises. + Dynamic level shift is on during FON iterations. + 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -668.942887219037 + DIIS: error= 1.48D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -668.942887219037 IErMin= 1 ErrMin= 1.48D-03 + ErrMax= 1.48D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.41D-03 BMatP= 1.41D-03 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.701 Goal= 0.100 Shift= 0.000 + Gap= 0.740 Goal= 0.100 Shift= 0.000 + GapD= 0.701 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.14D-04 MaxDP=3.70D-03 OVMax= 6.11D-03 + + Cycle 2 Pass 1 IDiag 1: + E= -668.943553343573 Delta-E= -0.000666124535 Rises=F Damp=F + DIIS: error= 4.28D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -668.943553343573 IErMin= 2 ErrMin= 4.28D-04 + ErrMax= 4.28D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.30D-05 BMatP= 1.41D-03 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.206D+00 0.121D+01 + Coeff: -0.206D+00 0.121D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=8.28D-05 MaxDP=2.13D-03 DE=-6.66D-04 OVMax= 3.27D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -668.943618875558 Delta-E= -0.000065531985 Rises=F Damp=F + DIIS: error= 1.27D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -668.943618875558 IErMin= 3 ErrMin= 1.27D-04 + ErrMax= 1.27D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.61D-06 BMatP= 7.30D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.218D-01-0.220D-03 0.102D+01 + Coeff: -0.218D-01-0.220D-03 0.102D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.95D-05 MaxDP=7.72D-04 DE=-6.55D-05 OVMax= 1.30D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -668.943624665500 Delta-E= -0.000005789942 Rises=F Damp=F + DIIS: error= 6.98D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -668.943624665500 IErMin= 4 ErrMin= 6.98D-05 + ErrMax= 6.98D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.28D-06 BMatP= 6.61D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.287D-01-0.225D+00 0.451D+00 0.745D+00 + Coeff: 0.287D-01-0.225D+00 0.451D+00 0.745D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.70D-05 MaxDP=5.18D-04 DE=-5.79D-06 OVMax= 9.60D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -668.943626752376 Delta-E= -0.000002086876 Rises=F Damp=F + DIIS: error= 4.44D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -668.943626752376 IErMin= 5 ErrMin= 4.44D-05 + ErrMax= 4.44D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.69D-07 BMatP= 3.28D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.613D-02-0.218D-01-0.107D+00 0.695D-01 0.105D+01 + Coeff: 0.613D-02-0.218D-01-0.107D+00 0.695D-01 0.105D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=8.75D-06 MaxDP=2.48D-04 DE=-2.09D-06 OVMax= 6.02D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -668.943627300531 Delta-E= -0.000000548155 Rises=F Damp=F + DIIS: error= 2.21D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -668.943627300531 IErMin= 6 ErrMin= 2.21D-05 + ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.45D-07 BMatP= 3.69D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.543D-02 0.527D-01-0.166D+00-0.177D+00 0.421D+00 0.875D+00 + Coeff: -0.543D-02 0.527D-01-0.166D+00-0.177D+00 0.421D+00 0.875D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=4.85D-06 MaxDP=1.60D-04 DE=-5.48D-07 OVMax= 3.86D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -668.943627505123 Delta-E= -0.000000204592 Rises=F Damp=F + DIIS: error= 1.17D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -668.943627505123 IErMin= 7 ErrMin= 1.17D-05 + ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.85D-08 BMatP= 1.45D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.670D-03-0.199D-02 0.444D-01 0.450D-02-0.277D+00-0.116D+00 + Coeff-Com: 0.135D+01 + Coeff: -0.670D-03-0.199D-02 0.444D-01 0.450D-02-0.277D+00-0.116D+00 + Coeff: 0.135D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=3.18D-06 MaxDP=1.04D-04 DE=-2.05D-07 OVMax= 3.19D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -668.943627587907 Delta-E= -0.000000082784 Rises=F Damp=F + DIIS: error= 5.37D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -668.943627587907 IErMin= 8 ErrMin= 5.37D-06 + ErrMax= 5.37D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.04D-08 BMatP= 2.85D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.157D-02-0.166D-01 0.602D-01 0.562D-01-0.180D+00-0.301D+00 + Coeff-Com: 0.279D+00 0.110D+01 + Coeff: 0.157D-02-0.166D-01 0.602D-01 0.562D-01-0.180D+00-0.301D+00 + Coeff: 0.279D+00 0.110D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.10D-06 MaxDP=7.51D-05 DE=-8.28D-08 OVMax= 1.93D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -668.943627618013 Delta-E= -0.000000030107 Rises=F Damp=F + DIIS: error= 5.27D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -668.943627618013 IErMin= 9 ErrMin= 5.27D-06 + ErrMax= 5.27D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.56D-09 BMatP= 1.04D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.496D-03-0.260D-02-0.142D-02 0.948D-02 0.485D-01-0.288D-01 + Coeff-Com: -0.321D+00 0.175D+00 0.112D+01 + Coeff: 0.496D-03-0.260D-02-0.142D-02 0.948D-02 0.485D-01-0.288D-01 + Coeff: -0.321D+00 0.175D+00 0.112D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.33D-06 MaxDP=6.32D-05 DE=-3.01D-08 OVMax= 1.46D-04 + + Cycle 10 Pass 1 IDiag 1: + E= -668.943627630697 Delta-E= -0.000000012684 Rises=F Damp=F + DIIS: error= 4.93D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -668.943627630697 IErMin=10 ErrMin= 4.93D-06 + ErrMax= 4.93D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.65D-09 BMatP= 3.56D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.433D-03 0.485D-02-0.190D-01-0.167D-01 0.641D-01 0.871D-01 + Coeff-Com: -0.117D+00-0.342D+00 0.116D+00 0.122D+01 + Coeff: -0.433D-03 0.485D-02-0.190D-01-0.167D-01 0.641D-01 0.871D-01 + Coeff: -0.117D+00-0.342D+00 0.116D+00 0.122D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.03D-06 MaxDP=6.68D-05 DE=-1.27D-08 OVMax= 1.54D-04 + + Cycle 11 Pass 1 IDiag 1: + E= -668.943627638907 Delta-E= -0.000000008209 Rises=F Damp=F + DIIS: error= 4.50D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -668.943627638907 IErMin=11 ErrMin= 4.50D-06 + ErrMax= 4.50D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.06D-09 BMatP= 1.65D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.815D-04 0.194D-03 0.209D-02-0.100D-02-0.174D-01-0.290D-02 + Coeff-Com: 0.992D-01-0.211D-01-0.309D+00-0.769D-01 0.133D+01 + Coeff: -0.815D-04 0.194D-03 0.209D-02-0.100D-02-0.174D-01-0.290D-02 + Coeff: 0.992D-01-0.211D-01-0.309D+00-0.769D-01 0.133D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=8.38D-07 MaxDP=6.54D-05 DE=-8.21D-09 OVMax= 1.50D-04 + + Cycle 12 Pass 1 IDiag 1: + E= -668.943627645239 Delta-E= -0.000000006332 Rises=F Damp=F + DIIS: error= 4.23D-06 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -668.943627645239 IErMin=12 ErrMin= 4.23D-06 + ErrMax= 4.23D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.91D-10 BMatP= 1.06D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.171D-03-0.192D-02 0.765D-02 0.690D-02-0.259D-01-0.360D-01 + Coeff-Com: 0.479D-01 0.142D+00-0.507D-01-0.514D+00 0.200D-01 0.140D+01 + Coeff: 0.171D-03-0.192D-02 0.765D-02 0.690D-02-0.259D-01-0.360D-01 + Coeff: 0.479D-01 0.142D+00-0.507D-01-0.514D+00 0.200D-01 0.140D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=9.36D-07 MaxDP=7.66D-05 DE=-6.33D-09 OVMax= 1.74D-04 + + Cycle 13 Pass 1 IDiag 1: + E= -668.943627651953 Delta-E= -0.000000006714 Rises=F Damp=F + DIIS: error= 3.94D-06 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -668.943627651953 IErMin=13 ErrMin= 3.94D-06 + ErrMax= 3.94D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.91D-10 BMatP= 8.91D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.883D-05 0.482D-03-0.434D-02-0.909D-03 0.226D-01 0.140D-01 + Coeff-Com: -0.103D+00-0.142D-01 0.278D+00 0.169D+00-0.111D+01-0.265D+00 + Coeff-Com: 0.201D+01 + Coeff: 0.883D-05 0.482D-03-0.434D-02-0.909D-03 0.226D-01 0.140D-01 + Coeff: -0.103D+00-0.142D-01 0.278D+00 0.169D+00-0.111D+01-0.265D+00 + Coeff: 0.201D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.57D-06 MaxDP=1.30D-04 DE=-6.71D-09 OVMax= 2.94D-04 + + Cycle 14 Pass 1 IDiag 1: + E= -668.943627662392 Delta-E= -0.000000010439 Rises=F Damp=F + DIIS: error= 3.56D-06 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -668.943627662392 IErMin=14 ErrMin= 3.56D-06 + ErrMax= 3.56D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.67D-10 BMatP= 7.91D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.360D-03 0.418D-02-0.176D-01-0.144D-01 0.610D-01 0.815D-01 + Coeff-Com: -0.136D+00-0.290D+00 0.197D+00 0.107D+01-0.336D+00-0.271D+01 + Coeff-Com: 0.321D+00 0.277D+01 + Coeff: -0.360D-03 0.418D-02-0.176D-01-0.144D-01 0.610D-01 0.815D-01 + Coeff: -0.136D+00-0.290D+00 0.197D+00 0.107D+01-0.336D+00-0.271D+01 + Coeff: 0.321D+00 0.277D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=4.01D-06 MaxDP=3.32D-04 DE=-1.04D-08 OVMax= 7.52D-04 + + Cycle 15 Pass 1 IDiag 1: + E= -668.943627684482 Delta-E= -0.000000022090 Rises=F Damp=F + DIIS: error= 2.62D-06 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -668.943627684482 IErMin=15 ErrMin= 2.62D-06 + ErrMax= 2.62D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.94D-10 BMatP= 6.67D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.814D-04 0.137D-03 0.268D-02-0.972D-03-0.201D-01-0.510D-02 + Coeff-Com: 0.115D+00-0.185D-01-0.335D+00-0.103D+00 0.137D+01 0.158D+00 + Coeff-Com: -0.298D+01 0.459D+00 0.235D+01 + Coeff: -0.814D-04 0.137D-03 0.268D-02-0.972D-03-0.201D-01-0.510D-02 + Coeff: 0.115D+00-0.185D-01-0.335D+00-0.103D+00 0.137D+01 0.158D+00 + Coeff: -0.298D+01 0.459D+00 0.235D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=6.87D-06 MaxDP=5.70D-04 DE=-2.21D-08 OVMax= 1.29D-03 + + Cycle 16 Pass 1 IDiag 1: + E= -668.943627706649 Delta-E= -0.000000022167 Rises=F Damp=F + DIIS: error= 9.94D-07 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -668.943627706649 IErMin=16 ErrMin= 9.94D-07 + ErrMax= 9.94D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.02D-10 BMatP= 3.94D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.125D-03-0.177D-02 0.885D-02 0.597D-02-0.347D-01-0.390D-01 + Coeff-Com: 0.104D+00 0.121D+00-0.209D+00-0.506D+00 0.602D+00 0.137D+01 + Coeff-Com: -0.128D+01-0.111D+01 0.864D+00 0.110D+01 + Coeff: 0.125D-03-0.177D-02 0.885D-02 0.597D-02-0.347D-01-0.390D-01 + Coeff: 0.104D+00 0.121D+00-0.209D+00-0.506D+00 0.602D+00 0.137D+01 + Coeff: -0.128D+01-0.111D+01 0.864D+00 0.110D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=3.33D-06 MaxDP=2.76D-04 DE=-2.22D-08 OVMax= 6.24D-04 + + Cycle 17 Pass 1 IDiag 1: + E= -668.943627710271 Delta-E= -0.000000003622 Rises=F Damp=F + DIIS: error= 2.25D-07 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=17 EnMin= -668.943627710271 IErMin=17 ErrMin= 2.25D-07 + ErrMax= 2.25D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.34D-11 BMatP= 1.02D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.371D-04-0.280D-03 0.631D-03 0.103D-02 0.243D-03-0.538D-02 + Coeff-Com: -0.122D-01 0.223D-01 0.501D-01-0.484D-01-0.262D+00 0.226D+00 + Coeff-Com: 0.479D+00-0.278D+00-0.422D+00 0.171D+00 0.108D+01 + Coeff: 0.371D-04-0.280D-03 0.631D-03 0.103D-02 0.243D-03-0.538D-02 + Coeff: -0.122D-01 0.223D-01 0.501D-01-0.484D-01-0.262D+00 0.226D+00 + Coeff: 0.479D+00-0.278D+00-0.422D+00 0.171D+00 0.108D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=7.57D-07 MaxDP=6.26D-05 DE=-3.62D-09 OVMax= 1.42D-04 + + Cycle 18 Pass 1 IDiag 1: + E= -668.943627710444 Delta-E= -0.000000000173 Rises=F Damp=F + DIIS: error= 4.98D-08 at cycle 18 NSaved= 18. + NSaved=18 IEnMin=18 EnMin= -668.943627710444 IErMin=18 ErrMin= 4.98D-08 + ErrMax= 4.98D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.27D-12 BMatP= 1.34D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.191D-04 0.264D-03-0.133D-02-0.951D-03 0.538D-02 0.554D-02 + Coeff-Com: -0.151D-01-0.184D-01 0.323D-01 0.770D-01-0.107D+00-0.186D+00 + Coeff-Com: 0.191D+00 0.163D+00-0.141D+00-0.146D+00 0.307D-02 0.114D+01 + Coeff: -0.191D-04 0.264D-03-0.133D-02-0.951D-03 0.538D-02 0.554D-02 + Coeff: -0.151D-01-0.184D-01 0.323D-01 0.770D-01-0.107D+00-0.186D+00 + Coeff: 0.191D+00 0.163D+00-0.141D+00-0.146D+00 0.307D-02 0.114D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.25D-07 MaxDP=1.03D-05 DE=-1.73D-10 OVMax= 2.32D-05 + + Cycle 19 Pass 1 IDiag 1: + E= -668.943627710456 Delta-E= -0.000000000012 Rises=F Damp=F + DIIS: error= 1.64D-08 at cycle 19 NSaved= 19. + NSaved=19 IEnMin=19 EnMin= -668.943627710456 IErMin=19 ErrMin= 1.64D-08 + ErrMax= 1.64D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.41D-13 BMatP= 1.27D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.476D-05 0.431D-04-0.134D-03-0.164D-03 0.307D-03 0.787D-03 + Coeff-Com: 0.381D-03-0.352D-02-0.285D-02 0.953D-02 0.191D-01-0.305D-01 + Coeff-Com: -0.380D-01 0.352D-01 0.340D-01-0.228D-01-0.106D+00 0.649D-01 + Coeff-Com: 0.104D+01 + Coeff: -0.476D-05 0.431D-04-0.134D-03-0.164D-03 0.307D-03 0.787D-03 + Coeff: 0.381D-03-0.352D-02-0.285D-02 0.953D-02 0.191D-01-0.305D-01 + Coeff: -0.380D-01 0.352D-01 0.340D-01-0.228D-01-0.106D+00 0.649D-01 + Coeff: 0.104D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.39D-08 MaxDP=1.09D-06 DE=-1.18D-11 OVMax= 2.46D-06 + + Cycle 20 Pass 1 IDiag 1: + E= -668.943627710455 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 5.30D-09 at cycle 20 NSaved= 20. + NSaved=20 IEnMin=19 EnMin= -668.943627710456 IErMin=20 ErrMin= 5.30D-09 + ErrMax= 5.30D-09 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.76D-14 BMatP= 1.41D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.169D-05-0.293D-04 0.168D-03 0.103D-03-0.747D-03-0.642D-03 + Coeff-Com: 0.239D-02 0.189D-02-0.563D-02-0.945D-02 0.208D-01 0.209D-01 + Coeff-Com: -0.381D-01-0.164D-01 0.302D-01 0.158D-01-0.271D-01-0.160D+00 + Coeff-Com: 0.250D+00 0.916D+00 + Coeff: 0.169D-05-0.293D-04 0.168D-03 0.103D-03-0.747D-03-0.642D-03 + Coeff: 0.239D-02 0.189D-02-0.563D-02-0.945D-02 0.208D-01 0.209D-01 + Coeff: -0.381D-01-0.164D-01 0.302D-01 0.158D-01-0.271D-01-0.160D+00 + Coeff: 0.250D+00 0.916D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.29D-09 MaxDP=1.07D-07 DE= 4.55D-13 OVMax= 2.45D-07 + + SCF Done: E(UwB97XD) = -668.943627710 A.U. after 20 cycles + NFock= 20 Conv=0.23D-08 -V/T= 2.0059 + = 0.0000 = 0.0000 = 3.0000 =12.0260 S= 3.0037 + = 0.000000000000E+00 + KE= 6.650244840428D+02 PE=-2.333627893058D+03 EE= 6.192370267979D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 12.0260, after 12.0001 + Leave Link 502 at Sun Aug 11 02:18:02 2024, MaxMem= 4294967296 cpu: 1529.5 + (Enter /usr/local/g09/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Sun Aug 11 02:18:02 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2723 LenP2D= 7944. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + Leave Link 701 at Sun Aug 11 02:18:02 2024, MaxMem= 4294967296 cpu: 2.2 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Aug 11 02:18:02 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/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=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 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= 2527 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 Sun Aug 11 02:18:12 2024, MaxMem= 4294967296 cpu: 154.3 + (Enter /usr/local/g09/l716.exe) + Dipole = 6.03689788D-01-4.96409172D-02 1.16571183D-01 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 16 -0.000012477 -0.000000718 -0.000069724 + 2 6 0.000079602 0.000078713 0.000146306 + 3 6 0.000009477 0.000014721 0.000045355 + 4 6 -0.000076746 -0.000038905 -0.000072269 + 5 6 -0.000017505 -0.000005832 0.000032905 + 6 6 0.000046140 -0.000001451 -0.000052824 + 7 6 -0.000057541 -0.000006088 0.000006867 + 8 6 -0.000012231 0.000019454 0.000022179 + 9 1 0.000007161 -0.000004628 0.000004396 + 10 1 -0.000011188 -0.000018743 -0.000040738 + 11 1 0.000019829 0.000000681 -0.000044213 + 12 1 0.000017838 -0.000001981 -0.000002610 + 13 1 0.000001932 -0.000003971 -0.000000110 + 14 1 -0.000012525 -0.000005047 -0.000001914 + 15 1 -0.000007541 -0.000004833 0.000013127 + 16 1 0.000025776 -0.000021373 0.000013267 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000146306 RMS 0.000038559 + Leave Link 716 at Sun Aug 11 02:18:12 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000094106 RMS 0.000029410 + Search for a local minimum. + Step number 83 out of a maximum of 84 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .29410D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 46 47 48 50 51 + 52 53 54 55 56 + 57 58 59 60 61 + 62 63 64 65 66 + 67 68 69 70 71 + 72 73 74 75 77 + 76 79 78 80 81 + 82 83 + DE= -1.18D-05 DEPred=-1.53D-05 R= 7.70D-01 + TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 5.4179D-01 3.1288D-01 + Trust test= 7.70D-01 RLast= 1.04D-01 DXMaxT set to 3.22D-01 + ITU= 1 1 -1 0 0 0 0 0 0 1 0 1 -1 1 1 0 0 0 0 0 + ITU= -1 -1 0 1 0 0 1 1 -1 1 1 1 1 1 0 1 1 1 1 1 + ITU= 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 + ITU= -1 1 0 -1 0 0 -1 0 0 0 1 0 0 1 0 + Eigenvalues --- 0.00000 0.00000 0.00009 0.00048 0.00251 + Eigenvalues --- 0.00516 0.00790 0.01041 0.01190 0.01430 + Eigenvalues --- 0.01721 0.01970 0.02213 0.03656 0.04087 + Eigenvalues --- 0.07476 0.07976 0.08383 0.09324 0.10473 + Eigenvalues --- 0.10954 0.11341 0.12912 0.14171 0.14279 + Eigenvalues --- 0.15855 0.17712 0.19143 0.20988 0.27297 + Eigenvalues --- 0.30148 0.32211 0.33503 0.34265 0.35178 + Eigenvalues --- 0.38082 0.38251 0.38450 0.38597 0.39629 + Eigenvalues --- 0.39905 0.46296 + Eigenvalue 1 is 2.08D-12 Eigenvector: + R2 D2 D3 D1 A1 + 1 0.72996 -0.39237 -0.39010 -0.38534 -0.06540 + D6 D8 D4 D7 D15 + 1 0.04575 0.03809 0.03373 0.02569 0.02478 + Eigenvalue 2 is 1.41D-08 Eigenvector: + R2 D1 D4 D3 D2 + 1 0.55909 0.34050 -0.31865 0.29380 0.29335 + D8 D6 D5 D9 D7 + 1 -0.27304 -0.25558 -0.20095 -0.15534 -0.13788 + Eigenvalue 3 is 8.99D-05 Eigenvector: + R2 D4 D6 D8 D3 + 1 0.36870 0.36422 0.36072 0.33795 0.30347 + D2 D1 D5 D7 D9 + 1 0.29296 0.27665 0.22830 0.22479 0.20202 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 83 82 81 80 + RFO step: Lambda=-7.73175542D-07. + NNeg= 0 NP= 4 Switch= 2.50D-03 Rises=F DC= -5.34D-04 SmlDif= 1.00D-05 + RMS Error= 0.6522522783D-03 NUsed= 4 EDIIS=F + DidBck=T Rises=F RFO-DIIS coefs: 0.03418 0.03986 0.01287 0.91309 + Iteration 1 RMS(Cart)= 0.00237454 RMS(Int)= 0.00000279 + Iteration 2 RMS(Cart)= 0.00000348 RMS(Int)= 0.00000245 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000245 + ITry= 1 IFail=0 DXMaxC= 9.82D-03 DCOld= 1.00D+10 DXMaxT= 3.22D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 3.43782 0.00004 0.00029 0.00036 0.00065 3.43848 + R2 9.46070 -0.00001 0.01801 -0.01826 -0.00025 9.46046 + R3 2.81404 -0.00009 -0.00015 -0.00010 -0.00025 2.81379 + R4 2.10318 0.00002 0.00017 -0.00003 0.00014 2.10332 + R5 2.08098 -0.00005 -0.00017 -0.00003 -0.00020 2.08078 + R6 2.79957 -0.00009 -0.00033 -0.00020 -0.00052 2.79905 + R7 2.80685 -0.00005 -0.00019 -0.00011 -0.00030 2.80655 + R8 2.78839 0.00002 0.00016 0.00007 0.00022 2.78861 + R9 2.08100 -0.00001 -0.00004 0.00000 -0.00003 2.08096 + R10 2.80911 0.00004 0.00007 0.00006 0.00013 2.80925 + R11 2.07883 0.00000 -0.00001 0.00000 -0.00001 2.07882 + R12 2.65216 -0.00003 0.00005 -0.00002 0.00003 2.65219 + R13 2.06679 -0.00001 -0.00004 -0.00001 -0.00005 2.06674 + R14 2.62610 -0.00007 -0.00027 -0.00001 -0.00028 2.62582 + R15 2.06750 -0.00002 -0.00005 -0.00001 -0.00006 2.06744 + R16 2.06709 -0.00002 -0.00008 -0.00002 -0.00010 2.06698 + A1 1.72920 -0.00007 -0.00304 0.00238 -0.00065 1.72854 + A2 1.99339 -0.00009 -0.00026 -0.00021 -0.00047 1.99292 + A3 1.80255 -0.00001 -0.00074 -0.00007 -0.00081 1.80174 + A4 1.90021 0.00005 0.00060 -0.00003 0.00057 1.90078 + A5 1.95367 0.00003 -0.00016 0.00015 -0.00001 1.95366 + A6 1.95199 0.00003 0.00034 0.00007 0.00042 1.95241 + A7 1.85118 0.00000 0.00018 0.00010 0.00028 1.85146 + A8 2.13199 0.00004 -0.00029 -0.00011 -0.00038 2.13161 + A9 2.09885 -0.00007 -0.00058 -0.00005 -0.00062 2.09823 + A10 1.97440 0.00003 0.00006 0.00005 0.00011 1.97451 + A11 1.96555 -0.00002 -0.00001 0.00003 0.00001 1.96556 + A12 2.06543 0.00001 0.00018 0.00015 0.00033 2.06577 + A13 2.06671 0.00000 -0.00023 -0.00005 -0.00027 2.06643 + A14 1.96808 0.00000 -0.00005 -0.00002 -0.00006 1.96802 + A15 2.07737 0.00000 -0.00002 -0.00002 -0.00004 2.07733 + A16 2.06953 0.00000 0.00004 -0.00010 -0.00006 2.06947 + A17 2.06901 -0.00002 -0.00018 0.00004 -0.00014 2.06886 + A18 2.11085 0.00002 0.00008 0.00000 0.00008 2.11093 + A19 2.10114 0.00001 0.00011 -0.00002 0.00009 2.10122 + A20 2.13543 0.00001 0.00003 -0.00001 0.00003 2.13545 + A21 2.07200 0.00000 0.00000 0.00003 0.00003 2.07203 + A22 2.07267 -0.00001 -0.00001 -0.00001 -0.00002 2.07265 + A23 2.08212 0.00001 0.00015 -0.00006 0.00009 2.08220 + A24 2.09051 0.00001 -0.00003 0.00010 0.00007 2.09058 + A25 2.10994 -0.00002 -0.00008 -0.00002 -0.00010 2.10984 + D1 -0.47707 -0.00002 0.02430 -0.02354 0.00077 -0.47631 + D2 -2.60294 0.00001 0.02514 -0.02355 0.00159 -2.60135 + D3 1.71839 0.00000 0.02505 -0.02362 0.00143 1.71982 + D4 2.38696 0.00002 0.00515 -0.00112 0.00403 2.39099 + D5 -1.19709 0.00003 0.00307 -0.00142 0.00166 -1.19543 + D6 -1.85573 -0.00003 0.00391 -0.00126 0.00265 -1.85308 + D7 0.84340 -0.00003 0.00183 -0.00155 0.00028 0.84368 + D8 0.21894 0.00001 0.00426 -0.00098 0.00329 0.22222 + D9 2.91807 0.00001 0.00218 -0.00127 0.00091 2.91898 + D10 1.87304 -0.00002 -0.00189 -0.00043 -0.00233 1.87071 + D11 -1.89454 -0.00002 -0.00206 -0.00027 -0.00233 -1.89687 + D12 -0.85468 0.00000 0.00020 -0.00014 0.00006 -0.85463 + D13 1.66092 -0.00001 0.00003 0.00002 0.00005 1.66097 + D14 -2.27815 0.00000 0.00160 0.00070 0.00230 -2.27585 + D15 0.90091 -0.00002 0.00041 0.00017 0.00057 0.90148 + D16 0.45828 0.00001 -0.00037 0.00040 0.00003 0.45831 + D17 -2.64584 0.00000 -0.00157 -0.00014 -0.00170 -2.64754 + D18 0.88725 -0.00001 0.00018 -0.00021 -0.00004 0.88721 + D19 -1.65559 0.00000 0.00020 0.00004 0.00025 -1.65534 + D20 -1.62785 -0.00001 0.00019 -0.00046 -0.00027 -1.62813 + D21 2.11249 0.00000 0.00021 -0.00020 0.00002 2.11251 + D22 -0.52480 0.00000 -0.00031 0.00026 -0.00004 -0.52485 + D23 2.54591 0.00000 -0.00019 0.00061 0.00042 2.54634 + D24 2.02097 0.00000 -0.00036 0.00003 -0.00032 2.02064 + D25 -1.19150 0.00000 -0.00024 0.00038 0.00014 -1.19136 + D26 0.12771 0.00000 0.00014 0.00003 0.00017 0.12788 + D27 -3.09928 0.00001 0.00045 0.00019 0.00064 -3.09864 + D28 -2.94342 0.00000 0.00002 -0.00031 -0.00029 -2.94371 + D29 0.11278 0.00001 0.00034 -0.00016 0.00017 0.11295 + D30 -0.09417 0.00000 0.00025 -0.00034 -0.00009 -0.09426 + D31 3.00952 0.00002 0.00146 0.00020 0.00166 3.01118 + D32 3.13284 0.00000 -0.00007 -0.00049 -0.00056 3.13229 + D33 -0.04665 0.00001 0.00115 0.00005 0.00119 -0.04546 + Item Value Threshold Converged? + Maximum Force 0.000094 0.000450 YES + RMS Force 0.000029 0.000300 YES + Maximum Displacement 0.009819 0.001800 NO + RMS Displacement 0.002374 0.001200 NO + Predicted change in Energy=-5.096802D-07 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Aug 11 02:18:12 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 -2.884500 -1.573803 -0.919675 + 2 6 0 -1.433310 -1.482434 0.174175 + 3 6 0 -0.615033 -0.250626 0.000469 + 4 6 0 -0.078457 0.507890 1.154015 + 5 6 0 1.378645 0.339571 1.315639 + 6 6 0 2.129768 0.592247 0.057896 + 7 6 0 1.499987 0.317486 -1.165881 + 8 6 0 0.159145 -0.037515 -1.248909 + 9 1 0 -3.689054 3.324447 -1.569653 + 10 1 0 -0.861207 -2.401533 -0.084257 + 11 1 0 -1.763546 -1.611746 1.216597 + 12 1 0 -0.521325 1.488920 1.386584 + 13 1 0 1.753607 -0.429677 2.006875 + 14 1 0 3.125366 1.044439 0.078552 + 15 1 0 2.064035 0.463618 -2.091854 + 16 1 0 -0.338614 -0.128312 -2.218646 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 S 0.000000 + 2 C 1.819563 0.000000 + 3 C 2.783512 1.488994 0.000000 + 4 C 4.062944 2.599443 1.481192 0.000000 + 5 C 5.179964 3.539736 2.460235 1.475669 0.000000 + 6 C 5.548900 4.124724 2.871875 2.466749 1.486590 + 7 C 4.781350 3.693196 2.481216 2.812411 2.484584 + 8 C 3.425251 2.578540 1.485164 2.475472 2.864660 + 9 H 5.006259 5.588866 4.969510 5.328017 6.551028 + 10 H 2.340251 1.113028 2.166606 3.257416 3.806612 + 11 H 2.412807 1.101100 2.156548 2.708560 3.700109 + 12 H 4.503742 3.336255 2.226233 1.101199 2.221693 + 13 H 5.602300 3.824072 3.109370 2.227749 1.100067 + 14 H 6.630998 5.213037 3.959025 3.421840 2.253500 + 15 H 5.478420 4.599286 3.473524 3.889460 3.477953 + 16 H 3.202858 2.959324 2.239607 3.441987 3.957153 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.403477 0.000000 + 8 C 2.446976 1.389524 0.000000 + 9 H 6.631178 6.010905 5.119990 0.000000 + 10 H 4.234248 3.760081 2.825971 6.556674 0.000000 + 11 H 4.621479 4.477587 3.500523 5.986382 1.769238 + 12 H 3.098019 3.460207 3.120715 4.705636 4.173070 + 13 H 2.232565 3.269398 3.646400 7.517152 3.885654 + 14 H 1.093673 2.172311 3.425091 7.372336 5.272001 + 15 H 2.154598 1.094043 2.142498 6.446322 4.560326 + 16 H 3.434349 2.165064 1.093800 4.854708 3.161685 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 3.344568 0.000000 + 13 H 3.793704 3.039916 0.000000 + 14 H 5.679078 3.899598 2.788041 0.000000 + 15 H 5.468396 4.453634 4.206415 2.484842 0.000000 + 16 H 4.003985 3.955566 4.724748 4.318752 2.477737 + 16 + 16 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C7H8S(7) + Framework group C1[X(C7H8S)] + Deg. of freedom 42 + Full point group C1 NOp 1 + Rotational constants (GHZ): 3.6888686 0.9251066 0.8390280 + Leave Link 202 at Sun Aug 11 02:18:12 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2SVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 156 basis functions, 268 primitive gaussians, 164 cartesian basis functions + 36 alpha electrons 30 beta electrons + nuclear repulsion energy 380.4690103838 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 300590 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 16 NActive= 16 NUniq= 16 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 off. + R6Disp: Grimme-D2 Dispersion energy= -0.0071840405 Hartrees. + Nuclear repulsion after empirical dispersion term = 380.4618263434 Hartrees. + Leave Link 301 at Sun Aug 11 02:18:12 2024, MaxMem= 4294967296 cpu: 0.9 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2723 LenP2D= 7944. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 156 RedAO= T EigKep= 1.07D-03 NBF= 156 + NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 300590 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 164 164 164 164 164 MxSgAt= 16 MxSgA2= 16. + Leave Link 302 at Sun Aug 11 02:18:12 2024, MaxMem= 4294967296 cpu: 5.8 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Aug 11 02:18:12 2024, MaxMem= 4294967296 cpu: 0.4 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000129 0.000020 0.000195 + Rot= 1.000000 -0.000178 0.000022 -0.000181 Ang= -0.03 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 3.0000 =12.0260 S= 3.0037 + Leave Link 401 at Sun Aug 11 02:18:13 2024, MaxMem= 4294967296 cpu: 2.5 + (Enter /usr/local/g09/l502.exe) + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 10. + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=302289774. + IVT= 90270 IEndB= 90270 NGot= 4294967296 MDV= 3994923503 + LenX= 3994923503 LenY= 3994896166 + 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. + Level shift goal 0.100 maximum shift 0.100. + No special actions if energy rises. + Dynamic level shift is on during FON iterations. + 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -668.943622513100 + DIIS: error= 1.04D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -668.943622513100 IErMin= 1 ErrMin= 1.04D-04 + ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.06D-05 BMatP= 1.06D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.701 Goal= 0.100 Shift= 0.000 + Gap= 0.739 Goal= 0.100 Shift= 0.000 + RMSDP=1.78D-05 MaxDP=2.88D-04 OVMax= 4.94D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -668.943627337551 Delta-E= -0.000004824451 Rises=F Damp=F + DIIS: error= 2.66D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -668.943627337551 IErMin= 2 ErrMin= 2.66D-05 + ErrMax= 2.66D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.37D-07 BMatP= 1.06D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.194D+00 0.119D+01 + Coeff: -0.194D+00 0.119D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=6.64D-06 MaxDP=1.49D-04 DE=-4.82D-06 OVMax= 3.06D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -668.943627795833 Delta-E= -0.000000458282 Rises=F Damp=F + DIIS: error= 1.34D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -668.943627795833 IErMin= 3 ErrMin= 1.34D-05 + ErrMax= 1.34D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.97D-08 BMatP= 5.37D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.503D-01 0.178D+00 0.872D+00 + Coeff: -0.503D-01 0.178D+00 0.872D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.13D-06 MaxDP=5.20D-05 DE=-4.58D-07 OVMax= 1.22D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -668.943627843120 Delta-E= -0.000000047287 Rises=F Damp=F + DIIS: error= 9.40D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -668.943627843120 IErMin= 4 ErrMin= 9.40D-06 + ErrMax= 9.40D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.53D-08 BMatP= 6.97D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.301D-01-0.235D+00 0.310D+00 0.895D+00 + Coeff: 0.301D-01-0.235D+00 0.310D+00 0.895D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.62D-06 MaxDP=4.31D-05 DE=-4.73D-08 OVMax= 1.07D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -668.943627864112 Delta-E= -0.000000020992 Rises=F Damp=F + DIIS: error= 4.88D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -668.943627864112 IErMin= 5 ErrMin= 4.88D-06 + ErrMax= 4.88D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.91D-09 BMatP= 2.53D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.782D-02-0.327D-01-0.981D-01 0.406D-01 0.108D+01 + Coeff: 0.782D-02-0.327D-01-0.981D-01 0.406D-01 0.108D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=7.57D-07 MaxDP=2.25D-05 DE=-2.10D-08 OVMax= 6.02D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -668.943627868810 Delta-E= -0.000000004698 Rises=F Damp=F + DIIS: error= 2.55D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -668.943627868810 IErMin= 6 ErrMin= 2.55D-06 + ErrMax= 2.55D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.19D-09 BMatP= 2.91D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.445D-02 0.460D-01-0.118D+00-0.211D+00 0.450D+00 0.838D+00 + Coeff: -0.445D-02 0.460D-01-0.118D+00-0.211D+00 0.450D+00 0.838D+00 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=3.99D-07 MaxDP=1.88D-05 DE=-4.70D-09 OVMax= 4.37D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -668.943627870618 Delta-E= -0.000000001808 Rises=F Damp=F + DIIS: error= 2.13D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -668.943627870618 IErMin= 7 ErrMin= 2.13D-06 + ErrMax= 2.13D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.09D-10 BMatP= 1.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.203D-02 0.129D-01-0.517D-02-0.439D-01-0.886D-01 0.125D+00 + Coeff-Com: 0.100D+01 + Coeff: -0.203D-02 0.129D-01-0.517D-02-0.439D-01-0.886D-01 0.125D+00 + Coeff: 0.100D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.64D-07 MaxDP=1.93D-05 DE=-1.81D-09 OVMax= 4.44D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -668.943627871609 Delta-E= -0.000000000991 Rises=F Damp=F + DIIS: error= 1.97D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -668.943627871609 IErMin= 8 ErrMin= 1.97D-06 + ErrMax= 1.97D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.17D-10 BMatP= 3.09D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.927D-03-0.113D-01 0.361D-01 0.554D-01-0.160D+00-0.237D+00 + Coeff-Com: 0.259D+00 0.106D+01 + Coeff: 0.927D-03-0.113D-01 0.361D-01 0.554D-01-0.160D+00-0.237D+00 + Coeff: 0.259D+00 0.106D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.89D-07 MaxDP=2.30D-05 DE=-9.91D-10 OVMax= 5.23D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -668.943627872592 Delta-E= -0.000000000984 Rises=F Damp=F + DIIS: error= 1.87D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -668.943627872592 IErMin= 9 ErrMin= 1.87D-06 + ErrMax= 1.87D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.77D-10 BMatP= 2.17D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.627D-03-0.421D-02 0.310D-02 0.156D-01 0.213D-01-0.518D-01 + Coeff-Com: -0.294D+00 0.406D-01 0.127D+01 + Coeff: 0.627D-03-0.421D-02 0.310D-02 0.156D-01 0.213D-01-0.518D-01 + Coeff: -0.294D+00 0.406D-01 0.127D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=3.27D-07 MaxDP=2.69D-05 DE=-9.84D-10 OVMax= 6.10D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -668.943627873648 Delta-E= -0.000000001056 Rises=F Damp=F + DIIS: error= 1.78D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -668.943627873648 IErMin=10 ErrMin= 1.78D-06 + ErrMax= 1.78D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.59D-10 BMatP= 1.77D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.986D-03 0.114D-01-0.355D-01-0.543D-01 0.152D+00 0.228D+00 + Coeff-Com: -0.208D+00-0.100D+01-0.198D+00 0.211D+01 + Coeff: -0.986D-03 0.114D-01-0.355D-01-0.543D-01 0.152D+00 0.228D+00 + Coeff: -0.208D+00-0.100D+01-0.198D+00 0.211D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=6.95D-07 MaxDP=5.74D-05 DE=-1.06D-09 OVMax= 1.30D-04 + + Cycle 11 Pass 1 IDiag 1: + E= -668.943627875732 Delta-E= -0.000000002083 Rises=F Damp=F + DIIS: error= 1.61D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -668.943627875732 IErMin=11 ErrMin= 1.61D-06 + ErrMax= 1.61D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.33D-10 BMatP= 1.59D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.890D-03 0.474D-02 0.217D-02-0.124D-01-0.796D-01 0.309D-01 + Coeff-Com: 0.573D+00 0.217D+00-0.248D+01-0.368D+00 0.311D+01 + Coeff: -0.890D-03 0.474D-02 0.217D-02-0.124D-01-0.796D-01 0.309D-01 + Coeff: 0.573D+00 0.217D+00-0.248D+01-0.368D+00 0.311D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.86D-06 MaxDP=1.54D-04 DE=-2.08D-09 OVMax= 3.49D-04 + + Cycle 12 Pass 1 IDiag 1: + E= -668.943627880302 Delta-E= -0.000000004570 Rises=F Damp=F + DIIS: error= 1.17D-06 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -668.943627880302 IErMin=12 ErrMin= 1.17D-06 + ErrMax= 1.17D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.93D-11 BMatP= 1.33D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.102D-02-0.135D-01 0.482D-01 0.714D-01-0.232D+00-0.298D+00 + Coeff-Com: 0.439D+00 0.153D+01-0.568D+00-0.296D+01 0.942D+00 0.204D+01 + Coeff: 0.102D-02-0.135D-01 0.482D-01 0.714D-01-0.232D+00-0.298D+00 + Coeff: 0.439D+00 0.153D+01-0.568D+00-0.296D+01 0.942D+00 0.204D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=2.73D-06 MaxDP=2.26D-04 DE=-4.57D-09 OVMax= 5.11D-04 + + Cycle 13 Pass 1 IDiag 1: + E= -668.943627884392 Delta-E= -0.000000004090 Rises=F Damp=F + DIIS: error= 5.16D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -668.943627884392 IErMin=13 ErrMin= 5.16D-07 + ErrMax= 5.16D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.64D-11 BMatP= 7.93D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.668D-03-0.553D-02 0.105D-01 0.246D-01-0.171D-01-0.900D-01 + Coeff-Com: -0.192D+00 0.298D+00 0.107D+01-0.553D+00-0.131D+01 0.537D+00 + Coeff-Com: 0.122D+01 + Coeff: 0.668D-03-0.553D-02 0.105D-01 0.246D-01-0.171D-01-0.900D-01 + Coeff: -0.192D+00 0.298D+00 0.107D+01-0.553D+00-0.131D+01 0.537D+00 + Coeff: 0.122D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.37D-06 MaxDP=1.14D-04 DE=-4.09D-09 OVMax= 2.57D-04 + + Cycle 14 Pass 1 IDiag 1: + E= -668.943627885276 Delta-E= -0.000000000884 Rises=F Damp=F + DIIS: error= 1.90D-07 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -668.943627885276 IErMin=14 ErrMin= 1.90D-07 + ErrMax= 1.90D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.25D-12 BMatP= 2.64D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.403D-03 0.533D-02-0.196D-01-0.283D-01 0.938D-01 0.118D+00 + Coeff-Com: -0.185D+00-0.604D+00 0.236D+00 0.117D+01-0.399D+00-0.760D+00 + Coeff-Com: -0.110D-02 0.138D+01 + Coeff: -0.403D-03 0.533D-02-0.196D-01-0.283D-01 0.938D-01 0.118D+00 + Coeff: -0.185D+00-0.604D+00 0.236D+00 0.117D+01-0.399D+00-0.760D+00 + Coeff: -0.110D-02 0.138D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=5.52D-07 MaxDP=4.57D-05 DE=-8.84D-10 OVMax= 1.03D-04 + + Cycle 15 Pass 1 IDiag 1: + E= -668.943627885428 Delta-E= -0.000000000152 Rises=F Damp=F + DIIS: error= 9.05D-08 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -668.943627885428 IErMin=15 ErrMin= 9.05D-08 + ErrMax= 9.05D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.66D-12 BMatP= 8.25D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.245D-03 0.225D-02-0.515D-02-0.104D-01 0.143D-01 0.413D-01 + Coeff-Com: 0.370D-01-0.153D+00-0.287D+00 0.270D+00 0.354D+00-0.224D+00 + Coeff-Com: -0.381D+00 0.970D-01 0.124D+01 + Coeff: -0.245D-03 0.225D-02-0.515D-02-0.104D-01 0.143D-01 0.413D-01 + Coeff: 0.370D-01-0.153D+00-0.287D+00 0.270D+00 0.354D+00-0.224D+00 + Coeff: -0.381D+00 0.970D-01 0.124D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.85D-07 MaxDP=1.52D-05 DE=-1.52D-10 OVMax= 3.43D-05 + + Cycle 16 Pass 1 IDiag 1: + E= -668.943627885453 Delta-E= -0.000000000025 Rises=F Damp=F + DIIS: error= 5.95D-08 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -668.943627885453 IErMin=16 ErrMin= 5.95D-08 + ErrMax= 5.95D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.97D-13 BMatP= 2.66D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.122D-03-0.178D-02 0.720D-02 0.100D-01-0.368D-01-0.386D-01 + Coeff-Com: 0.773D-01 0.223D+00-0.130D+00-0.448D+00 0.220D+00 0.278D+00 + Coeff-Com: -0.566D-01-0.572D+00 0.223D+00 0.124D+01 + Coeff: 0.122D-03-0.178D-02 0.720D-02 0.100D-01-0.368D-01-0.386D-01 + Coeff: 0.773D-01 0.223D+00-0.130D+00-0.448D+00 0.220D+00 0.278D+00 + Coeff: -0.566D-01-0.572D+00 0.223D+00 0.124D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=8.48D-08 MaxDP=6.78D-06 DE=-2.55D-11 OVMax= 1.53D-05 + + Cycle 17 Pass 1 IDiag 1: + E= -668.943627885448 Delta-E= 0.000000000005 Rises=F Damp=F + DIIS: error= 1.92D-08 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=16 EnMin= -668.943627885453 IErMin=17 ErrMin= 1.92D-08 + ErrMax= 1.92D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.04D-13 BMatP= 7.97D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.425D-04-0.369D-03 0.694D-03 0.174D-02-0.191D-02-0.534D-02 + Coeff-Com: -0.119D-01 0.215D-01 0.627D-01-0.389D-01-0.738D-01 0.309D-01 + Coeff-Com: 0.806D-01-0.199D-02-0.259D+00-0.335D-01 0.123D+01 + Coeff: 0.425D-04-0.369D-03 0.694D-03 0.174D-02-0.191D-02-0.534D-02 + Coeff: -0.119D-01 0.215D-01 0.627D-01-0.389D-01-0.738D-01 0.309D-01 + Coeff: 0.806D-01-0.199D-02-0.259D+00-0.335D-01 0.123D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=1.77D-08 MaxDP=1.31D-06 DE= 5.46D-12 OVMax= 2.96D-06 + + Cycle 18 Pass 1 IDiag 1: + E= -668.943627885448 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 6.30D-09 at cycle 18 NSaved= 18. + NSaved=18 IEnMin=16 EnMin= -668.943627885453 IErMin=18 ErrMin= 6.30D-09 + ErrMax= 6.30D-09 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.26D-14 BMatP= 1.04D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.150D-04 0.244D-03-0.106D-02-0.138D-02 0.544D-02 0.580D-02 + Coeff-Com: -0.137D-01-0.320D-01 0.262D-01 0.647D-01-0.401D-01-0.406D-01 + Coeff-Com: 0.162D-01 0.875D-01-0.595D-01-0.186D+00 0.874D-01 0.108D+01 + Coeff: -0.150D-04 0.244D-03-0.106D-02-0.138D-02 0.544D-02 0.580D-02 + Coeff: -0.137D-01-0.320D-01 0.262D-01 0.647D-01-0.401D-01-0.406D-01 + Coeff: 0.162D-01 0.875D-01-0.595D-01-0.186D+00 0.874D-01 0.108D+01 + Gap= 0.320 Goal= 0.100 Shift= 0.000 + Gap= 0.237 Goal= 0.100 Shift= 0.000 + RMSDP=3.93D-09 MaxDP=2.69D-07 DE=-9.09D-13 OVMax= 6.09D-07 + + SCF Done: E(UwB97XD) = -668.943627885 A.U. after 18 cycles + NFock= 18 Conv=0.39D-08 -V/T= 2.0059 + = 0.0000 = 0.0000 = 3.0000 =12.0260 S= 3.0037 + = 0.000000000000E+00 + KE= 6.650253788612D+02 PE=-2.333706401700D+03 EE= 6.192755686103D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 12.0260, after 12.0001 + Leave Link 502 at Sun Aug 11 02:19:36 2024, MaxMem= 4294967296 cpu: 1323.0 + (Enter /usr/local/g09/l508.exe) + QCSCF skips out because SCF is already converged. + Leave Link 508 at Sun Aug 11 02:19:36 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2723 LenP2D= 7944. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + Leave Link 701 at Sun Aug 11 02:19:36 2024, MaxMem= 4294967296 cpu: 2.2 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Aug 11 02:19:36 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/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=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 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= 2527 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 Sun Aug 11 02:19:45 2024, MaxMem= 4294967296 cpu: 140.1 + (Enter /usr/local/g09/l716.exe) + Dipole = 6.03708938D-01-4.95392078D-02 1.16896548D-01 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 16 0.000044147 -0.000006366 0.000035262 + 2 6 -0.000067732 -0.000016849 -0.000054952 + 3 6 -0.000030089 -0.000016685 0.000040311 + 4 6 0.000044537 0.000042059 0.000043829 + 5 6 -0.000040172 0.000007956 -0.000009083 + 6 6 0.000022376 -0.000006599 -0.000028034 + 7 6 0.000053916 0.000010276 0.000037271 + 8 6 -0.000011783 -0.000020729 -0.000059374 + 9 1 0.000007024 -0.000004488 0.000004384 + 10 1 -0.000000597 0.000004168 -0.000003129 + 11 1 -0.000008290 0.000002055 0.000000736 + 12 1 -0.000005707 -0.000004743 -0.000003346 + 13 1 0.000000771 -0.000008534 0.000003986 + 14 1 -0.000002818 0.000008264 0.000001518 + 15 1 0.000005989 0.000006796 -0.000003760 + 16 1 -0.000011572 0.000003416 -0.000005618 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000067732 RMS 0.000025775 + Leave Link 716 at Sun Aug 11 02:19:45 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000064538 RMS 0.000017811 + Search for a local minimum. + Step number 84 out of a maximum of 84 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .17811D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 46 47 48 50 51 + 52 53 54 55 56 + 57 58 59 60 61 + 62 63 64 65 66 + 67 68 69 70 71 + 72 73 74 75 77 + 76 79 78 80 81 + 82 83 84 + DE= -1.75D-07 DEPred=-5.10D-07 R= 3.43D-01 + Trust test= 3.43D-01 RLast= 8.46D-03 DXMaxT set to 3.22D-01 + ITU= 0 1 1 -1 0 0 0 0 0 0 1 0 1 -1 1 1 0 0 0 0 + ITU= 0 -1 -1 0 1 0 0 1 1 -1 1 1 1 1 1 0 1 1 1 1 + ITU= 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + ITU= 0 -1 1 0 -1 0 0 -1 0 0 0 1 0 0 1 + Eigenvalues --- 0.00000 0.00000 0.00003 0.00108 0.00207 + Eigenvalues --- 0.00462 0.00772 0.01110 0.01168 0.01491 + Eigenvalues --- 0.01637 0.02120 0.02900 0.03622 0.04529 + Eigenvalues --- 0.05476 0.07698 0.08864 0.09217 0.10300 + Eigenvalues --- 0.10950 0.11291 0.11465 0.13246 0.14267 + Eigenvalues --- 0.16078 0.16991 0.18149 0.22568 0.23487 + Eigenvalues --- 0.28054 0.32208 0.33405 0.33721 0.35455 + Eigenvalues --- 0.38083 0.38224 0.38371 0.38593 0.38987 + Eigenvalues --- 0.39729 0.44754 + Eigenvalue 1 is 1.50D-12 Eigenvector: + R2 D3 D2 D1 A1 + 1 0.86800 0.28194 0.28125 0.27880 -0.07804 + D11 D13 D4 D15 D6 + 1 -0.02173 -0.01780 0.01776 0.01755 0.01722 + Eigenvalue 2 is 3.20D-08 Eigenvector: + D6 D8 D2 D4 D1 + 1 -0.37860 -0.34533 0.33642 -0.33160 0.31739 + D3 R2 D7 D9 D5 + 1 0.31649 -0.26487 -0.26096 -0.22769 -0.21396 + Eigenvalue 3 is 3.46D-05 Eigenvector: + R2 D3 D1 D2 D6 + 1 0.41250 -0.39377 -0.37921 -0.37751 -0.28844 + D8 D4 D7 D9 D5 + 1 -0.26295 -0.26251 -0.20340 -0.17791 -0.17747 + En-DIIS/RFO-DIIS IScMMF= 0 using points: 84 83 82 81 80 + RFO step: Lambda=-9.72497465D-08. + NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -5.34D-04 SmlDif= 1.00D-05 + RMS Error= 0.1244255504D-03 NUsed= 5 EDIIS=F + DidBck=T Rises=F RFO-DIIS coefs: 0.23479 0.12326 0.05712 0.01277 0.57207 + Iteration 1 RMS(Cart)= 0.00837369 RMS(Int)= 0.00003419 + Iteration 2 RMS(Cart)= 0.00006145 RMS(Int)= 0.00000315 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000315 + ITry= 1 IFail=0 DXMaxC= 4.24D-02 DCOld= 1.00D+10 DXMaxT= 3.22D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 3.43848 -0.00006 -0.00034 -0.00051 -0.00085 3.43763 + R2 9.46046 -0.00001 0.01190 -0.02085 -0.00895 9.45151 + R3 2.81379 0.00003 0.00011 0.00019 0.00030 2.81409 + R4 2.10332 0.00000 0.00001 -0.00002 -0.00001 2.10331 + R5 2.08078 0.00000 0.00003 0.00000 0.00003 2.08081 + R6 2.79905 0.00005 0.00024 -0.00032 -0.00009 2.79896 + R7 2.80655 0.00006 0.00011 0.00055 0.00066 2.80721 + R8 2.78861 -0.00002 -0.00014 0.00007 -0.00006 2.78855 + R9 2.08096 0.00000 -0.00002 -0.00013 -0.00015 2.08081 + R10 2.80925 0.00002 -0.00007 0.00060 0.00053 2.80978 + R11 2.07882 0.00001 0.00002 0.00014 0.00016 2.07898 + R12 2.65219 -0.00002 -0.00001 0.00012 0.00011 2.65230 + R13 2.06674 0.00000 0.00001 -0.00004 -0.00003 2.06671 + R14 2.62582 0.00006 0.00008 0.00007 0.00015 2.62597 + R15 2.06744 0.00001 0.00001 0.00005 0.00006 2.06750 + R16 2.06698 0.00001 0.00001 -0.00003 -0.00002 2.06696 + A1 1.72854 -0.00006 -0.00382 0.00077 -0.00305 1.72550 + A2 1.99292 0.00000 0.00030 0.00019 0.00048 1.99341 + A3 1.80174 0.00000 0.00013 0.00017 0.00030 1.80204 + A4 1.90078 -0.00001 -0.00015 -0.00022 -0.00038 1.90041 + A5 1.95366 0.00000 -0.00010 0.00006 -0.00005 1.95361 + A6 1.95241 0.00000 -0.00008 -0.00003 -0.00012 1.95229 + A7 1.85146 0.00000 -0.00011 -0.00017 -0.00028 1.85119 + A8 2.13161 0.00003 -0.00003 0.00011 0.00009 2.13170 + A9 2.09823 -0.00002 -0.00007 -0.00053 -0.00058 2.09764 + A10 1.97451 -0.00001 -0.00006 0.00024 0.00019 1.97470 + A11 1.96556 0.00000 0.00000 0.00009 0.00009 1.96565 + A12 2.06577 0.00000 -0.00007 0.00026 0.00019 2.06596 + A13 2.06643 0.00000 0.00018 0.00009 0.00028 2.06671 + A14 1.96802 0.00002 0.00004 0.00018 0.00022 1.96824 + A15 2.07733 -0.00001 0.00010 -0.00008 0.00002 2.07735 + A16 2.06947 -0.00001 0.00009 -0.00030 -0.00022 2.06925 + A17 2.06886 0.00000 -0.00002 -0.00057 -0.00058 2.06828 + A18 2.11093 0.00000 -0.00003 0.00026 0.00023 2.11117 + A19 2.10122 0.00000 0.00003 0.00026 0.00029 2.10151 + A20 2.13545 0.00001 0.00001 0.00018 0.00019 2.13564 + A21 2.07203 -0.00001 -0.00003 -0.00004 -0.00007 2.07197 + A22 2.07265 0.00000 0.00001 -0.00010 -0.00009 2.07256 + A23 2.08220 -0.00001 0.00001 0.00017 0.00018 2.08238 + A24 2.09058 0.00000 -0.00003 -0.00009 -0.00012 2.09046 + A25 2.10984 0.00001 0.00000 -0.00004 -0.00004 2.10980 + D1 -0.47631 0.00000 0.01476 -0.02792 -0.01316 -0.48947 + D2 -2.60135 0.00000 0.01463 -0.02821 -0.01358 -2.61493 + D3 1.71982 0.00000 0.01475 -0.02801 -0.01326 1.70656 + D4 2.39099 0.00000 0.00112 0.00379 0.00492 2.39591 + D5 -1.19543 0.00000 0.00079 0.00339 0.00417 -1.19126 + D6 -1.85308 0.00000 0.00142 0.00418 0.00561 -1.84747 + D7 0.84368 0.00000 0.00109 0.00377 0.00485 0.84854 + D8 0.22222 0.00000 0.00116 0.00398 0.00514 0.22736 + D9 2.91898 0.00000 0.00083 0.00357 0.00439 2.92337 + D10 1.87071 0.00000 -0.00022 0.00065 0.00043 1.87115 + D11 -1.89687 0.00000 0.00002 0.00134 0.00137 -1.89551 + D12 -0.85463 0.00000 0.00010 0.00121 0.00132 -0.85331 + D13 1.66097 0.00001 0.00035 0.00190 0.00225 1.66322 + D14 -2.27585 -0.00001 0.00006 -0.00119 -0.00113 -2.27698 + D15 0.90148 -0.00001 0.00063 -0.00246 -0.00183 0.89965 + D16 0.45831 0.00000 -0.00025 -0.00157 -0.00182 0.45649 + D17 -2.64754 0.00000 0.00033 -0.00285 -0.00252 -2.65006 + D18 0.88721 0.00001 0.00011 0.00040 0.00051 0.88772 + D19 -1.65534 0.00000 -0.00029 0.00083 0.00054 -1.65480 + D20 -1.62813 0.00001 -0.00003 -0.00036 -0.00039 -1.62851 + D21 2.11251 0.00000 -0.00043 0.00007 -0.00036 2.11215 + D22 -0.52485 0.00000 -0.00015 -0.00139 -0.00154 -0.52639 + D23 2.54634 -0.00001 -0.00029 -0.00218 -0.00246 2.54387 + D24 2.02064 0.00000 0.00026 -0.00174 -0.00148 2.01916 + D25 -1.19136 0.00000 0.00012 -0.00252 -0.00240 -1.19376 + D26 0.12788 0.00000 -0.00003 0.00101 0.00099 0.12887 + D27 -3.09864 -0.00001 -0.00009 0.00154 0.00144 -3.09720 + D28 -2.94371 0.00000 0.00012 0.00179 0.00190 -2.94181 + D29 0.11295 0.00000 0.00005 0.00231 0.00236 0.11532 + D30 -0.09426 0.00000 0.00018 0.00051 0.00069 -0.09357 + D31 3.01118 -0.00001 -0.00040 0.00180 0.00140 3.01258 + D32 3.13229 0.00000 0.00025 -0.00002 0.00024 3.13252 + D33 -0.04546 0.00000 -0.00033 0.00128 0.00095 -0.04451 + Item Value Threshold Converged? + Maximum Force 0.000065 0.000450 YES + RMS Force 0.000018 0.000300 YES + Maximum Displacement 0.042384 0.001800 NO + RMS Displacement 0.008381 0.001200 NO + Predicted change in Energy=-3.607486D-07 + Optimization stopped. + -- Number of steps exceeded, NStep= 84 + -- Flag reset to prevent archiving. + ---------------------------- + ! Non-Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.8191 -DE/DX = -0.0001 ! + ! R2 R(1,9) 5.0015 -DE/DX = 0.0 ! + ! R3 R(2,3) 1.4892 -DE/DX = 0.0 ! + ! R4 R(2,10) 1.113 -DE/DX = 0.0 ! + ! R5 R(2,11) 1.1011 -DE/DX = 0.0 ! + ! R6 R(3,4) 1.4811 -DE/DX = 0.0 ! + ! R7 R(3,8) 1.4855 -DE/DX = 0.0001 ! + ! R8 R(4,5) 1.4756 -DE/DX = 0.0 ! + ! R9 R(4,12) 1.1011 -DE/DX = 0.0 ! + ! R10 R(5,6) 1.4869 -DE/DX = 0.0 ! + ! R11 R(5,13) 1.1002 -DE/DX = 0.0 ! + ! R12 R(6,7) 1.4035 -DE/DX = 0.0 ! + ! R13 R(6,14) 1.0937 -DE/DX = 0.0 ! + ! R14 R(7,8) 1.3896 -DE/DX = 0.0001 ! + ! R15 R(7,15) 1.0941 -DE/DX = 0.0 ! + ! R16 R(8,16) 1.0938 -DE/DX = 0.0 ! + ! A1 A(2,1,9) 98.8637 -DE/DX = -0.0001 ! + ! A2 A(1,2,3) 114.2139 -DE/DX = 0.0 ! + ! A3 A(1,2,10) 103.2495 -DE/DX = 0.0 ! + ! A4 A(1,2,11) 108.8853 -DE/DX = 0.0 ! + ! A5 A(3,2,10) 111.9335 -DE/DX = 0.0 ! + ! A6 A(3,2,11) 111.858 -DE/DX = 0.0 ! + ! A7 A(10,2,11) 106.0652 -DE/DX = 0.0 ! + ! A8 A(2,3,4) 122.1374 -DE/DX = 0.0 ! + ! A9 A(2,3,8) 120.1861 -DE/DX = 0.0 ! + ! A10 A(4,3,8) 113.1419 -DE/DX = 0.0 ! + ! A11 A(3,4,5) 112.6234 -DE/DX = 0.0 ! + ! A12 A(3,4,12) 118.3708 -DE/DX = 0.0 ! + ! A13 A(5,4,12) 118.4138 -DE/DX = 0.0 ! + ! A14 A(4,5,6) 112.7717 -DE/DX = 0.0 ! + ! A15 A(4,5,13) 119.0234 -DE/DX = 0.0 ! + ! A16 A(6,5,13) 118.5596 -DE/DX = 0.0 ! + ! A17 A(5,6,7) 118.5037 -DE/DX = 0.0 ! + ! A18 A(5,6,14) 120.961 -DE/DX = 0.0 ! + ! A19 A(7,6,14) 120.4079 -DE/DX = 0.0 ! + ! A20 A(6,7,8) 122.3633 -DE/DX = 0.0 ! + ! A21 A(6,7,15) 118.7149 -DE/DX = 0.0 ! + ! A22 A(8,7,15) 118.749 -DE/DX = 0.0 ! + ! A23 A(3,8,7) 119.3116 -DE/DX = 0.0 ! + ! A24 A(3,8,16) 119.7747 -DE/DX = 0.0 ! + ! A25 A(7,8,16) 120.8827 -DE/DX = 0.0 ! + ! D1 D(9,1,2,3) -28.0448 -DE/DX = 0.0 ! + ! D2 D(9,1,2,10) -149.8243 -DE/DX = 0.0 ! + ! D3 D(9,1,2,11) 97.7787 -DE/DX = 0.0 ! + ! D4 D(1,2,3,4) 137.2758 -DE/DX = 0.0 ! + ! D5 D(1,2,3,8) -68.2544 -DE/DX = 0.0 ! + ! D6 D(10,2,3,4) -105.8523 -DE/DX = 0.0 ! + ! D7 D(10,2,3,8) 48.6176 -DE/DX = 0.0 ! + ! D8 D(11,2,3,4) 13.0269 -DE/DX = 0.0 ! + ! D9 D(11,2,3,8) 167.4968 -DE/DX = 0.0 ! + ! D10 D(2,3,4,5) 107.2088 -DE/DX = 0.0 ! + ! D11 D(2,3,4,12) -108.6047 -DE/DX = 0.0 ! + ! D12 D(8,3,4,5) -48.8911 -DE/DX = 0.0 ! + ! D13 D(8,3,4,12) 95.2954 -DE/DX = 0.0 ! + ! D14 D(2,3,8,7) -130.4614 -DE/DX = 0.0 ! + ! D15 D(2,3,8,16) 51.5462 -DE/DX = 0.0 ! + ! D16 D(4,3,8,7) 26.1551 -DE/DX = 0.0 ! + ! D17 D(4,3,8,16) -151.8373 -DE/DX = 0.0 ! + ! D18 D(3,4,5,6) 50.8627 -DE/DX = 0.0 ! + ! D19 D(3,4,5,13) -94.8131 -DE/DX = 0.0 ! + ! D20 D(12,4,5,6) -93.307 -DE/DX = 0.0 ! + ! D21 D(12,4,5,13) 121.0173 -DE/DX = 0.0 ! + ! D22 D(4,5,6,7) -30.16 -DE/DX = 0.0 ! + ! D23 D(4,5,6,14) 145.7532 -DE/DX = 0.0 ! + ! D24 D(13,5,6,7) 115.6893 -DE/DX = 0.0 ! + ! D25 D(13,5,6,14) -68.3976 -DE/DX = 0.0 ! + ! D26 D(5,6,7,8) 7.3835 -DE/DX = 0.0 ! + ! D27 D(5,6,7,15) -177.4563 -DE/DX = 0.0 ! + ! D28 D(14,6,7,8) -168.5531 -DE/DX = 0.0 ! + ! D29 D(14,6,7,15) 6.6071 -DE/DX = 0.0 ! + ! D30 D(6,7,8,3) -5.3611 -DE/DX = 0.0 ! + ! D31 D(6,7,8,16) 172.6084 -DE/DX = 0.0 ! + ! D32 D(15,7,8,3) 179.4803 -DE/DX = 0.0 ! + ! D33 D(15,7,8,16) -2.5502 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Largest change from initial coordinates is atom 9 0.420 Angstoms. + Leave Link 103 at Sun Aug 11 02:19:45 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 -2.884500 -1.573803 -0.919675 + 2 6 0 -1.433310 -1.482434 0.174175 + 3 6 0 -0.615033 -0.250626 0.000469 + 4 6 0 -0.078457 0.507890 1.154015 + 5 6 0 1.378645 0.339571 1.315639 + 6 6 0 2.129768 0.592247 0.057896 + 7 6 0 1.499987 0.317486 -1.165881 + 8 6 0 0.159145 -0.037515 -1.248909 + 9 1 0 -3.689054 3.324447 -1.569653 + 10 1 0 -0.861207 -2.401533 -0.084257 + 11 1 0 -1.763546 -1.611746 1.216597 + 12 1 0 -0.521325 1.488920 1.386584 + 13 1 0 1.753607 -0.429677 2.006875 + 14 1 0 3.125366 1.044439 0.078552 + 15 1 0 2.064035 0.463618 -2.091854 + 16 1 0 -0.338614 -0.128312 -2.218646 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 S 0.000000 + 2 C 1.819563 0.000000 + 3 C 2.783512 1.488994 0.000000 + 4 C 4.062944 2.599443 1.481192 0.000000 + 5 C 5.179964 3.539736 2.460235 1.475669 0.000000 + 6 C 5.548900 4.124724 2.871875 2.466749 1.486590 + 7 C 4.781350 3.693196 2.481216 2.812411 2.484584 + 8 C 3.425251 2.578540 1.485164 2.475472 2.864660 + 9 H 5.006259 5.588866 4.969510 5.328017 6.551028 + 10 H 2.340251 1.113028 2.166606 3.257416 3.806612 + 11 H 2.412807 1.101100 2.156548 2.708560 3.700109 + 12 H 4.503742 3.336255 2.226233 1.101199 2.221693 + 13 H 5.602300 3.824072 3.109370 2.227749 1.100067 + 14 H 6.630998 5.213037 3.959025 3.421840 2.253500 + 15 H 5.478420 4.599286 3.473524 3.889460 3.477953 + 16 H 3.202858 2.959324 2.239607 3.441987 3.957153 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.403477 0.000000 + 8 C 2.446976 1.389524 0.000000 + 9 H 6.631178 6.010905 5.119990 0.000000 + 10 H 4.234248 3.760081 2.825971 6.556674 0.000000 + 11 H 4.621479 4.477587 3.500523 5.986382 1.769238 + 12 H 3.098019 3.460207 3.120715 4.705636 4.173070 + 13 H 2.232565 3.269398 3.646400 7.517152 3.885654 + 14 H 1.093673 2.172311 3.425091 7.372336 5.272001 + 15 H 2.154598 1.094043 2.142498 6.446322 4.560326 + 16 H 3.434349 2.165064 1.093800 4.854708 3.161685 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 3.344568 0.000000 + 13 H 3.793704 3.039916 0.000000 + 14 H 5.679078 3.899598 2.788041 0.000000 + 15 H 5.468396 4.453634 4.206415 2.484842 0.000000 + 16 H 4.003985 3.955566 4.724748 4.318752 2.477737 + 16 + 16 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C7H8S(7) + Framework group C1[X(C7H8S)] + Deg. of freedom 42 + Full point group C1 NOp 1 + Rotational constants (GHZ): 3.6888686 0.9251066 0.8390280 + Leave Link 202 at Sun Aug 11 02:19:45 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Alpha occ. eigenvalues -- -89.01758 -10.34238 -10.32387 -10.32250 -10.32152 + Alpha occ. eigenvalues -- -10.32039 -10.31819 -10.31667 -8.06872 -6.02914 + Alpha occ. eigenvalues -- -6.02044 -6.01093 -0.96570 -0.90128 -0.85143 + Alpha occ. eigenvalues -- -0.83136 -0.74059 -0.70140 -0.67524 -0.60394 + Alpha occ. eigenvalues -- -0.59231 -0.55722 -0.52790 -0.51160 -0.50621 + Alpha occ. eigenvalues -- -0.48502 -0.47913 -0.45145 -0.43339 -0.39985 + Alpha occ. eigenvalues -- -0.36334 -0.33493 -0.31710 -0.30762 -0.28678 + Alpha occ. eigenvalues -- -0.22071 + Alpha virt. eigenvalues -- 0.09921 0.13050 0.15522 0.17110 0.18468 + Alpha virt. eigenvalues -- 0.19123 0.19707 0.20594 0.22564 0.27990 + Alpha virt. eigenvalues -- 0.31964 0.32510 0.35318 0.37527 0.40965 + Alpha virt. eigenvalues -- 0.43469 0.44641 0.46171 0.48987 0.50122 + Alpha virt. eigenvalues -- 0.50838 0.51993 0.54860 0.55894 0.56071 + Alpha virt. eigenvalues -- 0.58058 0.59024 0.60051 0.61588 0.64348 + Alpha virt. eigenvalues -- 0.64370 0.65628 0.66926 0.68900 0.69873 + Alpha virt. eigenvalues -- 0.70654 0.71146 0.72377 0.73284 0.73916 + Alpha virt. eigenvalues -- 0.75073 0.75899 0.76032 0.77293 0.78650 + Alpha virt. eigenvalues -- 0.79379 0.81151 0.81778 0.83459 0.84833 + Alpha virt. eigenvalues -- 0.86891 0.87332 0.91380 0.93356 0.94122 + Alpha virt. eigenvalues -- 1.03647 1.06555 1.10464 1.13763 1.21177 + Alpha virt. eigenvalues -- 1.31457 1.34807 1.36145 1.41683 1.44393 + Alpha virt. eigenvalues -- 1.44398 1.44412 1.49469 1.52110 1.55128 + Alpha virt. eigenvalues -- 1.62053 1.66622 1.69064 1.70058 1.73322 + Alpha virt. eigenvalues -- 1.76383 1.77697 1.79477 1.80120 1.82916 + Alpha virt. eigenvalues -- 1.83747 1.85901 1.86966 1.88711 1.91327 + Alpha virt. eigenvalues -- 1.95724 1.99092 2.01565 2.03722 2.04819 + Alpha virt. eigenvalues -- 2.06628 2.10896 2.12000 2.13973 2.15150 + Alpha virt. eigenvalues -- 2.20629 2.21440 2.27040 2.31095 2.32317 + Alpha virt. eigenvalues -- 2.37565 2.41383 2.46816 2.49305 2.52745 + Alpha virt. eigenvalues -- 2.56760 2.58757 2.65795 2.73548 2.79471 + Alpha virt. eigenvalues -- 2.81047 2.83435 2.87333 2.91648 2.95367 + Alpha virt. eigenvalues -- 2.99761 3.03282 3.06635 3.16390 3.43513 + Beta occ. eigenvalues -- -89.01195 -10.34243 -10.31693 -10.31230 -10.31223 + Beta occ. eigenvalues -- -10.31145 -10.31122 -10.30967 -8.06303 -6.01558 + Beta occ. eigenvalues -- -6.01170 -6.00669 -0.93209 -0.87780 -0.81502 + Beta occ. eigenvalues -- -0.79085 -0.70205 -0.66669 -0.64479 -0.58242 + Beta occ. eigenvalues -- -0.56705 -0.53715 -0.50238 -0.48858 -0.48252 + Beta occ. eigenvalues -- -0.45293 -0.45132 -0.42734 -0.37833 -0.30979 + Beta virt. eigenvalues -- -0.07288 -0.04364 -0.02431 0.01662 0.06628 + Beta virt. eigenvalues -- 0.13610 0.14877 0.16292 0.18290 0.19718 + Beta virt. eigenvalues -- 0.20044 0.20447 0.22444 0.23129 0.30078 + Beta virt. eigenvalues -- 0.33954 0.34837 0.38210 0.40454 0.42589 + Beta virt. eigenvalues -- 0.44560 0.45444 0.46708 0.48253 0.50747 + Beta virt. eigenvalues -- 0.51407 0.53219 0.57116 0.57634 0.58627 + Beta virt. eigenvalues -- 0.61328 0.61932 0.62394 0.65101 0.66996 + Beta virt. eigenvalues -- 0.67260 0.67670 0.70624 0.71854 0.71966 + Beta virt. eigenvalues -- 0.72873 0.73005 0.74206 0.74517 0.75456 + Beta virt. eigenvalues -- 0.77090 0.77744 0.78933 0.79925 0.80786 + Beta virt. eigenvalues -- 0.81105 0.82829 0.83495 0.84752 0.86862 + Beta virt. eigenvalues -- 0.88282 0.88782 0.92848 0.94646 0.95507 + Beta virt. eigenvalues -- 1.05215 1.07822 1.12703 1.15220 1.22694 + Beta virt. eigenvalues -- 1.32545 1.32808 1.35599 1.38208 1.43432 + Beta virt. eigenvalues -- 1.51877 1.54894 1.57002 1.64010 1.68293 + Beta virt. eigenvalues -- 1.70757 1.72073 1.75052 1.79148 1.79213 + Beta virt. eigenvalues -- 1.82036 1.82586 1.85198 1.86676 1.89332 + Beta virt. eigenvalues -- 1.89799 1.91335 1.93228 1.97853 2.00926 + Beta virt. eigenvalues -- 2.02625 2.05134 2.06908 2.08849 2.13769 + Beta virt. eigenvalues -- 2.14237 2.16347 2.18449 2.18710 2.19623 + Beta virt. eigenvalues -- 2.22721 2.24022 2.26217 2.30270 2.34048 + Beta virt. eigenvalues -- 2.35896 2.40498 2.43246 2.48949 2.51605 + Beta virt. eigenvalues -- 2.56079 2.59882 2.61774 2.68489 2.76053 + Beta virt. eigenvalues -- 2.80918 2.83088 2.84951 2.89327 2.93299 + Beta virt. eigenvalues -- 2.97020 3.02067 3.05885 3.07758 3.17791 + Beta virt. eigenvalues -- 3.44698 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 S 15.915859 0.273377 -0.094361 0.001770 -0.000119 -0.000083 + 2 C 0.273377 4.876790 0.318588 -0.046524 -0.003007 0.000163 + 3 C -0.094361 0.318588 5.558939 0.351070 -0.078999 -0.043338 + 4 C 0.001770 -0.046524 0.351070 5.125107 0.365259 -0.046045 + 5 C -0.000119 -0.003007 -0.078999 0.365259 5.218929 0.298934 + 6 C -0.000083 0.000163 -0.043338 -0.046045 0.298934 5.086510 + 7 C 0.000945 0.001877 -0.023320 -0.027675 -0.027085 0.460398 + 8 C -0.002456 -0.063454 0.268127 -0.037043 -0.040651 -0.028212 + 9 H 0.000026 -0.000009 0.000025 -0.000014 0.000000 0.000000 + 10 H -0.032416 0.350516 -0.025475 0.002529 0.002391 0.000010 + 11 H -0.027796 0.386554 -0.030060 0.001595 0.000369 0.000003 + 12 H 0.000112 0.003963 -0.041731 0.402241 -0.039924 0.000876 + 13 H -0.000002 0.000657 -0.001345 -0.039199 0.401358 -0.036827 + 14 H 0.000000 -0.000004 -0.000170 0.005613 -0.049562 0.415952 + 15 H -0.000003 -0.000165 0.008988 -0.000260 0.008501 -0.050091 + 16 H 0.013472 -0.002880 -0.059925 0.006490 -0.000250 0.007963 + 7 8 9 10 11 12 + 1 S 0.000945 -0.002456 0.000026 -0.032416 -0.027796 0.000112 + 2 C 0.001877 -0.063454 -0.000009 0.350516 0.386554 0.003963 + 3 C -0.023320 0.268127 0.000025 -0.025475 -0.030060 -0.041731 + 4 C -0.027675 -0.037043 -0.000014 0.002529 0.001595 0.402241 + 5 C -0.027085 -0.040651 0.000000 0.002391 0.000369 -0.039924 + 6 C 0.460398 -0.028212 0.000000 0.000010 0.000003 0.000876 + 7 C 4.775347 0.496751 -0.000002 0.000915 -0.000036 -0.000461 + 8 C 0.496751 5.030811 0.000007 0.005525 0.007634 0.002736 + 9 H -0.000002 0.000007 0.999878 0.000000 0.000000 0.000039 + 10 H 0.000915 0.005525 0.000000 0.610716 -0.009086 -0.000368 + 11 H -0.000036 0.007634 0.000000 -0.009086 0.582243 0.000596 + 12 H -0.000461 0.002736 0.000039 -0.000368 0.000596 0.584652 + 13 H 0.000833 0.000774 0.000000 0.000009 0.000009 0.004069 + 14 H -0.034944 0.008120 0.000000 0.000004 0.000000 -0.000015 + 15 H 0.424345 -0.049500 0.000000 -0.000052 0.000008 0.000001 + 16 H -0.032125 0.417138 0.000015 -0.000964 0.000112 0.000040 + 13 14 15 16 + 1 S -0.000002 0.000000 -0.000003 0.013472 + 2 C 0.000657 -0.000004 -0.000165 -0.002880 + 3 C -0.001345 -0.000170 0.008988 -0.059925 + 4 C -0.039199 0.005613 -0.000260 0.006490 + 5 C 0.401358 -0.049562 0.008501 -0.000250 + 6 C -0.036827 0.415952 -0.050091 0.007963 + 7 C 0.000833 -0.034944 0.424345 -0.032125 + 8 C 0.000774 0.008120 -0.049500 0.417138 + 9 H 0.000000 0.000000 0.000000 0.000015 + 10 H 0.000009 0.000004 -0.000052 -0.000964 + 11 H 0.000009 0.000000 0.000008 0.000112 + 12 H 0.004069 -0.000015 0.000001 0.000040 + 13 H 0.595929 0.000029 -0.000199 0.000008 + 14 H 0.000029 0.615066 -0.009966 -0.000203 + 15 H -0.000199 -0.009966 0.642275 -0.010426 + 16 H 0.000008 -0.000203 -0.010426 0.617742 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 S 1.132528 -0.009425 -0.043378 0.000259 -0.000279 0.000008 + 2 C -0.009425 -0.017202 -0.004316 -0.029726 0.000246 -0.000704 + 3 C -0.043378 -0.004316 1.232345 -0.040601 -0.088116 0.000807 + 4 C 0.000259 -0.029726 -0.040601 1.101785 -0.044908 -0.038896 + 5 C -0.000279 0.000246 -0.088116 -0.044908 1.176785 -0.064134 + 6 C 0.000008 -0.000704 0.000807 -0.038896 -0.064134 0.829198 + 7 C -0.000215 -0.000762 -0.019800 -0.010474 -0.021632 -0.004353 + 8 C 0.004152 -0.028692 -0.077712 -0.027067 0.003670 -0.038379 + 9 H 0.000011 -0.000009 0.000023 -0.000014 0.000000 0.000000 + 10 H -0.032749 -0.001602 -0.022075 0.001976 0.002555 -0.000197 + 11 H -0.006117 -0.000667 -0.004826 0.008613 0.000586 0.000047 + 12 H 0.000177 0.003342 -0.033547 0.028788 -0.028631 -0.001215 + 13 H -0.000001 0.000508 0.000359 -0.023902 0.023132 -0.027853 + 14 H -0.000001 0.000025 -0.001015 0.002420 -0.011608 0.014986 + 15 H 0.000007 0.000020 0.000905 -0.000773 0.001274 -0.004219 + 16 H 0.000535 0.003236 -0.011205 0.001793 -0.001167 -0.000240 + 7 8 9 10 11 12 + 1 S -0.000215 0.004152 0.000011 -0.032749 -0.006117 0.000177 + 2 C -0.000762 -0.028692 -0.000009 -0.001602 -0.000667 0.003342 + 3 C -0.019800 -0.077712 0.000023 -0.022075 -0.004826 -0.033547 + 4 C -0.010474 -0.027067 -0.000014 0.001976 0.008613 0.028788 + 5 C -0.021632 0.003670 0.000000 0.002555 0.000586 -0.028631 + 6 C -0.004353 -0.038379 0.000000 -0.000197 0.000047 -0.001215 + 7 C -0.017145 0.012043 -0.000002 0.001325 -0.000002 0.000372 + 8 C 0.012043 0.711040 0.000005 0.005598 0.002298 -0.001978 + 9 H -0.000002 0.000005 0.999869 0.000000 0.000000 0.000038 + 10 H 0.001325 0.005598 0.000000 0.136138 -0.004564 -0.000368 + 11 H -0.000002 0.002298 0.000000 -0.004564 0.028313 -0.000108 + 12 H 0.000372 -0.001978 0.000038 -0.000368 -0.000108 0.052226 + 13 H -0.001735 -0.000358 0.000000 -0.000102 -0.000033 0.001859 + 14 H -0.012557 -0.000124 0.000000 0.000007 -0.000001 0.000209 + 15 H 0.003671 -0.004965 0.000000 -0.000036 0.000003 0.000088 + 16 H -0.009406 0.012325 0.000012 -0.001830 -0.000087 0.000215 + 13 14 15 16 + 1 S -0.000001 -0.000001 0.000007 0.000535 + 2 C 0.000508 0.000025 0.000020 0.003236 + 3 C 0.000359 -0.001015 0.000905 -0.011205 + 4 C -0.023902 0.002420 -0.000773 0.001793 + 5 C 0.023132 -0.011608 0.001274 -0.001167 + 6 C -0.027853 0.014986 -0.004219 -0.000240 + 7 C -0.001735 -0.012557 0.003671 -0.009406 + 8 C -0.000358 -0.000124 -0.004965 0.012325 + 9 H 0.000000 0.000000 0.000000 0.000012 + 10 H -0.000102 0.000007 -0.000036 -0.001830 + 11 H -0.000033 -0.000001 0.000003 -0.000087 + 12 H 0.001859 0.000209 0.000088 0.000215 + 13 H 0.035396 0.002067 0.000030 0.000041 + 14 H 0.002067 -0.008446 0.000654 0.000001 + 15 H 0.000030 0.000654 0.009814 0.000260 + 16 H 0.000041 0.000001 0.000260 -0.006890 + Mulliken charges and spin densities: + 1 2 + 1 S -0.048327 1.045512 + 2 C -0.096441 -0.085729 + 3 C -0.107012 0.887848 + 4 C -0.064915 0.929272 + 5 C -0.056144 0.947774 + 6 C -0.066212 0.664855 + 7 C -0.015763 -0.080671 + 8 C -0.016309 0.571857 + 9 H 0.000036 0.999932 + 10 H 0.095746 0.084076 + 11 H 0.087854 0.023454 + 12 H 0.083174 0.021466 + 13 H 0.073896 0.009409 + 14 H 0.050080 -0.013382 + 15 H 0.036542 0.006733 + 16 H 0.043794 -0.012407 + Sum of Mulliken charges = 0.00000 6.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 S -0.048327 1.045512 + 2 C 0.087160 0.021802 + 3 C -0.106977 1.887780 + 4 C 0.018259 0.950738 + 5 C 0.017752 0.957183 + 6 C -0.016132 0.651473 + 7 C 0.020779 -0.073938 + 8 C 0.027485 0.559450 + Electronic spatial extent (au): = 1501.7567 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 1.5345 Y= -0.1259 Z= 0.2971 Tot= 1.5680 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -58.8651 YY= -56.0975 ZZ= -55.2319 + XY= -1.7939 XZ= -2.9831 YZ= -1.1027 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -2.1336 YY= 0.6340 ZZ= 1.4996 + XY= -1.7939 XZ= -2.9831 YZ= -1.1027 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 93.5157 YYY= 48.2189 ZZZ= 29.5013 XYY= 26.9356 + XXY= 31.1901 XXZ= 16.3195 XZZ= 26.4577 YZZ= 14.5301 + YYZ= 13.9710 XYZ= -1.0897 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -1272.0410 YYYY= -487.0810 ZZZZ= -402.3504 XXXY= -239.6331 + XXXZ= -132.2073 YYYX= -228.0385 YYYZ= -35.0725 ZZZX= -123.9865 + ZZZY= -46.5144 XXYY= -317.9293 XXZZ= -273.4820 YYZZ= -147.9130 + XXYZ= -23.8081 YYXZ= -40.3173 ZZXY= -70.3136 + N-N= 3.804618263434D+02 E-N=-2.333706401295D+03 KE= 6.650253788612D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 S(33) 0.19093 10.93014 3.90014 3.64590 + 2 C(13) 0.01159 2.17241 0.77517 0.72464 + 3 C(13) 0.21434 40.15892 14.32970 13.39558 + 4 C(13) 0.19105 35.79583 12.77284 11.94020 + 5 C(13) 0.23945 44.86541 16.00909 14.96549 + 6 C(13) 0.13446 25.19245 8.98929 8.40330 + 7 C(13) -0.00275 -0.51564 -0.18399 -0.17200 + 8 C(13) 0.09844 18.44430 6.58138 6.15236 + 9 H(1) 0.26657 198.58810 70.86117 66.24186 + 10 H(1) 0.03784 28.18691 10.05779 9.40214 + 11 H(1) 0.00971 7.23406 2.58129 2.41302 + 12 H(1) 0.01843 13.72692 4.89811 4.57881 + 13 H(1) 0.01275 9.49663 3.38863 3.16773 + 14 H(1) -0.00084 -0.62717 -0.22379 -0.20920 + 15 H(1) 0.00244 1.81515 0.64769 0.60547 + 16 H(1) -0.00113 -0.84550 -0.30170 -0.28203 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.459673 0.884863 -0.425190 + 2 Atom -0.001486 0.041273 -0.039787 + 3 Atom 0.421968 -0.024315 -0.397653 + 4 Atom -0.283163 -0.123076 0.406240 + 5 Atom -0.351786 0.461779 -0.109993 + 6 Atom -0.153814 0.471703 -0.317888 + 7 Atom 0.009994 -0.039570 0.029576 + 8 Atom -0.279272 0.542553 -0.263281 + 9 Atom 0.000478 0.002668 -0.003146 + 10 Atom -0.005197 0.027919 -0.022722 + 11 Atom -0.001386 0.000095 0.001291 + 12 Atom -0.028172 0.058368 -0.030196 + 13 Atom -0.036134 0.024678 0.011456 + 14 Atom 0.058783 -0.005633 -0.053149 + 15 Atom 0.003482 -0.019495 0.016013 + 16 Atom -0.027706 -0.018862 0.046568 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom -1.730323 -1.281711 2.292946 + 2 Atom 0.041473 -0.012385 0.038053 + 3 Atom -0.680352 0.312911 -0.156010 + 4 Atom 0.316697 -0.397675 -0.626253 + 5 Atom 0.323776 0.215298 0.680301 + 6 Atom -0.409853 -0.025135 -0.056690 + 7 Atom 0.055458 0.035623 -0.041225 + 8 Atom -0.167190 -0.043584 0.039199 + 9 Atom -0.004754 0.002530 -0.002669 + 10 Atom 0.002749 0.008701 0.005059 + 11 Atom 0.025536 -0.003039 -0.015337 + 12 Atom -0.053019 -0.029901 0.023592 + 13 Atom -0.030700 0.054898 -0.047815 + 14 Atom 0.032795 -0.010406 -0.004936 + 15 Atom 0.004230 -0.014119 0.000027 + 16 Atom -0.001239 0.032003 0.006307 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -2.1553 -88.366 -31.531 -29.476 -0.0259 -0.6113 0.7910 + 1 S(33) Bbb -1.5677 -64.274 -22.934 -21.439 0.8887 0.3482 0.2982 + Bcc 3.7230 152.640 54.466 50.915 -0.4577 0.7107 0.5343 + + Baa -0.0675 -9.058 -3.232 -3.022 0.4243 -0.4389 0.7921 + 2 C(13) Bbb -0.0056 -0.751 -0.268 -0.250 0.7913 -0.2456 -0.5599 + Bcc 0.0731 9.809 3.500 3.272 0.4403 0.8643 0.2431 + + Baa -0.5582 -74.909 -26.729 -24.987 0.5819 0.5727 -0.5774 + 3 C(13) Bbb -0.4419 -59.294 -21.157 -19.778 0.1872 0.5966 0.7804 + Bcc 1.0001 134.202 47.887 44.765 0.7914 -0.5622 0.2399 + + Baa -0.5598 -75.117 -26.804 -25.056 -0.4317 0.8276 0.3588 + 4 C(13) Bbb -0.4589 -61.579 -21.973 -20.541 0.8258 0.2026 0.5263 + Bcc 1.0187 136.696 48.777 45.597 -0.3628 -0.5235 0.7709 + + Baa -0.5620 -75.420 -26.912 -25.157 -0.0012 -0.5532 0.8331 + 5 C(13) Bbb -0.4617 -61.955 -22.107 -20.666 0.9623 -0.2273 -0.1495 + Bcc 1.0237 137.375 49.019 45.823 0.2720 0.8015 0.5326 + + Baa -0.3892 -52.222 -18.634 -17.420 0.7307 0.3850 0.5638 + 6 C(13) Bbb -0.2869 -38.502 -13.738 -12.843 -0.5208 -0.2197 0.8249 + Bcc 0.6761 90.724 32.373 30.262 -0.4415 0.8964 -0.0400 + + Baa -0.0984 -13.200 -4.710 -4.403 -0.5179 0.7616 0.3896 + 7 C(13) Bbb 0.0416 5.584 1.993 1.863 0.5838 0.6475 -0.4898 + Bcc 0.0568 7.615 2.717 2.540 0.6253 0.0262 0.7799 + + Baa -0.3310 -44.418 -15.849 -14.816 0.8681 0.1448 0.4748 + 8 C(13) Bbb -0.2469 -33.128 -11.821 -11.050 -0.4570 -0.1404 0.8783 + Bcc 0.5779 77.545 27.670 25.866 -0.1939 0.9794 0.0557 + + Baa -0.0045 -2.381 -0.850 -0.794 -0.3889 0.0842 0.9174 + 9 H(1) Bbb -0.0032 -1.723 -0.615 -0.575 0.7016 0.6724 0.2357 + Bcc 0.0077 4.104 1.464 1.369 -0.5971 0.7354 -0.3205 + + Baa -0.0266 -14.168 -5.055 -4.726 -0.3690 -0.0675 0.9270 + 10 H(1) Bbb -0.0023 -1.206 -0.430 -0.402 0.9230 -0.1439 0.3569 + Bcc 0.0288 15.374 5.486 5.128 0.1093 0.9873 0.1154 + + Baa -0.0289 -15.407 -5.498 -5.139 -0.6312 0.7152 0.3000 + 11 H(1) Bbb -0.0021 -1.112 -0.397 -0.371 0.5073 0.0881 0.8572 + Bcc 0.0310 16.519 5.894 5.510 0.5867 0.6933 -0.4185 + + Baa -0.0642 -34.279 -12.232 -11.434 0.8064 0.2451 0.5383 + 12 H(1) Bbb -0.0289 -15.411 -5.499 -5.141 -0.3943 -0.4554 0.7982 + Bcc 0.0931 49.691 17.731 16.575 -0.4408 0.8559 0.2706 + + Baa -0.0722 -38.510 -13.741 -12.846 0.8338 -0.0082 -0.5520 + 13 H(1) Bbb -0.0219 -11.665 -4.162 -3.891 0.3551 0.7735 0.5249 + Bcc 0.0940 50.175 17.904 16.737 0.4227 -0.6337 0.6479 + + Baa -0.0542 -28.920 -10.319 -9.647 0.0775 0.0488 0.9958 + 14 H(1) Bbb -0.0194 -10.342 -3.690 -3.450 -0.3885 0.9213 -0.0149 + Bcc 0.0736 39.262 14.010 13.096 0.9182 0.3857 -0.0904 + + Baa -0.0205 -10.920 -3.897 -3.643 -0.2227 0.9710 -0.0869 + 15 H(1) Bbb -0.0048 -2.584 -0.922 -0.862 0.8053 0.2335 0.5449 + Bcc 0.0253 13.505 4.819 4.505 -0.5494 -0.0514 0.8340 + + Baa -0.0401 -21.412 -7.640 -7.142 0.9225 0.1581 -0.3520 + 16 H(1) Bbb -0.0187 -9.984 -3.562 -3.330 -0.1728 0.9849 -0.0104 + Bcc 0.0588 31.395 11.203 10.472 0.3451 0.0705 0.9359 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Sun Aug 11 02:19:45 2024, MaxMem= 4294967296 cpu: 2.9 + (Enter /usr/local/g09/l9999.exe) + + + TRUTH, IN SCIENCE, CAN BE DEFINED AS THE WORKING HYPOTHESIS + BEST FITTED TO OPEN THE WAY TO THE NEXT BETTER ONE. + + -- KONRAD LORENZ + Error termination request processed by link 9999. + Error termination via Lnk1e in /usr/local/g09/l9999.exe at Sun Aug 11 02:19:45 2024. + Job cpu time: 1 days 15 hours 9 minutes 56.4 seconds. + File lengths (MBytes): RWF= 94 Int= 0 D2E= 0 Chk= 4 Scr= 1 +channel 17: open failed: connect failed: open failed +channel 14: open failed: connect failed: open failed +channel 7: open failed: connect failed: open failed +channel 7: open failed: connect failed: open failed +channel 7: open failed: connect failed: open failed +cat input.gjf +%chk=check.chk +%mem=32768mb +%NProcShared=16 + +#P opt=(calcfc) guess=INDO uwb97xd/def2svp IOp(2/9=2000) nosymm scf=(NDamp=30,NoDIIS,xqc,Fermi,Noincfock,NoVarAcc) int=grid=300590 + +rxn_1557_SC[C]1[CH][CH][CH][CH][CH]1 + +0 7 +S -3.14253253 0.19398865 -0.19065599 +C -1.83205167 -1.05954109 -0.13850994 +C -0.48704070 -0.40853004 -0.07594324 +C 0.07307724 0.00529552 1.21009842 +C 1.39406091 0.61158443 1.27145254 +C 2.16042313 0.81489440 0.05328128 +C 1.60818289 0.41206692 -1.22942420 +C 0.28904358 -0.19784716 -1.29744298 +H -2.65948100 0.86910792 -1.24360755 +H -1.92165913 -1.69198033 -1.02801183 +H -1.99618314 -1.70281591 0.73237729 +H -0.52118123 -0.06575720 2.11363703 +H 1.78008491 0.96840309 2.21824610 +H 3.12508962 1.30483696 0.09720293 +H 2.16961292 0.58960442 -2.13824458 +H -0.11393763 -0.48033978 -2.26252914 + + +cd .. +cd conformer2 +ls +debug_log.txt err.txt final_time initial_time input.gjf input.log output.out out.txt submit.sh +channel 16: open failed: connect failed: open failed +channel 17: open failed: connect failed: open failed +cat input.log + Entering Gaussian System, Link 0=g09 + Initial command: + /usr/local/g09/l1.exe "/gtmp/calvin.p/scratch/g09/491074.zeus-master/Gau-2890310.inp" -scrdir="/gtmp/calvin.p/scratch/g09/491074.zeus-master/" + Entering Link 1 = /usr/local/g09/l1.exe PID= 2890311. + + 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: EM64L-G09RevD.01 24-Apr-2013 + 10-Aug-2024 + ****************************************** + %chk=check.chk + %mem=32768mb + %NProcShared=16 + Will use up to 16 processors via shared memory. + ---------------------------------------------------------------------- + #P opt=(calcfc) guess=INDO uwb97xd/def2svp IOp(2/9=2000) nosymm scf=(N + Damp=30,NoDIIS,xqc) + ---------------------------------------------------------------------- + 1/10=4,14=-1,18=20,19=15,26=3,38=1/1,3; + 2/9=2000,12=2,15=1,17=6,18=5,40=1/2; + 3/5=43,7=101,11=2,16=1,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3; + 4/5=4,11=3/1; + 5/5=2,8=3,13=1,18=-1,22=1,38=5,93=30/2,8; + 8/6=4,10=90,11=11/1; + 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; + 10/6=1,13=1,31=1/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7/10=1,18=20,25=1,30=1/1,2,3,16; + 1/10=4,14=-1,18=20,19=15,26=3/3(2); + 2/9=2000,15=1/2; + 99//99; + 2/9=2000,15=1/2; + 3/5=43,7=101,11=2,16=1,25=1,30=1,71=1,74=-58,116=2/1,2,3; + 4/5=5,11=3,16=3,69=1/1; + 5/5=2,8=3,13=1,18=-1,22=1,38=5,93=30/2,8; + 7/30=1/1,2,3,16; + 1/14=-1,18=20,19=15,26=3/3(-5); + 2/9=2000,15=1/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1/1; + 99/9=1/99; + Leave Link 1 at Sat Aug 10 08:46:06 2024, MaxMem= 4294967296 cpu: 0.5 + (Enter /usr/local/g09/l101.exe) + ------------------------------------ + rxn_1557_SC[C]1[CH][CH][CH][CH][CH]1 + ------------------------------------ + Symbolic Z-matrix: + Charge = 0 Multiplicity = 7 + S -3.09771 0.22702 -0.32636 + C -1.82766 -1.05066 -0.11753 + C -2.1396 -1.91336 1.06268 + C -2.94728 -3.12173 0.90074 + C -3.19313 -3.99489 2.03853 + C -2.65688 -3.65647 3.34684 + C -1.87525 -2.44304 3.52124 + C -1.6261 -1.56595 2.38718 + H -2.55376 0.79953 -1.40907 + H -0.85548 -0.56065 0.00167 + H -1.77694 -1.6461 -1.03532 + H -3.45714 -3.31578 -0.03547 + H -3.86639 -4.83675 1.93453 + H -2.92599 -4.25257 4.20993 + H -1.5729 -2.13614 4.51483 + H -1.15487 -0.60473 2.55479 + + NAtoms= 16 NQM= 16 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= 32 12 12 12 12 12 12 12 1 1 + AtmWgt= 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 + NucSpn= 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 + AtZNuc= 16.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 + + Atom 11 12 13 14 15 16 + IAtWgt= 1 1 1 1 1 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 1 1 1 + AtZEff= 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 + NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Sat Aug 10 08:46:06 2024, MaxMem= 4294967296 cpu: 4.8 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.8136 calculate D2E/DX2 analytically ! + ! R2 R(1,9) 1.3401 calculate D2E/DX2 analytically ! + ! R3 R(2,3) 1.4948 calculate D2E/DX2 analytically ! + ! R4 R(2,10) 1.0952 calculate D2E/DX2 analytically ! + ! R5 R(2,11) 1.0952 calculate D2E/DX2 analytically ! + ! R6 R(3,4) 1.4624 calculate D2E/DX2 analytically ! + ! R7 R(3,8) 1.4624 calculate D2E/DX2 analytically ! + ! R8 R(4,5) 1.4551 calculate D2E/DX2 analytically ! + ! R9 R(4,12) 1.0836 calculate D2E/DX2 analytically ! + ! R10 R(5,6) 1.4539 calculate D2E/DX2 analytically ! + ! R11 R(5,13) 1.083 calculate D2E/DX2 analytically ! + ! R12 R(6,7) 1.4539 calculate D2E/DX2 analytically ! + ! R13 R(6,14) 1.0829 calculate D2E/DX2 analytically ! + ! R14 R(7,8) 1.4551 calculate D2E/DX2 analytically ! + ! R15 R(7,15) 1.083 calculate D2E/DX2 analytically ! + ! R16 R(8,16) 1.0836 calculate D2E/DX2 analytically ! + ! A1 A(2,1,9) 96.301 calculate D2E/DX2 analytically ! + ! A2 A(1,2,3) 110.5709 calculate D2E/DX2 analytically ! + ! A3 A(1,2,10) 108.5996 calculate D2E/DX2 analytically ! + ! A4 A(1,2,11) 108.6 calculate D2E/DX2 analytically ! + ! A5 A(3,2,10) 110.9491 calculate D2E/DX2 analytically ! + ! A6 A(3,2,11) 110.9486 calculate D2E/DX2 analytically ! + ! A7 A(10,2,11) 107.059 calculate D2E/DX2 analytically ! + ! A8 A(2,3,4) 120.3109 calculate D2E/DX2 analytically ! + ! A9 A(2,3,8) 120.3112 calculate D2E/DX2 analytically ! + ! A10 A(4,3,8) 119.3735 calculate D2E/DX2 analytically ! + ! A11 A(3,4,5) 120.1678 calculate D2E/DX2 analytically ! + ! A12 A(3,4,12) 120.2338 calculate D2E/DX2 analytically ! + ! A13 A(5,4,12) 119.2494 calculate D2E/DX2 analytically ! + ! A14 A(4,5,6) 120.1081 calculate D2E/DX2 analytically ! + ! A15 A(4,5,13) 119.7621 calculate D2E/DX2 analytically ! + ! A16 A(6,5,13) 119.78 calculate D2E/DX2 analytically ! + ! A17 A(5,6,7) 120.0337 calculate D2E/DX2 analytically ! + ! A18 A(5,6,14) 119.8297 calculate D2E/DX2 analytically ! + ! A19 A(7,6,14) 119.8296 calculate D2E/DX2 analytically ! + ! A20 A(6,7,8) 120.1081 calculate D2E/DX2 analytically ! + ! A21 A(6,7,15) 119.7799 calculate D2E/DX2 analytically ! + ! A22 A(8,7,15) 119.7622 calculate D2E/DX2 analytically ! + ! A23 A(3,8,7) 120.1677 calculate D2E/DX2 analytically ! + ! A24 A(3,8,16) 120.2342 calculate D2E/DX2 analytically ! + ! A25 A(7,8,16) 119.2494 calculate D2E/DX2 analytically ! + ! D1 D(9,1,2,3) -179.9974 calculate D2E/DX2 analytically ! + ! D2 D(9,1,2,10) 58.0492 calculate D2E/DX2 analytically ! + ! D3 D(9,1,2,11) -58.0442 calculate D2E/DX2 analytically ! + ! D4 D(1,2,3,4) 90.3734 calculate D2E/DX2 analytically ! + ! D5 D(1,2,3,8) -90.3892 calculate D2E/DX2 analytically ! + ! D6 D(10,2,3,4) -149.0648 calculate D2E/DX2 analytically ! + ! D7 D(10,2,3,8) 30.1726 calculate D2E/DX2 analytically ! + ! D8 D(11,2,3,4) -30.1886 calculate D2E/DX2 analytically ! + ! D9 D(11,2,3,8) 149.0488 calculate D2E/DX2 analytically ! + ! D10 D(2,3,4,5) 176.9201 calculate D2E/DX2 analytically ! + ! D11 D(2,3,4,12) -9.9126 calculate D2E/DX2 analytically ! + ! D12 D(8,3,4,5) -2.3244 calculate D2E/DX2 analytically ! + ! D13 D(8,3,4,12) 170.8429 calculate D2E/DX2 analytically ! + ! D14 D(2,3,8,7) -176.919 calculate D2E/DX2 analytically ! + ! D15 D(2,3,8,16) 9.9116 calculate D2E/DX2 analytically ! + ! D16 D(4,3,8,7) 2.3255 calculate D2E/DX2 analytically ! + ! D17 D(4,3,8,16) -170.8439 calculate D2E/DX2 analytically ! + ! D18 D(3,4,5,6) 1.1235 calculate D2E/DX2 analytically ! + ! D19 D(3,4,5,13) 174.3182 calculate D2E/DX2 analytically ! + ! D20 D(12,4,5,6) -172.1108 calculate D2E/DX2 analytically ! + ! D21 D(12,4,5,13) 1.0839 calculate D2E/DX2 analytically ! + ! D22 D(4,5,6,7) 0.0978 calculate D2E/DX2 analytically ! + ! D23 D(4,5,6,14) 173.7245 calculate D2E/DX2 analytically ! + ! D24 D(13,5,6,7) -173.0956 calculate D2E/DX2 analytically ! + ! D25 D(13,5,6,14) 0.5311 calculate D2E/DX2 analytically ! + ! D26 D(5,6,7,8) -0.0967 calculate D2E/DX2 analytically ! + ! D27 D(5,6,7,15) 173.0982 calculate D2E/DX2 analytically ! + ! D28 D(14,6,7,8) -173.7234 calculate D2E/DX2 analytically ! + ! D29 D(14,6,7,15) -0.5285 calculate D2E/DX2 analytically ! + ! D30 D(6,7,8,3) -1.1257 calculate D2E/DX2 analytically ! + ! D31 D(6,7,8,16) 172.1107 calculate D2E/DX2 analytically ! + ! D32 D(15,7,8,3) -174.3219 calculate D2E/DX2 analytically ! + ! D33 D(15,7,8,16) -1.0854 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 + Number of steps in this run= 84 maximum allowed number of steps= 100. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sat Aug 10 08:46:06 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 -3.097707 0.227023 -0.326361 + 2 6 0 -1.827656 -1.050664 -0.117526 + 3 6 0 -2.139602 -1.913365 1.062678 + 4 6 0 -2.947277 -3.121725 0.900738 + 5 6 0 -3.193127 -3.994893 2.038535 + 6 6 0 -2.656878 -3.656473 3.346845 + 7 6 0 -1.875251 -2.443044 3.521240 + 8 6 0 -1.626100 -1.565953 2.387185 + 9 1 0 -2.553758 0.799527 -1.409069 + 10 1 0 -0.855480 -0.560646 0.001672 + 11 1 0 -1.776939 -1.646101 -1.035315 + 12 1 0 -3.457144 -3.315784 -0.035467 + 13 1 0 -3.866390 -4.836747 1.934528 + 14 1 0 -2.925991 -4.252567 4.209932 + 15 1 0 -1.572900 -2.136139 4.514826 + 16 1 0 -1.154867 -0.604729 2.554792 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 S 0.000000 + 2 C 1.813594 0.000000 + 3 C 2.725556 1.494807 0.000000 + 4 C 3.569666 2.565094 1.462429 0.000000 + 5 C 4.840084 3.896357 2.528828 1.455145 0.000000 + 6 C 5.363610 4.413584 2.919489 2.520659 1.453879 + 7 C 4.840216 3.896359 2.528827 2.911508 2.518621 + 8 C 3.569835 2.565097 1.462428 2.524967 2.911509 + 9 H 1.340112 2.370340 3.693351 4.567963 5.939801 + 10 H 2.399085 1.095195 2.145822 3.426815 4.626820 + 11 H 2.399091 1.095196 2.145817 2.701011 4.119584 + 12 H 3.572855 2.791547 2.215540 1.083560 2.198266 + 13 H 5.598594 4.764639 3.505436 2.203359 1.082967 + 14 H 6.377631 5.494126 3.999435 3.497145 2.202890 + 15 H 5.598810 4.764646 3.505439 3.990228 3.494585 + 16 H 3.573162 2.791557 2.215544 3.504839 3.989266 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.453880 0.000000 + 8 C 2.520661 1.455145 0.000000 + 9 H 6.518074 5.939915 4.568105 0.000000 + 10 H 4.900956 4.119553 2.700957 2.593146 0.000000 + 11 H 4.900940 4.626768 3.426759 2.593113 1.761431 + 12 H 3.492352 3.989263 3.504835 4.431555 3.789567 + 13 H 2.202408 3.494582 3.990225 6.683579 5.575532 + 14 H 1.082899 2.202891 3.497145 7.565408 5.968815 + 15 H 2.202409 1.082968 2.203362 6.683768 4.833780 + 16 H 3.492353 2.198267 1.083561 4.431820 2.570992 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 2.571114 0.000000 + 13 H 4.833839 2.522239 0.000000 + 14 H 5.968803 4.379851 2.530431 0.000000 + 15 H 5.575467 5.064297 4.383072 2.530432 0.000000 + 16 H 3.789498 4.399970 5.064293 4.379851 2.522242 + 16 + 16 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C7H8S(7) + Framework group C1[X(C7H8S)] + Deg. of freedom 42 + Full point group C1 NOp 1 + Rotational constants (GHZ): 3.9816211 0.9669950 0.8561000 + Leave Link 202 at Sat Aug 10 08:46:06 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2SVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 156 basis functions, 268 primitive gaussians, 164 cartesian basis functions + 36 alpha electrons 30 beta electrons + nuclear repulsion energy 385.6752275082 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 16 NActive= 16 NUniq= 16 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 off. + R6Disp: Grimme-D2 Dispersion energy= -0.0074942444 Hartrees. + Nuclear repulsion after empirical dispersion term = 385.6677332637 Hartrees. + Leave Link 301 at Sat Aug 10 08:46:06 2024, MaxMem= 4294967296 cpu: 0.7 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2775 NPrTT= 10291 LenC2= 2731 LenP2D= 8006. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 156 RedAO= T EigKep= 4.62D-04 NBF= 156 + NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 163 163 163 163 163 MxSgAt= 16 MxSgA2= 16. + Leave Link 302 at Sat Aug 10 08:46:06 2024, MaxMem= 4294967296 cpu: 2.1 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sat Aug 10 08:46:06 2024, MaxMem= 4294967296 cpu: 0.4 + (Enter /usr/local/g09/l401.exe) + Projected New-EHT guess. + Enter ItEHT: IZDO=4 IZDPar=0 Conv= 1.00D-06 N= 40 + It= 1 EEH= -60.8236394838 EQH= 0.000000000000E+00 EH= -60.8236394838 + JPrj=0 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 3.0000 =12.0000 S= 3.0000 + Leave Link 401 at Sat Aug 10 08:46:06 2024, MaxMem= 4294967296 cpu: 1.5 + (Enter /usr/local/g09/l502.exe) + UHF open shell SCF: + Two-electron integral symmetry not used. + Keep R1 and R2 ints in memory in canonical form, NReq=302285489. + IVT= 85985 IEndB= 85985 NGot= 4294967296 MDV= 3994927788 + LenX= 3994927788 LenY= 3994900728 + 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= 12246 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= -665.951315699970 + Gap= -0.187 Goal= None Shift= 0.000 + Gap= 0.088 Goal= None Shift= 0.000 + RMSDP=3.47D-02 MaxDP=2.74D+00 OVMax= 9.51D-01 + + Cycle 2 Pass 0 IDiag 1: + E= -666.378570305519 Delta-E= -0.427254605549 Rises=F Damp=F + Gap= -0.313 Goal= None Shift= 0.000 + Gap= 0.375 Goal= None Shift= 0.000 + RMSDP=7.72D-02 MaxDP=3.43D+00 DE=-4.27D-01 OVMax= 9.93D-01 + + Cycle 3 Pass 0 IDiag 1: + E= -632.379969857807 Delta-E= 33.998600447712 Rises=F Damp=F + Gap= 1.363 Goal= None Shift= 0.000 + Gap= -0.066 Goal= None Shift= 0.000 + RMSDP=1.52D-01 MaxDP=9.38D+00 DE= 3.40D+01 OVMax= 9.98D-01 + + Cycle 4 Pass 0 IDiag 1: + E= -489.238198712169 Delta-E= 143.141771145638 Rises=F Damp=F + Gap= -1.552 Goal= None Shift= 0.000 + Gap= -0.003 Goal= None Shift= 0.000 + RMSDP=1.64D-01 MaxDP=9.57D+00 DE= 1.43D+02 OVMax= 9.65D-01 + + Problem detected with inexpensive integrals. + Switching to full accuracy and repeating last cycle. + Cycle 5 Pass 1 IDiag 1: + E= -489.230721473400 Delta-E= 0.007477238769 Rises=F Damp=F + Gap= -1.552 Goal= None Shift= 0.000 + Gap= -0.003 Goal= None Shift= 0.000 + RMSDP=1.64D-01 MaxDP=9.57D+00 DE= 7.48D-03 OVMax= 9.65D-01 + + Cycle 6 Pass 1 IDiag 1: + E= -301.862897180012 Delta-E= 187.367824293388 Rises=F Damp=F + Gap= 2.883 Goal= None Shift= 0.000 + Gap= -2.719 Goal= None Shift= 0.000 + RMSDP=1.79D-01 MaxDP=9.23D+00 DE= 1.87D+02 OVMax= 9.95D-01 + + Cycle 7 Pass 1 IDiag 1: + E= -292.817631630017 Delta-E= 9.045265549995 Rises=F Damp=F + Gap= -2.078 Goal= None Shift= 0.000 + Gap= -0.195 Goal= None Shift= 0.000 + RMSDP=1.88D-01 MaxDP=9.37D+00 DE= 9.05D+00 OVMax= 9.97D-01 + + Cycle 8 Pass 1 IDiag 1: + E= -215.300577486969 Delta-E= 77.517054143048 Rises=F Damp=F + Gap= -0.700 Goal= None Shift= 0.000 + Gap= -0.883 Goal= None Shift= 0.000 + RMSDP=1.88D-01 MaxDP=1.03D+01 DE= 7.75D+01 OVMax= 9.93D-01 + + Cycle 9 Pass 1 IDiag 1: + E= -297.102500799614 Delta-E= -81.801923312645 Rises=F Damp=F + Gap= -0.891 Goal= None Shift= 0.000 + Gap= -0.552 Goal= None Shift= 0.000 + 3-Point extrapolation. + RMSDP=1.90D-01 MaxDP=1.03D+01 DE=-8.18D+01 OVMax= 9.95D-01 + + Cycle 10 Pass 1 IDiag 1: + Spurious integrated density or basis function: + NE= 66 NElCor= 0 El error=8.92D+00 rel=1.35D-01 Tolerance=1.00D-03 + Shell 19 absolute error=1.35D-04 Tolerance=1.20D-02 + Shell 13 signed error=1.98D-05 Tolerance=1.00D-01 + Inaccurate quadrature in CalDSu. + Error termination via Lnk1e in /usr/local/g09/l502.exe at Sat Aug 10 08:46:11 2024. + Job cpu time: 0 days 0 hours 1 minutes 31.2 seconds. + File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 4 Scr= 1 diff --git a/arc/testing/trsh/gaussian/maxsteps.out b/arc/testing/trsh/gaussian/maxsteps.out new file mode 100644 index 0000000000..e488c9a91f --- /dev/null +++ b/arc/testing/trsh/gaussian/maxsteps.out @@ -0,0 +1,11655 @@ + Entering Gaussian System, Link 0=g09 + Initial command: + /usr/local/g09/l1.exe "/gtmp/calvin.p/scratch/g09/477574.zeus-master/Gau-997836.inp" -scrdir="/gtmp/calvin.p/scratch/g09/477574.zeus-master/" + Entering Link 1 = /usr/local/g09/l1.exe PID= 997837. + + 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: EM64L-G09RevD.01 24-Apr-2013 + 5-Aug-2024 + ****************************************** + %chk=check.chk + %mem=32768mb + %NProcShared=16 + Will use up to 16 processors via shared memory. + ---------------------------------------------------------------------- + #P opt=(calcfc,maxstep=5,tight) guess=read wb97xd/def2tzvp integral=(g + rid=ultrafine, Acc2E=14) IOp(2/9=2000) scf=(direct,tight) + ---------------------------------------------------------------------- + 1/7=10,8=5,10=4,14=-1,18=20,19=15,26=4,38=1/1,3; + 2/9=2000,12=2,17=6,18=5,40=1/2; + 3/5=44,7=101,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,116=-2,140=1/1,2,3; + 4/5=1/1; + 5/5=2,32=2,38=6,87=14/2; + 8/6=4,10=90,11=11,87=14/1; + 11/6=1,8=1,9=11,15=111,16=1,87=14/1,2,10; + 10/6=1,13=1,87=14/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7/10=1,18=20,25=1,87=14/1,2,3,16; + 1/7=10,8=5,10=4,14=-1,18=20,19=15,26=4/3(2); + 2/9=2000/2; + 99//99; + 2/9=2000/2; + 3/5=44,7=101,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; + 4/5=5,16=3,69=1/1; + 5/5=2,32=2,38=5,87=14/2; + 7/87=14/1,2,3,16; + 1/7=10,8=5,14=-1,18=20,19=15,26=4/3(-5); + 2/9=2000/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1/1; + 99/9=1/99; + Leave Link 1 at Mon Aug 5 14:29:40 2024, MaxMem= 4294967296 cpu: 1.1 + (Enter /usr/local/g09/l101.exe) + ---------------------------- + rxn_3137_p1_[N-]=c1o[nHp]no1 + ---------------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + N 2.22627 -0.51614 0.85602 + C 1.17557 -0.65118 0.40733 + O 0.04218 -1.05829 -0.07612 + N -0.92553 -0.11053 -0.4916 + N -0.88137 1.19395 -0.47545 + O 0.10426 1.7276 -0.0554 + H -1.74138 -0.58541 -0.83922 + + 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= 14 12 16 14 14 16 1 + AtmWgt= 14.0030740 12.0000000 15.9949146 14.0030740 14.0030740 15.9949146 1.0078250 + NucSpn= 2 0 0 2 2 0 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 2.0440000 0.0000000 0.0000000 2.0440000 2.0440000 0.0000000 0.0000000 + NMagM= 0.4037610 0.0000000 0.0000000 0.4037610 0.4037610 0.0000000 2.7928460 + AtZNuc= 7.0000000 6.0000000 8.0000000 7.0000000 7.0000000 8.0000000 1.0000000 + Leave Link 101 at Mon Aug 5 14:29:41 2024, MaxMem= 4294967296 cpu: 6.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.1504 calculate D2E/DX2 analytically ! + ! R2 R(2,3) 1.2977 calculate D2E/DX2 analytically ! + ! R3 R(3,4) 1.4168 calculate D2E/DX2 analytically ! + ! R4 R(4,5) 1.3053 calculate D2E/DX2 analytically ! + ! R5 R(4,7) 1.006 calculate D2E/DX2 analytically ! + ! R6 R(5,6) 1.197 calculate D2E/DX2 analytically ! + ! A1 A(2,3,4) 119.7308 calculate D2E/DX2 analytically ! + ! A2 A(3,4,5) 129.9247 calculate D2E/DX2 analytically ! + ! A3 A(3,4,7) 109.8455 calculate D2E/DX2 analytically ! + ! A4 A(5,4,7) 120.2298 calculate D2E/DX2 analytically ! + ! A5 A(4,5,6) 118.5387 calculate D2E/DX2 analytically ! + ! A6 L(1,2,3,6,-1) 191.5424 calculate D2E/DX2 analytically ! + ! A7 L(1,2,3,6,-2) 180.0 calculate D2E/DX2 analytically ! + ! D1 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! + ! D2 D(2,3,4,7) -180.0 calculate D2E/DX2 analytically ! + ! D3 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! + ! D4 D(7,4,5,6) 180.0 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=5.00D-02 FncErr=1.00D-07 GrdErr=1.00D-06 + Number of steps in this run= 27 maximum allowed number of steps= 100. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:29:41 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226267 -0.516144 0.856015 + 2 6 0 1.175573 -0.651182 0.407334 + 3 8 0 0.042176 -1.058293 -0.076118 + 4 7 0 -0.925528 -0.110525 -0.491595 + 5 7 0 -0.881371 1.193948 -0.475447 + 6 8 0 0.104261 1.727603 -0.055399 + 7 1 0 -1.741377 -0.585406 -0.839217 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150438 0.000000 + 3 O 2.435785 1.297711 0.000000 + 4 N 3.451723 2.348406 1.416805 0.000000 + 5 N 3.788749 2.900832 2.466778 1.305320 0.000000 + 6 O 3.219936 2.649613 2.786665 2.151615 1.196954 + 7 H 4.315183 3.172824 1.996748 1.005964 2.009487 + 6 7 + 6 O 0.000000 + 7 H 3.061170 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -0.999548 -2.045291 0.000000 + 2 6 0 -0.932456 -0.896811 0.000000 + 3 8 0 -1.117525 0.387636 0.000000 + 4 7 0 0.000000 1.258539 0.000000 + 5 7 0 1.276102 0.983906 0.000000 + 6 8 0 1.613916 -0.164389 0.000000 + 7 1 0 -0.312267 2.214809 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6662905 3.2662265 2.2904004 + Leave Link 202 at Mon Aug 5 14:29:41 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.6957709246 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD 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=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + 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. + R6Disp: Grimme-D2 Dispersion energy= -0.0014828032 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.6942881214 Hartrees. + Leave Link 301 at Mon Aug 5 14:29:41 2024, MaxMem= 4294967296 cpu: 1.1 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6476. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.32D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + 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= 220 220 220 220 220 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:29:41 2024, MaxMem= 4294967296 cpu: 3.6 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:29:41 2024, MaxMem= 4294967296 cpu: 0.7 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.937888 0.044000 0.034118 -0.342442 Ang= 40.60 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A") (A') (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") + Leave Link 401 at Mon Aug 5 14:29:42 2024, MaxMem= 4294967296 cpu: 3.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + An orbital has undefined symmetry, so N**3 symmetry is turned off. + + Cycle 1 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density matrix has no symmetry -- integrals replicated. + E= -352.236747921028 + DIIS: error= 3.54D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -352.236747921028 IErMin= 1 ErrMin= 3.54D-02 + ErrMax= 3.54D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-01 BMatP= 7.31D-01 + IDIUse=3 WtCom= 6.46D-01 WtEn= 3.54D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.302 Goal= None Shift= 0.000 + GapD= 1.302 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=4.35D-03 MaxDP=8.15D-02 OVMax= 2.56D-01 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density matrix has no symmetry -- integrals replicated. + E= -353.107774659826 Delta-E= -0.871026738799 Rises=F Damp=F + DIIS: error= 2.07D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.107774659826 IErMin= 2 ErrMin= 2.07D-02 + ErrMax= 2.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-01 BMatP= 7.31D-01 + IDIUse=3 WtCom= 7.93D-01 WtEn= 2.07D-01 + Coeff-Com: 0.994D-01 0.901D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.788D-01 0.921D+00 + Gap= 0.444 Goal= None Shift= 0.000 + RMSDP=1.69D-03 MaxDP=6.63D-02 DE=-8.71D-01 OVMax= 1.19D-01 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density matrix has no symmetry -- integrals replicated. + E= -353.138816426650 Delta-E= -0.031041766824 Rises=F Damp=F + DIIS: error= 2.26D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.138816426650 IErMin= 2 ErrMin= 2.07D-02 + ErrMax= 2.26D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-01 BMatP= 1.08D-01 + IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 + Coeff-En: 0.000D+00 0.387D+00 0.613D+00 + Coeff: 0.000D+00 0.387D+00 0.613D+00 + Gap= 0.429 Goal= None Shift= 0.000 + RMSDP=1.18D-03 MaxDP=5.17D-02 DE=-3.10D-02 OVMax= 8.84D-02 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density matrix has no symmetry -- integrals replicated. + E= -353.203985107025 Delta-E= -0.065168680375 Rises=F Damp=F + DIIS: error= 1.27D-02 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.203985107025 IErMin= 4 ErrMin= 1.27D-02 + ErrMax= 1.27D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-02 BMatP= 1.08D-01 + IDIUse=3 WtCom= 8.73D-01 WtEn= 1.27D-01 + Coeff-Com: -0.328D-01 0.484D-01 0.349D+00 0.635D+00 + Coeff-En: 0.000D+00 0.000D+00 0.178D+00 0.822D+00 + Coeff: -0.287D-01 0.423D-01 0.327D+00 0.659D+00 + Gap= 0.361 Goal= None Shift= 0.000 + RMSDP=5.07D-04 MaxDP=1.54D-02 DE=-6.52D-02 OVMax= 3.82D-02 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density matrix has no symmetry -- integrals replicated. + E= -353.223537092880 Delta-E= -0.019551985854 Rises=F Damp=F + DIIS: error= 5.57D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.223537092880 IErMin= 5 ErrMin= 5.57D-03 + ErrMax= 5.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-03 BMatP= 2.76D-02 + IDIUse=3 WtCom= 9.44D-01 WtEn= 5.57D-02 + Coeff-Com: -0.743D-03-0.921D-01 0.732D-01 0.402D+00 0.618D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.701D-03-0.869D-01 0.691D-01 0.379D+00 0.639D+00 + Gap= 0.358 Goal= None Shift= 0.000 + RMSDP=1.80D-04 MaxDP=5.78D-03 DE=-1.96D-02 OVMax= 1.47D-02 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density matrix has no symmetry -- integrals replicated. + E= -353.225666301793 Delta-E= -0.002129208913 Rises=F Damp=F + DIIS: error= 1.25D-03 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225666301793 IErMin= 6 ErrMin= 1.25D-03 + ErrMax= 1.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-04 BMatP= 2.39D-03 + IDIUse=3 WtCom= 9.87D-01 WtEn= 1.25D-02 + Coeff-Com: 0.264D-02-0.367D-01-0.162D-01 0.574D-01 0.277D+00 0.716D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.261D-02-0.362D-01-0.160D-01 0.567D-01 0.274D+00 0.719D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=6.55D-05 MaxDP=1.52D-03 DE=-2.13D-03 OVMax= 5.90D-03 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density matrix has no symmetry -- integrals replicated. + E= -353.225874812536 Delta-E= -0.000208510743 Rises=F Damp=F + DIIS: error= 3.15D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.225874812536 IErMin= 7 ErrMin= 3.15D-04 + ErrMax= 3.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-05 BMatP= 1.82D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.15D-03 + Coeff-Com: 0.150D-02-0.561D-02-0.158D-01-0.240D-01 0.390D-01 0.297D+00 + Coeff-Com: 0.708D+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: 0.149D-02-0.559D-02-0.158D-01-0.239D-01 0.389D-01 0.296D+00 + Coeff: 0.709D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.98D-05 MaxDP=5.92D-04 DE=-2.09D-04 OVMax= 3.36D-03 + + Cycle 8 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density matrix has no symmetry -- integrals replicated. + E= -353.225906696918 Delta-E= -0.000031884382 Rises=F Damp=F + DIIS: error= 1.47D-04 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.225906696918 IErMin= 8 ErrMin= 1.47D-04 + ErrMax= 1.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-06 BMatP= 2.07D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.47D-03 + Coeff-Com: -0.267D-04 0.627D-02-0.307D-02-0.254D-01-0.535D-01-0.397D-01 + Coeff-Com: 0.366D+00 0.750D+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: -0.267D-04 0.626D-02-0.307D-02-0.254D-01-0.535D-01-0.396D-01 + Coeff: 0.365D+00 0.750D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.01D-05 MaxDP=4.25D-04 DE=-3.19D-05 OVMax= 2.63D-03 + + Cycle 9 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density matrix has no symmetry -- integrals replicated. + E= -353.225918297083 Delta-E= -0.000011600166 Rises=F Damp=F + DIIS: error= 7.46D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -353.225918297083 IErMin= 9 ErrMin= 7.46D-05 + ErrMax= 7.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-06 BMatP= 6.09D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.261D-03 0.374D-02 0.210D-02-0.550D-02-0.329D-01-0.842D-01 + Coeff-Com: 0.266D-01 0.358D+00 0.732D+00 + Coeff: -0.261D-03 0.374D-02 0.210D-02-0.550D-02-0.329D-01-0.842D-01 + Coeff: 0.266D-01 0.358D+00 0.732D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.05D-05 MaxDP=2.31D-04 DE=-1.16D-05 OVMax= 1.51D-03 + + Cycle 10 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density matrix has no symmetry -- integrals replicated. + E= -353.225921249285 Delta-E= -0.000002952202 Rises=F Damp=F + DIIS: error= 3.89D-05 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -353.225921249285 IErMin=10 ErrMin= 3.89D-05 + ErrMax= 3.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-07 BMatP= 1.23D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.116D-03 0.620D-04 0.177D-02 0.415D-02-0.178D-02-0.304D-01 + Coeff-Com: -0.784D-01-0.225D-01 0.316D+00 0.811D+00 + Coeff: -0.116D-03 0.620D-04 0.177D-02 0.415D-02-0.178D-02-0.304D-01 + Coeff: -0.784D-01-0.225D-01 0.316D+00 0.811D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=6.03D-06 MaxDP=1.41D-04 DE=-2.95D-06 OVMax= 9.22D-04 + + Cycle 11 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density matrix has no symmetry -- integrals replicated. + E= -353.225922121167 Delta-E= -0.000000871882 Rises=F Damp=F + DIIS: error= 1.68D-05 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -353.225922121167 IErMin=11 ErrMin= 1.68D-05 + ErrMax= 1.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-08 BMatP= 2.62D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.274D-04-0.987D-03 0.135D-03 0.311D-02 0.849D-02 0.117D-01 + Coeff-Com: -0.369D-01-0.109D+00-0.103D+00 0.289D+00 0.937D+00 + Coeff: 0.274D-04-0.987D-03 0.135D-03 0.311D-02 0.849D-02 0.117D-01 + Coeff: -0.369D-01-0.109D+00-0.103D+00 0.289D+00 0.937D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=3.66D-06 MaxDP=9.43D-05 DE=-8.72D-07 OVMax= 5.78D-04 + + Cycle 12 Pass 1 IDiag 1: + E= -353.225862217947 Delta-E= 0.000059903221 Rises=F Damp=F + DIIS: error= 3.63D-06 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=11 EnMin= -353.225922121167 IErMin=12 ErrMin= 3.63D-06 + ErrMax= 3.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-09 BMatP= 5.14D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.565D-05-0.906D-04-0.613D-04 0.582D-04 0.768D-03 0.221D-02 + Coeff-Com: 0.261D-02-0.577D-02-0.331D-01-0.251D-01 0.181D+00 0.878D+00 + Coeff: 0.565D-05-0.906D-04-0.613D-04 0.582D-04 0.768D-03 0.221D-02 + Coeff: 0.261D-02-0.577D-02-0.331D-01-0.251D-01 0.181D+00 0.878D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.37D-06 MaxDP=3.66D-05 DE= 5.99D-05 OVMax= 1.99D-04 + + Cycle 13 Pass 1 IDiag 1: + E= -353.225920701583 Delta-E= -0.000058483637 Rises=F Damp=F + DIIS: error= 1.33D-06 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=11 EnMin= -353.225922121167 IErMin=13 ErrMin= 1.33D-06 + ErrMax= 1.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-10 BMatP= 2.08D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.184D-05-0.207D-04-0.212D-04-0.436D-05 0.123D-03 0.375D-03 + Coeff-Com: 0.174D-02 0.518D-03-0.851D-02-0.150D-01 0.488D-01 0.337D+00 + Coeff-Com: 0.635D+00 + Coeff: 0.184D-05-0.207D-04-0.212D-04-0.436D-05 0.123D-03 0.375D-03 + Coeff: 0.174D-02 0.518D-03-0.851D-02-0.150D-01 0.488D-01 0.337D+00 + Coeff: 0.635D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.03D-07 MaxDP=1.92D-06 DE=-5.85D-05 OVMax= 1.13D-05 + + Cycle 14 Pass 1 IDiag 1: + E= -353.225922860737 Delta-E= -0.000002159154 Rises=F Damp=F + DIIS: error= 5.42D-07 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -353.225922860737 IErMin=14 ErrMin= 5.42D-07 + ErrMax= 5.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-11 BMatP= 2.86D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.194D-06-0.358D-06-0.190D-05 0.309D-05 0.160D-04 0.376D-04 + Coeff-Com: -0.893D-04 0.103D-03 0.528D-03 0.224D-03-0.228D-02-0.778D-02 + Coeff-Com: -0.539D+00 0.155D+01 + Coeff: 0.194D-06-0.358D-06-0.190D-05 0.309D-05 0.160D-04 0.376D-04 + Coeff: -0.893D-04 0.103D-03 0.528D-03 0.224D-03-0.228D-02-0.778D-02 + Coeff: -0.539D+00 0.155D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=8.28D-08 MaxDP=1.79D-06 DE=-2.16D-06 OVMax= 7.89D-06 + + Cycle 15 Pass 1 IDiag 1: + E= -353.225922124934 Delta-E= 0.000000735803 Rises=F Damp=F + DIIS: error= 9.00D-08 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=14 EnMin= -353.225922860737 IErMin=15 ErrMin= 9.00D-08 + ErrMax= 9.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-12 BMatP= 4.39D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.262D-06 0.278D-05 0.172D-05-0.212D-05-0.172D-04-0.493D-04 + Coeff-Com: -0.353D-04 0.241D-03 0.773D-03 0.280D-03-0.371D-02-0.180D-01 + Coeff-Com: -0.566D-01 0.623D-01 0.101D+01 + Coeff: -0.262D-06 0.278D-05 0.172D-05-0.212D-05-0.172D-04-0.493D-04 + Coeff: -0.353D-04 0.241D-03 0.773D-03 0.280D-03-0.371D-02-0.180D-01 + Coeff: -0.566D-01 0.623D-01 0.101D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.98D-08 MaxDP=4.31D-07 DE= 7.36D-07 OVMax= 1.78D-06 + + Cycle 16 Pass 1 IDiag 1: + E= -353.225922336444 Delta-E= -0.000000211510 Rises=F Damp=F + DIIS: error= 3.84D-08 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=14 EnMin= -353.225922860737 IErMin=16 ErrMin= 3.84D-08 + ErrMax= 3.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-13 BMatP= 1.10D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.267D-07 0.479D-06 0.553D-06 0.432D-06-0.316D-05-0.152D-04 + Coeff-Com: -0.218D-04 0.240D-04 0.298D-03 0.136D-03-0.113D-02-0.810D-02 + Coeff-Com: 0.290D-01-0.429D-01-0.126D+00 0.115D+01 + Coeff: -0.267D-07 0.479D-06 0.553D-06 0.432D-06-0.316D-05-0.152D-04 + Coeff: -0.218D-04 0.240D-04 0.298D-03 0.136D-03-0.113D-02-0.810D-02 + Coeff: 0.290D-01-0.429D-01-0.126D+00 0.115D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=6.74D-09 MaxDP=1.45D-07 DE=-2.12D-07 OVMax= 6.28D-07 + + SCF Done: E(RwB97XD) = -353.225922336 A.U. after 16 cycles + NFock= 16 Conv=0.67D-08 -V/T= 2.0037 + KE= 3.519175042159D+02 PE=-1.260205403598D+03 EE= 3.393676889241D+02 + Leave Link 502 at Mon Aug 5 14:30:03 2024, MaxMem= 4294967296 cpu: 338.3 + (Enter /usr/local/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 192 + NBasis= 192 NAE= 22 NBE= 22 NFC= 0 NFV= 0 + NROrb= 192 NOA= 22 NOB= 22 NVA= 170 NVB= 170 + + **** Warning!!: The largest alpha MO coefficient is 0.12180518D+02 + + Leave Link 801 at Mon Aug 5 14:30:03 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l1101.exe) + Using compressed storage, NAtomX= 7. + Will process 8 centers per pass. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6476. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Mon Aug 5 14:30:04 2024, MaxMem= 4294967296 cpu: 16.3 + (Enter /usr/local/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Mon Aug 5 14:30:04 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/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= 4294967136. + G2DrvN: will do 8 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list 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 Aug 5 14:30:24 2024, MaxMem= 4294967296 cpu: 318.6 + (Enter /usr/local/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=1111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Using symmetry in CPHF. + 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= 4294967030 using IRadAn= 1. + Generate precomputed XC quadrature information. + Keep R1 ints in memory in canonical form, NReq=348853725. + 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Solving linear equations simultaneously, MaxMat= 0. + There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 18 vectors produced by pass 0 Test12= 1.56D-14 4.17D-09 XBig12= 8.81D-02 1.13D-01. + AX will form 18 AO Fock derivatives at one time. + 18 vectors produced by pass 1 Test12= 1.56D-14 4.17D-09 XBig12= 3.30D-02 6.91D-02. + 18 vectors produced by pass 2 Test12= 1.56D-14 4.17D-09 XBig12= 2.14D-03 1.30D-02. + 18 vectors produced by pass 3 Test12= 1.56D-14 4.17D-09 XBig12= 4.79D-05 1.65D-03. + 18 vectors produced by pass 4 Test12= 1.56D-14 4.17D-09 XBig12= 9.55D-07 1.70D-04. + 18 vectors produced by pass 5 Test12= 1.56D-14 4.17D-09 XBig12= 1.11D-08 2.32D-05. + 18 vectors produced by pass 6 Test12= 1.56D-14 4.17D-09 XBig12= 7.81D-11 1.69D-06. + 16 vectors produced by pass 7 Test12= 1.56D-14 4.17D-09 XBig12= 4.87D-13 1.17D-07. + 3 vectors produced by pass 8 Test12= 1.56D-14 4.17D-09 XBig12= 2.67D-15 1.01D-08. + InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 + Solved reduced A of dimension 145 with 18 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 Aug 5 14:30:51 2024, MaxMem= 4294967296 cpu: 430.6 + (Enter /usr/local/g09/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') + (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') + The electronic state is 1-A'. + Alpha occ. eigenvalues -- -19.41840 -19.31496 -14.62270 -14.60942 -14.44596 + Alpha occ. eigenvalues -- -10.39487 -1.34412 -1.28595 -1.09827 -1.02043 + Alpha occ. eigenvalues -- -0.87956 -0.74493 -0.68508 -0.65030 -0.61164 + Alpha occ. eigenvalues -- -0.57781 -0.55591 -0.47224 -0.45214 -0.45097 + Alpha occ. eigenvalues -- -0.38439 -0.36017 + Alpha virt. eigenvalues -- -0.00295 0.03616 0.07804 0.10156 0.13543 + Alpha virt. eigenvalues -- 0.19329 0.25026 0.26703 0.28317 0.28517 + Alpha virt. eigenvalues -- 0.32608 0.37413 0.38163 0.38990 0.41104 + Alpha virt. eigenvalues -- 0.43728 0.45327 0.45613 0.48013 0.50818 + Alpha virt. eigenvalues -- 0.52048 0.52621 0.56015 0.57728 0.60036 + Alpha virt. eigenvalues -- 0.63873 0.64489 0.67160 0.70185 0.72775 + Alpha virt. eigenvalues -- 0.73038 0.79032 0.84180 0.86875 0.87525 + Alpha virt. eigenvalues -- 0.97338 0.99620 0.99714 1.06092 1.06823 + Alpha virt. eigenvalues -- 1.21014 1.25086 1.30887 1.30933 1.32032 + Alpha virt. eigenvalues -- 1.32253 1.42695 1.44781 1.45054 1.46864 + Alpha virt. eigenvalues -- 1.50159 1.57948 1.59003 1.63542 1.64971 + Alpha virt. eigenvalues -- 1.70396 1.73557 1.76005 1.84892 1.85269 + Alpha virt. eigenvalues -- 1.87491 1.93324 1.96996 1.98408 2.00130 + Alpha virt. eigenvalues -- 2.11446 2.11932 2.15372 2.16420 2.20376 + Alpha virt. eigenvalues -- 2.20537 2.29004 2.29969 2.35242 2.49172 + Alpha virt. eigenvalues -- 2.51629 2.55008 2.55679 2.61396 2.69198 + Alpha virt. eigenvalues -- 2.71001 2.72099 2.75243 2.76272 2.81077 + Alpha virt. eigenvalues -- 2.91955 2.94342 2.98181 2.98922 2.99821 + Alpha virt. eigenvalues -- 3.09011 3.11497 3.16079 3.20205 3.24403 + Alpha virt. eigenvalues -- 3.34139 3.45383 3.49373 3.50315 3.66521 + Alpha virt. eigenvalues -- 3.68459 3.73856 3.74148 3.81340 3.93045 + Alpha virt. eigenvalues -- 3.98789 4.05413 4.05924 4.12373 4.14803 + Alpha virt. eigenvalues -- 4.32871 4.36259 4.40454 4.47543 4.50901 + Alpha virt. eigenvalues -- 4.52196 4.55218 4.56083 4.65777 4.65963 + Alpha virt. eigenvalues -- 4.69422 4.70470 4.76148 4.77929 4.84287 + Alpha virt. eigenvalues -- 4.88485 4.94288 5.04522 5.16901 5.18677 + Alpha virt. eigenvalues -- 5.20390 5.22841 5.28719 5.31052 5.31614 + Alpha virt. eigenvalues -- 5.37676 5.41411 5.46353 5.47733 5.55984 + Alpha virt. eigenvalues -- 5.62441 5.74797 5.77485 5.85530 5.91140 + Alpha virt. eigenvalues -- 6.02543 6.34125 6.34760 6.40764 6.42121 + Alpha virt. eigenvalues -- 6.46820 6.57460 6.58564 6.68052 6.83860 + Alpha virt. eigenvalues -- 6.85698 6.87309 6.96002 7.01549 7.17701 + Alpha virt. eigenvalues -- 7.22837 7.30314 7.46079 7.67807 23.29875 + Alpha virt. eigenvalues -- 31.86918 31.95663 32.21131 43.87469 44.34859 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 N 6.248212 0.846706 -0.028545 0.002347 0.000725 -0.013888 + 2 C 0.846706 4.776258 0.319669 -0.042093 -0.005915 0.025792 + 3 O -0.028545 0.319669 7.820771 0.062566 0.000513 0.008426 + 4 N 0.002347 -0.042093 0.062566 6.604525 0.148797 -0.128465 + 5 N 0.000725 -0.005915 0.000513 0.148797 6.396318 0.324718 + 6 O -0.013888 0.025792 0.008426 -0.128465 0.324718 8.081610 + 7 H -0.000148 0.001933 -0.026160 0.364209 -0.018707 0.005957 + 7 + 1 N -0.000148 + 2 C 0.001933 + 3 O -0.026160 + 4 N 0.364209 + 5 N -0.018707 + 6 O 0.005957 + 7 H 0.375434 + Mulliken charges: + 1 + 1 N -0.055410 + 2 C 0.077652 + 3 O -0.157239 + 4 N -0.011885 + 5 N 0.153550 + 6 O -0.304150 + 7 H 0.297482 + Sum of Mulliken charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 N -0.055410 + 2 C 0.077652 + 3 O -0.157239 + 4 N 0.285598 + 5 N 0.153550 + 6 O -0.304150 + APT charges: + 1 + 1 N 0.548404 + 2 C -0.475302 + 3 O -0.258761 + 4 N -0.304457 + 5 N 0.040382 + 6 O -0.279057 + 7 H 0.728791 + Sum of APT charges = 0.00000 + APT charges with hydrogens summed into heavy atoms: + 1 + 1 N 0.548404 + 2 C -0.475302 + 3 O -0.258761 + 4 N 0.424334 + 5 N 0.040382 + 6 O -0.279057 + Electronic spatial extent (au): = 478.9523 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -1.1651 Y= 5.3389 Z= 0.0000 Tot= 5.4645 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -36.5858 YY= -33.7581 ZZ= -31.9105 + XY= -3.7648 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -2.5010 YY= 0.3267 ZZ= 2.1743 + XY= -3.7648 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -2.7816 YYY= 41.1264 ZZZ= 0.0000 XYY= 3.6204 + XXY= 4.1957 XXZ= 0.0000 XZZ= 1.6434 YZZ= 2.3951 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -275.9242 YYYY= -306.4966 ZZZZ= -27.2024 XXXY= -60.6278 + XXXZ= 0.0000 YYYX= -87.9442 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -104.6336 XXZZ= -47.4787 YYZZ= -56.3721 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -19.0166 + N-N= 2.156942881214D+02 E-N=-1.260205401943D+03 KE= 3.519175042159D+02 + Symmetry A' KE= 3.362837980446D+02 + Symmetry A" KE= 1.563370617133D+01 + Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 + Approx polarizability: 52.722 -2.703 67.058 0.000 0.000 27.665 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Aug 5 14:30:52 2024, MaxMem= 4294967296 cpu: 3.9 + (Enter /usr/local/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6476. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Leave Link 701 at Mon Aug 5 14:30:53 2024, MaxMem= 4294967296 cpu: 15.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:30:53 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100147 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100547 IOpCl= 0 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 Mon Aug 5 14:31:41 2024, MaxMem= 4294967296 cpu: 767.8 + (Enter /usr/local/g09/l716.exe) + Dipole =-4.58373213D-01 2.10047291D+00 4.43200353D-17 + 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 7 0.000255609 -0.000022594 0.000109269 + 2 6 -0.000216310 0.000249370 -0.000092949 + 3 8 0.000063418 -0.000467104 0.000028072 + 4 7 -0.000086164 0.000395809 -0.000037643 + 5 7 -0.000148329 -0.000160890 -0.000063046 + 6 8 0.000153917 0.000013542 0.000065741 + 7 1 -0.000022142 -0.000008132 -0.000009445 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000467104 RMS 0.000177899 + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.103601D+01 + 2 0.136616D+00 0.419150D-01 + 3 0.432224D+00 0.583384D-01 0.208384D+00 + 4 -0.101361D+01 -0.124669D+00 -0.413880D+00 0.142080D+01 + 5 -0.129017D+00 -0.523289D-01 -0.551124D-01 0.212354D+00 0.145894D+00 + 6 -0.413871D+00 -0.532544D-01 -0.221147D+00 0.573652D+00 0.905961D-01 + 7 -0.327696D-01 -0.167343D-01 -0.212343D-01 -0.343616D+00 -0.102848D+00 + 8 -0.440785D-02 0.190275D-01 -0.188769D-02 -0.916352D-01 -0.120913D+00 + 9 -0.212600D-01 -0.715478D-02 0.793672D-02 -0.136896D+00 -0.437422D-01 + 10 0.123126D-01 0.177797D-02 0.428235D-02 -0.657714D-01 0.127294D-01 + 11 -0.420428D-02 -0.213764D-02 -0.178727D-02 -0.152874D-01 0.236028D-01 + 12 0.429483D-02 0.768946D-03 0.411563D-02 -0.239031D-01 0.536972D-02 + 13 -0.843977D-02 -0.463879D-02 -0.287702D-02 0.243515D-01 0.172968D-01 + 14 -0.215745D-02 -0.392418D-02 -0.917208D-03 0.121708D-01 0.726215D-02 + 15 -0.288219D-02 -0.197748D-02 -0.291156D-02 0.854955D-02 0.738474D-02 + 16 0.548323D-02 0.790520D-02 0.132753D-02 -0.195963D-01 -0.128312D-01 + 17 0.264188D-02 -0.342886D-02 0.114090D-02 0.355222D-02 0.209920D-02 + 18 0.133851D-02 0.338992D-02 0.290274D-02 -0.737286D-02 -0.549206D-02 + 19 0.101837D-02 -0.257643D-03 0.156773D-03 -0.255924D-02 0.231470D-02 + 20 0.528402D-03 0.877086D-03 0.225318D-03 0.351361D-02 -0.561571D-02 + 21 0.155135D-03 -0.110559D-03 0.719259D-03 -0.149483D-03 0.996140D-03 + 6 7 8 9 10 + 6 0.322196D+00 + 7 -0.136873D+00 0.505665D+00 + 8 -0.389512D-01 0.460005D-01 0.245795D+00 + 9 -0.811984D-01 0.214711D+00 0.191496D-01 0.946636D-01 + 10 -0.239615D-01 -0.113261D+00 0.132364D-01 -0.515207D-01 0.642879D+00 + 11 -0.660187D-02 0.296989D-01 -0.136271D+00 0.129896D-01 0.234185D+00 + 12 -0.199820D-01 -0.515550D-01 0.595523D-02 -0.147947D-01 0.279548D+00 + 13 0.853886D-02 -0.372617D-01 0.682564D-01 -0.225890D-01 -0.124842D+00 + 14 0.519439D-02 0.191204D-01 -0.388279D-01 0.828298D-02 0.551076D-02 + 15 0.792165D-02 -0.224865D-01 0.292788D-01 0.560005D-02 -0.457432D-01 + 16 -0.733870D-02 0.343386D-01 -0.229095D-01 0.205868D-01 -0.269470D-01 + 17 0.150857D-02 -0.868738D-02 0.231625D-01 -0.378906D-02 -0.997287D-01 + 18 -0.549812D-02 0.205572D-01 -0.986617D-02 -0.492373D-02 -0.186979D-01 + 19 -0.146982D-03 -0.130954D-01 -0.854082D-02 -0.303193D-02 -0.324370D+00 + 20 0.150844D-02 0.334494D-01 0.802729D-02 0.142638D-01 -0.167711D+00 + 21 -0.229251D-02 -0.311950D-02 -0.367866D-02 -0.728347D-02 -0.143907D+00 + 11 12 13 14 15 + 11 0.607201D+00 + 12 0.987752D-01 0.106762D+00 + 13 0.212811D-02 -0.457361D-01 0.665194D+00 + 14 -0.214079D+00 0.276405D-02 0.135792D+00 0.411402D+00 + 15 0.131864D-02 -0.373664D-01 0.260024D+00 0.572827D-01 0.166993D+00 + 16 -0.875833D-01 -0.187233D-01 -0.523556D+00 -0.173578D+00 -0.207931D+00 + 17 -0.123717D+00 -0.423201D-01 -0.186138D+00 -0.153257D+00 -0.792925D-01 + 18 -0.371303D-01 0.938580D-02 -0.207904D+00 -0.739258D-01 -0.124778D+00 + 19 -0.158937D+00 -0.143925D+00 0.455368D-02 0.314210D-02 0.104687D-01 + 20 -0.154600D+00 -0.713131D-01 -0.326963D-01 -0.857690D-02 -0.139949D-01 + 21 -0.675640D-01 -0.481203D-01 0.105434D-01 0.131888D-02 -0.154588D-01 + 16 17 18 19 20 + 16 0.526116D+00 + 17 0.284813D+00 0.261663D+00 + 18 0.215159D+00 0.121199D+00 0.112881D+00 + 19 0.416103D-02 0.354741D-02 -0.307908D-02 0.330292D+00 + 20 0.418444D-02 -0.652201D-02 0.182528D-02 0.158732D+00 0.166410D+00 + 21 -0.308041D-02 0.155308D-02 0.100301D-01 0.139558D+00 0.674852D-01 + 21 + 21 0.624057D-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 0.123896D+01 + 2 0.321334D-01 0.525748D+00 + 3 -0.120270D-01 0.417903D-01 0.255504D+00 + 4 -0.426231D-03 0.175541D-01 0.292280D-01 0.370993D+00 + 5 -0.124237D-02 -0.605586D-03 -0.697940D-02 0.870162D-03 0.483562D+00 + 6 0.738723D-02 -0.130035D-01 0.283690D-01 0.158272D+00 -0.431233D-02 + 7 -0.747366D-02 0.928442D-01 0.708447D-01 0.237762D-01 -0.114008D-02 + 8 0.370327D-02 0.122670D-01 0.527283D-03 -0.148416D-01 -0.243680D-02 + 9 -0.174485D-02 -0.352976D-02 0.265440D-01 -0.966173D-02 -0.129200D-02 + 10 -0.195842D-02 -0.873727D-02 -0.270713D-01 0.245034D-01 0.372880D-02 + 11 -0.210247D-02 0.298091D-01 -0.740435D-01 0.105178D+00 0.401926D-02 + 12 -0.153865D-01 -0.115881D-01 0.181915D-01 0.155727D-01 0.638757D-04 + 13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 17 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 6 7 8 9 10 + 6 0.794032D+00 + 7 -0.812506D-02 0.349585D+00 + 8 -0.985791D-02 0.697525D-01 0.161755D+00 + 9 0.397303D-02 -0.215602D-01 -0.854832D-01 0.110650D+00 + 10 0.588488D-02 -0.481923D-01 -0.762722D-01 -0.251668D-01 0.101439D+00 + 11 0.100372D+00 0.503229D-01 -0.386980D-01 0.218863D-02 0.365093D-01 + 12 -0.116660D-01 0.396883D-01 0.388262D-01 -0.213111D-01 -0.175151D-01 + 13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 17 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 11 12 13 14 15 + 11 0.437327D+00 + 12 0.336003D-01 0.111742D+00 + 13 0.000000D+00 0.000000D+00 0.100419D+00 + 14 0.000000D+00 0.000000D+00 0.434318D-02 -0.929534D-02 + 15 0.000000D+00 0.000000D+00 0.285324D-02 -0.436643D-02 -0.572558D-02 + 16 0.000000D+00 0.000000D+00 -0.122737D-02 -0.141735D-02 -0.610132D-03 + 17 0.000000D+00 0.000000D+00 0.394667D-03 -0.678323D-02 0.869511D-03 + 16 17 + 16 0.235830D-01 + 17 0.227042D-01 0.143730D-01 + Leave Link 716 at Mon Aug 5 14:31:41 2024, MaxMem= 4294967296 cpu: 0.4 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Red2BG is reusing G-inverse. + Internal Forces: Max 0.000403254 RMS 0.000153836 + Search for a local minimum. + Step number 1 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .15384D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Second derivative matrix not updated -- analytic derivatives used. + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.23896 + R2 0.03213 0.52575 + R3 -0.01203 0.04179 0.25550 + R4 -0.00043 0.01755 0.02923 0.37099 + R5 -0.00124 -0.00061 -0.00698 0.00087 0.48356 + R6 0.00739 -0.01300 0.02837 0.15827 -0.00431 + A1 -0.00747 0.09284 0.07084 0.02378 -0.00114 + A2 0.00370 0.01227 0.00053 -0.01484 -0.00244 + A3 -0.00174 -0.00353 0.02654 -0.00966 -0.00129 + A4 -0.00196 -0.00874 -0.02707 0.02450 0.00373 + A5 -0.00210 0.02981 -0.07404 0.10518 0.00402 + A6 -0.01539 -0.01159 0.01819 0.01557 0.00006 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.79403 + A1 -0.00813 0.34958 + A2 -0.00986 0.06975 0.16176 + A3 0.00397 -0.02156 -0.08548 0.11065 + A4 0.00588 -0.04819 -0.07627 -0.02517 0.10144 + A5 0.10037 0.05032 -0.03870 0.00219 0.03651 + A6 -0.01167 0.03969 0.03883 -0.02131 -0.01752 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.43733 + A6 0.03360 0.11174 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 + Eigenvalues --- -0.01395 -0.00607 0.04269 0.08141 0.10068 + Eigenvalues --- 0.11514 0.15133 0.23626 0.30470 0.37651 + Eigenvalues --- 0.46313 0.48714 0.59814 0.88665 1.24089 + Eigenvalue 1 is -1.39D-02 should be greater than 0.000000 Eigenvector: + D1 D2 D4 D3 A7 + 1 -0.83977 -0.41785 -0.30926 0.15006 0.04499 + R3 A5 A6 A2 A4 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalue 2 is -6.07D-03 should be greater than 0.000000 Eigenvector: + D2 D4 D3 D1 A7 + 1 -0.74393 0.51897 -0.40714 0.10677 0.00896 + A5 A4 A6 A3 A2 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + RFO step: Lambda=-1.39454725D-02 EMin=-1.39454696D-02 + I= 1 Eig= -1.39D-02 Dot1= -4.30D-12 + I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F + I= 2 Eig= -6.07D-03 Dot1= 1.97D-11 + I= 2 Stepn= -6.25D-02 RXN= 1.40D-01 EDone=F + Mixed 2 eigenvectors in step. Raw Step.Grad= -2.40D-11. + RFO eigenvector is Hessian eigenvector with negative curvature. + Taking step of 1.40D-01 in eigenvector direction(s). Step.Grad= -7.34D-06. + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.02651488 RMS(Int)= 0.00118585 + Iteration 2 RMS(Cart)= 0.00154453 RMS(Int)= 0.00065577 + Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00065576 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065576 + ITry= 1 IFail=0 DXMaxC= 6.17D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + ClnCor: largest displacement from symmetrization is 6.71D-02 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17401 0.00028 0.00000 0.00000 -0.00046 2.17355 + R2 2.45232 0.00012 0.00000 0.00000 -0.00076 2.45156 + R3 2.67737 0.00024 0.00000 0.00000 -0.00288 2.67449 + R4 2.46670 -0.00015 0.00000 0.00000 -0.00022 2.46647 + R5 1.90100 0.00003 0.00000 0.00000 -0.00090 1.90009 + R6 2.26191 0.00015 0.00000 0.00000 -0.00106 2.26085 + A1 2.08970 -0.00040 0.00000 0.00000 0.00213 2.09182 + A2 2.26761 -0.00010 0.00000 0.00000 0.00023 2.26785 + A3 1.91717 0.00005 0.00000 0.00000 0.00052 1.91768 + A4 2.09841 0.00005 0.00000 0.00000 -0.00075 2.09765 + A5 2.06889 -0.00014 0.00000 0.00000 -0.00016 2.06873 + A6 3.34304 0.00011 0.00000 0.00000 0.00006 3.34311 + A7 3.14159 0.00000 0.00000 0.00506 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 -0.11164 0.00000 0.00000 + D2 -3.14159 0.00000 0.00000 -0.00574 0.00000 -3.14159 + D3 0.00000 0.00000 0.00000 0.04420 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 -0.07109 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.000403 0.000015 NO + RMS Force 0.000154 0.000010 NO + Maximum Displacement 0.003592 0.000060 NO + RMS Displacement 0.001544 0.000040 NO + Predicted change in Energy=-4.399825D-06 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:31:41 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226489 -0.518045 0.856114 + 2 6 0 1.175834 -0.651349 0.407446 + 3 8 0 0.042257 -1.056573 -0.076087 + 4 7 0 -0.925014 -0.110561 -0.491375 + 5 7 0 -0.881980 1.193838 -0.475707 + 6 8 0 0.102813 1.728065 -0.056019 + 7 1 0 -1.740397 -0.585376 -0.838799 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150195 0.000000 + 3 O 2.435135 1.297308 0.000000 + 4 N 3.451629 2.348168 1.415279 0.000000 + 5 N 3.790366 2.901598 2.465412 1.305202 0.000000 + 6 O 3.222887 2.650997 2.785368 2.150932 1.196392 + 7 H 4.314331 3.172047 1.995397 1.005486 2.008560 + 6 7 + 6 O 0.000000 + 7 H 3.059767 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 1.64D+00 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -2.260639 0.275948 0.000000 + 2 6 0 -1.153360 0.587210 0.000000 + 3 8 0 0.000000 1.181153 0.000000 + 4 7 0 1.188292 0.412402 0.000000 + 5 7 0 1.348210 -0.882966 0.000000 + 6 8 0 0.375023 -1.578854 0.000000 + 7 1 0 1.988932 1.020660 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6792441 3.2634694 2.2901978 + Leave Link 202 at Mon Aug 5 14:31:41 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.7496978468 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD 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=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + 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. + R6Disp: Grimme-D2 Dispersion energy= -0.0014823347 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.7482155121 Hartrees. + Leave Link 301 at Mon Aug 5 14:31:41 2024, MaxMem= 4294967296 cpu: 0.9 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.31D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + 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= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:31:42 2024, MaxMem= 4294967296 cpu: 3.5 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:31:42 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.814768 0.000000 0.000000 0.579787 Ang= 70.87 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (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") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:31:42 2024, MaxMem= 4294967296 cpu: 2.8 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -353.225916555861 + DIIS: error= 1.09D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225916555861 IErMin= 1 ErrMin= 1.09D-04 + ErrMax= 1.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-06 BMatP= 4.77D-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= 0.938 Goal= None Shift= 0.000 + RMSDP=9.28D-06 MaxDP=1.87D-04 OVMax= 5.14D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -353.225921070522 Delta-E= -0.000004514661 Rises=F Damp=F + DIIS: error= 2.12D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225921070522 IErMin= 2 ErrMin= 2.12D-05 + ErrMax= 2.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-07 BMatP= 4.77D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.598D-01 0.106D+01 + Coeff: -0.598D-01 0.106D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.79D-06 MaxDP=8.11D-05 DE=-4.51D-06 OVMax= 1.69D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225921287852 Delta-E= -0.000000217330 Rises=F Damp=F + DIIS: error= 2.33D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.225921287852 IErMin= 2 ErrMin= 2.12D-05 + ErrMax= 2.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.80D-08 BMatP= 1.56D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.504D-01 0.432D+00 0.618D+00 + Coeff: -0.504D-01 0.432D+00 0.618D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.10D-06 MaxDP=3.47D-05 DE=-2.17D-07 OVMax= 9.37D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225921336229 Delta-E= -0.000000048377 Rises=F Damp=F + DIIS: error= 1.23D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225921336229 IErMin= 4 ErrMin= 1.23D-05 + ErrMax= 1.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-08 BMatP= 7.80D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.167D-01 0.521D-01 0.360D+00 0.604D+00 + Coeff: -0.167D-01 0.521D-01 0.360D+00 0.604D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=6.05D-07 MaxDP=1.40D-05 DE=-4.84D-08 OVMax= 4.49D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225921356644 Delta-E= -0.000000020415 Rises=F Damp=F + DIIS: error= 3.20D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225921356644 IErMin= 5 ErrMin= 3.20D-06 + ErrMax= 3.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-09 BMatP= 2.46D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.227D-02-0.589D-01 0.451D-01 0.256D+00 0.756D+00 + Coeff: 0.227D-02-0.589D-01 0.451D-01 0.256D+00 0.756D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.62D-07 MaxDP=1.01D-05 DE=-2.04D-08 OVMax= 1.64D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225921358757 Delta-E= -0.000000002114 Rises=F Damp=F + DIIS: error= 1.02D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225921358757 IErMin= 6 ErrMin= 1.02D-06 + ErrMax= 1.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-10 BMatP= 2.01D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.256D-02-0.334D-01-0.138D-01 0.647D-01 0.357D+00 0.623D+00 + Coeff: 0.256D-02-0.334D-01-0.138D-01 0.647D-01 0.357D+00 0.623D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=8.82D-08 MaxDP=3.92D-06 DE=-2.11D-09 OVMax= 5.11D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225921359025 Delta-E= -0.000000000268 Rises=F Damp=F + DIIS: error= 3.39D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.225921359025 IErMin= 7 ErrMin= 3.39D-07 + ErrMax= 3.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-11 BMatP= 2.75D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.402D-03 0.179D-03-0.122D-01-0.241D-01-0.345D-01 0.160D+00 + Coeff-Com: 0.910D+00 + Coeff: 0.402D-03 0.179D-03-0.122D-01-0.241D-01-0.345D-01 0.160D+00 + Coeff: 0.910D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.94D-08 MaxDP=1.86D-06 DE=-2.68D-10 OVMax= 4.75D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -353.225921359068 Delta-E= -0.000000000043 Rises=F Damp=F + DIIS: error= 1.70D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.225921359068 IErMin= 8 ErrMin= 1.70D-07 + ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-12 BMatP= 2.10D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.180D-03 0.428D-02-0.210D-02-0.155D-01-0.562D-01-0.344D-01 + Coeff-Com: 0.347D+00 0.757D+00 + Coeff: -0.180D-03 0.428D-02-0.210D-02-0.155D-01-0.562D-01-0.344D-01 + Coeff: 0.347D+00 0.757D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.05D-08 MaxDP=9.60D-07 DE=-4.29D-11 OVMax= 1.30D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -353.225921359079 Delta-E= -0.000000000011 Rises=F Damp=F + DIIS: error= 4.68D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -353.225921359079 IErMin= 9 ErrMin= 4.68D-08 + ErrMax= 4.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-13 BMatP= 4.19D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.947D-04 0.143D-02 0.648D-03-0.322D-02-0.149D-01-0.287D-01 + Coeff-Com: 0.439D-01 0.256D+00 0.745D+00 + Coeff: -0.947D-04 0.143D-02 0.648D-03-0.322D-02-0.149D-01-0.287D-01 + Coeff: 0.439D-01 0.256D+00 0.745D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=7.05D-09 MaxDP=1.75D-07 DE=-1.08D-11 OVMax= 5.49D-07 + + SCF Done: E(RwB97XD) = -353.225921359 A.U. after 9 cycles + NFock= 9 Conv=0.70D-08 -V/T= 2.0037 + KE= 3.519248557153D+02 PE=-1.260314882293D+03 EE= 3.394158897064D+02 + Leave Link 502 at Mon Aug 5 14:31:54 2024, MaxMem= 4294967296 cpu: 190.3 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:31:55 2024, MaxMem= 4294967296 cpu: 14.0 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:31:55 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 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 Mon Aug 5 14:32:04 2024, MaxMem= 4294967296 cpu: 142.5 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83263392D+00 1.12146529D+00-4.64652388D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000763355 0.000073340 0.000326029 + 2 6 -0.000515602 0.000508188 -0.000221377 + 3 8 0.000171280 -0.001161899 0.000075611 + 4 7 -0.000211855 0.000685984 -0.000091956 + 5 7 -0.000852395 -0.000235985 -0.000363737 + 6 8 0.000986595 0.000373103 0.000420794 + 7 1 -0.000341378 -0.000242731 -0.000145365 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001161899 RMS 0.000515349 + Leave Link 716 at Mon Aug 5 14:32:04 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001132642 RMS 0.000510176 + Search for a local minimum. + Step number 2 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .51018D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.23410 + R2 0.02934 0.52414 + R3 -0.02617 0.03379 0.23292 + R4 -0.00688 0.01389 0.01773 0.36528 + R5 -0.00316 -0.00173 -0.01579 -0.00294 0.48337 + R6 0.00296 -0.01560 0.00765 0.14932 -0.00469 + A1 -0.02023 0.08575 0.06832 0.02040 -0.01218 + A2 -0.01206 0.00344 -0.00977 -0.02183 -0.01484 + A3 0.00760 0.00171 0.03367 -0.00512 0.00588 + A4 0.00446 -0.00515 -0.02390 0.02694 0.00896 + A5 -0.01774 0.02104 -0.08680 0.09725 -0.00784 + A6 -0.01137 -0.00932 0.02292 0.01818 0.00286 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.79333 + A1 -0.03436 0.38055 + A2 -0.03925 0.09466 0.17880 + A3 0.02096 -0.03442 -0.09362 0.11437 + A4 0.01828 -0.06024 -0.08518 -0.02074 0.10592 + A5 0.07231 0.07027 -0.02669 -0.00313 0.02981 + A6 -0.00506 0.03725 0.03851 -0.02151 -0.01700 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.44474 + A6 0.03424 0.11103 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 + Eigenvalues --- -0.01395 -0.00607 0.04269 0.07636 0.10068 + Eigenvalues --- 0.11444 0.14109 0.23746 0.30742 0.40733 + Eigenvalues --- 0.48175 0.48660 0.60749 0.87135 1.23724 + Eigenvalue 1 is -1.39D-02 should be greater than 0.000000 Eigenvector: + D1 D2 D4 D3 A7 + 1 -0.83984 -0.41778 -0.30919 0.14999 0.04499 + A6 A5 A2 A4 R3 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalue 2 is -6.07D-03 should be greater than 0.000000 Eigenvector: + D2 D4 D3 D1 A7 + 1 -0.74407 0.51884 -0.40701 0.10691 0.00896 + R3 A1 R6 R5 R2 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Use linear search instead of GDIIS. + RFO step: Lambda=-1.39454723D-02 EMin=-1.39454693D-02 + I= 1 Eig= -1.39D-02 Dot1= 5.58D-11 + I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F + I= 2 Eig= -6.07D-03 Dot1= 3.53D-10 + I= 2 Stepn= -6.25D-02 RXN= 1.40D-01 EDone=F + Mixed 2 eigenvectors in step. Raw Step.Grad= -2.97D-10. + RFO eigenvector is Hessian eigenvector with negative curvature. + Taking step of 1.40D-01 in eigenvector direction(s). Step.Grad= -4.35D-05. + Quartic linear search produced a step of -0.39711. + Iteration 1 RMS(Cart)= 0.02645733 RMS(Int)= 0.00118510 + Iteration 2 RMS(Cart)= 0.00154210 RMS(Int)= 0.00065572 + Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00065572 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065572 + ITry= 1 IFail=0 DXMaxC= 6.16D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + ClnCor: largest displacement from symmetrization is 6.70D-02 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17355 0.00083 0.00018 0.00000 -0.00027 2.17328 + R2 2.45156 0.00043 0.00030 0.00000 -0.00046 2.45110 + R3 2.67449 0.00073 0.00114 0.00000 -0.00173 2.67276 + R4 2.46647 0.00015 0.00009 0.00000 -0.00013 2.46634 + R5 1.90009 0.00044 0.00036 0.00000 -0.00055 1.89955 + R6 2.26085 0.00113 0.00042 0.00000 -0.00064 2.26022 + A1 2.09182 -0.00104 -0.00084 0.00000 0.00128 2.09311 + A2 2.26785 -0.00046 -0.00009 0.00000 0.00014 2.26799 + A3 1.91768 0.00020 -0.00021 0.00000 0.00032 1.91800 + A4 2.09765 0.00026 0.00030 0.00000 -0.00045 2.09720 + A5 2.06873 -0.00034 0.00007 0.00000 -0.00010 2.06863 + A6 3.34311 0.00007 -0.00003 0.00000 0.00004 3.34315 + A7 3.14159 0.00000 0.00000 0.00506 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 -0.11166 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 -0.00572 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 0.04419 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 -0.07108 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.001133 0.000015 NO + RMS Force 0.000510 0.000010 NO + Maximum Displacement 0.002161 0.000060 NO + RMS Displacement 0.000929 0.000040 NO + Predicted change in Energy=-4.972649D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:32:04 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226623 -0.519188 0.856173 + 2 6 0 1.175991 -0.651448 0.407513 + 3 8 0 0.042306 -1.055537 -0.076068 + 4 7 0 -0.924706 -0.110582 -0.491243 + 5 7 0 -0.882347 1.193771 -0.475864 + 6 8 0 0.101941 1.728342 -0.056392 + 7 1 0 -1.739807 -0.585356 -0.838547 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150050 0.000000 + 3 O 2.434746 1.297066 0.000000 + 4 N 3.451574 2.348026 1.414362 0.000000 + 5 N 3.791338 2.902058 2.464590 1.305131 0.000000 + 6 O 3.224661 2.651828 2.784587 2.150522 1.196055 + 7 H 4.313818 3.171579 1.994585 1.005197 2.008001 + 6 7 + 6 O 0.000000 + 7 H 3.058922 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 4.67D-06 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -2.261077 0.277073 0.000000 + 2 6 0 -1.153658 0.587297 0.000000 + 3 8 0 0.000000 1.180133 0.000000 + 4 7 0 1.187844 0.412379 0.000000 + 5 7 0 1.348476 -0.882830 0.000000 + 6 8 0 0.375882 -1.578968 0.000000 + 7 1 0 1.988191 1.020544 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6870566 3.2618121 2.2900753 + Leave Link 202 at Mon Aug 5 14:32:04 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.7821508768 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD 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=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + 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. + R6Disp: Grimme-D2 Dispersion energy= -0.0014820510 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.7806688257 Hartrees. + Leave Link 301 at Mon Aug 5 14:32:04 2024, MaxMem= 4294967296 cpu: 0.9 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.31D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + 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= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:32:04 2024, MaxMem= 4294967296 cpu: 3.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:32:04 2024, MaxMem= 4294967296 cpu: 0.5 + (Enter /usr/local/g09/l401.exe) + Lowest energy guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.814764 0.000000 0.000000 0.579792 Ang= 70.87 deg. + Guess basis will be translated and rotated to current coordinates. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000006 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + CkInt1: FT= 6.03D-01 + Max alpha theta= 0.057 degrees. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (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") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:32:05 2024, MaxMem= 4294967296 cpu: 3.9 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + An orbital has undefined symmetry, so N**3 symmetry is turned off. + + Cycle 1 Pass 1 IDiag 1: + E= -353.225911569180 + DIIS: error= 1.10D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225911569180 IErMin= 1 ErrMin= 1.10D-04 + ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-06 BMatP= 4.77D-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= 16.685 Goal= None Shift= 0.000 + RMSDP=9.26D-06 MaxDP=1.87D-04 OVMax= 5.16D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -353.225916076627 Delta-E= -0.000004507447 Rises=F Damp=F + DIIS: error= 2.13D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225916076627 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-07 BMatP= 4.77D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.592D-01 0.106D+01 + Coeff: -0.592D-01 0.106D+01 + Gap= 0.358 Goal= None Shift= 0.000 + RMSDP=2.79D-06 MaxDP=8.18D-05 DE=-4.51D-06 OVMax= 1.68D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225916293871 Delta-E= -0.000000217245 Rises=F Damp=F + DIIS: error= 2.30D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.225916293871 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.75D-08 BMatP= 1.56D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.502D-01 0.430D+00 0.620D+00 + Coeff: -0.502D-01 0.430D+00 0.620D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.10D-06 MaxDP=3.45D-05 DE=-2.17D-07 OVMax= 9.36D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225916341933 Delta-E= -0.000000048062 Rises=F Damp=F + DIIS: error= 1.22D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225916341933 IErMin= 4 ErrMin= 1.22D-05 + ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-08 BMatP= 7.75D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.167D-01 0.531D-01 0.361D+00 0.603D+00 + Coeff: -0.167D-01 0.531D-01 0.361D+00 0.603D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=6.03D-07 MaxDP=1.42D-05 DE=-4.81D-08 OVMax= 4.49D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225916362239 Delta-E= -0.000000020306 Rises=F Damp=F + DIIS: error= 3.20D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225916362239 IErMin= 5 ErrMin= 3.20D-06 + ErrMax= 3.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-09 BMatP= 2.45D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.222D-02-0.585D-01 0.450D-01 0.256D+00 0.756D+00 + Coeff: 0.222D-02-0.585D-01 0.450D-01 0.256D+00 0.756D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.62D-07 MaxDP=1.00D-05 DE=-2.03D-08 OVMax= 1.65D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225916364348 Delta-E= -0.000000002109 Rises=F Damp=F + DIIS: error= 1.03D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225916364348 IErMin= 6 ErrMin= 1.03D-06 + ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-10 BMatP= 2.02D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.256D-02-0.334D-01-0.140D-01 0.649D-01 0.358D+00 0.622D+00 + Coeff: 0.256D-02-0.334D-01-0.140D-01 0.649D-01 0.358D+00 0.622D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=8.79D-08 MaxDP=3.92D-06 DE=-2.11D-09 OVMax= 5.14D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225916364627 Delta-E= -0.000000000279 Rises=F Damp=F + DIIS: error= 3.39D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.225916364627 IErMin= 7 ErrMin= 3.39D-07 + ErrMax= 3.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-11 BMatP= 2.79D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.410D-03 0.661D-04-0.121D-01-0.238D-01-0.336D-01 0.159D+00 + Coeff-Com: 0.910D+00 + Coeff: 0.410D-03 0.661D-04-0.121D-01-0.238D-01-0.336D-01 0.159D+00 + Coeff: 0.910D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.90D-08 MaxDP=1.84D-06 DE=-2.79D-10 OVMax= 4.72D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -353.225916364665 Delta-E= -0.000000000038 Rises=F Damp=F + DIIS: error= 1.69D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.225916364665 IErMin= 8 ErrMin= 1.69D-07 + ErrMax= 1.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-12 BMatP= 2.09D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.178D-03 0.424D-02-0.197D-02-0.153D-01-0.558D-01-0.353D-01 + Coeff-Com: 0.342D+00 0.762D+00 + Coeff: -0.178D-03 0.424D-02-0.197D-02-0.153D-01-0.558D-01-0.353D-01 + Coeff: 0.342D+00 0.762D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.04D-08 MaxDP=9.57D-07 DE=-3.84D-11 OVMax= 1.28D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -353.225916364669 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 3.86D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -353.225916364669 IErMin= 9 ErrMin= 3.86D-08 + ErrMax= 3.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-13 BMatP= 4.07D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.902D-04 0.132D-02 0.712D-03-0.286D-02-0.135D-01-0.279D-01 + Coeff-Com: 0.346D-01 0.238D+00 0.769D+00 + Coeff: -0.902D-04 0.132D-02 0.712D-03-0.286D-02-0.135D-01-0.279D-01 + Coeff: 0.346D-01 0.238D+00 0.769D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=7.16D-09 MaxDP=1.78D-07 DE=-4.09D-12 OVMax= 5.64D-07 + + SCF Done: E(RwB97XD) = -353.225916365 A.U. after 9 cycles + NFock= 9 Conv=0.72D-08 -V/T= 2.0037 + KE= 3.519293078968D+02 PE=-1.260380814066D+03 EE= 3.394449209788D+02 + Leave Link 502 at Mon Aug 5 14:32:17 2024, MaxMem= 4294967296 cpu: 190.1 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:32:18 2024, MaxMem= 4294967296 cpu: 13.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:32:18 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 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 Mon Aug 5 14:32:27 2024, MaxMem= 4294967296 cpu: 150.4 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83165782D+00 1.12146673D+00-1.34649838D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.001079122 0.000131764 0.000460835 + 2 6 -0.000691753 0.000617660 -0.000296874 + 3 8 0.000246473 -0.001608094 0.000108672 + 4 7 -0.000306138 0.000908834 -0.000132708 + 5 7 -0.001276258 -0.000286675 -0.000544748 + 6 8 0.001485265 0.000622113 0.000633357 + 7 1 -0.000536712 -0.000385602 -0.000228533 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001608094 RMS 0.000737730 + Leave Link 716 at Mon Aug 5 14:32:27 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001728852 RMS 0.000731180 + Search for a local minimum. + Step number 3 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .73118D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 2 3 1 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.23582 + R2 0.03036 0.52475 + R3 -0.02092 0.03679 0.24106 + R4 -0.00489 0.01505 0.02154 0.36694 + R5 -0.00246 -0.00129 -0.01240 -0.00177 0.48345 + R6 0.00450 -0.01463 0.01552 0.15203 -0.00457 + A1 -0.01598 0.08807 0.06812 0.02152 -0.00837 + A2 -0.00686 0.00633 -0.00722 -0.01964 -0.01062 + A3 0.00451 -0.00001 0.03175 -0.00654 0.00344 + A4 0.00235 -0.00632 -0.02453 0.02618 0.00718 + A5 -0.01258 0.02392 -0.08326 0.09971 -0.00381 + A6 -0.01283 -0.01015 0.02131 0.01730 0.00182 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.79342 + A1 -0.02523 0.36900 + A2 -0.02922 0.08523 0.17200 + A3 0.01517 -0.02950 -0.09028 0.11277 + A4 0.01405 -0.05573 -0.08172 -0.02249 0.10422 + A5 0.08184 0.06261 -0.03172 -0.00077 0.03249 + A6 -0.00752 0.03841 0.03891 -0.02159 -0.01731 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.44132 + A6 0.03427 0.11125 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 + Use linear search instead of GDIIS. + Skip linear search -- no minimum in search direction. + Steepest descent instead of Quadratic search. + Steepest descent step scaled to max of 0.05000. + Iteration 1 RMS(Cart)= 0.04531874 RMS(Int)= 0.00046437 + Iteration 2 RMS(Cart)= 0.00144685 RMS(Int)= 0.00000059 + Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000001 + ITry= 1 IFail=0 DXMaxC= 1.03D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T + ClnCor: largest displacement from symmetrization is 2.18D-08 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17328 0.00118 0.00000 0.03405 0.03405 2.20733 + R2 2.45110 0.00062 0.00000 0.01803 0.01803 2.46913 + R3 2.67276 0.00109 0.00000 0.03154 0.03154 2.70430 + R4 2.46634 0.00035 0.00000 0.01004 0.01004 2.47638 + R5 1.89955 0.00069 0.00000 0.02009 0.02009 1.91964 + R6 2.26022 0.00173 0.00000 0.05000 0.05000 2.31022 + A1 2.09311 -0.00136 0.00000 -0.03936 -0.03936 2.05375 + A2 2.26799 -0.00059 0.00000 -0.01716 -0.01716 2.25083 + A3 1.91800 0.00024 0.00000 0.00704 0.00704 1.92504 + A4 2.09720 0.00035 0.00000 0.01012 0.01012 2.10732 + A5 2.06863 -0.00038 0.00000 -0.01104 -0.01104 2.05759 + A6 3.34315 0.00003 0.00000 0.00088 0.00088 3.34403 + A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + 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 + Item Value Threshold Converged? + Maximum Force 0.001729 0.000015 NO + RMS Force 0.000731 0.000010 NO + Maximum Displacement 0.103299 0.000060 NO + RMS Displacement 0.046445 0.000040 NO + Predicted change in Energy=-2.300752D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:32:27 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.225053 -0.464525 0.855388 + 2 6 0 1.162343 -0.635270 0.401648 + 3 8 0 0.032983 -1.082248 -0.079996 + 4 7 0 -0.939232 -0.118681 -0.497434 + 5 7 0 -0.867590 1.189506 -0.469549 + 6 8 0 0.155514 1.697052 -0.033435 + 7 1 0 -1.769070 -0.585833 -0.851050 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.168069 0.000000 + 3 O 2.462052 1.306609 0.000000 + 4 N 3.458675 2.343465 1.431054 0.000000 + 5 N 3.749096 2.865208 2.474601 1.310444 0.000000 + 6 O 3.121764 2.577348 2.782389 2.170403 1.222514 + 7 H 4.345074 3.188241 2.021965 1.015828 2.027323 + 6 7 + 6 O 0.000000 + 7 H 3.095817 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 1.38D-02 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -2.246858 0.200824 0.000000 + 2 6 0 -1.136010 0.561937 0.000000 + 3 8 0 0.000000 1.207467 0.000000 + 4 7 0 1.203955 0.433898 0.000000 + 5 7 0 1.346423 -0.868778 0.000000 + 6 8 0 0.334498 -1.554743 0.000000 + 7 1 0 2.015426 1.044981 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.4001439 3.3683508 2.3147414 + Leave Link 202 at Mon Aug 5 14:32:27 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 214.8250531390 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD 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=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + 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. + R6Disp: Grimme-D2 Dispersion energy= -0.0014704525 Hartrees. + Nuclear repulsion after empirical dispersion term = 214.8235826865 Hartrees. + Leave Link 301 at Mon Aug 5 14:32:27 2024, MaxMem= 4294967296 cpu: 1.0 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2444 LenP2D= 6482. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.68D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + 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= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:32:27 2024, MaxMem= 4294967296 cpu: 3.7 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:32:27 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999988 0.000000 0.000000 -0.004970 Ang= -0.57 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (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") + The electronic state of the initial guess is 1-A'. + Generating alternative initial guess. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 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= -340.410099123616 + Leave Link 401 at Mon Aug 5 14:32:28 2024, MaxMem= 4294967296 cpu: 7.0 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -353.220606447070 + DIIS: error= 2.91D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.220606447070 IErMin= 1 ErrMin= 2.91D-03 + ErrMax= 2.91D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-03 BMatP= 3.47D-03 + IDIUse=3 WtCom= 9.71D-01 WtEn= 2.91D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.938 Goal= None Shift= 0.000 + GapD= 0.938 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.60D-04 MaxDP=6.33D-03 OVMax= 1.19D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -353.223616445263 Delta-E= -0.003009998193 Rises=F Damp=F + DIIS: error= 5.00D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.223616445263 IErMin= 2 ErrMin= 5.00D-04 + ErrMax= 5.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-04 BMatP= 3.47D-03 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.00D-03 + Coeff-Com: -0.285D-01 0.103D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.284D-01 0.103D+01 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=7.92D-05 MaxDP=2.26D-03 DE=-3.01D-03 OVMax= 3.75D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -353.223776891880 Delta-E= -0.000160446618 Rises=F Damp=F + DIIS: error= 2.69D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.223776891880 IErMin= 3 ErrMin= 2.69D-04 + ErrMax= 2.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-05 BMatP= 1.23D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.69D-03 + Coeff-Com: -0.397D-01 0.250D+00 0.790D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.396D-01 0.249D+00 0.790D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=2.15D-05 MaxDP=5.26D-04 DE=-1.60D-04 OVMax= 1.30D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -353.223795872755 Delta-E= -0.000018980875 Rises=F Damp=F + DIIS: error= 1.40D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.223795872755 IErMin= 4 ErrMin= 1.40D-04 + ErrMax= 1.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-06 BMatP= 2.21D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03 + Coeff-Com: -0.114D-01 0.261D-01 0.297D+00 0.688D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.114D-01 0.261D-01 0.297D+00 0.689D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.19D-05 MaxDP=4.01D-04 DE=-1.90D-05 OVMax= 9.05D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -353.223798242238 Delta-E= -0.000002369483 Rises=F Damp=F + DIIS: error= 9.75D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.223798242238 IErMin= 5 ErrMin= 9.75D-05 + ErrMax= 9.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-06 BMatP= 4.10D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.230D-02-0.487D-01-0.118D-01 0.473D+00 0.585D+00 + Coeff: 0.230D-02-0.487D-01-0.118D-01 0.473D+00 0.585D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=5.52D-06 MaxDP=1.31D-04 DE=-2.37D-06 OVMax= 3.10D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -353.223783297463 Delta-E= 0.000014944775 Rises=F Damp=F + DIIS: error= 3.25D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.223783297463 IErMin= 1 ErrMin= 3.25D-05 + ErrMax= 3.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-07 BMatP= 3.86D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=5.52D-06 MaxDP=1.31D-04 DE= 1.49D-05 OVMax= 1.44D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -353.223783629954 Delta-E= -0.000000332490 Rises=F Damp=F + DIIS: error= 1.22D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.223783629954 IErMin= 2 ErrMin= 1.22D-05 + ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-08 BMatP= 3.86D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.878D-01 0.912D+00 + Coeff: 0.878D-01 0.912D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.83D-06 MaxDP=4.91D-05 DE=-3.32D-07 OVMax= 9.04D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -353.223783624452 Delta-E= 0.000000005501 Rises=F Damp=F + DIIS: error= 1.71D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -353.223783629954 IErMin= 2 ErrMin= 1.22D-05 + ErrMax= 1.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-08 BMatP= 4.74D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.716D-01 0.580D+00 0.491D+00 + Coeff: -0.716D-01 0.580D+00 0.491D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=7.65D-07 MaxDP=2.72D-05 DE= 5.50D-09 OVMax= 5.68D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -353.223783671660 Delta-E= -0.000000047207 Rises=F Damp=F + DIIS: error= 2.26D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.223783671660 IErMin= 4 ErrMin= 2.26D-06 + ErrMax= 2.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-09 BMatP= 4.74D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.322D-01 0.203D+00 0.209D+00 0.620D+00 + Coeff: -0.322D-01 0.203D+00 0.209D+00 0.620D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.89D-07 MaxDP=4.94D-06 DE=-4.72D-08 OVMax= 1.23D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -353.223783672698 Delta-E= -0.000000001038 Rises=F Damp=F + DIIS: error= 1.45D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.223783672698 IErMin= 5 ErrMin= 1.45D-06 + ErrMax= 1.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-10 BMatP= 1.36D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.299D-02-0.643D-01-0.293D-01 0.354D+00 0.736D+00 + Coeff: 0.299D-02-0.643D-01-0.293D-01 0.354D+00 0.736D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.07D-07 MaxDP=2.77D-06 DE=-1.04D-09 OVMax= 7.33D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -353.223783673146 Delta-E= -0.000000000448 Rises=F Damp=F + DIIS: error= 2.53D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.223783673146 IErMin= 6 ErrMin= 2.53D-07 + ErrMax= 2.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-11 BMatP= 4.01D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.393D-02-0.359D-01-0.273D-01 0.250D-01 0.187D+00 0.847D+00 + Coeff: 0.393D-02-0.359D-01-0.273D-01 0.250D-01 0.187D+00 0.847D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=3.92D-08 MaxDP=8.07D-07 DE=-4.48D-10 OVMax= 3.07D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -353.223783673175 Delta-E= -0.000000000029 Rises=F Damp=F + DIIS: error= 2.37D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.223783673175 IErMin= 7 ErrMin= 2.37D-07 + ErrMax= 2.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-12 BMatP= 1.67D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.108D-02-0.710D-02-0.703D-02-0.284D-01-0.146D-02 0.350D+00 + Coeff-Com: 0.693D+00 + Coeff: 0.108D-02-0.710D-02-0.703D-02-0.284D-01-0.146D-02 0.350D+00 + Coeff: 0.693D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.46D-08 MaxDP=4.43D-07 DE=-2.91D-11 OVMax= 1.25D-06 + + Cycle 13 Pass 1 IDiag 1: + E= -353.223783673183 Delta-E= -0.000000000008 Rises=F Damp=F + DIIS: error= 7.63D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.223783673183 IErMin= 8 ErrMin= 7.63D-08 + ErrMax= 7.63D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-12 BMatP= 4.51D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.305D-03 0.506D-02 0.296D-02-0.275D-01-0.531D-01-0.159D-01 + Coeff-Com: 0.431D+00 0.657D+00 + Coeff: -0.305D-03 0.506D-02 0.296D-02-0.275D-01-0.531D-01-0.159D-01 + Coeff: 0.431D+00 0.657D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=9.22D-09 MaxDP=2.87D-07 DE=-7.96D-12 OVMax= 8.20D-07 + + SCF Done: E(RwB97XD) = -353.223783673 A.U. after 13 cycles + NFock= 13 Conv=0.92D-08 -V/T= 2.0044 + KE= 3.516748219445D+02 PE=-1.258340347887D+03 EE= 3.386181595832D+02 + Leave Link 502 at Mon Aug 5 14:32:41 2024, MaxMem= 4294967296 cpu: 213.6 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2444 LenP2D= 6482. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:32:42 2024, MaxMem= 4294967296 cpu: 13.8 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:32:42 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 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 Mon Aug 5 14:32:52 2024, MaxMem= 4294967296 cpu: 147.6 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.87425852D+00 1.17663657D+00 2.43798171D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.035564987 -0.007477432 -0.015181346 + 2 6 0.031499407 0.001943104 0.013455663 + 3 8 0.000456371 0.010128764 0.000173885 + 4 7 0.000486005 0.001846687 0.000203819 + 5 7 0.027068062 0.004352614 0.011557122 + 6 8 -0.030863497 -0.014418081 -0.013157922 + 7 1 0.006918639 0.003624345 0.002948780 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.035564987 RMS 0.015619392 + Leave Link 716 at Mon Aug 5 14:32:52 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.039350204 RMS 0.014130367 + Search for a local minimum. + Step number 4 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .14130D-01 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 2 3 4 1 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.22287 + R2 0.02767 0.52423 + R3 -0.01557 0.03752 0.24292 + R4 -0.00268 0.01522 0.02367 0.36883 + R5 -0.00565 -0.00193 -0.01133 -0.00141 0.48268 + R6 -0.02340 -0.01963 0.01829 0.15022 -0.01091 + A1 -0.00961 0.08929 0.06657 0.02126 -0.00685 + A2 0.00767 0.00873 -0.00653 -0.01712 -0.00743 + A3 -0.00460 -0.00151 0.03119 -0.00821 0.00145 + A4 -0.00308 -0.00722 -0.02466 0.02533 0.00598 + A5 0.00302 0.02641 -0.08148 0.10320 -0.00046 + A6 -0.02215 -0.01155 0.01934 0.01455 -0.00013 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.75220 + A1 -0.01386 0.36615 + A2 -0.01232 0.07987 0.16669 + A3 0.00486 -0.02618 -0.08716 0.11096 + A4 0.00747 -0.05369 -0.07953 -0.02379 0.10332 + A5 0.09772 0.05714 -0.03569 0.00146 0.03423 + A6 -0.01508 0.04143 0.03981 -0.02198 -0.01783 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.43918 + A6 0.03374 0.11284 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 + Use linear search instead of GDIIS. + Energy rises -- skip Quadratic/GDIIS search. + Quartic linear search produced a step of -0.99048. + Iteration 1 RMS(Cart)= 0.04409425 RMS(Int)= 0.00053086 + Iteration 2 RMS(Cart)= 0.00086858 RMS(Int)= 0.00000017 + Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000001 + ITry= 1 IFail=0 DXMaxC= 9.66D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T + ClnCor: largest displacement from symmetrization is 1.10D-08 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.20733 -0.03935 -0.03300 0.00000 -0.03300 2.17433 + R2 2.46913 -0.00605 -0.01665 0.00000 -0.01665 2.45248 + R3 2.70430 -0.00600 -0.02667 0.00000 -0.02667 2.67763 + R4 2.47638 -0.01029 -0.00959 0.00000 -0.00959 2.46679 + R5 1.91964 -0.00835 -0.01846 0.00000 -0.01846 1.90117 + R6 2.31022 -0.03650 -0.04784 0.00000 -0.04784 2.26237 + A1 2.05375 0.01301 0.03560 0.00000 0.03560 2.08935 + A2 2.25083 0.00719 0.01662 0.00000 0.01662 2.26745 + A3 1.92504 -0.00382 -0.00780 0.00000 -0.00780 1.91724 + A4 2.10732 -0.00337 -0.00883 0.00000 -0.00883 2.09849 + A5 2.05759 0.00187 0.01119 0.00000 0.01119 2.06878 + A6 3.34403 0.00387 -0.00098 0.00000 -0.00098 3.34305 + A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + 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 + Item Value Threshold Converged? + Maximum Force 0.039350 0.000015 NO + RMS Force 0.014130 0.000010 NO + Maximum Displacement 0.096648 0.000060 NO + RMS Displacement 0.043742 0.000040 NO + Predicted change in Energy=-3.064659D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:32:52 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226262 -0.515669 0.856012 + 2 6 0 1.175448 -0.651038 0.407281 + 3 8 0 0.042082 -1.058523 -0.076157 + 4 7 0 -0.925662 -0.110600 -0.491652 + 5 7 0 -0.881238 1.193911 -0.475390 + 6 8 0 0.104755 1.727323 -0.055187 + 7 1 0 -1.741646 -0.585405 -0.839332 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150606 0.000000 + 3 O 2.436036 1.297796 0.000000 + 4 N 3.451796 2.348364 1.416941 0.000000 + 5 N 3.788384 2.900501 2.466854 1.305369 0.000000 + 6 O 3.219020 2.648936 2.786630 2.151795 1.197197 + 7 H 4.315477 3.172978 1.996988 1.006057 2.009657 + 6 7 + 6 O 0.000000 + 7 H 3.061501 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 1.36D-02 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -2.259802 0.273376 0.000000 + 2 6 0 -1.152713 0.586821 0.000000 + 3 8 0 0.000000 1.183082 0.000000 + 4 7 0 1.189183 0.412651 0.000000 + 5 7 0 1.347764 -0.883049 0.000000 + 6 8 0 0.373232 -1.578440 0.000000 + 7 1 0 1.990407 1.021086 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6635802 3.2671727 2.2906235 + Leave Link 202 at Mon Aug 5 14:32:52 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.6868734351 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD 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=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + 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. + R6Disp: Grimme-D2 Dispersion energy= -0.0014827082 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.6853907269 Hartrees. + Leave Link 301 at Mon Aug 5 14:32:52 2024, MaxMem= 4294967296 cpu: 0.9 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6476. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.32D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + 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= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:32:52 2024, MaxMem= 4294967296 cpu: 3.4 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:32:52 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l401.exe) + Lowest energy guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.814803 0.000000 0.000000 0.579738 Ang= 70.86 deg. + Guess basis will be translated and rotated to current coordinates. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999988 0.000000 0.000000 0.004902 Ang= 0.56 deg. + Guess basis will be translated and rotated to current coordinates. + CkInt1: FT= 9.52D-03 + Max alpha theta= 1.263 degrees. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (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") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:32:52 2024, MaxMem= 4294967296 cpu: 3.9 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + An orbital has undefined symmetry, so N**3 symmetry is turned off. + + Cycle 1 Pass 0 IDiag 1: + E= -353.225930760785 + DIIS: error= 1.63D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225930760785 IErMin= 1 ErrMin= 1.63D-05 + ErrMax= 1.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.23D-08 BMatP= 9.23D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 15.418 Goal= None Shift= 0.000 + RMSDP=2.44D-06 MaxDP=6.30D-05 OVMax= 3.50D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 2 Pass 1 IDiag 1: + E= -353.225925883612 Delta-E= 0.000004877173 Rises=F Damp=F + DIIS: error= 1.58D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225925883612 IErMin= 1 ErrMin= 1.58D-05 + ErrMax= 1.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.31D-08 BMatP= 8.31D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.44D-06 MaxDP=6.30D-05 DE= 4.88D-06 OVMax= 2.75D-05 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225925921448 Delta-E= -0.000000037837 Rises=F Damp=F + DIIS: error= 2.94D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225925921448 IErMin= 2 ErrMin= 2.94D-06 + ErrMax= 2.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 8.31D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.260D-01 0.103D+01 + Coeff: -0.260D-01 0.103D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.63D-07 MaxDP=7.58D-06 DE=-3.78D-08 OVMax= 1.36D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225925921489 Delta-E= -0.000000000041 Rises=F Damp=F + DIIS: error= 3.50D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.225925921489 IErMin= 2 ErrMin= 2.94D-06 + ErrMax= 3.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-09 BMatP= 1.23D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.285D-01 0.539D+00 0.489D+00 + Coeff: -0.285D-01 0.539D+00 0.489D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.04D-07 MaxDP=3.73D-06 DE=-4.07D-11 OVMax= 1.03D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225925922429 Delta-E= -0.000000000939 Rises=F Damp=F + DIIS: error= 1.11D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225925922429 IErMin= 4 ErrMin= 1.11D-06 + ErrMax= 1.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.07D-11 BMatP= 1.23D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.989D-02 0.133D+00 0.223D+00 0.654D+00 + Coeff: -0.989D-02 0.133D+00 0.223D+00 0.654D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=3.27D-08 MaxDP=1.24D-06 DE=-9.39D-10 OVMax= 2.79D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225925922484 Delta-E= -0.000000000056 Rises=F Damp=F + DIIS: error= 3.22D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225925922484 IErMin= 5 ErrMin= 3.22D-07 + ErrMax= 3.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-11 BMatP= 8.07D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.119D-02-0.341D-02 0.486D-01 0.333D+00 0.623D+00 + Coeff: -0.119D-02-0.341D-02 0.486D-01 0.333D+00 0.623D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.16D-08 MaxDP=4.62D-07 DE=-5.58D-11 OVMax= 8.99D-07 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225925922491 Delta-E= -0.000000000007 Rises=F Damp=F + DIIS: error= 6.66D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225925922491 IErMin= 6 ErrMin= 6.66D-08 + ErrMax= 6.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-12 BMatP= 1.33D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.956D-03-0.215D-01-0.137D-01 0.492D-01 0.266D+00 0.720D+00 + Coeff: 0.956D-03-0.215D-01-0.137D-01 0.492D-01 0.266D+00 0.720D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.05D-09 MaxDP=1.43D-07 DE=-6.59D-12 OVMax= 3.02D-07 + + SCF Done: E(RwB97XD) = -353.225925922 A.U. after 7 cycles + NFock= 7 Conv=0.50D-08 -V/T= 2.0037 + KE= 3.519150395499D+02 PE=-1.260186278660D+03 EE= 3.393599224608D+02 + Leave Link 502 at Mon Aug 5 14:33:03 2024, MaxMem= 4294967296 cpu: 175.7 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6476. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:33:04 2024, MaxMem= 4294967296 cpu: 14.2 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:33:04 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 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 Mon Aug 5 14:33:14 2024, MaxMem= 4294967296 cpu: 146.8 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83462219D+00 1.12202328D+00 1.38034955D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.000127522 -0.000087048 -0.000054309 + 2 6 0.000098617 0.000332677 0.000041445 + 3 8 0.000054940 -0.000321447 0.000024146 + 4 7 -0.000050054 0.000335826 -0.000022088 + 5 7 0.000134109 -0.000089595 0.000057492 + 6 8 -0.000158690 -0.000199389 -0.000067392 + 7 1 0.000048599 0.000028976 0.000020706 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000335826 RMS 0.000150244 + Leave Link 716 at Mon Aug 5 14:33:14 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000391220 RMS 0.000162476 + Search for a local minimum. + Step number 5 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .16248D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 2 3 4 1 5 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.33677 + R2 0.05942 0.53212 + R3 0.11365 0.06450 0.31131 + R4 0.05844 0.02930 0.06974 0.39456 + R5 0.01687 0.00453 0.01608 0.01070 0.48670 + R6 0.07466 0.01000 0.13979 0.20538 0.00968 + A1 0.09356 0.10726 0.08380 0.04880 0.01836 + A2 0.13565 0.03200 0.03162 0.02106 0.02125 + A3 -0.07997 -0.01523 0.00793 -0.03081 -0.01523 + A4 -0.05568 -0.01677 -0.03955 0.00975 -0.00602 + A5 0.13301 0.05092 -0.03243 0.14471 0.02772 + A6 -0.06181 -0.01932 -0.00286 0.00003 -0.00748 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.84065 + A1 0.08521 0.32049 + A2 0.10784 0.05340 0.16229 + A3 -0.06592 -0.01246 -0.08612 0.11119 + A4 -0.04192 -0.04094 -0.07617 -0.02506 0.10123 + A5 0.21834 0.04629 -0.02430 -0.00652 0.03082 + A6 -0.04991 0.03167 0.02368 -0.01241 -0.01126 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.46489 + A6 0.01469 0.12078 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 + Use linear search instead of GDIIS. + Eigenvalues --- -0.01395 -0.00607 0.04269 0.07142 0.10068 + Eigenvalues --- 0.11548 0.15322 0.23522 0.27371 0.31667 + Eigenvalues --- 0.46442 0.48842 0.57705 1.00560 1.48177 + Eigenvalue 1 is -1.39D-02 should be greater than 0.000000 Eigenvector: + D1 D2 D4 D3 A7 + 1 0.83977 0.41786 0.30926 -0.15006 -0.04499 + R3 A5 A1 A3 A2 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalue 2 is -6.07D-03 should be greater than 0.000000 Eigenvector: + D2 D4 D3 D1 A7 + 1 -0.74392 0.51898 -0.40714 0.10676 0.00896 + R6 A2 R1 A1 A5 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + RFO step: Lambda=-1.39454725D-02 EMin=-1.39454696D-02 + I= 1 Eig= -1.39D-02 Dot1= 6.60D-12 + I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F + I= 2 Eig= -6.07D-03 Dot1= -6.32D-11 + I= 2 Stepn= 6.25D-02 RXN= 1.40D-01 EDone=F + Mixed 2 eigenvectors in step. Raw Step.Grad= -5.66D-11. + RFO eigenvector is Hessian eigenvector with negative curvature. + Taking step of 1.40D-01 in eigenvector direction(s). Step.Grad= -3.82D-05. + Quartic linear search produced a step of 0.00145. + Iteration 1 RMS(Cart)= 0.02652931 RMS(Int)= 0.00118640 + Iteration 2 RMS(Cart)= 0.00154553 RMS(Int)= 0.00065585 + Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00065585 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065585 + ITry= 1 IFail=0 DXMaxC= 6.17D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + ClnCor: largest displacement from symmetrization is 6.71D-02 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17433 -0.00015 0.00000 0.00000 -0.00046 2.17387 + R2 2.45248 0.00004 0.00000 0.00000 -0.00076 2.45172 + R3 2.67763 0.00008 0.00000 0.00000 -0.00288 2.67475 + R4 2.46679 -0.00029 0.00000 0.00000 -0.00022 2.46657 + R5 1.90117 -0.00006 0.00000 0.00000 -0.00090 1.90027 + R6 2.26237 -0.00024 0.00000 0.00000 -0.00106 2.26131 + A1 2.08935 -0.00039 0.00000 0.00000 0.00213 2.09148 + A2 2.26745 -0.00016 0.00000 0.00000 0.00023 2.26769 + A3 1.91724 0.00009 0.00000 0.00000 0.00052 1.91776 + A4 2.09849 0.00007 0.00000 0.00000 -0.00075 2.09774 + A5 2.06878 -0.00024 0.00000 0.00000 -0.00016 2.06862 + A6 3.34305 0.00017 0.00000 0.00000 0.00006 3.34312 + A7 3.14159 0.00000 0.00000 -0.00506 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 0.11164 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00574 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 -0.04420 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 0.07109 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.000391 0.000015 NO + RMS Force 0.000162 0.000010 NO + Maximum Displacement 0.003593 0.000060 NO + RMS Displacement 0.001544 0.000040 NO + Predicted change in Energy=-3.584195D-06 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:33:14 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226485 -0.517570 0.856111 + 2 6 0 1.175709 -0.651204 0.407392 + 3 8 0 0.042163 -1.056801 -0.076127 + 4 7 0 -0.925148 -0.110636 -0.491432 + 5 7 0 -0.881848 1.193801 -0.475651 + 6 8 0 0.103306 1.727786 -0.055807 + 7 1 0 -1.740666 -0.585375 -0.838914 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150363 0.000000 + 3 O 2.435385 1.297392 0.000000 + 4 N 3.451703 2.348127 1.415414 0.000000 + 5 N 3.790002 2.901267 2.465487 1.305251 0.000000 + 6 O 3.221973 2.650320 2.785333 2.151112 1.196635 + 7 H 4.314625 3.172200 1.995637 1.005580 2.008730 + 6 7 + 6 O 0.000000 + 7 H 3.060099 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 6.35D-06 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -2.260532 0.275246 0.000000 + 2 6 0 -1.153208 0.586966 0.000000 + 3 8 0 0.000000 1.181388 0.000000 + 4 7 0 1.188437 0.412613 0.000000 + 5 7 0 1.348206 -0.882823 0.000000 + 6 8 0 0.374662 -1.578631 0.000000 + 7 1 0 1.989173 1.020900 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6765272 3.2644138 2.2904210 + Leave Link 202 at Mon Aug 5 14:33:14 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.7408045967 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD 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=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + 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. + R6Disp: Grimme-D2 Dispersion energy= -0.0014822405 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.7393223563 Hartrees. + Leave Link 301 at Mon Aug 5 14:33:14 2024, MaxMem= 4294967296 cpu: 0.9 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.32D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + 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= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:33:14 2024, MaxMem= 4294967296 cpu: 3.7 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:33:14 2024, MaxMem= 4294967296 cpu: 1.9 + (Enter /usr/local/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 0.000010 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (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") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:33:15 2024, MaxMem= 4294967296 cpu: 2.9 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -353.225917999245 + DIIS: error= 1.11D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225917999245 IErMin= 1 ErrMin= 1.11D-04 + ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-06 BMatP= 4.78D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.938 Goal= None Shift= 0.000 + RMSDP=9.38D-06 MaxDP=1.87D-04 OVMax= 5.17D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -353.225922512428 Delta-E= -0.000004513183 Rises=F Damp=F + DIIS: error= 2.13D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225922512428 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 4.78D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.589D-01 0.106D+01 + Coeff: -0.589D-01 0.106D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.80D-06 MaxDP=8.24D-05 DE=-4.51D-06 OVMax= 1.67D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225922730890 Delta-E= -0.000000218462 Rises=F Damp=F + DIIS: error= 2.29D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.225922730890 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.72D-08 BMatP= 1.57D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.501D-01 0.428D+00 0.622D+00 + Coeff: -0.501D-01 0.428D+00 0.622D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.10D-06 MaxDP=3.46D-05 DE=-2.18D-07 OVMax= 9.33D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225922778679 Delta-E= -0.000000047789 Rises=F Damp=F + DIIS: error= 1.22D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225922778679 IErMin= 4 ErrMin= 1.22D-05 + ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-08 BMatP= 7.72D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.168D-01 0.537D-01 0.362D+00 0.601D+00 + Coeff: -0.168D-01 0.537D-01 0.362D+00 0.601D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=6.03D-07 MaxDP=1.44D-05 DE=-4.78D-08 OVMax= 4.50D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225922798977 Delta-E= -0.000000020298 Rises=F Damp=F + DIIS: error= 3.21D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225922798977 IErMin= 5 ErrMin= 3.21D-06 + ErrMax= 3.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-09 BMatP= 2.46D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.218D-02-0.583D-01 0.451D-01 0.256D+00 0.755D+00 + Coeff: 0.218D-02-0.583D-01 0.451D-01 0.256D+00 0.755D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.62D-07 MaxDP=1.00D-05 DE=-2.03D-08 OVMax= 1.67D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225922801112 Delta-E= -0.000000002135 Rises=F Damp=F + DIIS: error= 1.04D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225922801112 IErMin= 6 ErrMin= 1.04D-06 + ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-10 BMatP= 2.04D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.257D-02-0.335D-01-0.142D-01 0.653D-01 0.359D+00 0.620D+00 + Coeff: 0.257D-02-0.335D-01-0.142D-01 0.653D-01 0.359D+00 0.620D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=8.82D-08 MaxDP=3.93D-06 DE=-2.13D-09 OVMax= 5.20D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225922801387 Delta-E= -0.000000000275 Rises=F Damp=F + DIIS: error= 3.39D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.225922801387 IErMin= 7 ErrMin= 3.39D-07 + ErrMax= 3.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-11 BMatP= 2.85D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.414D-03 0.217D-04-0.121D-01-0.237D-01-0.334D-01 0.157D+00 + Coeff-Com: 0.912D+00 + Coeff: 0.414D-03 0.217D-04-0.121D-01-0.237D-01-0.334D-01 0.157D+00 + Coeff: 0.912D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.91D-08 MaxDP=1.85D-06 DE=-2.75D-10 OVMax= 4.74D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -353.225922801434 Delta-E= -0.000000000046 Rises=F Damp=F + DIIS: error= 1.70D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.225922801434 IErMin= 8 ErrMin= 1.70D-07 + ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-12 BMatP= 2.10D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.178D-03 0.424D-02-0.192D-02-0.153D-01-0.559D-01-0.361D-01 + Coeff-Com: 0.342D+00 0.763D+00 + Coeff: -0.178D-03 0.424D-02-0.192D-02-0.153D-01-0.559D-01-0.361D-01 + Coeff: 0.342D+00 0.763D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.05D-08 MaxDP=9.59D-07 DE=-4.65D-11 OVMax= 1.28D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -353.225922801439 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 3.75D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -353.225922801439 IErMin= 9 ErrMin= 3.75D-08 + ErrMax= 3.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-13 BMatP= 4.09D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.900D-04 0.131D-02 0.731D-03-0.281D-02-0.133D-01-0.279D-01 + Coeff-Com: 0.329D-01 0.235D+00 0.774D+00 + Coeff: -0.900D-04 0.131D-02 0.731D-03-0.281D-02-0.133D-01-0.279D-01 + Coeff: 0.329D-01 0.235D+00 0.774D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=7.23D-09 MaxDP=1.79D-07 DE=-5.23D-12 OVMax= 5.73D-07 + + SCF Done: E(RwB97XD) = -353.225922801 A.U. after 9 cycles + NFock= 9 Conv=0.72D-08 -V/T= 2.0037 + KE= 3.519224306975D+02 PE=-1.260295846801D+03 EE= 3.394081709462D+02 + Leave Link 502 at Mon Aug 5 14:33:27 2024, MaxMem= 4294967296 cpu: 192.8 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:33:28 2024, MaxMem= 4294967296 cpu: 13.6 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:33:28 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 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 Mon Aug 5 14:33:37 2024, MaxMem= 4294967296 cpu: 145.7 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83299784D+00 1.12203138D+00 1.77199324D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000399156 0.000012678 0.000170533 + 2 6 -0.000195911 0.000514466 -0.000084786 + 3 8 0.000175353 -0.001061050 0.000077141 + 4 7 -0.000206973 0.000700318 -0.000089900 + 5 7 -0.000567811 -0.000170901 -0.000242270 + 6 8 0.000669025 0.000210501 0.000285436 + 7 1 -0.000272838 -0.000206012 -0.000116154 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001061050 RMS 0.000397418 + Leave Link 716 at Mon Aug 5 14:33:37 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000922873 RMS 0.000394545 + Search for a local minimum. + Step number 6 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .39455D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 2 3 4 1 5 + 6 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.22940 + R2 0.03157 0.52584 + R3 -0.00514 0.04131 0.25065 + R4 0.00247 0.01662 0.02697 0.37042 + R5 -0.00154 -0.00058 -0.00792 -0.00033 0.48357 + R6 -0.01522 -0.01255 0.03568 0.15692 -0.00362 + A1 -0.01073 0.09183 0.07002 0.02364 -0.00267 + A2 0.01141 0.01062 -0.00425 -0.01502 -0.00476 + A3 -0.00753 -0.00259 0.02987 -0.00939 0.00005 + A4 -0.00388 -0.00803 -0.02562 0.02441 0.00471 + A5 0.00828 0.02796 -0.07948 0.10518 0.00151 + A6 -0.02528 -0.01095 0.02074 0.01458 0.00083 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.77163 + A1 -0.01261 0.35328 + A2 -0.00758 0.07288 0.16277 + A3 0.00116 -0.02318 -0.08538 0.11011 + A4 0.00642 -0.04970 -0.07739 -0.02473 0.10213 + A5 0.10321 0.05292 -0.03788 0.00246 0.03543 + A6 -0.01581 0.03964 0.03878 -0.02164 -0.01713 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.43825 + A6 0.03285 0.11309 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 + Eigenvalues --- -0.01395 -0.00607 0.04269 0.07811 0.10068 + Eigenvalues --- 0.11522 0.14682 0.23738 0.30381 0.38085 + Eigenvalues --- 0.46467 0.48629 0.59653 0.86924 1.23222 + Eigenvalue 1 is -1.39D-02 should be greater than 0.000000 Eigenvector: + D1 D2 D4 D3 A7 + 1 -0.83984 -0.41778 -0.30920 0.15000 0.04499 + A6 R3 A1 A2 A4 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalue 2 is -6.07D-03 should be greater than 0.000000 Eigenvector: + D2 D4 D3 D1 A7 + 1 -0.74406 0.51885 -0.40701 0.10691 0.00896 + A6 A2 R3 A5 A3 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Use linear search instead of GDIIS. + RFO step: Lambda=-1.39454723D-02 EMin=-1.39454693D-02 + I= 1 Eig= -1.39D-02 Dot1= 1.85D-11 + I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F + I= 2 Eig= -6.07D-03 Dot1= -1.62D-11 + I= 2 Stepn= -6.25D-02 RXN= 1.40D-01 EDone=F + Mixed 2 eigenvectors in step. Raw Step.Grad= 3.47D-11. + RFO eigenvector is Hessian eigenvector with negative curvature. + Taking step of 1.40D-01 in eigenvector direction(s). Step.Grad= 6.83D-05. + Skip linear search -- no minimum in search direction. + Iteration 1 RMS(Cart)= 0.02646461 RMS(Int)= 0.00118466 + Iteration 2 RMS(Cart)= 0.00154191 RMS(Int)= 0.00065576 + Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00065576 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065576 + ITry= 1 IFail=0 DXMaxC= 6.16D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + ClnCor: largest displacement from symmetrization is 6.69D-02 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17387 0.00043 0.00000 0.00000 -0.00046 2.17342 + R2 2.45172 0.00036 0.00000 0.00000 -0.00076 2.45096 + R3 2.67475 0.00067 0.00000 0.00000 -0.00288 2.67187 + R4 2.46657 0.00005 0.00000 0.00000 -0.00022 2.46634 + R5 1.90027 0.00036 0.00000 0.00000 -0.00091 1.89937 + R6 2.26131 0.00075 0.00000 0.00000 -0.00106 2.26025 + A1 2.09148 -0.00092 0.00000 0.00000 0.00213 2.09361 + A2 2.26769 -0.00039 0.00000 0.00000 0.00023 2.26792 + A3 1.91776 0.00016 0.00000 0.00000 0.00052 1.91828 + A4 2.09774 0.00023 0.00000 0.00000 -0.00075 2.09699 + A5 2.06862 -0.00032 0.00000 0.00000 -0.00016 2.06845 + A6 3.34312 0.00010 0.00000 0.00000 0.00006 3.34318 + A7 3.14159 0.00000 0.00000 0.00506 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 -0.11166 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 -0.00572 0.00000 -3.14159 + D3 0.00000 0.00000 0.00000 0.04419 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 -0.07108 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.000923 0.000015 NO + RMS Force 0.000395 0.000010 NO + Maximum Displacement 0.003585 0.000060 NO + RMS Displacement 0.001541 0.000040 NO + Predicted change in Energy=-8.077386D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:33:37 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226705 -0.519467 0.856209 + 2 6 0 1.175969 -0.651370 0.407504 + 3 8 0 0.042244 -1.055083 -0.076096 + 4 7 0 -0.924635 -0.110672 -0.491213 + 5 7 0 -0.882456 1.193690 -0.475910 + 6 8 0 0.101860 1.728246 -0.056426 + 7 1 0 -1.739687 -0.585343 -0.838495 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150122 0.000000 + 3 O 2.434738 1.296991 0.000000 + 4 N 3.451609 2.347889 1.413892 0.000000 + 5 N 3.791614 2.902031 2.464123 1.305133 0.000000 + 6 O 3.224916 2.651700 2.784037 2.150430 1.196075 + 7 H 4.313772 3.171423 1.994289 1.005101 2.007803 + 6 7 + 6 O 0.000000 + 7 H 3.058696 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 7.57D-06 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -2.261258 0.277112 0.000000 + 2 6 0 -1.153701 0.587110 0.000000 + 3 8 0 0.000000 1.179697 0.000000 + 4 7 0 1.187692 0.412573 0.000000 + 5 7 0 1.348646 -0.882597 0.000000 + 6 8 0 0.376088 -1.578821 0.000000 + 7 1 0 1.987941 1.020709 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6894905 3.2616648 2.2902187 + Leave Link 202 at Mon Aug 5 14:33:37 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.7946899489 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD 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=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + 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. + R6Disp: Grimme-D2 Dispersion energy= -0.0014817704 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.7932081785 Hartrees. + Leave Link 301 at Mon Aug 5 14:33:37 2024, MaxMem= 4294967296 cpu: 0.9 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.31D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + 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= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:33:37 2024, MaxMem= 4294967296 cpu: 3.2 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:33:37 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/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 0.000011 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (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") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:33:37 2024, MaxMem= 4294967296 cpu: 2.7 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -353.225909924840 + DIIS: error= 1.10D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225909924840 IErMin= 1 ErrMin= 1.10D-04 + ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-06 BMatP= 4.77D-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= 0.938 Goal= None Shift= 0.000 + RMSDP=9.37D-06 MaxDP=1.88D-04 OVMax= 5.16D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -353.225914426897 Delta-E= -0.000004502057 Rises=F Damp=F + DIIS: error= 2.13D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225914426897 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 4.77D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.588D-01 0.106D+01 + Coeff: -0.588D-01 0.106D+01 + Gap= 0.358 Goal= None Shift= 0.000 + RMSDP=2.80D-06 MaxDP=8.23D-05 DE=-4.50D-06 OVMax= 1.67D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225914644305 Delta-E= -0.000000217408 Rises=F Damp=F + DIIS: error= 2.29D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.225914644305 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-08 BMatP= 1.57D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.501D-01 0.429D+00 0.621D+00 + Coeff: -0.501D-01 0.429D+00 0.621D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.10D-06 MaxDP=3.46D-05 DE=-2.17D-07 OVMax= 9.34D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225914692318 Delta-E= -0.000000048013 Rises=F Damp=F + DIIS: error= 1.21D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225914692318 IErMin= 4 ErrMin= 1.21D-05 + ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-08 BMatP= 7.74D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.168D-01 0.538D-01 0.361D+00 0.602D+00 + Coeff: -0.168D-01 0.538D-01 0.361D+00 0.602D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=6.02D-07 MaxDP=1.44D-05 DE=-4.80D-08 OVMax= 4.50D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225914712530 Delta-E= -0.000000020212 Rises=F Damp=F + DIIS: error= 3.21D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225914712530 IErMin= 5 ErrMin= 3.21D-06 + ErrMax= 3.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-09 BMatP= 2.45D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.216D-02-0.582D-01 0.451D-01 0.257D+00 0.754D+00 + Coeff: 0.216D-02-0.582D-01 0.451D-01 0.257D+00 0.754D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.61D-07 MaxDP=9.95D-06 DE=-2.02D-08 OVMax= 1.66D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225914714644 Delta-E= -0.000000002114 Rises=F Damp=F + DIIS: error= 1.04D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225914714644 IErMin= 6 ErrMin= 1.04D-06 + ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-10 BMatP= 2.04D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.256D-02-0.335D-01-0.141D-01 0.654D-01 0.359D+00 0.621D+00 + Coeff: 0.256D-02-0.335D-01-0.141D-01 0.654D-01 0.359D+00 0.621D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=8.80D-08 MaxDP=3.93D-06 DE=-2.11D-09 OVMax= 5.19D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225914714920 Delta-E= -0.000000000276 Rises=F Damp=F + DIIS: error= 3.38D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.225914714920 IErMin= 7 ErrMin= 3.38D-07 + ErrMax= 3.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-11 BMatP= 2.84D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.416D-03-0.289D-04-0.121D-01-0.236D-01-0.328D-01 0.157D+00 + Coeff-Com: 0.911D+00 + Coeff: 0.416D-03-0.289D-04-0.121D-01-0.236D-01-0.328D-01 0.157D+00 + Coeff: 0.911D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.88D-08 MaxDP=1.83D-06 DE=-2.76D-10 OVMax= 4.69D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -353.225914714972 Delta-E= -0.000000000052 Rises=F Damp=F + DIIS: error= 1.68D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.225914714972 IErMin= 8 ErrMin= 1.68D-07 + ErrMax= 1.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-12 BMatP= 2.09D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.177D-03 0.421D-02-0.190D-02-0.152D-01-0.555D-01-0.360D-01 + Coeff-Com: 0.340D+00 0.764D+00 + Coeff: -0.177D-03 0.421D-02-0.190D-02-0.152D-01-0.555D-01-0.360D-01 + Coeff: 0.340D+00 0.764D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.03D-08 MaxDP=9.55D-07 DE=-5.18D-11 OVMax= 1.27D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -353.225914714971 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 3.61D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 8 EnMin= -353.225914714972 IErMin= 9 ErrMin= 3.61D-08 + ErrMax= 3.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-13 BMatP= 4.02D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.886D-04 0.128D-02 0.736D-03-0.272D-02-0.129D-01-0.276D-01 + Coeff-Com: 0.308D-01 0.231D+00 0.779D+00 + Coeff: -0.886D-04 0.128D-02 0.736D-03-0.272D-02-0.129D-01-0.276D-01 + Coeff: 0.308D-01 0.231D+00 0.779D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=7.20D-09 MaxDP=1.79D-07 DE= 2.27D-13 OVMax= 5.71D-07 + + SCF Done: E(RwB97XD) = -353.225914715 A.U. after 9 cycles + NFock= 9 Conv=0.72D-08 -V/T= 2.0037 + KE= 3.519298213552D+02 PE=-1.260405321738D+03 EE= 3.394563774895D+02 + Leave Link 502 at Mon Aug 5 14:33:49 2024, MaxMem= 4294967296 cpu: 192.0 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:33:50 2024, MaxMem= 4294967296 cpu: 13.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:33:50 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 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 Mon Aug 5 14:34:00 2024, MaxMem= 4294967296 cpu: 155.9 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83137824D+00 1.12203411D+00-7.64910252D-17 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000923363 0.000110126 0.000394324 + 2 6 -0.000488306 0.000695792 -0.000210104 + 3 8 0.000300692 -0.001801834 0.000132243 + 4 7 -0.000364801 0.001069890 -0.000158111 + 5 7 -0.001270870 -0.000254624 -0.000542513 + 6 8 0.001496502 0.000623269 0.000638156 + 7 1 -0.000596579 -0.000442620 -0.000253996 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001801834 RMS 0.000758131 + Leave Link 716 at Mon Aug 5 14:34:00 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001740254 RMS 0.000755557 + Search for a local minimum. + Step number 7 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .75556D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 2 3 4 1 6 + 7 5 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.26873 + R2 0.03535 0.52531 + R3 0.03885 0.03777 0.22912 + R4 0.02207 0.01616 0.02798 0.37399 + R5 -0.00576 -0.00073 -0.01026 -0.00181 0.48402 + R6 -0.00201 -0.01012 0.06064 0.16641 -0.00518 + A1 0.06161 0.08862 0.05837 0.03255 -0.00761 + A2 0.08602 0.00686 -0.01926 -0.00680 -0.00989 + A3 -0.04915 -0.00023 0.04042 -0.01332 0.00288 + A4 -0.03687 -0.00663 -0.02116 0.02012 0.00702 + A5 0.07881 0.02471 -0.09097 0.11374 -0.00340 + A6 -0.04414 -0.01043 0.02036 0.01129 0.00229 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.77507 + A1 0.02428 0.36630 + A2 0.03073 0.08278 0.16900 + A3 -0.02048 -0.02596 -0.08589 0.10867 + A4 -0.01025 -0.05682 -0.08311 -0.02278 0.10589 + A5 0.13911 0.06568 -0.02839 -0.00011 0.02850 + A6 -0.02487 0.03161 0.03139 -0.01815 -0.01323 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.45053 + A6 0.02512 0.11617 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 + Use linear search instead of GDIIS. + Skip linear search -- no minimum in search direction. + Steepest descent instead of Quadratic search. + Steepest descent step scaled to max of 0.05000. + Iteration 1 RMS(Cart)= 0.04681810 RMS(Int)= 0.00051613 + Iteration 2 RMS(Cart)= 0.00152630 RMS(Int)= 0.00000063 + Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 1.07D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T + ClnCor: largest displacement from symmetrization is 1.20D-08 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17342 0.00101 0.00000 0.02892 0.02892 2.20234 + R2 2.45096 0.00069 0.00000 0.01983 0.01983 2.47079 + R3 2.67187 0.00126 0.00000 0.03634 0.03634 2.70821 + R4 2.46634 0.00038 0.00000 0.01094 0.01094 2.47729 + R5 1.89937 0.00078 0.00000 0.02238 0.02238 1.92175 + R6 2.26025 0.00174 0.00000 0.05000 0.05000 2.31025 + A1 2.09361 -0.00145 0.00000 -0.04166 -0.04166 2.05195 + A2 2.26792 -0.00062 0.00000 -0.01767 -0.01767 2.25025 + A3 1.91828 0.00024 0.00000 0.00677 0.00677 1.92505 + A4 2.09699 0.00038 0.00000 0.01090 0.01090 2.10789 + A5 2.06845 -0.00039 0.00000 -0.01125 -0.01125 2.05721 + A6 3.34318 0.00003 0.00000 0.00098 0.00098 3.34416 + A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + 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 + Item Value Threshold Converged? + Maximum Force 0.001740 0.000015 NO + RMS Force 0.000756 0.000010 NO + Maximum Displacement 0.106875 0.000060 NO + RMS Displacement 0.047990 0.000040 NO + Predicted change in Energy=-1.961949D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:34:00 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.223298 -0.462912 0.854635 + 2 6 0 1.163201 -0.634812 0.402014 + 3 8 0 0.033686 -1.083894 -0.079692 + 4 7 0 -0.939638 -0.118582 -0.497607 + 5 7 0 -0.866868 1.190014 -0.469242 + 6 8 0 0.156858 1.696122 -0.032859 + 7 1 0 -1.770536 -0.585935 -0.851676 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.165428 0.000000 + 3 O 2.460282 1.307486 0.000000 + 4 N 3.457064 2.344727 1.433123 0.000000 + 5 N 3.746190 2.865355 2.476571 1.310924 0.000000 + 6 O 3.117571 2.575868 2.783137 2.170586 1.222534 + 7 H 4.344807 3.190759 2.024634 1.016944 2.029006 + 6 7 + 6 O 0.000000 + 7 H 3.097272 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 1.27D-02 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -2.244325 0.200983 0.000000 + 2 6 0 -1.136239 0.562048 0.000000 + 3 8 0 0.000000 1.208949 0.000000 + 4 7 0 1.204939 0.433086 0.000000 + 5 7 0 1.345428 -0.870289 0.000000 + 6 8 0 0.332154 -1.554297 0.000000 + 7 1 0 2.017906 1.044036 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.3944083 3.3720130 2.3159080 + Leave Link 202 at Mon Aug 5 14:34:00 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 214.8244449105 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD 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=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + 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. + R6Disp: Grimme-D2 Dispersion energy= -0.0014710913 Hartrees. + Nuclear repulsion after empirical dispersion term = 214.8229738193 Hartrees. + Leave Link 301 at Mon Aug 5 14:34:01 2024, MaxMem= 4294967296 cpu: 1.0 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2444 LenP2D= 6482. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.65D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + 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= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:34:01 2024, MaxMem= 4294967296 cpu: 3.8 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:34:01 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999989 0.000000 0.000000 -0.004615 Ang= -0.53 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (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") + The electronic state of the initial guess is 1-A'. + Generating alternative initial guess. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 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= -340.410274555976 + Leave Link 401 at Mon Aug 5 14:34:01 2024, MaxMem= 4294967296 cpu: 7.0 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -353.220507151208 + DIIS: error= 3.02D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.220507151208 IErMin= 1 ErrMin= 3.02D-03 + ErrMax= 3.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-03 BMatP= 3.63D-03 + IDIUse=3 WtCom= 9.70D-01 WtEn= 3.02D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.938 Goal= None Shift= 0.000 + GapD= 0.938 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.60D-04 MaxDP=5.73D-03 OVMax= 1.21D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -353.223699334704 Delta-E= -0.003192183496 Rises=F Damp=F + DIIS: error= 5.27D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.223699334704 IErMin= 2 ErrMin= 5.27D-04 + ErrMax= 5.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-04 BMatP= 3.63D-03 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.27D-03 + Coeff-Com: -0.388D-01 0.104D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.386D-01 0.104D+01 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=7.85D-05 MaxDP=2.33D-03 DE=-3.19D-03 OVMax= 3.76D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -353.223866213099 Delta-E= -0.000166878395 Rises=F Damp=F + DIIS: error= 3.29D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.223866213099 IErMin= 3 ErrMin= 3.29D-04 + ErrMax= 3.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-05 BMatP= 1.22D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-03 + Coeff-Com: -0.393D-01 0.246D+00 0.793D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.392D-01 0.246D+00 0.794D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=2.08D-05 MaxDP=4.35D-04 DE=-1.67D-04 OVMax= 1.23D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -353.223884887871 Delta-E= -0.000018674772 Rises=F Damp=F + DIIS: error= 1.50D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.223884887871 IErMin= 4 ErrMin= 1.50D-04 + ErrMax= 1.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-06 BMatP= 2.08D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.50D-03 + Coeff-Com: -0.934D-02 0.113D-01 0.264D+00 0.734D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.933D-02 0.112D-01 0.264D+00 0.734D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.07D-05 MaxDP=2.43D-04 DE=-1.87D-05 OVMax= 7.23D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -353.223886762218 Delta-E= -0.000001874347 Rises=F Damp=F + DIIS: error= 1.51D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.223886762218 IErMin= 4 ErrMin= 1.50D-04 + ErrMax= 1.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-06 BMatP= 3.39D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03 + Coeff-Com: 0.246D-02-0.499D-01-0.328D-02 0.496D+00 0.555D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.278D+00 0.722D+00 + Coeff: 0.246D-02-0.498D-01-0.327D-02 0.495D+00 0.555D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=5.11D-06 MaxDP=1.53D-04 DE=-1.87D-06 OVMax= 3.58D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -353.223870222835 Delta-E= 0.000016539384 Rises=F Damp=F + DIIS: error= 3.46D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.223870222835 IErMin= 1 ErrMin= 3.46D-05 + ErrMax= 3.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-07 BMatP= 4.19D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=5.11D-06 MaxDP=1.53D-04 DE= 1.65D-05 OVMax= 2.16D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -353.223870576147 Delta-E= -0.000000353313 Rises=F Damp=F + DIIS: error= 3.18D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.223870576147 IErMin= 2 ErrMin= 3.18D-05 + ErrMax= 3.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-08 BMatP= 4.19D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.131D+00 0.869D+00 + Coeff: 0.131D+00 0.869D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=2.18D-06 MaxDP=5.20D-05 DE=-3.53D-07 OVMax= 1.16D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -353.223870555627 Delta-E= 0.000000020520 Rises=F Damp=F + DIIS: error= 3.53D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -353.223870576147 IErMin= 2 ErrMin= 3.18D-05 + ErrMax= 3.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-07 BMatP= 7.24D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.707D-01 0.586D+00 0.484D+00 + Coeff: -0.707D-01 0.586D+00 0.484D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=8.94D-07 MaxDP=2.91D-05 DE= 2.05D-08 OVMax= 8.60D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -353.223870640528 Delta-E= -0.000000084900 Rises=F Damp=F + DIIS: error= 3.37D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.223870640528 IErMin= 4 ErrMin= 3.37D-06 + ErrMax= 3.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 7.24D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.340D-01 0.209D+00 0.195D+00 0.630D+00 + Coeff: -0.340D-01 0.209D+00 0.195D+00 0.630D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.67D-07 MaxDP=5.53D-06 DE=-8.49D-08 OVMax= 1.11D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -353.223870641762 Delta-E= -0.000000001234 Rises=F Damp=F + DIIS: error= 1.16D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.223870641762 IErMin= 5 ErrMin= 1.16D-06 + ErrMax= 1.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-10 BMatP= 1.55D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.312D-02-0.585D-01-0.390D-01 0.254D+00 0.841D+00 + Coeff: 0.312D-02-0.585D-01-0.390D-01 0.254D+00 0.841D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.22D-07 MaxDP=3.36D-06 DE=-1.23D-09 OVMax= 7.60D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -353.223870642124 Delta-E= -0.000000000362 Rises=F Damp=F + DIIS: error= 4.58D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.223870642124 IErMin= 6 ErrMin= 4.58D-07 + ErrMax= 4.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-11 BMatP= 2.77D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.412D-02-0.384D-01-0.301D-01 0.116D-01 0.279D+00 0.774D+00 + Coeff: 0.412D-02-0.384D-01-0.301D-01 0.116D-01 0.279D+00 0.774D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=3.99D-08 MaxDP=1.11D-06 DE=-3.62D-10 OVMax= 2.88D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -353.223870642166 Delta-E= -0.000000000043 Rises=F Damp=F + DIIS: error= 1.61D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.223870642166 IErMin= 7 ErrMin= 1.61D-07 + ErrMax= 1.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.99D-12 BMatP= 2.62D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.166D-02-0.113D-01-0.930D-02-0.299D-01 0.290D-01 0.411D+00 + Coeff-Com: 0.609D+00 + Coeff: 0.166D-02-0.113D-01-0.930D-02-0.299D-01 0.290D-01 0.411D+00 + Coeff: 0.609D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.92D-08 MaxDP=4.97D-07 DE=-4.27D-11 OVMax= 1.36D-06 + + Cycle 13 Pass 1 IDiag 1: + E= -353.223870642172 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 1.19D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.223870642172 IErMin= 8 ErrMin= 1.19D-07 + ErrMax= 1.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-12 BMatP= 8.99D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.371D-03 0.529D-02 0.404D-02-0.232D-01-0.687D-01 0.255D-01 + Coeff-Com: 0.328D+00 0.729D+00 + Coeff: -0.371D-03 0.529D-02 0.404D-02-0.232D-01-0.687D-01 0.255D-01 + Coeff: 0.328D+00 0.729D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.13D-08 MaxDP=3.49D-07 DE=-5.23D-12 OVMax= 7.40D-07 + + Cycle 14 Pass 1 IDiag 1: + E= -353.223870642173 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 2.39D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -353.223870642173 IErMin= 9 ErrMin= 2.39D-08 + ErrMax= 2.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-13 BMatP= 1.70D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.269D-03 0.283D-02 0.221D-02-0.422D-02-0.254D-01-0.431D-01 + Coeff-Com: -0.277D-02 0.260D+00 0.811D+00 + Coeff: -0.269D-03 0.283D-02 0.221D-02-0.422D-02-0.254D-01-0.431D-01 + Coeff: -0.277D-02 0.260D+00 0.811D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=4.26D-09 MaxDP=1.69D-07 DE=-1.59D-12 OVMax= 2.92D-07 + + SCF Done: E(RwB97XD) = -353.223870642 A.U. after 14 cycles + NFock= 14 Conv=0.43D-08 -V/T= 2.0044 + KE= 3.516797188493D+02 PE=-1.258351704822D+03 EE= 3.386251415113D+02 + Leave Link 502 at Mon Aug 5 14:34:15 2024, MaxMem= 4294967296 cpu: 208.9 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2444 LenP2D= 6482. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:34:16 2024, MaxMem= 4294967296 cpu: 14.4 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:34:16 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 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 Mon Aug 5 14:34:25 2024, MaxMem= 4294967296 cpu: 142.8 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.87485436D+00 1.17344030D+00-1.35754961D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.030517147 -0.006706617 -0.013026009 + 2 6 0.025937093 0.000818846 0.011081228 + 3 8 0.000314366 0.011059094 0.000111265 + 4 7 0.000409458 0.001259808 0.000172334 + 5 7 0.027253560 0.003855521 0.011637422 + 6 8 -0.031097212 -0.014312797 -0.013258008 + 7 1 0.007699882 0.004026144 0.003281768 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.031097212 RMS 0.014463970 + Leave Link 716 at Mon Aug 5 14:34:25 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.036692415 RMS 0.013424658 + Search for a local minimum. + Step number 8 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .13425D-01 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 2 3 4 1 6 + 7 8 5 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.34808 + R2 0.02970 0.52018 + R3 0.02517 0.02172 0.18988 + R4 0.03210 0.00945 0.01000 0.36919 + R5 -0.01368 -0.00564 -0.02851 -0.00930 0.48012 + R6 0.02601 -0.02297 0.02009 0.15787 -0.01799 + A1 0.07733 0.08182 0.06168 0.03327 -0.02080 + A2 0.10178 -0.00304 -0.02808 -0.01006 -0.02554 + A3 -0.05524 0.00599 0.04774 -0.01016 0.01218 + A4 -0.04654 -0.00295 -0.01966 0.02021 0.01336 + A5 0.09832 0.01435 -0.10399 0.11011 -0.01887 + A6 -0.05706 -0.00757 0.02623 0.01136 0.00616 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.76360 + A1 0.01281 0.41407 + A2 0.01430 0.12235 0.19879 + A3 -0.00872 -0.04635 -0.10030 0.11542 + A4 -0.00558 -0.07600 -0.09849 -0.01512 0.11361 + A5 0.12448 0.09952 -0.00389 -0.01144 0.01532 + A6 -0.02543 0.02556 0.02725 -0.01667 -0.01059 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.47070 + A6 0.02119 0.11793 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 + Use linear search instead of GDIIS. + Energy rises -- skip Quadratic/GDIIS search. + Quartic linear search produced a step of -0.99888. + Iteration 1 RMS(Cart)= 0.04542768 RMS(Int)= 0.00057216 + Iteration 2 RMS(Cart)= 0.00092108 RMS(Int)= 0.00000018 + Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000001 + ITry= 1 IFail=0 DXMaxC= 9.96D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T + ClnCor: largest displacement from symmetrization is 8.82D-09 for atom 5. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.20234 -0.03381 -0.02798 0.00000 -0.02798 2.17436 + R2 2.47079 -0.00670 -0.01829 0.00000 -0.01829 2.45250 + R3 2.70821 -0.00691 -0.03055 0.00000 -0.03055 2.67766 + R4 2.47729 -0.01068 -0.01049 0.00000 -0.01049 2.46680 + R5 1.92175 -0.00929 -0.02055 0.00000 -0.02055 1.90120 + R6 2.31025 -0.03669 -0.04783 0.00000 -0.04783 2.26243 + A1 2.05195 0.01332 0.03736 0.00000 0.03736 2.08931 + A2 2.25025 0.00748 0.01719 0.00000 0.01719 2.26743 + A3 1.92505 -0.00399 -0.00780 0.00000 -0.00780 1.91725 + A4 2.10789 -0.00349 -0.00939 0.00000 -0.00939 2.09850 + A5 2.05721 0.00222 0.01156 0.00000 0.01156 2.06877 + A6 3.34416 0.00385 -0.00111 0.00000 -0.00111 3.34306 + A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + 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 + Item Value Threshold Converged? + Maximum Force 0.036692 0.000015 NO + RMS Force 0.013425 0.000010 NO + Maximum Displacement 0.099608 0.000060 NO + RMS Displacement 0.045066 0.000040 NO + Predicted change in Energy=-3.093215D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:34:25 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226257 -0.515622 0.856010 + 2 6 0 1.175432 -0.651026 0.407274 + 3 8 0 0.042068 -1.058551 -0.076164 + 4 7 0 -0.925678 -0.110604 -0.491659 + 5 7 0 -0.881217 1.193912 -0.475381 + 6 8 0 0.104821 1.727289 -0.055159 + 7 1 0 -1.741681 -0.585397 -0.839347 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150623 0.000000 + 3 O 2.436063 1.297807 0.000000 + 4 N 3.451803 2.348361 1.416959 0.000000 + 5 N 3.788338 2.900462 2.466865 1.305375 0.000000 + 6 O 3.218908 2.648855 2.786626 2.151816 1.197226 + 7 H 4.315511 3.172998 1.997019 1.006070 2.009679 + 6 7 + 6 O 0.000000 + 7 H 3.061542 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 1.27D-02 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -2.259787 0.273294 0.000000 + 2 6 0 -1.152695 0.586793 0.000000 + 3 8 0 0.000000 1.183111 0.000000 + 4 7 0 1.189201 0.412675 0.000000 + 5 7 0 1.347762 -0.883034 0.000000 + 6 8 0 0.373187 -1.578413 0.000000 + 7 1 0 1.990438 1.021113 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6632565 3.2672870 2.2906508 + Leave Link 202 at Mon Aug 5 14:34:25 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.6858305301 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD 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=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + 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. + R6Disp: Grimme-D2 Dispersion energy= -0.0014826981 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.6843478321 Hartrees. + Leave Link 301 at Mon Aug 5 14:34:25 2024, MaxMem= 4294967296 cpu: 1.0 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6476. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.32D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + 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= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:34:25 2024, MaxMem= 4294967296 cpu: 3.8 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:34:25 2024, MaxMem= 4294967296 cpu: 0.7 + (Enter /usr/local/g09/l401.exe) + Lowest energy guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 -0.000005 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999989 0.000000 0.000000 0.004585 Ang= 0.53 deg. + Guess basis will be translated and rotated to current coordinates. + CkInt1: FT= 1.12D-03 + Max alpha theta= 1.271 degrees. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (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") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:34:25 2024, MaxMem= 4294967296 cpu: 4.4 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + An orbital has undefined symmetry, so N**3 symmetry is turned off. + + Cycle 1 Pass 0 IDiag 1: + E= -353.225930772735 + DIIS: error= 1.66D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225930772735 IErMin= 1 ErrMin= 1.66D-05 + ErrMax= 1.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.21D-08 BMatP= 9.21D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 15.416 Goal= None Shift= 0.000 + RMSDP=2.17D-06 MaxDP=4.53D-05 OVMax= 3.09D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 2 Pass 1 IDiag 1: + E= -353.225925888081 Delta-E= 0.000004884654 Rises=F Damp=F + DIIS: error= 1.58D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225925888081 IErMin= 1 ErrMin= 1.58D-05 + ErrMax= 1.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-08 BMatP= 8.29D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.17D-06 MaxDP=4.53D-05 DE= 4.88D-06 OVMax= 2.88D-05 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225925925604 Delta-E= -0.000000037524 Rises=F Damp=F + DIIS: error= 2.91D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225925925604 IErMin= 2 ErrMin= 2.91D-06 + ErrMax= 2.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-09 BMatP= 8.29D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.198D-01 0.102D+01 + Coeff: -0.198D-01 0.102D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.54D-07 MaxDP=7.53D-06 DE=-3.75D-08 OVMax= 1.43D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225925925612 Delta-E= -0.000000000007 Rises=F Damp=F + DIIS: error= 3.28D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.225925925612 IErMin= 2 ErrMin= 2.91D-06 + ErrMax= 3.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-09 BMatP= 1.43D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.280D-01 0.535D+00 0.493D+00 + Coeff: -0.280D-01 0.535D+00 0.493D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.10D-07 MaxDP=3.92D-06 DE=-7.16D-12 OVMax= 1.08D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225925926677 Delta-E= -0.000000001066 Rises=F Damp=F + DIIS: error= 1.01D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225925926677 IErMin= 4 ErrMin= 1.01D-06 + ErrMax= 1.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.67D-11 BMatP= 1.43D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.106D-01 0.146D+00 0.226D+00 0.638D+00 + Coeff: -0.106D-01 0.146D+00 0.226D+00 0.638D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=3.45D-08 MaxDP=1.23D-06 DE=-1.07D-09 OVMax= 2.89D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225925926737 Delta-E= -0.000000000060 Rises=F Damp=F + DIIS: error= 4.10D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225925926737 IErMin= 5 ErrMin= 4.10D-07 + ErrMax= 4.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-11 BMatP= 8.67D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.179D-02 0.525D-02 0.547D-01 0.344D+00 0.598D+00 + Coeff: -0.179D-02 0.525D-02 0.547D-01 0.344D+00 0.598D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.38D-08 MaxDP=4.92D-07 DE=-5.96D-11 OVMax= 1.09D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225925926742 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 6.96D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225925926742 IErMin= 6 ErrMin= 6.96D-08 + ErrMax= 6.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-12 BMatP= 1.63D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.897D-03-0.212D-01-0.128D-01 0.491D-01 0.262D+00 0.722D+00 + Coeff: 0.897D-03-0.212D-01-0.128D-01 0.491D-01 0.262D+00 0.722D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.47D-09 MaxDP=1.73D-07 DE=-4.77D-12 OVMax= 3.15D-07 + + SCF Done: E(RwB97XD) = -353.225925927 A.U. after 7 cycles + NFock= 7 Conv=0.55D-08 -V/T= 2.0037 + KE= 3.519147627560D+02 PE=-1.260184061525D+03 EE= 3.393590250099D+02 + Leave Link 502 at Mon Aug 5 14:34:36 2024, MaxMem= 4294967296 cpu: 170.2 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6476. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:34:37 2024, MaxMem= 4294967296 cpu: 14.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:34:37 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 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 Mon Aug 5 14:34:46 2024, MaxMem= 4294967296 cpu: 144.6 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83466483D+00 1.12208531D+00 3.41575626D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.000163699 -0.000093406 -0.000069754 + 2 6 0.000129011 0.000332229 0.000054434 + 3 8 0.000055232 -0.000308575 0.000024244 + 4 7 -0.000049511 0.000336797 -0.000021858 + 5 7 0.000167433 -0.000082654 0.000071717 + 6 8 -0.000195943 -0.000218101 -0.000083272 + 7 1 0.000057476 0.000033711 0.000024489 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000336797 RMS 0.000157893 + Leave Link 716 at Mon Aug 5 14:34:46 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000376646 RMS 0.000167501 + Search for a local minimum. + Step number 9 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .16750D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 2 3 4 1 6 + 7 8 5 9 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.40803 + R2 0.03084 0.52102 + R3 0.03232 0.02199 0.18904 + R4 0.04169 0.00905 0.00928 0.36918 + R5 -0.01689 -0.00470 -0.02839 -0.01065 0.48119 + R6 0.06783 -0.01832 0.02566 0.16416 -0.01455 + A1 0.11018 0.08027 0.06046 0.03865 -0.02295 + A2 0.12772 -0.00557 -0.03057 -0.00722 -0.02930 + A3 -0.06762 0.00740 0.04918 -0.01130 0.01424 + A4 -0.06010 -0.00183 -0.01861 0.01852 0.01506 + A5 0.12261 0.01162 -0.10664 0.11211 -0.02322 + A6 -0.06250 -0.00595 0.02797 0.01190 0.00884 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.80723 + A1 0.02071 0.41876 + A2 0.01756 0.13030 0.20755 + A3 -0.00951 -0.05034 -0.10462 0.11757 + A4 -0.00806 -0.07996 -0.10293 -0.01294 0.11587 + A5 0.12774 0.10987 0.00578 -0.01614 0.01035 + A6 -0.02455 0.01886 0.02249 -0.01442 -0.00807 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.48049 + A6 0.01733 0.11843 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 0 + Use linear search instead of GDIIS. + Eigenvalues --- -0.01395 -0.00607 0.04269 0.04537 0.10068 + Eigenvalues --- 0.11708 0.13129 0.23900 0.30575 0.42712 + Eigenvalues --- 0.48267 0.49772 0.60027 0.89865 1.48945 + Eigenvalue 1 is -1.39D-02 should be greater than 0.000000 Eigenvector: + D1 D2 D4 D3 A7 + 1 -0.83977 -0.41786 -0.30926 0.15006 0.04499 + R6 A2 R1 R3 A5 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalue 2 is -6.07D-03 should be greater than 0.000000 Eigenvector: + D2 D4 D3 D1 A7 + 1 -0.74392 0.51898 -0.40714 0.10676 0.00896 + R3 A1 R6 A6 R5 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + RFO step: Lambda=-1.39454725D-02 EMin=-1.39454696D-02 + I= 1 Eig= -1.39D-02 Dot1= 1.48D-12 + I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F + I= 2 Eig= -6.07D-03 Dot1= -3.05D-13 + I= 2 Stepn= -6.25D-02 RXN= 1.40D-01 EDone=F + Mixed 2 eigenvectors in step. Raw Step.Grad= 1.79D-12. + RFO eigenvector is Hessian eigenvector with negative curvature. + Taking step of 1.40D-01 in eigenvector direction(s). Step.Grad= 4.69D-05. + Quartic linear search produced a step of -0.00214. + Iteration 1 RMS(Cart)= 0.02653106 RMS(Int)= 0.00118647 + Iteration 2 RMS(Cart)= 0.00154565 RMS(Int)= 0.00065586 + Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00065586 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065586 + ITry= 1 IFail=0 DXMaxC= 6.18D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + ClnCor: largest displacement from symmetrization is 6.71D-02 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17436 -0.00019 0.00000 0.00000 -0.00046 2.17390 + R2 2.45250 0.00003 0.00000 0.00000 -0.00076 2.45174 + R3 2.67766 0.00007 0.00000 0.00000 -0.00289 2.67478 + R4 2.46680 -0.00030 0.00000 0.00000 -0.00022 2.46658 + R5 1.90120 -0.00007 0.00000 0.00000 -0.00090 1.90029 + R6 2.26243 -0.00028 0.00000 0.00000 -0.00106 2.26137 + A1 2.08931 -0.00038 0.00000 0.00000 0.00213 2.09144 + A2 2.26743 -0.00015 0.00000 0.00000 0.00023 2.26767 + A3 1.91725 0.00008 0.00000 0.00000 0.00052 1.91777 + A4 2.09850 0.00007 0.00000 0.00000 -0.00075 2.09775 + A5 2.06877 -0.00024 0.00000 0.00000 -0.00016 2.06861 + A6 3.34306 0.00018 0.00000 0.00000 0.00006 3.34312 + A7 3.14159 0.00000 0.00000 0.00506 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 -0.11164 0.00000 0.00000 + D2 -3.14159 0.00000 0.00000 -0.00574 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 0.04420 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 -0.07109 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.000377 0.000015 NO + RMS Force 0.000168 0.000010 NO + Maximum Displacement 0.003596 0.000060 NO + RMS Displacement 0.001545 0.000040 NO + Predicted change in Energy=-2.757789D-06 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:34:46 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226480 -0.517525 0.856109 + 2 6 0 1.175693 -0.651193 0.407386 + 3 8 0 0.042149 -1.056830 -0.076133 + 4 7 0 -0.925164 -0.110640 -0.491439 + 5 7 0 -0.881827 1.193802 -0.475642 + 6 8 0 0.103371 1.727753 -0.055779 + 7 1 0 -1.740701 -0.585367 -0.838929 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150380 0.000000 + 3 O 2.435411 1.297403 0.000000 + 4 N 3.451710 2.348123 1.415432 0.000000 + 5 N 3.789957 2.901229 2.465498 1.305257 0.000000 + 6 O 3.221863 2.650241 2.785329 2.151132 1.196663 + 7 H 4.314659 3.172221 1.995667 1.005592 2.008752 + 6 7 + 6 O 0.000000 + 7 H 3.060138 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 6.52D-06 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -2.260517 0.275165 0.000000 + 2 6 0 -1.153191 0.586938 0.000000 + 3 8 0 0.000000 1.181417 0.000000 + 4 7 0 1.188454 0.412636 0.000000 + 5 7 0 1.348205 -0.882808 0.000000 + 6 8 0 0.374618 -1.578605 0.000000 + 7 1 0 1.989203 1.020926 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6762087 3.2645261 2.2904480 + Leave Link 202 at Mon Aug 5 14:34:46 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.7397833288 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD 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=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + 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. + R6Disp: Grimme-D2 Dispersion energy= -0.0014822305 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.7383010983 Hartrees. + Leave Link 301 at Mon Aug 5 14:34:47 2024, MaxMem= 4294967296 cpu: 1.1 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.32D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + 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= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:34:47 2024, MaxMem= 4294967296 cpu: 3.6 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:34:47 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/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 0.000010 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (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") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:34:47 2024, MaxMem= 4294967296 cpu: 2.8 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -353.225918138590 + DIIS: error= 1.11D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225918138590 IErMin= 1 ErrMin= 1.11D-04 + ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-06 BMatP= 4.78D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.938 Goal= None Shift= 0.000 + RMSDP=9.38D-06 MaxDP=1.87D-04 OVMax= 5.17D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -353.225922655925 Delta-E= -0.000004517335 Rises=F Damp=F + DIIS: error= 2.13D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225922655925 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 4.78D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.590D-01 0.106D+01 + Coeff: -0.590D-01 0.106D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.80D-06 MaxDP=8.24D-05 DE=-4.52D-06 OVMax= 1.67D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225922874708 Delta-E= -0.000000218782 Rises=F Damp=F + DIIS: error= 2.28D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.225922874708 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-08 BMatP= 1.57D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.501D-01 0.428D+00 0.623D+00 + Coeff: -0.501D-01 0.428D+00 0.623D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.10D-06 MaxDP=3.46D-05 DE=-2.19D-07 OVMax= 9.32D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225922922377 Delta-E= -0.000000047669 Rises=F Damp=F + DIIS: error= 1.22D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225922922377 IErMin= 4 ErrMin= 1.22D-05 + ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-08 BMatP= 7.70D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.168D-01 0.536D-01 0.362D+00 0.601D+00 + Coeff: -0.168D-01 0.536D-01 0.362D+00 0.601D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=6.03D-07 MaxDP=1.44D-05 DE=-4.77D-08 OVMax= 4.51D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225922942675 Delta-E= -0.000000020298 Rises=F Damp=F + DIIS: error= 3.21D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225922942675 IErMin= 5 ErrMin= 3.21D-06 + ErrMax= 3.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-09 BMatP= 2.46D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.218D-02-0.583D-01 0.452D-01 0.256D+00 0.755D+00 + Coeff: 0.218D-02-0.583D-01 0.452D-01 0.256D+00 0.755D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.62D-07 MaxDP=1.00D-05 DE=-2.03D-08 OVMax= 1.67D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225922944807 Delta-E= -0.000000002132 Rises=F Damp=F + DIIS: error= 1.05D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225922944807 IErMin= 6 ErrMin= 1.05D-06 + ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-10 BMatP= 2.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.257D-02-0.335D-01-0.142D-01 0.654D-01 0.359D+00 0.620D+00 + Coeff: 0.257D-02-0.335D-01-0.142D-01 0.654D-01 0.359D+00 0.620D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=8.82D-08 MaxDP=3.93D-06 DE=-2.13D-09 OVMax= 5.21D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225922945092 Delta-E= -0.000000000285 Rises=F Damp=F + DIIS: error= 3.39D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.225922945092 IErMin= 7 ErrMin= 3.39D-07 + ErrMax= 3.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-11 BMatP= 2.86D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.414D-03 0.226D-04-0.121D-01-0.237D-01-0.334D-01 0.157D+00 + Coeff-Com: 0.912D+00 + Coeff: 0.414D-03 0.226D-04-0.121D-01-0.237D-01-0.334D-01 0.157D+00 + Coeff: 0.912D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.91D-08 MaxDP=1.85D-06 DE=-2.85D-10 OVMax= 4.74D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -353.225922945134 Delta-E= -0.000000000042 Rises=F Damp=F + DIIS: error= 1.70D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.225922945134 IErMin= 8 ErrMin= 1.70D-07 + ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-12 BMatP= 2.10D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.178D-03 0.424D-02-0.193D-02-0.153D-01-0.559D-01-0.361D-01 + Coeff-Com: 0.342D+00 0.763D+00 + Coeff: -0.178D-03 0.424D-02-0.193D-02-0.153D-01-0.559D-01-0.361D-01 + Coeff: 0.342D+00 0.763D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.05D-08 MaxDP=9.59D-07 DE=-4.21D-11 OVMax= 1.28D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -353.225922945141 Delta-E= -0.000000000007 Rises=F Damp=F + DIIS: error= 3.73D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -353.225922945141 IErMin= 9 ErrMin= 3.73D-08 + ErrMax= 3.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-13 BMatP= 4.09D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.898D-04 0.131D-02 0.733D-03-0.279D-02-0.132D-01-0.278D-01 + Coeff-Com: 0.325D-01 0.235D+00 0.775D+00 + Coeff: -0.898D-04 0.131D-02 0.733D-03-0.279D-02-0.132D-01-0.278D-01 + Coeff: 0.325D-01 0.235D+00 0.775D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=7.23D-09 MaxDP=1.79D-07 DE=-7.39D-12 OVMax= 5.74D-07 + + SCF Done: E(RwB97XD) = -353.225922945 A.U. after 9 cycles + NFock= 9 Conv=0.72D-08 -V/T= 2.0037 + KE= 3.519221583922D+02 PE=-1.260293675395D+03 EE= 3.394072929591D+02 + Leave Link 502 at Mon Aug 5 14:34:59 2024, MaxMem= 4294967296 cpu: 187.8 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:35:00 2024, MaxMem= 4294967296 cpu: 14.4 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:35:00 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 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 Mon Aug 5 14:35:09 2024, MaxMem= 4294967296 cpu: 143.3 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83304021D+00 1.12209283D+00-6.02198939D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000363664 0.000006522 0.000155380 + 2 6 -0.000166156 0.000513998 -0.000072070 + 3 8 0.000175623 -0.001048420 0.000077230 + 4 7 -0.000206480 0.000701256 -0.000089692 + 5 7 -0.000534937 -0.000163975 -0.000228237 + 6 8 0.000632330 0.000191928 0.000269795 + 7 1 -0.000264044 -0.000201310 -0.000112406 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001048420 RMS 0.000386027 + Leave Link 716 at Mon Aug 5 14:35:09 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000908725 RMS 0.000382594 + Search for a local minimum. + Step number 10 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .38259D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 2 3 4 1 6 + 7 8 5 9 10 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.37946 + R2 0.02840 0.52555 + R3 0.01417 0.03866 0.23897 + R4 0.03202 0.01488 0.02368 0.37276 + R5 -0.01457 -0.00035 -0.00979 -0.00304 0.48467 + R6 0.04182 -0.01438 0.03983 0.16615 -0.00889 + A1 0.06756 0.08678 0.05888 0.02826 -0.00988 + A2 0.09127 0.00542 -0.01641 -0.01041 -0.01201 + A3 -0.04871 0.00021 0.03698 -0.01139 0.00378 + A4 -0.04256 -0.00563 -0.02057 0.02179 0.00823 + A5 0.08998 0.02291 -0.09030 0.11077 -0.00588 + A6 -0.05633 -0.00931 0.02351 0.01155 0.00357 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.79003 + A1 0.01112 0.36171 + A2 0.01750 0.08082 0.16987 + A3 -0.01181 -0.02613 -0.08773 0.11058 + A4 -0.00568 -0.05469 -0.08214 -0.02285 0.10499 + A5 0.12933 0.06354 -0.02798 -0.00140 0.02938 + A6 -0.02650 0.03335 0.03265 -0.01891 -0.01374 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.45088 + A6 0.02577 0.11664 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.01395 -0.00607 0.04269 0.06988 0.10068 + Eigenvalues --- 0.11612 0.14260 0.23880 0.30898 0.38330 + Eigenvalues --- 0.46577 0.48696 0.58125 0.89476 1.41768 + Eigenvalue 1 is -1.39D-02 should be greater than 0.000000 Eigenvector: + D1 D2 D4 D3 A7 + 1 -0.83984 -0.41778 -0.30920 0.15000 0.04499 + A6 A4 R3 A1 R6 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalue 2 is -6.07D-03 should be greater than 0.000000 Eigenvector: + D2 D4 D3 D1 A7 + 1 -0.74406 0.51885 -0.40701 0.10691 0.00896 + R3 A6 A2 A5 A3 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Use linear search instead of GDIIS. + RFO step: Lambda=-1.39454723D-02 EMin=-1.39454693D-02 + I= 1 Eig= -1.39D-02 Dot1= -2.46D-11 + I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F + I= 2 Eig= -6.07D-03 Dot1= -1.80D-13 + I= 2 Stepn= -6.25D-02 RXN= 1.40D-01 EDone=F + Mixed 2 eigenvectors in step. Raw Step.Grad= -2.45D-11. + RFO eigenvector is Hessian eigenvector with negative curvature. + Taking step of 1.40D-01 in eigenvector direction(s). Step.Grad= 4.81D-05. + Skip linear search -- no minimum in search direction. + Iteration 1 RMS(Cart)= 0.02646633 RMS(Int)= 0.00118473 + Iteration 2 RMS(Cart)= 0.00154204 RMS(Int)= 0.00065577 + Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00065577 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065577 + ITry= 1 IFail=0 DXMaxC= 6.16D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + ClnCor: largest displacement from symmetrization is 6.69D-02 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17390 0.00039 0.00000 0.00000 -0.00046 2.17345 + R2 2.45174 0.00036 0.00000 0.00000 -0.00076 2.45098 + R3 2.67478 0.00066 0.00000 0.00000 -0.00288 2.67190 + R4 2.46658 0.00004 0.00000 0.00000 -0.00022 2.46636 + R5 1.90029 0.00035 0.00000 0.00000 -0.00091 1.89939 + R6 2.26137 0.00071 0.00000 0.00000 -0.00106 2.26031 + A1 2.09144 -0.00091 0.00000 0.00000 0.00213 2.09357 + A2 2.26767 -0.00038 0.00000 0.00000 0.00023 2.26790 + A3 1.91777 0.00016 0.00000 0.00000 0.00052 1.91829 + A4 2.09775 0.00022 0.00000 0.00000 -0.00075 2.09700 + A5 2.06861 -0.00031 0.00000 0.00000 -0.00016 2.06844 + A6 3.34312 0.00011 0.00000 0.00000 0.00006 3.34318 + A7 3.14159 0.00000 0.00000 0.00506 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 -0.11166 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 -0.00572 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 0.04419 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 -0.07108 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.000909 0.000015 NO + RMS Force 0.000383 0.000010 NO + Maximum Displacement 0.003585 0.000060 NO + RMS Displacement 0.001541 0.000040 NO + Predicted change in Energy=-7.938906D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:35:09 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226701 -0.519422 0.856207 + 2 6 0 1.175953 -0.651358 0.407497 + 3 8 0 0.042230 -1.055111 -0.076102 + 4 7 0 -0.924651 -0.110676 -0.491220 + 5 7 0 -0.882435 1.193691 -0.475901 + 6 8 0 0.101925 1.728213 -0.056398 + 7 1 0 -1.739722 -0.585335 -0.838510 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150138 0.000000 + 3 O 2.434764 1.297002 0.000000 + 4 N 3.451616 2.347886 1.413910 0.000000 + 5 N 3.791569 2.901993 2.464134 1.305139 0.000000 + 6 O 3.224807 2.651621 2.784034 2.150451 1.196103 + 7 H 4.313806 3.171444 1.994319 1.005113 2.007824 + 6 7 + 6 O 0.000000 + 7 H 3.058736 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 7.50D-06 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -2.261243 0.277032 0.000000 + 2 6 0 -1.153684 0.587082 0.000000 + 3 8 0 0.000000 1.179726 0.000000 + 4 7 0 1.187709 0.412597 0.000000 + 5 7 0 1.348645 -0.882582 0.000000 + 6 8 0 0.376045 -1.578795 0.000000 + 7 1 0 1.987972 1.020736 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6891717 3.2617767 2.2902456 + Leave Link 202 at Mon Aug 5 14:35:09 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.7936708451 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD 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=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + 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. + R6Disp: Grimme-D2 Dispersion energy= -0.0014817605 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.7921890846 Hartrees. + Leave Link 301 at Mon Aug 5 14:35:09 2024, MaxMem= 4294967296 cpu: 0.9 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.31D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + 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= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:35:09 2024, MaxMem= 4294967296 cpu: 3.9 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:35:10 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/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 0.000011 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (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") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:35:10 2024, MaxMem= 4294967296 cpu: 2.9 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -353.225910206273 + DIIS: error= 1.10D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225910206273 IErMin= 1 ErrMin= 1.10D-04 + ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-06 BMatP= 4.77D-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= 0.938 Goal= None Shift= 0.000 + RMSDP=9.37D-06 MaxDP=1.88D-04 OVMax= 5.16D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -353.225914708988 Delta-E= -0.000004502715 Rises=F Damp=F + DIIS: error= 2.13D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225914708988 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 4.77D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.588D-01 0.106D+01 + Coeff: -0.588D-01 0.106D+01 + Gap= 0.358 Goal= None Shift= 0.000 + RMSDP=2.80D-06 MaxDP=8.23D-05 DE=-4.50D-06 OVMax= 1.67D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225914926438 Delta-E= -0.000000217450 Rises=F Damp=F + DIIS: error= 2.29D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.225914926438 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.75D-08 BMatP= 1.57D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.501D-01 0.429D+00 0.621D+00 + Coeff: -0.501D-01 0.429D+00 0.621D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.10D-06 MaxDP=3.46D-05 DE=-2.17D-07 OVMax= 9.35D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225914974458 Delta-E= -0.000000048020 Rises=F Damp=F + DIIS: error= 1.21D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225914974458 IErMin= 4 ErrMin= 1.21D-05 + ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-08 BMatP= 7.75D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.168D-01 0.538D-01 0.361D+00 0.602D+00 + Coeff: -0.168D-01 0.538D-01 0.361D+00 0.602D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=6.02D-07 MaxDP=1.44D-05 DE=-4.80D-08 OVMax= 4.50D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225914994662 Delta-E= -0.000000020205 Rises=F Damp=F + DIIS: error= 3.21D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225914994662 IErMin= 5 ErrMin= 3.21D-06 + ErrMax= 3.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-09 BMatP= 2.45D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.216D-02-0.582D-01 0.451D-01 0.257D+00 0.754D+00 + Coeff: 0.216D-02-0.582D-01 0.451D-01 0.257D+00 0.754D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.61D-07 MaxDP=9.95D-06 DE=-2.02D-08 OVMax= 1.66D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225914996790 Delta-E= -0.000000002128 Rises=F Damp=F + DIIS: error= 1.04D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225914996790 IErMin= 6 ErrMin= 1.04D-06 + ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-10 BMatP= 2.04D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.256D-02-0.335D-01-0.141D-01 0.654D-01 0.359D+00 0.621D+00 + Coeff: 0.256D-02-0.335D-01-0.141D-01 0.654D-01 0.359D+00 0.621D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=8.80D-08 MaxDP=3.93D-06 DE=-2.13D-09 OVMax= 5.19D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225914997065 Delta-E= -0.000000000275 Rises=F Damp=F + DIIS: error= 3.38D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.225914997065 IErMin= 7 ErrMin= 3.38D-07 + ErrMax= 3.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-11 BMatP= 2.84D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.416D-03-0.287D-04-0.121D-01-0.236D-01-0.328D-01 0.157D+00 + Coeff-Com: 0.911D+00 + Coeff: 0.416D-03-0.287D-04-0.121D-01-0.236D-01-0.328D-01 0.157D+00 + Coeff: 0.911D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.88D-08 MaxDP=1.83D-06 DE=-2.75D-10 OVMax= 4.70D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -353.225914997103 Delta-E= -0.000000000038 Rises=F Damp=F + DIIS: error= 1.68D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.225914997103 IErMin= 8 ErrMin= 1.68D-07 + ErrMax= 1.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-12 BMatP= 2.09D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.177D-03 0.421D-02-0.190D-02-0.152D-01-0.555D-01-0.360D-01 + Coeff-Com: 0.340D+00 0.764D+00 + Coeff: -0.177D-03 0.421D-02-0.190D-02-0.152D-01-0.555D-01-0.360D-01 + Coeff: 0.340D+00 0.764D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.03D-08 MaxDP=9.55D-07 DE=-3.77D-11 OVMax= 1.27D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -353.225914997117 Delta-E= -0.000000000014 Rises=F Damp=F + DIIS: error= 3.61D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -353.225914997117 IErMin= 9 ErrMin= 3.61D-08 + ErrMax= 3.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-13 BMatP= 4.02D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.886D-04 0.128D-02 0.736D-03-0.273D-02-0.129D-01-0.276D-01 + Coeff-Com: 0.309D-01 0.231D+00 0.779D+00 + Coeff: -0.886D-04 0.128D-02 0.736D-03-0.273D-02-0.129D-01-0.276D-01 + Coeff: 0.309D-01 0.231D+00 0.779D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=7.20D-09 MaxDP=1.79D-07 DE=-1.41D-11 OVMax= 5.71D-07 + + SCF Done: E(RwB97XD) = -353.225914997 A.U. after 9 cycles + NFock= 9 Conv=0.72D-08 -V/T= 2.0037 + KE= 3.519295490162D+02 PE=-1.260403154507D+03 EE= 3.394555014092D+02 + Leave Link 502 at Mon Aug 5 14:35:22 2024, MaxMem= 4294967296 cpu: 195.0 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:35:23 2024, MaxMem= 4294967296 cpu: 14.4 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:35:23 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 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 Mon Aug 5 14:35:32 2024, MaxMem= 4294967296 cpu: 144.4 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83142044D+00 1.12209587D+00-9.77424283D-17 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000887858 0.000104056 0.000379165 + 2 6 -0.000458545 0.000695340 -0.000197387 + 3 8 0.000300922 -0.001789268 0.000132315 + 4 7 -0.000364361 0.001070807 -0.000157925 + 5 7 -0.001237901 -0.000247575 -0.000528439 + 6 8 0.001459763 0.000604525 0.000622497 + 7 1 -0.000587736 -0.000437885 -0.000250227 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001789268 RMS 0.000744698 + Leave Link 716 at Mon Aug 5 14:35:32 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001696149 RMS 0.000742079 + Search for a local minimum. + Step number 11 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .74208D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 2 3 4 1 6 + 7 8 5 10 11 + 9 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.40365 + R2 0.02998 0.52532 + R3 0.03284 0.03738 0.23304 + R4 0.03939 0.01474 0.02482 0.37362 + R5 -0.01714 -0.00041 -0.01082 -0.00372 0.48496 + R6 0.05373 -0.01365 0.04771 0.16914 -0.00996 + A1 0.10200 0.08546 0.05595 0.03206 -0.01250 + A2 0.12391 0.00398 -0.01951 -0.00704 -0.01464 + A3 -0.06667 0.00112 0.03934 -0.01313 0.00522 + A4 -0.05724 -0.00510 -0.01983 0.02017 0.00942 + A5 0.11975 0.02173 -0.09185 0.11399 -0.00833 + A6 -0.06250 -0.00919 0.02227 0.01079 0.00423 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.79737 + A1 0.02630 0.36961 + A2 0.03102 0.08777 0.17599 + A3 -0.01910 -0.02908 -0.09028 0.11151 + A4 -0.01191 -0.05868 -0.08570 -0.02122 0.10693 + A5 0.14148 0.07134 -0.02096 -0.00459 0.02555 + A6 -0.02862 0.02972 0.02927 -0.01710 -0.01217 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.45853 + A6 0.02257 0.11739 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 0 0 0 + Use linear search instead of GDIIS. + Skip linear search -- no minimum in search direction. + Steepest descent instead of Quadratic search. + Steepest descent step scaled to max of 0.05000. + Iteration 1 RMS(Cart)= 0.04740960 RMS(Int)= 0.00053262 + Iteration 2 RMS(Cart)= 0.00156247 RMS(Int)= 0.00000066 + Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000001 + ITry= 1 IFail=0 DXMaxC= 1.08D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T + ClnCor: largest displacement from symmetrization is 1.53D-08 for atom 4. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17345 0.00097 0.00000 0.02852 0.02852 2.20197 + R2 2.45098 0.00068 0.00000 0.02011 0.02011 2.47109 + R3 2.67190 0.00126 0.00000 0.03704 0.03704 2.70894 + R4 2.46636 0.00037 0.00000 0.01088 0.01088 2.47723 + R5 1.89939 0.00077 0.00000 0.02265 0.02265 1.92204 + R6 2.26031 0.00170 0.00000 0.05000 0.05000 2.31031 + A1 2.09357 -0.00144 0.00000 -0.04233 -0.04233 2.05124 + A2 2.26790 -0.00061 0.00000 -0.01789 -0.01789 2.25001 + A3 1.91829 0.00023 0.00000 0.00682 0.00682 1.92511 + A4 2.09700 0.00038 0.00000 0.01108 0.01108 2.10807 + A5 2.06844 -0.00039 0.00000 -0.01146 -0.01146 2.05698 + A6 3.34318 0.00004 0.00000 0.00111 0.00111 3.34429 + A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + 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 + Item Value Threshold Converged? + Maximum Force 0.001696 0.000015 NO + RMS Force 0.000742 0.000010 NO + Maximum Displacement 0.108282 0.000060 NO + RMS Displacement 0.048609 0.000040 NO + Predicted change in Energy=-2.029629D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:35:32 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.222945 -0.462121 0.854483 + 2 6 0 1.163093 -0.634490 0.401967 + 3 8 0 0.033672 -1.084317 -0.079697 + 4 7 0 -0.939779 -0.118584 -0.497667 + 5 7 0 -0.866539 1.189953 -0.469101 + 6 8 0 0.157498 1.695382 -0.032583 + 7 1 0 -1.770891 -0.585821 -0.851828 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.165233 0.000000 + 3 O 2.460231 1.307646 0.000000 + 4 N 3.456755 2.344690 1.433508 0.000000 + 5 N 3.745148 2.864744 2.476755 1.310896 0.000000 + 6 O 3.115731 2.574561 2.782854 2.170436 1.222562 + 7 H 4.344827 3.191024 2.025124 1.017097 2.029213 + 6 7 + 6 O 0.000000 + 7 H 3.097375 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 1.27D-02 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -2.243740 0.200188 0.000000 + 2 6 0 -1.136002 0.561692 0.000000 + 3 8 0 0.000000 1.209331 0.000000 + 4 7 0 1.205159 0.433099 0.000000 + 5 7 0 1.345158 -0.870300 0.000000 + 6 8 0 0.331451 -1.553714 0.000000 + 7 1 0 2.018363 1.043989 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.3928260 3.3740228 2.3167004 + Leave Link 202 at Mon Aug 5 14:35:32 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 214.8347557958 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD 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=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + 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. + R6Disp: Grimme-D2 Dispersion energy= -0.0014708627 Hartrees. + Nuclear repulsion after empirical dispersion term = 214.8332849331 Hartrees. + Leave Link 301 at Mon Aug 5 14:35:32 2024, MaxMem= 4294967296 cpu: 1.0 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2444 LenP2D= 6483. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.65D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + 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= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:35:33 2024, MaxMem= 4294967296 cpu: 3.7 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:35:33 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999989 0.000000 0.000000 -0.004624 Ang= -0.53 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (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") + The electronic state of the initial guess is 1-A'. + Generating alternative initial guess. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 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= -340.410320330472 + Leave Link 401 at Mon Aug 5 14:35:33 2024, MaxMem= 4294967296 cpu: 6.6 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -353.220422962005 + DIIS: error= 3.05D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.220422962005 IErMin= 1 ErrMin= 3.05D-03 + ErrMax= 3.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-03 BMatP= 3.70D-03 + IDIUse=3 WtCom= 9.69D-01 WtEn= 3.05D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.938 Goal= None Shift= 0.000 + GapD= 0.938 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.62D-04 MaxDP=5.69D-03 OVMax= 1.22D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -353.223685366418 Delta-E= -0.003262404413 Rises=F Damp=F + DIIS: error= 5.34D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.223685366418 IErMin= 2 ErrMin= 5.34D-04 + ErrMax= 5.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-04 BMatP= 3.70D-03 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.34D-03 + Coeff-Com: -0.405D-01 0.104D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.403D-01 0.104D+01 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=7.90D-05 MaxDP=2.34D-03 DE=-3.26D-03 OVMax= 3.79D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -353.223855467092 Delta-E= -0.000170100674 Rises=F Damp=F + DIIS: error= 3.38D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.223855467092 IErMin= 3 ErrMin= 3.38D-04 + ErrMax= 3.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-05 BMatP= 1.24D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.38D-03 + Coeff-Com: -0.392D-01 0.247D+00 0.793D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.391D-01 0.246D+00 0.793D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=2.10D-05 MaxDP=4.20D-04 DE=-1.70D-04 OVMax= 1.26D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -353.223874258252 Delta-E= -0.000018791161 Rises=F Damp=F + DIIS: error= 1.59D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.223874258252 IErMin= 4 ErrMin= 1.59D-04 + ErrMax= 1.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-06 BMatP= 2.10D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 + Coeff-Com: -0.968D-02 0.131D-01 0.272D+00 0.725D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.966D-02 0.131D-01 0.271D+00 0.725D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.07D-05 MaxDP=2.58D-04 DE=-1.88D-05 OVMax= 7.41D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -353.223876266368 Delta-E= -0.000002008116 Rises=F Damp=F + DIIS: error= 1.56D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.223876266368 IErMin= 5 ErrMin= 1.56D-04 + ErrMax= 1.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-06 BMatP= 3.60D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.56D-03 + Coeff-Com: 0.248D-02-0.500D-01-0.142D-02 0.488D+00 0.561D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.274D+00 0.726D+00 + Coeff: 0.247D-02-0.499D-01-0.142D-02 0.487D+00 0.562D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=5.27D-06 MaxDP=1.60D-04 DE=-2.01D-06 OVMax= 3.66D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -353.223859073399 Delta-E= 0.000017192969 Rises=F Damp=F + DIIS: error= 3.59D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.223859073399 IErMin= 1 ErrMin= 3.59D-05 + ErrMax= 3.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-07 BMatP= 4.46D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=5.27D-06 MaxDP=1.60D-04 DE= 1.72D-05 OVMax= 2.33D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -353.223859444711 Delta-E= -0.000000371311 Rises=F Damp=F + DIIS: error= 3.57D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.223859444711 IErMin= 2 ErrMin= 3.57D-05 + ErrMax= 3.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.53D-08 BMatP= 4.46D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.150D+00 0.850D+00 + Coeff: 0.150D+00 0.850D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=2.27D-06 MaxDP=5.89D-05 DE=-3.71D-07 OVMax= 1.29D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -353.223859424334 Delta-E= 0.000000020377 Rises=F Damp=F + DIIS: error= 3.86D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -353.223859444711 IErMin= 2 ErrMin= 3.57D-05 + ErrMax= 3.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 8.53D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.704D-01 0.577D+00 0.494D+00 + Coeff: -0.704D-01 0.577D+00 0.494D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=9.57D-07 MaxDP=3.26D-05 DE= 2.04D-08 OVMax= 9.73D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -353.223859520172 Delta-E= -0.000000095838 Rises=F Damp=F + DIIS: error= 3.88D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.223859520172 IErMin= 4 ErrMin= 3.88D-06 + ErrMax= 3.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-09 BMatP= 8.53D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.359D-01 0.220D+00 0.209D+00 0.607D+00 + Coeff: -0.359D-01 0.220D+00 0.209D+00 0.607D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.71D-07 MaxDP=6.14D-06 DE=-9.58D-08 OVMax= 1.21D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -353.223859521616 Delta-E= -0.000000001445 Rises=F Damp=F + DIIS: error= 1.14D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.223859521616 IErMin= 5 ErrMin= 1.14D-06 + ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-10 BMatP= 1.88D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.299D-02-0.560D-01-0.404D-01 0.237D+00 0.857D+00 + Coeff: 0.299D-02-0.560D-01-0.404D-01 0.237D+00 0.857D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.32D-07 MaxDP=3.64D-06 DE=-1.44D-09 OVMax= 8.32D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -353.223859522011 Delta-E= -0.000000000395 Rises=F Damp=F + DIIS: error= 4.64D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.223859522011 IErMin= 6 ErrMin= 4.64D-07 + ErrMax= 4.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-11 BMatP= 2.96D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.425D-02-0.399D-01-0.327D-01 0.173D-01 0.307D+00 0.744D+00 + Coeff: 0.425D-02-0.399D-01-0.327D-01 0.173D-01 0.307D+00 0.744D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=4.15D-08 MaxDP=1.14D-06 DE=-3.95D-10 OVMax= 3.20D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -353.223859522057 Delta-E= -0.000000000045 Rises=F Damp=F + DIIS: error= 1.87D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.223859522057 IErMin= 7 ErrMin= 1.87D-07 + ErrMax= 1.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-11 BMatP= 3.25D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.185D-02-0.128D-01-0.109D-01-0.289D-01 0.362D-01 0.428D+00 + Coeff-Com: 0.586D+00 + Coeff: 0.185D-02-0.128D-01-0.109D-01-0.289D-01 0.362D-01 0.428D+00 + Coeff: 0.586D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=2.09D-08 MaxDP=5.55D-07 DE=-4.54D-11 OVMax= 1.46D-06 + + Cycle 13 Pass 1 IDiag 1: + E= -353.223859522065 Delta-E= -0.000000000008 Rises=F Damp=F + DIIS: error= 1.10D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.223859522065 IErMin= 8 ErrMin= 1.10D-07 + ErrMax= 1.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-12 BMatP= 1.28D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.360D-03 0.509D-02 0.414D-02-0.214D-01-0.702D-01 0.273D-01 + Coeff-Com: 0.272D+00 0.784D+00 + Coeff: -0.360D-03 0.509D-02 0.414D-02-0.214D-01-0.702D-01 0.273D-01 + Coeff: 0.272D+00 0.784D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.25D-08 MaxDP=3.73D-07 DE=-8.07D-12 OVMax= 8.47D-07 + + Cycle 14 Pass 1 IDiag 1: + E= -353.223859522071 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 3.03D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -353.223859522071 IErMin= 9 ErrMin= 3.03D-08 + ErrMax= 3.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-13 BMatP= 1.56D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.288D-03 0.302D-02 0.243D-02-0.455D-02-0.288D-01-0.402D-01 + Coeff-Com: -0.303D-02 0.286D+00 0.785D+00 + Coeff: -0.288D-03 0.302D-02 0.243D-02-0.455D-02-0.288D-01-0.402D-01 + Coeff: -0.303D-02 0.286D+00 0.785D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=4.45D-09 MaxDP=1.85D-07 DE=-6.37D-12 OVMax= 2.96D-07 + + SCF Done: E(RwB97XD) = -353.223859522 A.U. after 14 cycles + NFock= 14 Conv=0.44D-08 -V/T= 2.0044 + KE= 3.516797744297D+02 PE=-1.258373719084D+03 EE= 3.386368001988D+02 + Leave Link 502 at Mon Aug 5 14:35:47 2024, MaxMem= 4294967296 cpu: 222.4 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2444 LenP2D= 6483. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:35:48 2024, MaxMem= 4294967296 cpu: 14.4 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:35:48 2024, MaxMem= 4294967296 cpu: 0.4 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 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 Mon Aug 5 14:35:57 2024, MaxMem= 4294967296 cpu: 145.3 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.87546249D+00 1.17320019D+00-2.62334919D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.030137538 -0.006676742 -0.012863864 + 2 6 0.025517181 0.000678060 0.010902093 + 3 8 0.000280495 0.011283524 0.000096324 + 4 7 0.000379020 0.001074486 0.000159715 + 5 7 0.027312021 0.003801002 0.011662516 + 6 8 -0.031157553 -0.014237993 -0.013283948 + 7 1 0.007806374 0.004077664 0.003327164 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.031157553 RMS 0.014396631 + Leave Link 716 at Mon Aug 5 14:35:57 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.036721702 RMS 0.013402253 + Search for a local minimum. + Step number 12 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .13402D-01 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 2 3 4 1 6 + 7 8 5 10 11 + 12 9 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.41282 + R2 0.02073 0.52192 + R3 0.00820 0.02729 0.21191 + R4 0.03009 0.00934 0.01095 0.36593 + R5 -0.02647 -0.00339 -0.02216 -0.00914 0.48310 + R6 0.03244 -0.02699 0.00778 0.14969 -0.02188 + A1 0.09158 0.07841 0.05550 0.02579 -0.02475 + A2 0.11189 -0.00416 -0.02556 -0.01533 -0.02711 + A3 -0.05933 0.00575 0.04320 -0.00832 0.01218 + A4 -0.05257 -0.00159 -0.01764 0.02365 0.01493 + A5 0.10816 0.01336 -0.10108 0.10492 -0.02030 + A6 -0.06082 -0.00676 0.02724 0.01380 0.00706 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.75233 + A1 -0.00050 0.40370 + A2 0.00053 0.11354 0.19417 + A3 -0.00158 -0.04271 -0.09974 0.11640 + A4 0.00105 -0.07083 -0.09443 -0.01666 0.11109 + A5 0.11070 0.09062 -0.00842 -0.01096 0.01939 + A6 -0.02051 0.02977 0.03038 -0.01782 -0.01257 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.46625 + A6 0.02428 0.11648 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 + Use linear search instead of GDIIS. + Energy rises -- skip Quadratic/GDIIS search. + Quartic linear search produced a step of -0.99989. + Iteration 1 RMS(Cart)= 0.04609917 RMS(Int)= 0.00059090 + Iteration 2 RMS(Cart)= 0.00094560 RMS(Int)= 0.00000019 + Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 1.01D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T + ClnCor: largest displacement from symmetrization is 1.54D-08 for atom 4. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.20197 -0.03340 -0.02761 0.00000 -0.02761 2.17436 + R2 2.47109 -0.00679 -0.01859 0.00000 -0.01859 2.45250 + R3 2.70894 -0.00705 -0.03127 0.00000 -0.03127 2.67767 + R4 2.47723 -0.01066 -0.01043 0.00000 -0.01043 2.46680 + R5 1.92204 -0.00941 -0.02084 0.00000 -0.02084 1.90120 + R6 2.31031 -0.03672 -0.04787 0.00000 -0.04787 2.26243 + A1 2.05124 0.01357 0.03807 0.00000 0.03807 2.08931 + A2 2.25001 0.00760 0.01743 0.00000 0.01743 2.26743 + A3 1.92511 -0.00406 -0.00786 0.00000 -0.00786 1.91725 + A4 2.10807 -0.00354 -0.00957 0.00000 -0.00957 2.09850 + A5 2.05698 0.00239 0.01179 0.00000 0.01179 2.06877 + A6 3.34429 0.00389 -0.00124 0.00000 -0.00124 3.34306 + A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + 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 + Item Value Threshold Converged? + Maximum Force 0.036722 0.000015 NO + RMS Force 0.013402 0.000010 NO + Maximum Displacement 0.101113 0.000060 NO + RMS Displacement 0.045729 0.000040 NO + Predicted change in Energy=-3.044964D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:35:57 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226255 -0.515628 0.856008 + 2 6 0 1.175427 -0.651030 0.407272 + 3 8 0 0.042062 -1.058555 -0.076166 + 4 7 0 -0.925680 -0.110600 -0.491660 + 5 7 0 -0.881210 1.193916 -0.475378 + 6 8 0 0.104835 1.727285 -0.055153 + 7 1 0 -1.741687 -0.585388 -0.839350 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150624 0.000000 + 3 O 2.436066 1.297808 0.000000 + 4 N 3.451804 2.348360 1.416961 0.000000 + 5 N 3.788334 2.900458 2.466866 1.305376 0.000000 + 6 O 3.218897 2.648847 2.786626 2.151818 1.197229 + 7 H 4.315515 3.173000 1.997022 1.006071 2.009681 + 6 7 + 6 O 0.000000 + 7 H 3.061546 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 1.27D-02 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -2.259785 0.273286 0.000000 + 2 6 0 -1.152694 0.586790 0.000000 + 3 8 0 0.000000 1.183114 0.000000 + 4 7 0 1.189203 0.412677 0.000000 + 5 7 0 1.347762 -0.883033 0.000000 + 6 8 0 0.373182 -1.578411 0.000000 + 7 1 0 1.990441 1.021116 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6632240 3.2672987 2.2906536 + Leave Link 202 at Mon Aug 5 14:35:57 2024, MaxMem= 4294967296 cpu: 0.7 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.6857275116 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD 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=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + 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. + R6Disp: Grimme-D2 Dispersion energy= -0.0014826971 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.6842448145 Hartrees. + Leave Link 301 at Mon Aug 5 14:35:57 2024, MaxMem= 4294967296 cpu: 0.9 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6476. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.32D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + 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= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:35:58 2024, MaxMem= 4294967296 cpu: 3.6 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:35:58 2024, MaxMem= 4294967296 cpu: 0.7 + (Enter /usr/local/g09/l401.exe) + Lowest energy guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999989 0.000000 0.000000 0.004599 Ang= 0.53 deg. + Guess basis will be translated and rotated to current coordinates. + CkInt1: FT= 1.12D-04 + Max alpha theta= 1.286 degrees. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (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") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:35:58 2024, MaxMem= 4294967296 cpu: 4.3 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + An orbital has undefined symmetry, so N**3 symmetry is turned off. + + Cycle 1 Pass 0 IDiag 1: + E= -353.225930772692 + DIIS: error= 1.66D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225930772692 IErMin= 1 ErrMin= 1.66D-05 + ErrMax= 1.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.21D-08 BMatP= 9.21D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 15.412 Goal= None Shift= 0.000 + RMSDP=2.18D-06 MaxDP=4.52D-05 OVMax= 3.10D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 2 Pass 1 IDiag 1: + E= -353.225925888250 Delta-E= 0.000004884441 Rises=F Damp=F + DIIS: error= 1.58D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225925888250 IErMin= 1 ErrMin= 1.58D-05 + ErrMax= 1.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-08 BMatP= 8.29D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.18D-06 MaxDP=4.52D-05 DE= 4.88D-06 OVMax= 2.89D-05 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225925925773 Delta-E= -0.000000037522 Rises=F Damp=F + DIIS: error= 2.90D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225925925773 IErMin= 2 ErrMin= 2.90D-06 + ErrMax= 2.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-09 BMatP= 8.29D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.188D-01 0.102D+01 + Coeff: -0.188D-01 0.102D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.55D-07 MaxDP=7.52D-06 DE=-3.75D-08 OVMax= 1.44D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225925925754 Delta-E= 0.000000000019 Rises=F Damp=F + DIIS: error= 3.21D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -353.225925925773 IErMin= 2 ErrMin= 2.90D-06 + ErrMax= 3.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-09 BMatP= 1.47D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.280D-01 0.537D+00 0.491D+00 + Coeff: -0.280D-01 0.537D+00 0.491D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.12D-07 MaxDP=3.90D-06 DE= 1.91D-11 OVMax= 1.08D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225925926865 Delta-E= -0.000000001111 Rises=F Damp=F + DIIS: error= 9.67D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225925926865 IErMin= 4 ErrMin= 9.67D-07 + ErrMax= 9.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.93D-11 BMatP= 1.47D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.108D-01 0.149D+00 0.226D+00 0.636D+00 + Coeff: -0.108D-01 0.149D+00 0.226D+00 0.636D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=3.50D-08 MaxDP=1.18D-06 DE=-1.11D-09 OVMax= 2.90D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225925926929 Delta-E= -0.000000000064 Rises=F Damp=F + DIIS: error= 4.08D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225925926929 IErMin= 5 ErrMin= 4.08D-07 + ErrMax= 4.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-11 BMatP= 8.93D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.185D-02 0.613D-02 0.546D-01 0.342D+00 0.599D+00 + Coeff: -0.185D-02 0.613D-02 0.546D-01 0.342D+00 0.599D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.41D-08 MaxDP=4.93D-07 DE=-6.42D-11 OVMax= 1.12D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225925926938 Delta-E= -0.000000000009 Rises=F Damp=F + DIIS: error= 6.95D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225925926938 IErMin= 6 ErrMin= 6.95D-08 + ErrMax= 6.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-12 BMatP= 1.66D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.895D-03-0.212D-01-0.127D-01 0.475D-01 0.261D+00 0.725D+00 + Coeff: 0.895D-03-0.212D-01-0.127D-01 0.475D-01 0.261D+00 0.725D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.52D-09 MaxDP=1.78D-07 DE=-9.09D-12 OVMax= 3.15D-07 + + SCF Done: E(RwB97XD) = -353.225925927 A.U. after 7 cycles + NFock= 7 Conv=0.55D-08 -V/T= 2.0037 + KE= 3.519147351015D+02 PE=-1.260183842481D+03 EE= 3.393589366380D+02 + Leave Link 502 at Mon Aug 5 14:36:10 2024, MaxMem= 4294967296 cpu: 184.1 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6476. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:36:11 2024, MaxMem= 4294967296 cpu: 14.6 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:36:11 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 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 Mon Aug 5 14:36:20 2024, MaxMem= 4294967296 cpu: 145.2 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83466912D+00 1.12209143D+00-1.84711683D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.000167262 -0.000094035 -0.000071275 + 2 6 0.000131989 0.000332167 0.000055706 + 3 8 0.000055259 -0.000307266 0.000024253 + 4 7 -0.000049458 0.000336866 -0.000021836 + 5 7 0.000170767 -0.000081959 0.000073140 + 6 8 -0.000199668 -0.000219961 -0.000084859 + 7 1 0.000058372 0.000034188 0.000024871 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000336866 RMS 0.000158728 + Leave Link 716 at Mon Aug 5 14:36:20 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000375169 RMS 0.000168067 + Search for a local minimum. + Step number 13 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .16807D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 2 3 4 1 6 + 7 8 5 10 11 + 12 13 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.43170 + R2 0.01988 0.52198 + R3 0.01157 0.02745 0.21444 + R4 0.03169 0.00906 0.01099 0.36508 + R5 -0.02882 -0.00327 -0.02235 -0.00951 0.48340 + R6 0.03388 -0.02778 0.00636 0.14738 -0.02261 + A1 0.09960 0.07760 0.05643 0.02436 -0.02609 + A2 0.12090 -0.00480 -0.02376 -0.01617 -0.02842 + A3 -0.06455 0.00600 0.04181 -0.00813 0.01285 + A4 -0.05635 -0.00120 -0.01806 0.02431 0.01557 + A5 0.11708 0.01274 -0.09926 0.10414 -0.02158 + A6 -0.06330 -0.00646 0.02717 0.01427 0.00751 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.74693 + A1 -0.00519 0.40252 + A2 -0.00312 0.11389 0.19599 + A3 -0.00008 -0.04358 -0.10137 0.11763 + A4 0.00320 -0.07031 -0.09462 -0.01625 0.11087 + A5 0.10725 0.09112 -0.00651 -0.01263 0.01914 + A6 -0.01912 0.03018 0.03039 -0.01764 -0.01275 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.46824 + A6 0.02424 0.11635 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 + Use linear search instead of GDIIS. + Eigenvalues --- -0.01395 -0.00607 0.04269 0.06512 0.10068 + Eigenvalues --- 0.11560 0.13710 0.23855 0.30973 0.41677 + Eigenvalues --- 0.47663 0.49190 0.59291 0.84197 1.48884 + Eigenvalue 1 is -1.39D-02 should be greater than 0.000000 Eigenvector: + D1 D2 D4 D3 A7 + 1 0.83977 0.41786 0.30926 -0.15006 -0.04499 + R3 A6 A2 A5 A3 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalue 2 is -6.07D-03 should be greater than 0.000000 Eigenvector: + D2 D4 D3 D1 A7 + 1 -0.74392 0.51898 -0.40714 0.10676 0.00896 + A6 A2 A4 A5 R4 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + RFO step: Lambda=-1.39454725D-02 EMin=-1.39454696D-02 + I= 1 Eig= -1.39D-02 Dot1= 1.59D-11 + I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F + I= 2 Eig= -6.07D-03 Dot1= -3.37D-11 + I= 2 Stepn= 6.25D-02 RXN= 1.40D-01 EDone=F + Mixed 2 eigenvectors in step. Raw Step.Grad= -1.78D-11. + RFO eigenvector is Hessian eigenvector with negative curvature. + Taking step of 1.40D-01 in eigenvector direction(s). Step.Grad= 4.16D-05. + Skip linear search -- no minimum in search direction. + Iteration 1 RMS(Cart)= 0.02653124 RMS(Int)= 0.00118648 + Iteration 2 RMS(Cart)= 0.00154575 RMS(Int)= 0.00065586 + Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00065586 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065586 + ITry= 1 IFail=0 DXMaxC= 6.17D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + ClnCor: largest displacement from symmetrization is 6.71D-02 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17436 -0.00019 0.00000 0.00000 -0.00046 2.17391 + R2 2.45250 0.00003 0.00000 0.00000 -0.00076 2.45174 + R3 2.67767 0.00007 0.00000 0.00000 -0.00289 2.67478 + R4 2.46680 -0.00030 0.00000 0.00000 -0.00022 2.46658 + R5 1.90120 -0.00007 0.00000 0.00000 -0.00090 1.90030 + R6 2.26243 -0.00029 0.00000 0.00000 -0.00106 2.26137 + A1 2.08931 -0.00038 0.00000 0.00000 0.00213 2.09144 + A2 2.26743 -0.00015 0.00000 0.00000 0.00023 2.26767 + A3 1.91725 0.00008 0.00000 0.00000 0.00052 1.91777 + A4 2.09850 0.00007 0.00000 0.00000 -0.00075 2.09775 + A5 2.06877 -0.00023 0.00000 0.00000 -0.00016 2.06860 + A6 3.34306 0.00018 0.00000 0.00000 0.00006 3.34312 + A7 3.14159 0.00000 0.00000 -0.00506 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 0.11164 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00574 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 -0.04420 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 0.07109 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.000375 0.000015 NO + RMS Force 0.000168 0.000010 NO + Maximum Displacement 0.003595 0.000060 NO + RMS Displacement 0.001545 0.000040 NO + Predicted change in Energy=-2.801591D-06 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:36:20 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226477 -0.517530 0.856108 + 2 6 0 1.175689 -0.651197 0.407384 + 3 8 0 0.042143 -1.056833 -0.076135 + 4 7 0 -0.925166 -0.110636 -0.491440 + 5 7 0 -0.881820 1.193806 -0.475639 + 6 8 0 0.103385 1.727748 -0.055773 + 7 1 0 -1.740707 -0.585358 -0.838931 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150381 0.000000 + 3 O 2.435414 1.297404 0.000000 + 4 N 3.451710 2.348123 1.415434 0.000000 + 5 N 3.789952 2.901225 2.465499 1.305258 0.000000 + 6 O 3.221851 2.650232 2.785329 2.151135 1.196666 + 7 H 4.314662 3.172223 1.995670 1.005593 2.008754 + 6 7 + 6 O 0.000000 + 7 H 3.060143 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 6.46D-06 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -2.260515 0.275156 0.000000 + 2 6 0 -1.153189 0.586935 0.000000 + 3 8 0 0.000000 1.181420 0.000000 + 4 7 0 1.188456 0.412639 0.000000 + 5 7 0 1.348204 -0.882807 0.000000 + 6 8 0 0.374614 -1.578602 0.000000 + 7 1 0 1.989206 1.020929 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6761743 3.2645383 2.2904509 + Leave Link 202 at Mon Aug 5 14:36:20 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.7396748045 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD 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=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + 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. + R6Disp: Grimme-D2 Dispersion energy= -0.0014822295 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.7381925750 Hartrees. + Leave Link 301 at Mon Aug 5 14:36:20 2024, MaxMem= 4294967296 cpu: 1.1 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.32D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + 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= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:36:20 2024, MaxMem= 4294967296 cpu: 3.6 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:36:20 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/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 0.000010 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (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") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:36:21 2024, MaxMem= 4294967296 cpu: 2.9 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -353.225918154839 + DIIS: error= 1.11D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225918154839 IErMin= 1 ErrMin= 1.11D-04 + ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-06 BMatP= 4.78D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.938 Goal= None Shift= 0.000 + RMSDP=9.38D-06 MaxDP=1.87D-04 OVMax= 5.17D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -353.225922671069 Delta-E= -0.000004516230 Rises=F Damp=F + DIIS: error= 2.13D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225922671069 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 4.78D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.590D-01 0.106D+01 + Coeff: -0.590D-01 0.106D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.80D-06 MaxDP=8.24D-05 DE=-4.52D-06 OVMax= 1.67D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225922889818 Delta-E= -0.000000218750 Rises=F Damp=F + DIIS: error= 2.28D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.225922889818 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-08 BMatP= 1.57D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.501D-01 0.428D+00 0.623D+00 + Coeff: -0.501D-01 0.428D+00 0.623D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.10D-06 MaxDP=3.46D-05 DE=-2.19D-07 OVMax= 9.32D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225922937470 Delta-E= -0.000000047652 Rises=F Damp=F + DIIS: error= 1.21D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225922937470 IErMin= 4 ErrMin= 1.21D-05 + ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-08 BMatP= 7.70D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.168D-01 0.536D-01 0.362D+00 0.601D+00 + Coeff: -0.168D-01 0.536D-01 0.362D+00 0.601D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=6.02D-07 MaxDP=1.44D-05 DE=-4.77D-08 OVMax= 4.51D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225922957762 Delta-E= -0.000000020291 Rises=F Damp=F + DIIS: error= 3.21D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225922957762 IErMin= 5 ErrMin= 3.21D-06 + ErrMax= 3.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-09 BMatP= 2.46D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.218D-02-0.583D-01 0.452D-01 0.256D+00 0.755D+00 + Coeff: 0.218D-02-0.583D-01 0.452D-01 0.256D+00 0.755D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.62D-07 MaxDP=9.99D-06 DE=-2.03D-08 OVMax= 1.67D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225922959893 Delta-E= -0.000000002131 Rises=F Damp=F + DIIS: error= 1.05D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225922959893 IErMin= 6 ErrMin= 1.05D-06 + ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-10 BMatP= 2.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.257D-02-0.335D-01-0.142D-01 0.654D-01 0.359D+00 0.620D+00 + Coeff: 0.257D-02-0.335D-01-0.142D-01 0.654D-01 0.359D+00 0.620D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=8.82D-08 MaxDP=3.93D-06 DE=-2.13D-09 OVMax= 5.21D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225922960167 Delta-E= -0.000000000274 Rises=F Damp=F + DIIS: error= 3.39D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.225922960167 IErMin= 7 ErrMin= 3.39D-07 + ErrMax= 3.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-11 BMatP= 2.86D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.414D-03 0.223D-04-0.121D-01-0.237D-01-0.334D-01 0.157D+00 + Coeff-Com: 0.912D+00 + Coeff: 0.414D-03 0.223D-04-0.121D-01-0.237D-01-0.334D-01 0.157D+00 + Coeff: 0.912D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.91D-08 MaxDP=1.85D-06 DE=-2.74D-10 OVMax= 4.74D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -353.225922960214 Delta-E= -0.000000000047 Rises=F Damp=F + DIIS: error= 1.70D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.225922960214 IErMin= 8 ErrMin= 1.70D-07 + ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-12 BMatP= 2.10D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.178D-03 0.424D-02-0.193D-02-0.153D-01-0.559D-01-0.361D-01 + Coeff-Com: 0.342D+00 0.763D+00 + Coeff: -0.178D-03 0.424D-02-0.193D-02-0.153D-01-0.559D-01-0.361D-01 + Coeff: 0.342D+00 0.763D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.05D-08 MaxDP=9.59D-07 DE=-4.71D-11 OVMax= 1.28D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -353.225922960217 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 3.73D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -353.225922960217 IErMin= 9 ErrMin= 3.73D-08 + ErrMax= 3.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-13 BMatP= 4.09D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.898D-04 0.131D-02 0.733D-03-0.280D-02-0.132D-01-0.279D-01 + Coeff-Com: 0.326D-01 0.235D+00 0.774D+00 + Coeff: -0.898D-04 0.131D-02 0.733D-03-0.280D-02-0.132D-01-0.279D-01 + Coeff: 0.326D-01 0.235D+00 0.774D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=7.23D-09 MaxDP=1.79D-07 DE=-3.18D-12 OVMax= 5.74D-07 + + SCF Done: E(RwB97XD) = -353.225922960 A.U. after 9 cycles + NFock= 9 Conv=0.72D-08 -V/T= 2.0037 + KE= 3.519221295596D+02 PE=-1.260293444919D+03 EE= 3.394071998240D+02 + Leave Link 502 at Mon Aug 5 14:36:33 2024, MaxMem= 4294967296 cpu: 201.8 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:36:34 2024, MaxMem= 4294967296 cpu: 14.3 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:36:34 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 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 Mon Aug 5 14:36:43 2024, MaxMem= 4294967296 cpu: 140.5 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83304469D+00 1.12209930D+00-6.06537505D-17 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000359967 0.000005872 0.000153802 + 2 6 -0.000163073 0.000513935 -0.000070753 + 3 8 0.000175645 -0.001047052 0.000077237 + 4 7 -0.000206429 0.000701333 -0.000089670 + 5 7 -0.000531457 -0.000163251 -0.000226752 + 6 8 0.000628445 0.000189965 0.000268139 + 7 1 -0.000263097 -0.000200802 -0.000112003 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001047052 RMS 0.000384842 + Leave Link 716 at Mon Aug 5 14:36:43 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000907196 RMS 0.000381339 + Search for a local minimum. + Step number 14 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .38134D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 2 3 4 1 6 + 7 8 5 11 12 + 9 13 14 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.39520 + R2 0.02524 0.52559 + R3 0.01271 0.03912 0.25037 + R4 0.02527 0.01407 0.02335 0.36790 + R5 -0.01848 -0.00024 -0.01092 -0.00359 0.48513 + R6 0.02264 -0.01705 0.02905 0.15263 -0.00931 + A1 0.05741 0.08553 0.06835 0.01958 -0.01219 + A2 0.08615 0.00446 -0.00498 -0.01698 -0.01456 + A3 -0.04800 0.00052 0.02934 -0.00897 0.00524 + A4 -0.03815 -0.00498 -0.02436 0.02596 0.00932 + A5 0.08520 0.02183 -0.08030 0.10400 -0.00837 + A6 -0.05371 -0.00864 0.02306 0.01483 0.00427 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.76060 + A1 -0.02205 0.35526 + A2 -0.01135 0.08005 0.17429 + A3 0.00178 -0.02907 -0.09323 0.11514 + A4 0.00957 -0.05098 -0.08106 -0.02191 0.10297 + A5 0.10126 0.06128 -0.02518 -0.00590 0.03108 + A6 -0.01672 0.03841 0.03600 -0.01983 -0.01617 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.45222 + A6 0.02929 0.11463 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.01395 -0.00607 0.04269 0.07943 0.10068 + Eigenvalues --- 0.11536 0.14830 0.23813 0.30682 0.38950 + Eigenvalues --- 0.47041 0.48752 0.58725 0.85350 1.42309 + Eigenvalue 1 is -1.39D-02 should be greater than 0.000000 Eigenvector: + D1 D2 D4 D3 A7 + 1 -0.83984 -0.41778 -0.30920 0.15000 0.04499 + A6 A2 A4 A1 R6 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalue 2 is -6.07D-03 should be greater than 0.000000 Eigenvector: + D2 D4 D3 D1 A7 + 1 -0.74406 0.51885 -0.40701 0.10691 0.00896 + A6 A2 A5 R3 A4 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Use linear search instead of GDIIS. + RFO step: Lambda=-1.39454723D-02 EMin=-1.39454693D-02 + I= 1 Eig= -1.39D-02 Dot1= -3.23D-11 + I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F + I= 2 Eig= -6.07D-03 Dot1= -2.80D-11 + I= 2 Stepn= -6.25D-02 RXN= 1.40D-01 EDone=F + Mixed 2 eigenvectors in step. Raw Step.Grad= -4.22D-12. + RFO eigenvector is Hessian eigenvector with negative curvature. + Taking step of 1.40D-01 in eigenvector direction(s). Step.Grad= 6.04D-05. + Skip linear search -- no minimum in search direction. + Iteration 1 RMS(Cart)= 0.02646651 RMS(Int)= 0.00118473 + Iteration 2 RMS(Cart)= 0.00154204 RMS(Int)= 0.00065577 + Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00065577 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065577 + ITry= 1 IFail=0 DXMaxC= 6.16D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + ClnCor: largest displacement from symmetrization is 6.69D-02 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17391 0.00039 0.00000 0.00000 -0.00046 2.17345 + R2 2.45174 0.00036 0.00000 0.00000 -0.00076 2.45098 + R3 2.67478 0.00066 0.00000 0.00000 -0.00288 2.67191 + R4 2.46658 0.00003 0.00000 0.00000 -0.00022 2.46636 + R5 1.90030 0.00035 0.00000 0.00000 -0.00091 1.89939 + R6 2.26137 0.00070 0.00000 0.00000 -0.00106 2.26031 + A1 2.09144 -0.00091 0.00000 0.00000 0.00213 2.09356 + A2 2.26767 -0.00038 0.00000 0.00000 0.00023 2.26790 + A3 1.91777 0.00016 0.00000 0.00000 0.00052 1.91829 + A4 2.09775 0.00022 0.00000 0.00000 -0.00075 2.09700 + A5 2.06860 -0.00031 0.00000 0.00000 -0.00016 2.06844 + A6 3.34312 0.00011 0.00000 0.00000 0.00006 3.34318 + A7 3.14159 0.00000 0.00000 0.00506 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 -0.11166 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 -0.00572 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 0.04419 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 -0.07108 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.000907 0.000015 NO + RMS Force 0.000381 0.000010 NO + Maximum Displacement 0.003586 0.000060 NO + RMS Displacement 0.001541 0.000040 NO + Predicted change in Energy=-7.924074D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:36:43 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226698 -0.519428 0.856206 + 2 6 0 1.175949 -0.651363 0.407495 + 3 8 0 0.042224 -1.055115 -0.076104 + 4 7 0 -0.924653 -0.110672 -0.491221 + 5 7 0 -0.882428 1.193695 -0.475898 + 6 8 0 0.101939 1.728209 -0.056392 + 7 1 0 -1.739728 -0.585326 -0.838513 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150140 0.000000 + 3 O 2.434767 1.297003 0.000000 + 4 N 3.451617 2.347886 1.413912 0.000000 + 5 N 3.791564 2.901989 2.464135 1.305140 0.000000 + 6 O 3.224795 2.651612 2.784034 2.150453 1.196106 + 7 H 4.313810 3.171446 1.994322 1.005114 2.007826 + 6 7 + 6 O 0.000000 + 7 H 3.058740 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 7.52D-06 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -2.261242 0.277023 0.000000 + 2 6 0 -1.153682 0.587079 0.000000 + 3 8 0 0.000000 1.179729 0.000000 + 4 7 0 1.187711 0.412599 0.000000 + 5 7 0 1.348645 -0.882581 0.000000 + 6 8 0 0.376040 -1.578792 0.000000 + 7 1 0 1.987975 1.020738 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6891373 3.2617887 2.2902484 + Leave Link 202 at Mon Aug 5 14:36:43 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.7935611626 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD 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=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + 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. + R6Disp: Grimme-D2 Dispersion energy= -0.0014817595 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.7920794031 Hartrees. + Leave Link 301 at Mon Aug 5 14:36:43 2024, MaxMem= 4294967296 cpu: 1.0 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.31D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + 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= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:36:44 2024, MaxMem= 4294967296 cpu: 3.7 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:36:44 2024, MaxMem= 4294967296 cpu: 0.7 + (Enter /usr/local/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 0.000011 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (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") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:36:44 2024, MaxMem= 4294967296 cpu: 3.0 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -353.225910236111 + DIIS: error= 1.10D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225910236111 IErMin= 1 ErrMin= 1.10D-04 + ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-06 BMatP= 4.77D-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= 0.938 Goal= None Shift= 0.000 + RMSDP=9.37D-06 MaxDP=1.88D-04 OVMax= 5.16D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -353.225914738889 Delta-E= -0.000004502778 Rises=F Damp=F + DIIS: error= 2.13D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225914738889 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 4.77D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.588D-01 0.106D+01 + Coeff: -0.588D-01 0.106D+01 + Gap= 0.358 Goal= None Shift= 0.000 + RMSDP=2.80D-06 MaxDP=8.23D-05 DE=-4.50D-06 OVMax= 1.67D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225914956343 Delta-E= -0.000000217454 Rises=F Damp=F + DIIS: error= 2.29D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.225914956343 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.75D-08 BMatP= 1.57D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.501D-01 0.429D+00 0.621D+00 + Coeff: -0.501D-01 0.429D+00 0.621D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.10D-06 MaxDP=3.46D-05 DE=-2.17D-07 OVMax= 9.35D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225915004357 Delta-E= -0.000000048014 Rises=F Damp=F + DIIS: error= 1.21D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225915004357 IErMin= 4 ErrMin= 1.21D-05 + ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-08 BMatP= 7.75D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.168D-01 0.538D-01 0.361D+00 0.602D+00 + Coeff: -0.168D-01 0.538D-01 0.361D+00 0.602D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=6.02D-07 MaxDP=1.44D-05 DE=-4.80D-08 OVMax= 4.50D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225915024576 Delta-E= -0.000000020219 Rises=F Damp=F + DIIS: error= 3.21D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225915024576 IErMin= 5 ErrMin= 3.21D-06 + ErrMax= 3.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-09 BMatP= 2.45D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.216D-02-0.582D-01 0.451D-01 0.257D+00 0.754D+00 + Coeff: 0.216D-02-0.582D-01 0.451D-01 0.257D+00 0.754D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.61D-07 MaxDP=9.95D-06 DE=-2.02D-08 OVMax= 1.66D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225915026684 Delta-E= -0.000000002108 Rises=F Damp=F + DIIS: error= 1.04D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225915026684 IErMin= 6 ErrMin= 1.04D-06 + ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-10 BMatP= 2.04D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.256D-02-0.335D-01-0.141D-01 0.654D-01 0.359D+00 0.621D+00 + Coeff: 0.256D-02-0.335D-01-0.141D-01 0.654D-01 0.359D+00 0.621D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=8.80D-08 MaxDP=3.93D-06 DE=-2.11D-09 OVMax= 5.19D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225915026973 Delta-E= -0.000000000289 Rises=F Damp=F + DIIS: error= 3.38D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.225915026973 IErMin= 7 ErrMin= 3.38D-07 + ErrMax= 3.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-11 BMatP= 2.84D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.416D-03-0.286D-04-0.121D-01-0.236D-01-0.328D-01 0.157D+00 + Coeff-Com: 0.911D+00 + Coeff: 0.416D-03-0.286D-04-0.121D-01-0.236D-01-0.328D-01 0.157D+00 + Coeff: 0.911D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.88D-08 MaxDP=1.83D-06 DE=-2.89D-10 OVMax= 4.70D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -353.225915027009 Delta-E= -0.000000000036 Rises=F Damp=F + DIIS: error= 1.68D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.225915027009 IErMin= 8 ErrMin= 1.68D-07 + ErrMax= 1.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-12 BMatP= 2.09D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.177D-03 0.421D-02-0.190D-02-0.152D-01-0.555D-01-0.360D-01 + Coeff-Com: 0.340D+00 0.764D+00 + Coeff: -0.177D-03 0.421D-02-0.190D-02-0.152D-01-0.555D-01-0.360D-01 + Coeff: 0.340D+00 0.764D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.03D-08 MaxDP=9.55D-07 DE=-3.62D-11 OVMax= 1.27D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -353.225915027019 Delta-E= -0.000000000009 Rises=F Damp=F + DIIS: error= 3.61D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -353.225915027019 IErMin= 9 ErrMin= 3.61D-08 + ErrMax= 3.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-13 BMatP= 4.02D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.886D-04 0.128D-02 0.736D-03-0.273D-02-0.129D-01-0.276D-01 + Coeff-Com: 0.309D-01 0.231D+00 0.779D+00 + Coeff: -0.886D-04 0.128D-02 0.736D-03-0.273D-02-0.129D-01-0.276D-01 + Coeff: 0.309D-01 0.231D+00 0.779D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=7.20D-09 MaxDP=1.79D-07 DE=-9.21D-12 OVMax= 5.71D-07 + + SCF Done: E(RwB97XD) = -353.225915027 A.U. after 9 cycles + NFock= 9 Conv=0.72D-08 -V/T= 2.0037 + KE= 3.519295202260D+02 PE=-1.260402921774D+03 EE= 3.394554071182D+02 + Leave Link 502 at Mon Aug 5 14:36:56 2024, MaxMem= 4294967296 cpu: 192.3 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:36:57 2024, MaxMem= 4294967296 cpu: 14.4 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:36:57 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 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 Mon Aug 5 14:37:06 2024, MaxMem= 4294967296 cpu: 141.6 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83142492D+00 1.12210229D+00-1.38557236D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000884185 0.000103417 0.000377597 + 2 6 -0.000455489 0.000695274 -0.000196081 + 3 8 0.000300929 -0.001787895 0.000132316 + 4 7 -0.000364307 0.001070865 -0.000157902 + 5 7 -0.001234421 -0.000246837 -0.000526954 + 6 8 0.001455887 0.000602545 0.000620845 + 7 1 -0.000586784 -0.000437368 -0.000249821 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001787895 RMS 0.000743286 + Leave Link 716 at Mon Aug 5 14:37:06 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001691494 RMS 0.000740656 + Search for a local minimum. + Step number 15 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .74066D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 2 3 4 1 6 + 7 8 5 10 11 + 12 14 15 13 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.42388 + R2 0.02562 0.52542 + R3 0.02642 0.03817 0.24624 + R4 0.03231 0.01370 0.02361 0.36832 + R5 -0.02140 -0.00025 -0.01175 -0.00431 0.48544 + R6 0.03258 -0.01709 0.03391 0.15419 -0.01040 + A1 0.08491 0.08408 0.06552 0.02142 -0.01461 + A2 0.11346 0.00291 -0.00793 -0.01516 -0.01705 + A3 -0.06295 0.00140 0.03130 -0.00994 0.00659 + A4 -0.05051 -0.00432 -0.02337 0.02510 0.01045 + A5 0.11120 0.02046 -0.08218 0.10593 -0.01076 + A6 -0.06055 -0.00830 0.02273 0.01425 0.00500 + A7 -0.00001 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.76267 + A1 -0.01390 0.35863 + A2 -0.00327 0.08360 0.17786 + A3 -0.00278 -0.03070 -0.09481 0.11576 + A4 0.00605 -0.05290 -0.08305 -0.02096 0.10400 + A5 0.10890 0.06577 -0.02068 -0.00804 0.02872 + A6 -0.01836 0.03614 0.03372 -0.01862 -0.01510 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.45750 + A6 0.02696 0.11537 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Use linear search instead of GDIIS. + Skip linear search -- no minimum in search direction. + Steepest descent instead of Quadratic search. + Steepest descent step scaled to max of 0.05000. + Iteration 1 RMS(Cart)= 0.04747303 RMS(Int)= 0.00053440 + Iteration 2 RMS(Cart)= 0.00156637 RMS(Int)= 0.00000066 + Iteration 3 RMS(Cart)= 0.00000077 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=T + ClnCor: largest displacement from symmetrization is 7.02D-09 for atom 5. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17345 0.00096 0.00000 0.02848 0.02848 2.20193 + R2 2.45098 0.00068 0.00000 0.02014 0.02014 2.47112 + R3 2.67191 0.00126 0.00000 0.03711 0.03711 2.70902 + R4 2.46636 0.00037 0.00000 0.01087 0.01087 2.47723 + R5 1.89939 0.00077 0.00000 0.02268 0.02268 1.92207 + R6 2.26031 0.00169 0.00000 0.05000 0.05000 2.31031 + A1 2.09356 -0.00143 0.00000 -0.04240 -0.04240 2.05116 + A2 2.26790 -0.00061 0.00000 -0.01792 -0.01792 2.24998 + A3 1.91829 0.00023 0.00000 0.00682 0.00682 1.92511 + A4 2.09700 0.00038 0.00000 0.01110 0.01110 2.10809 + A5 2.06844 -0.00039 0.00000 -0.01149 -0.01149 2.05695 + A6 3.34318 0.00004 0.00000 0.00112 0.00112 3.34431 + A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + 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 + Item Value Threshold Converged? + Maximum Force 0.001691 0.000015 NO + RMS Force 0.000741 0.000010 NO + Maximum Displacement 0.108433 0.000060 NO + RMS Displacement 0.048676 0.000040 NO + Predicted change in Energy=-2.069655D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:37:06 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.222906 -0.462047 0.854466 + 2 6 0 1.163079 -0.634461 0.401961 + 3 8 0 0.033666 -1.084362 -0.079700 + 4 7 0 -0.939794 -0.118580 -0.497674 + 5 7 0 -0.866499 1.189950 -0.469084 + 6 8 0 0.157574 1.695302 -0.032551 + 7 1 0 -1.770931 -0.585800 -0.851845 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.165213 0.000000 + 3 O 2.460227 1.307663 0.000000 + 4 N 3.456722 2.344686 1.433549 0.000000 + 5 N 3.745037 2.864678 2.476775 1.310893 0.000000 + 6 O 3.115534 2.574420 2.782824 2.170420 1.222565 + 7 H 4.344830 3.191052 2.025177 1.017114 2.029235 + 6 7 + 6 O 0.000000 + 7 H 3.097386 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 1.27D-02 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -2.243678 0.200103 0.000000 + 2 6 0 -1.135977 0.561654 0.000000 + 3 8 0 0.000000 1.209372 0.000000 + 4 7 0 1.205183 0.433101 0.000000 + 5 7 0 1.345130 -0.870301 0.000000 + 6 8 0 0.331376 -1.553651 0.000000 + 7 1 0 2.018412 1.043984 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.3926566 3.3742376 2.3167851 + Leave Link 202 at Mon Aug 5 14:37:06 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 214.8358509020 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD 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=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + 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. + R6Disp: Grimme-D2 Dispersion energy= -0.0014708379 Hartrees. + Nuclear repulsion after empirical dispersion term = 214.8343800641 Hartrees. + Leave Link 301 at Mon Aug 5 14:37:06 2024, MaxMem= 4294967296 cpu: 1.0 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2444 LenP2D= 6483. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.65D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + 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= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:37:06 2024, MaxMem= 4294967296 cpu: 3.5 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:37:07 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999989 0.000000 0.000000 -0.004625 Ang= -0.53 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (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") + The electronic state of the initial guess is 1-A'. + Generating alternative initial guess. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 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= -340.410325256512 + Leave Link 401 at Mon Aug 5 14:37:07 2024, MaxMem= 4294967296 cpu: 7.0 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -353.220413785535 + DIIS: error= 3.06D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.220413785535 IErMin= 1 ErrMin= 3.06D-03 + ErrMax= 3.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-03 BMatP= 3.71D-03 + IDIUse=3 WtCom= 9.69D-01 WtEn= 3.06D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.938 Goal= None Shift= 0.000 + GapD= 0.938 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.63D-04 MaxDP=5.69D-03 OVMax= 1.22D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -353.223683786119 Delta-E= -0.003270000584 Rises=F Damp=F + DIIS: error= 5.35D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.223683786119 IErMin= 2 ErrMin= 5.35D-04 + ErrMax= 5.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-04 BMatP= 3.71D-03 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.35D-03 + Coeff-Com: -0.407D-01 0.104D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.405D-01 0.104D+01 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=7.90D-05 MaxDP=2.34D-03 DE=-3.27D-03 OVMax= 3.79D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -353.223854234699 Delta-E= -0.000170448580 Rises=F Damp=F + DIIS: error= 3.39D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.223854234699 IErMin= 3 ErrMin= 3.39D-04 + ErrMax= 3.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-05 BMatP= 1.24D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.39D-03 + Coeff-Com: -0.392D-01 0.247D+00 0.792D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.391D-01 0.246D+00 0.793D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=2.10D-05 MaxDP=4.18D-04 DE=-1.70D-04 OVMax= 1.26D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -353.223873038290 Delta-E= -0.000018803592 Rises=F Damp=F + DIIS: error= 1.60D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.223873038290 IErMin= 4 ErrMin= 1.60D-04 + ErrMax= 1.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-06 BMatP= 2.10D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03 + Coeff-Com: -0.972D-02 0.134D-01 0.273D+00 0.724D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.971D-02 0.134D-01 0.272D+00 0.724D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.07D-05 MaxDP=2.59D-04 DE=-1.88D-05 OVMax= 7.42D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -353.223875064359 Delta-E= -0.000002026069 Rises=F Damp=F + DIIS: error= 1.57D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.223875064359 IErMin= 5 ErrMin= 1.57D-04 + ErrMax= 1.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-06 BMatP= 3.63D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.57D-03 + Coeff-Com: 0.248D-02-0.500D-01-0.122D-02 0.487D+00 0.562D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.273D+00 0.727D+00 + Coeff: 0.248D-02-0.499D-01-0.121D-02 0.486D+00 0.562D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=5.29D-06 MaxDP=1.61D-04 DE=-2.03D-06 OVMax= 3.67D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -353.223857800607 Delta-E= 0.000017263752 Rises=F Damp=F + DIIS: error= 3.60D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.223857800607 IErMin= 1 ErrMin= 3.60D-05 + ErrMax= 3.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-07 BMatP= 4.49D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=5.29D-06 MaxDP=1.61D-04 DE= 1.73D-05 OVMax= 2.35D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -353.223858173714 Delta-E= -0.000000373108 Rises=F Damp=F + DIIS: error= 3.61D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.223858173714 IErMin= 1 ErrMin= 3.60D-05 + ErrMax= 3.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.67D-08 BMatP= 4.49D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.152D+00 0.848D+00 + Coeff: 0.152D+00 0.848D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=2.28D-06 MaxDP=5.96D-05 DE=-3.73D-07 OVMax= 1.30D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -353.223858153476 Delta-E= 0.000000020239 Rises=F Damp=F + DIIS: error= 3.89D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -353.223858173714 IErMin= 1 ErrMin= 3.60D-05 + ErrMax= 3.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 8.67D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.704D-01 0.576D+00 0.495D+00 + Coeff: -0.704D-01 0.576D+00 0.495D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=9.64D-07 MaxDP=3.29D-05 DE= 2.02D-08 OVMax= 9.83D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -353.223858250403 Delta-E= -0.000000096928 Rises=F Damp=F + DIIS: error= 3.93D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.223858250403 IErMin= 4 ErrMin= 3.93D-06 + ErrMax= 3.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-09 BMatP= 8.67D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.361D-01 0.221D+00 0.211D+00 0.605D+00 + Coeff: -0.361D-01 0.221D+00 0.211D+00 0.605D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.72D-07 MaxDP=6.21D-06 DE=-9.69D-08 OVMax= 1.22D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -353.223858251872 Delta-E= -0.000000001469 Rises=F Damp=F + DIIS: error= 1.14D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.223858251872 IErMin= 5 ErrMin= 1.14D-06 + ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-10 BMatP= 1.92D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.297D-02-0.557D-01-0.405D-01 0.235D+00 0.858D+00 + Coeff: 0.297D-02-0.557D-01-0.405D-01 0.235D+00 0.858D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.33D-07 MaxDP=3.67D-06 DE=-1.47D-09 OVMax= 8.41D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -353.223858252273 Delta-E= -0.000000000401 Rises=F Damp=F + DIIS: error= 4.62D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.223858252273 IErMin= 6 ErrMin= 4.62D-07 + ErrMax= 4.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-11 BMatP= 2.98D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.426D-02-0.400D-01-0.330D-01 0.176D-01 0.310D+00 0.742D+00 + Coeff: 0.426D-02-0.400D-01-0.330D-01 0.176D-01 0.310D+00 0.742D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=4.17D-08 MaxDP=1.14D-06 DE=-4.01D-10 OVMax= 3.22D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -353.223858252322 Delta-E= -0.000000000049 Rises=F Damp=F + DIIS: error= 1.89D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.223858252322 IErMin= 7 ErrMin= 1.89D-07 + ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-11 BMatP= 3.31D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.186D-02-0.129D-01-0.110D-01-0.289D-01 0.363D-01 0.429D+00 + Coeff-Com: 0.586D+00 + Coeff: 0.186D-02-0.129D-01-0.110D-01-0.289D-01 0.363D-01 0.429D+00 + Coeff: 0.586D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=2.11D-08 MaxDP=5.62D-07 DE=-4.90D-11 OVMax= 1.47D-06 + + Cycle 13 Pass 1 IDiag 1: + E= -353.223858252332 Delta-E= -0.000000000010 Rises=F Damp=F + DIIS: error= 1.09D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.223858252332 IErMin= 8 ErrMin= 1.09D-07 + ErrMax= 1.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-12 BMatP= 1.31D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.358D-03 0.506D-02 0.415D-02-0.212D-01-0.703D-01 0.275D-01 + Coeff-Com: 0.268D+00 0.787D+00 + Coeff: -0.358D-03 0.506D-02 0.415D-02-0.212D-01-0.703D-01 0.275D-01 + Coeff: 0.268D+00 0.787D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.26D-08 MaxDP=3.75D-07 DE=-1.05D-11 OVMax= 8.56D-07 + + Cycle 14 Pass 1 IDiag 1: + E= -353.223858252330 Delta-E= 0.000000000002 Rises=F Damp=F + DIIS: error= 3.09D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 8 EnMin= -353.223858252332 IErMin= 9 ErrMin= 3.09D-08 + ErrMax= 3.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-13 BMatP= 1.55D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.290D-03 0.304D-02 0.245D-02-0.458D-02-0.292D-01-0.400D-01 + Coeff-Com: -0.262D-02 0.290D+00 0.781D+00 + Coeff: -0.290D-03 0.304D-02 0.245D-02-0.458D-02-0.292D-01-0.400D-01 + Coeff: -0.262D-02 0.290D+00 0.781D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=4.46D-09 MaxDP=1.86D-07 DE= 1.82D-12 OVMax= 2.97D-07 + + SCF Done: E(RwB97XD) = -353.223858252 A.U. after 14 cycles + NFock= 14 Conv=0.45D-08 -V/T= 2.0044 + KE= 3.516797774756D+02 PE=-1.258376054644D+03 EE= 3.386380388523D+02 + Leave Link 502 at Mon Aug 5 14:37:20 2024, MaxMem= 4294967296 cpu: 201.8 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2444 LenP2D= 6483. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:37:21 2024, MaxMem= 4294967296 cpu: 14.2 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:37:21 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 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 Mon Aug 5 14:37:29 2024, MaxMem= 4294967296 cpu: 138.5 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.87552842D+00 1.17317447D+00-2.47091169D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.030098580 -0.006673645 -0.012847223 + 2 6 0.025473953 0.000663097 0.010883652 + 3 8 0.000276936 0.011307542 0.000094753 + 4 7 0.000375830 0.001054624 0.000158393 + 5 7 0.027318219 0.003795097 0.011665177 + 6 8 -0.031164004 -0.014229788 -0.013286722 + 7 1 0.007817646 0.004083072 0.003331970 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.031164004 RMS 0.014389854 + Leave Link 716 at Mon Aug 5 14:37:30 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.036724756 RMS 0.013400182 + Search for a local minimum. + Step number 16 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .13400D-01 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 2 3 4 1 6 + 7 8 5 10 11 + 12 14 15 16 13 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.43613 + R2 0.01820 0.52313 + R3 0.01147 0.03192 0.23462 + R4 0.02634 0.00982 0.01474 0.36276 + R5 -0.02975 -0.00232 -0.01906 -0.00835 0.48408 + R6 0.01380 -0.02734 0.00736 0.13894 -0.02009 + A1 0.08320 0.07955 0.06627 0.01737 -0.02266 + A2 0.11132 -0.00226 -0.01039 -0.02023 -0.02527 + A3 -0.06149 0.00425 0.03274 -0.00716 0.01110 + A4 -0.04982 -0.00199 -0.02235 0.02739 0.01417 + A5 0.10920 0.01500 -0.08680 0.10030 -0.01882 + A6 -0.06097 -0.00650 0.02598 0.01633 0.00715 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.72207 + A1 -0.03146 0.37991 + A2 -0.02270 0.10041 0.19059 + A3 0.00792 -0.03990 -0.10174 0.11952 + A4 0.01478 -0.06051 -0.08885 -0.01778 0.10663 + A5 0.08884 0.07869 -0.01132 -0.01312 0.02444 + A6 -0.01232 0.03614 0.03420 -0.01888 -0.01532 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.46397 + A6 0.02776 0.11487 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Use linear search instead of GDIIS. + Energy rises -- skip Quadratic/GDIIS search. + Quartic linear search produced a step of -0.99999. + Iteration 1 RMS(Cart)= 0.04617118 RMS(Int)= 0.00059293 + Iteration 2 RMS(Cart)= 0.00094825 RMS(Int)= 0.00000019 + Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 1.01D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T + ClnCor: largest displacement from symmetrization is 2.08D-08 for atom 1. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.20193 -0.03336 -0.02757 0.00000 -0.02757 2.17437 + R2 2.47112 -0.00679 -0.01862 0.00000 -0.01862 2.45250 + R3 2.70902 -0.00706 -0.03135 0.00000 -0.03135 2.67767 + R4 2.47723 -0.01066 -0.01043 0.00000 -0.01043 2.46680 + R5 1.92207 -0.00943 -0.02087 0.00000 -0.02087 1.90120 + R6 2.31031 -0.03672 -0.04788 0.00000 -0.04788 2.26243 + A1 2.05116 0.01359 0.03815 0.00000 0.03815 2.08931 + A2 2.24998 0.00761 0.01745 0.00000 0.01745 2.26743 + A3 1.92511 -0.00406 -0.00786 0.00000 -0.00786 1.91725 + A4 2.10809 -0.00355 -0.00959 0.00000 -0.00959 2.09850 + A5 2.05695 0.00241 0.01182 0.00000 0.01182 2.06877 + A6 3.34431 0.00389 -0.00125 0.00000 -0.00125 3.34306 + A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + 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 + Item Value Threshold Converged? + Maximum Force 0.036725 0.000015 NO + RMS Force 0.013400 0.000010 NO + Maximum Displacement 0.101274 0.000060 NO + RMS Displacement 0.045800 0.000040 NO + Predicted change in Energy=-3.039991D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:37:30 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226252 -0.515639 0.856007 + 2 6 0 1.175424 -0.651037 0.407270 + 3 8 0 0.042057 -1.058555 -0.076168 + 4 7 0 -0.925681 -0.110595 -0.491660 + 5 7 0 -0.881205 1.193921 -0.475376 + 6 8 0 0.104843 1.727284 -0.055150 + 7 1 0 -1.741690 -0.585378 -0.839351 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150624 0.000000 + 3 O 2.436066 1.297808 0.000000 + 4 N 3.451804 2.348360 1.416961 0.000000 + 5 N 3.788333 2.900458 2.466866 1.305376 0.000000 + 6 O 3.218896 2.648846 2.786626 2.151818 1.197229 + 7 H 4.315515 3.173001 1.997023 1.006071 2.009681 + 6 7 + 6 O 0.000000 + 7 H 3.061546 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 1.27D-02 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -2.259785 0.273285 0.000000 + 2 6 0 -1.152693 0.586790 0.000000 + 3 8 0 0.000000 1.183115 0.000000 + 4 7 0 1.189203 0.412678 0.000000 + 5 7 0 1.347762 -0.883033 0.000000 + 6 8 0 0.373182 -1.578410 0.000000 + 7 1 0 1.990441 1.021116 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6632205 3.2672999 2.2906539 + Leave Link 202 at Mon Aug 5 14:37:30 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.6857165244 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD 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=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + 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. + R6Disp: Grimme-D2 Dispersion energy= -0.0014826970 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.6842338275 Hartrees. + Leave Link 301 at Mon Aug 5 14:37:30 2024, MaxMem= 4294967296 cpu: 1.0 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6476. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.32D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + 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= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:37:30 2024, MaxMem= 4294967296 cpu: 3.7 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:37:30 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l401.exe) + Lowest energy 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. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999989 0.000000 0.000000 0.004601 Ang= 0.53 deg. + Guess basis will be translated and rotated to current coordinates. + CkInt1: FT= 1.20D-05 + Max alpha theta= 1.288 degrees. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (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") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:37:30 2024, MaxMem= 4294967296 cpu: 4.1 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + An orbital has undefined symmetry, so N**3 symmetry is turned off. + + Cycle 1 Pass 0 IDiag 1: + E= -353.225930772685 + DIIS: error= 1.66D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225930772685 IErMin= 1 ErrMin= 1.66D-05 + ErrMax= 1.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.21D-08 BMatP= 9.21D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 15.411 Goal= None Shift= 0.000 + RMSDP=2.18D-06 MaxDP=4.51D-05 OVMax= 3.10D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 2 Pass 1 IDiag 1: + E= -353.225925888266 Delta-E= 0.000004884419 Rises=F Damp=F + DIIS: error= 1.58D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225925888266 IErMin= 1 ErrMin= 1.58D-05 + ErrMax= 1.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.30D-08 BMatP= 8.30D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.18D-06 MaxDP=4.51D-05 DE= 4.88D-06 OVMax= 2.89D-05 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225925925787 Delta-E= -0.000000037521 Rises=F Damp=F + DIIS: error= 2.90D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225925925787 IErMin= 2 ErrMin= 2.90D-06 + ErrMax= 2.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-09 BMatP= 8.30D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.187D-01 0.102D+01 + Coeff: -0.187D-01 0.102D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.55D-07 MaxDP=7.52D-06 DE=-3.75D-08 OVMax= 1.44D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225925925769 Delta-E= 0.000000000017 Rises=F Damp=F + DIIS: error= 3.20D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -353.225925925787 IErMin= 2 ErrMin= 2.90D-06 + ErrMax= 3.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-09 BMatP= 1.47D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.280D-01 0.537D+00 0.491D+00 + Coeff: -0.280D-01 0.537D+00 0.491D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.13D-07 MaxDP=3.89D-06 DE= 1.73D-11 OVMax= 1.08D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225925926887 Delta-E= -0.000000001118 Rises=F Damp=F + DIIS: error= 9.59D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225925926887 IErMin= 4 ErrMin= 9.59D-07 + ErrMax= 9.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.97D-11 BMatP= 1.47D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.109D-01 0.149D+00 0.226D+00 0.635D+00 + Coeff: -0.109D-01 0.149D+00 0.226D+00 0.635D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=3.51D-08 MaxDP=1.18D-06 DE=-1.12D-09 OVMax= 2.90D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225925926955 Delta-E= -0.000000000068 Rises=F Damp=F + DIIS: error= 4.07D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225925926955 IErMin= 5 ErrMin= 4.07D-07 + ErrMax= 4.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-11 BMatP= 8.97D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.186D-02 0.623D-02 0.546D-01 0.342D+00 0.599D+00 + Coeff: -0.186D-02 0.623D-02 0.546D-01 0.342D+00 0.599D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.41D-08 MaxDP=4.93D-07 DE=-6.84D-11 OVMax= 1.12D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225925926966 Delta-E= -0.000000000010 Rises=F Damp=F + DIIS: error= 6.94D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225925926966 IErMin= 6 ErrMin= 6.94D-08 + ErrMax= 6.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-12 BMatP= 1.66D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.895D-03-0.212D-01-0.127D-01 0.472D-01 0.261D+00 0.725D+00 + Coeff: 0.895D-03-0.212D-01-0.127D-01 0.472D-01 0.261D+00 0.725D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.53D-09 MaxDP=1.79D-07 DE=-1.02D-11 OVMax= 3.15D-07 + + SCF Done: E(RwB97XD) = -353.225925927 A.U. after 7 cycles + NFock= 7 Conv=0.55D-08 -V/T= 2.0037 + KE= 3.519147321467D+02 PE=-1.260183819115D+03 EE= 3.393589272136D+02 + Leave Link 502 at Mon Aug 5 14:37:41 2024, MaxMem= 4294967296 cpu: 177.7 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6476. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:37:43 2024, MaxMem= 4294967296 cpu: 16.4 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:37:43 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 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 Mon Aug 5 14:37:52 2024, MaxMem= 4294967296 cpu: 152.7 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83466958D+00 1.12209208D+00-3.03068803D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.000167642 -0.000094101 -0.000071437 + 2 6 0.000132307 0.000332159 0.000055842 + 3 8 0.000055261 -0.000307126 0.000024253 + 4 7 -0.000049451 0.000336874 -0.000021833 + 5 7 0.000171123 -0.000081885 0.000073292 + 6 8 -0.000200067 -0.000220159 -0.000085029 + 7 1 0.000058468 0.000034239 0.000024912 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000336874 RMS 0.000158818 + Leave Link 716 at Mon Aug 5 14:37:52 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000375011 RMS 0.000168128 + Search for a local minimum. + Step number 17 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .16813D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 2 3 4 1 6 + 7 8 5 10 11 + 12 14 15 16 17 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.45883 + R2 0.01744 0.52315 + R3 0.01646 0.03190 0.23670 + R4 0.02904 0.00947 0.01487 0.36204 + R5 -0.03232 -0.00225 -0.01958 -0.00887 0.48434 + R6 0.01665 -0.02809 0.00680 0.13685 -0.02089 + A1 0.09417 0.07873 0.06823 0.01648 -0.02426 + A2 0.12336 -0.00298 -0.00796 -0.02057 -0.02692 + A3 -0.06838 0.00457 0.03111 -0.00724 0.01198 + A4 -0.05499 -0.00159 -0.02315 0.02781 0.01495 + A5 0.12123 0.01428 -0.08444 0.10004 -0.02047 + A6 -0.06435 -0.00616 0.02579 0.01667 0.00771 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.71637 + A1 -0.03563 0.38048 + A2 -0.02551 0.10262 0.19420 + A3 0.00885 -0.04184 -0.10435 0.12125 + A4 0.01667 -0.06078 -0.08986 -0.01691 0.10676 + A5 0.08632 0.08111 -0.00760 -0.01574 0.02335 + A6 -0.01112 0.03608 0.03373 -0.01845 -0.01528 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.46778 + A6 0.02723 0.11488 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Use linear search instead of GDIIS. + Eigenvalues --- -0.01395 -0.00607 0.04269 0.07825 0.10068 + Eigenvalues --- 0.11492 0.14436 0.23837 0.30894 0.40395 + Eigenvalues --- 0.47721 0.49162 0.59063 0.80756 1.51098 + Eigenvalue 1 is -1.39D-02 should be greater than 0.000000 Eigenvector: + D1 D2 D4 D3 A7 + 1 0.83977 0.41786 0.30926 -0.15006 -0.04499 + A6 A2 R3 A5 A3 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalue 2 is -6.07D-03 should be greater than 0.000000 Eigenvector: + D2 D4 D3 D1 A7 + 1 -0.74392 0.51898 -0.40714 0.10676 0.00896 + A6 R3 A2 A5 A4 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + RFO step: Lambda=-1.39454725D-02 EMin=-1.39454696D-02 + I= 1 Eig= -1.39D-02 Dot1= 3.19D-11 + I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F + I= 2 Eig= -6.07D-03 Dot1= -3.94D-11 + I= 2 Stepn= 6.25D-02 RXN= 1.40D-01 EDone=F + Mixed 2 eigenvectors in step. Raw Step.Grad= -7.49D-12. + RFO eigenvector is Hessian eigenvector with negative curvature. + Taking step of 1.40D-01 in eigenvector direction(s). Step.Grad= 3.81D-05. + Skip linear search -- no minimum in search direction. + Iteration 1 RMS(Cart)= 0.02653126 RMS(Int)= 0.00118648 + Iteration 2 RMS(Cart)= 0.00154566 RMS(Int)= 0.00065586 + Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00065586 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065586 + ITry= 1 IFail=0 DXMaxC= 6.17D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + ClnCor: largest displacement from symmetrization is 6.71D-02 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17437 -0.00020 0.00000 0.00000 -0.00046 2.17391 + R2 2.45250 0.00003 0.00000 0.00000 -0.00076 2.45174 + R3 2.67767 0.00007 0.00000 0.00000 -0.00289 2.67478 + R4 2.46680 -0.00030 0.00000 0.00000 -0.00022 2.46658 + R5 1.90120 -0.00007 0.00000 0.00000 -0.00090 1.90030 + R6 2.26243 -0.00029 0.00000 0.00000 -0.00106 2.26137 + A1 2.08931 -0.00038 0.00000 0.00000 0.00213 2.09144 + A2 2.26743 -0.00015 0.00000 0.00000 0.00023 2.26767 + A3 1.91725 0.00008 0.00000 0.00000 0.00052 1.91777 + A4 2.09850 0.00007 0.00000 0.00000 -0.00075 2.09775 + A5 2.06877 -0.00023 0.00000 0.00000 -0.00016 2.06860 + A6 3.34306 0.00018 0.00000 0.00000 0.00006 3.34312 + A7 3.14159 0.00000 0.00000 -0.00506 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 0.11164 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00574 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 -0.04420 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 0.07109 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.000375 0.000015 NO + RMS Force 0.000168 0.000010 NO + Maximum Displacement 0.003595 0.000060 NO + RMS Displacement 0.001545 0.000040 NO + Predicted change in Energy=-2.840604D-06 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:37:52 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226475 -0.517542 0.856107 + 2 6 0 1.175686 -0.651203 0.407382 + 3 8 0 0.042138 -1.056834 -0.076137 + 4 7 0 -0.925167 -0.110631 -0.491440 + 5 7 0 -0.881814 1.193811 -0.475636 + 6 8 0 0.103394 1.727748 -0.055770 + 7 1 0 -1.740710 -0.585348 -0.838933 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150381 0.000000 + 3 O 2.435415 1.297404 0.000000 + 4 N 3.451710 2.348123 1.415434 0.000000 + 5 N 3.789951 2.901225 2.465499 1.305258 0.000000 + 6 O 3.221850 2.650231 2.785329 2.151135 1.196667 + 7 H 4.314663 3.172223 1.995671 1.005594 2.008754 + 6 7 + 6 O 0.000000 + 7 H 3.060143 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 6.48D-06 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -2.260515 0.275156 0.000000 + 2 6 0 -1.153189 0.586934 0.000000 + 3 8 0 0.000000 1.181420 0.000000 + 4 7 0 1.188456 0.412639 0.000000 + 5 7 0 1.348204 -0.882806 0.000000 + 6 8 0 0.374613 -1.578602 0.000000 + 7 1 0 1.989207 1.020929 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6761706 3.2645394 2.2904511 + Leave Link 202 at Mon Aug 5 14:37:52 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.7396620670 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD 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=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + 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. + R6Disp: Grimme-D2 Dispersion energy= -0.0014822294 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.7381798376 Hartrees. + Leave Link 301 at Mon Aug 5 14:37:52 2024, MaxMem= 4294967296 cpu: 0.9 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.32D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + 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= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:37:53 2024, MaxMem= 4294967296 cpu: 3.7 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:37:53 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/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 0.000010 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (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") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:37:53 2024, MaxMem= 4294967296 cpu: 2.8 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -353.225918156567 + DIIS: error= 1.11D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225918156567 IErMin= 1 ErrMin= 1.11D-04 + ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-06 BMatP= 4.78D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.938 Goal= None Shift= 0.000 + RMSDP=9.38D-06 MaxDP=1.87D-04 OVMax= 5.17D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -353.225922672681 Delta-E= -0.000004516113 Rises=F Damp=F + DIIS: error= 2.13D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225922672681 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 4.78D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.590D-01 0.106D+01 + Coeff: -0.590D-01 0.106D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.80D-06 MaxDP=8.24D-05 DE=-4.52D-06 OVMax= 1.67D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225922891429 Delta-E= -0.000000218748 Rises=F Damp=F + DIIS: error= 2.28D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.225922891429 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-08 BMatP= 1.57D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.501D-01 0.427D+00 0.623D+00 + Coeff: -0.501D-01 0.427D+00 0.623D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.10D-06 MaxDP=3.46D-05 DE=-2.19D-07 OVMax= 9.32D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225922939065 Delta-E= -0.000000047636 Rises=F Damp=F + DIIS: error= 1.21D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225922939065 IErMin= 4 ErrMin= 1.21D-05 + ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-08 BMatP= 7.70D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.168D-01 0.536D-01 0.362D+00 0.601D+00 + Coeff: -0.168D-01 0.536D-01 0.362D+00 0.601D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=6.02D-07 MaxDP=1.44D-05 DE=-4.76D-08 OVMax= 4.51D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225922959353 Delta-E= -0.000000020288 Rises=F Damp=F + DIIS: error= 3.21D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225922959353 IErMin= 5 ErrMin= 3.21D-06 + ErrMax= 3.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-09 BMatP= 2.46D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.218D-02-0.583D-01 0.452D-01 0.256D+00 0.755D+00 + Coeff: 0.218D-02-0.583D-01 0.452D-01 0.256D+00 0.755D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.62D-07 MaxDP=9.99D-06 DE=-2.03D-08 OVMax= 1.67D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225922961495 Delta-E= -0.000000002142 Rises=F Damp=F + DIIS: error= 1.05D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225922961495 IErMin= 6 ErrMin= 1.05D-06 + ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-10 BMatP= 2.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.257D-02-0.335D-01-0.142D-01 0.654D-01 0.359D+00 0.620D+00 + Coeff: 0.257D-02-0.335D-01-0.142D-01 0.654D-01 0.359D+00 0.620D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=8.82D-08 MaxDP=3.93D-06 DE=-2.14D-09 OVMax= 5.21D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225922961768 Delta-E= -0.000000000273 Rises=F Damp=F + DIIS: error= 3.39D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.225922961768 IErMin= 7 ErrMin= 3.39D-07 + ErrMax= 3.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-11 BMatP= 2.86D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.414D-03 0.223D-04-0.121D-01-0.237D-01-0.334D-01 0.157D+00 + Coeff-Com: 0.912D+00 + Coeff: 0.414D-03 0.223D-04-0.121D-01-0.237D-01-0.334D-01 0.157D+00 + Coeff: 0.912D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.91D-08 MaxDP=1.85D-06 DE=-2.73D-10 OVMax= 4.74D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -353.225922961816 Delta-E= -0.000000000048 Rises=F Damp=F + DIIS: error= 1.70D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.225922961816 IErMin= 8 ErrMin= 1.70D-07 + ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-12 BMatP= 2.10D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.178D-03 0.424D-02-0.193D-02-0.153D-01-0.559D-01-0.361D-01 + Coeff-Com: 0.342D+00 0.763D+00 + Coeff: -0.178D-03 0.424D-02-0.193D-02-0.153D-01-0.559D-01-0.361D-01 + Coeff: 0.342D+00 0.763D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.05D-08 MaxDP=9.59D-07 DE=-4.79D-11 OVMax= 1.28D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -353.225922961819 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 3.74D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -353.225922961819 IErMin= 9 ErrMin= 3.74D-08 + ErrMax= 3.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-13 BMatP= 4.09D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.898D-04 0.131D-02 0.733D-03-0.280D-02-0.132D-01-0.279D-01 + Coeff-Com: 0.327D-01 0.235D+00 0.774D+00 + Coeff: -0.898D-04 0.131D-02 0.733D-03-0.280D-02-0.132D-01-0.279D-01 + Coeff: 0.327D-01 0.235D+00 0.774D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=7.23D-09 MaxDP=1.79D-07 DE=-3.75D-12 OVMax= 5.74D-07 + + SCF Done: E(RwB97XD) = -353.225922962 A.U. after 9 cycles + NFock= 9 Conv=0.72D-08 -V/T= 2.0037 + KE= 3.519221265947D+02 PE=-1.260293418137D+03 EE= 3.394071887425D+02 + Leave Link 502 at Mon Aug 5 14:38:05 2024, MaxMem= 4294967296 cpu: 193.8 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:38:06 2024, MaxMem= 4294967296 cpu: 15.4 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:38:06 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 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 Mon Aug 5 14:38:15 2024, MaxMem= 4294967296 cpu: 143.5 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83304516D+00 1.12209989D+00-1.99118851D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000359610 0.000005807 0.000153649 + 2 6 -0.000162782 0.000513922 -0.000070629 + 3 8 0.000175637 -0.001046896 0.000077233 + 4 7 -0.000206415 0.000701326 -0.000089664 + 5 7 -0.000531105 -0.000163177 -0.000226601 + 6 8 0.000628051 0.000189762 0.000267971 + 7 1 -0.000262996 -0.000200744 -0.000111960 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001046896 RMS 0.000384719 + Leave Link 716 at Mon Aug 5 14:38:15 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000907038 RMS 0.000381210 + Search for a local minimum. + Step number 18 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .38121D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 2 3 4 1 6 + 7 8 5 11 12 + 9 15 16 13 17 + 18 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.43497 + R2 0.02241 0.52553 + R3 0.02084 0.03908 0.25901 + R4 0.02663 0.01297 0.02343 0.36445 + R5 -0.02428 -0.00019 -0.01278 -0.00485 0.48571 + R6 0.01378 -0.01989 0.02386 0.14200 -0.01100 + A1 0.06942 0.08354 0.07830 0.01416 -0.01645 + A2 0.10348 0.00272 0.00582 -0.02029 -0.01894 + A3 -0.05918 0.00123 0.02244 -0.00821 0.00763 + A4 -0.04430 -0.00396 -0.02826 0.02849 0.01131 + A5 0.10305 0.02002 -0.07064 0.10080 -0.01267 + A6 -0.05848 -0.00773 0.02250 0.01673 0.00554 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.73039 + A1 -0.04643 0.35728 + A2 -0.02989 0.08707 0.18548 + A3 0.00939 -0.03583 -0.10183 0.12103 + A4 0.02050 -0.05123 -0.08365 -0.01920 0.10285 + A5 0.08378 0.06740 -0.01498 -0.01381 0.02879 + A6 -0.01016 0.04051 0.03651 -0.01940 -0.01711 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.46160 + A6 0.02972 0.11392 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.01395 -0.00607 0.04269 0.08427 0.10068 + Eigenvalues --- 0.11498 0.15206 0.23759 0.30482 0.39836 + Eigenvalues --- 0.47598 0.48953 0.59236 0.82085 1.47139 + Eigenvalue 1 is -1.39D-02 should be greater than 0.000000 Eigenvector: + D1 D2 D4 D3 A7 + 1 0.83984 0.41778 0.30920 -0.15000 -0.04499 + A6 R3 A4 R6 A1 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalue 2 is -6.07D-03 should be greater than 0.000000 Eigenvector: + D2 D4 D3 D1 A7 + 1 -0.74406 0.51885 -0.40701 0.10691 0.00896 + A6 A2 A4 A5 R4 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Use linear search instead of GDIIS. + RFO step: Lambda=-1.39454723D-02 EMin=-1.39454693D-02 + I= 1 Eig= -1.39D-02 Dot1= 3.84D-11 + I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F + I= 2 Eig= -6.07D-03 Dot1= -5.40D-11 + I= 2 Stepn= 6.25D-02 RXN= 1.40D-01 EDone=F + Mixed 2 eigenvectors in step. Raw Step.Grad= -1.56D-11. + RFO eigenvector is Hessian eigenvector with negative curvature. + Taking step of 1.40D-01 in eigenvector direction(s). Step.Grad= -6.94D-05. + Skip linear search -- no minimum in search direction. + Iteration 1 RMS(Cart)= 0.02646653 RMS(Int)= 0.00118473 + Iteration 2 RMS(Cart)= 0.00154204 RMS(Int)= 0.00065577 + Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00065577 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065577 + ITry= 1 IFail=0 DXMaxC= 6.15D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + ClnCor: largest displacement from symmetrization is 6.69D-02 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17391 0.00039 0.00000 0.00000 -0.00046 2.17345 + R2 2.45174 0.00036 0.00000 0.00000 -0.00076 2.45098 + R3 2.67478 0.00066 0.00000 0.00000 -0.00288 2.67191 + R4 2.46658 0.00003 0.00000 0.00000 -0.00022 2.46636 + R5 1.90030 0.00035 0.00000 0.00000 -0.00091 1.89939 + R6 2.26137 0.00070 0.00000 0.00000 -0.00106 2.26031 + A1 2.09144 -0.00091 0.00000 0.00000 0.00213 2.09356 + A2 2.26767 -0.00038 0.00000 0.00000 0.00023 2.26790 + A3 1.91777 0.00016 0.00000 0.00000 0.00052 1.91829 + A4 2.09775 0.00022 0.00000 0.00000 -0.00075 2.09700 + A5 2.06860 -0.00031 0.00000 0.00000 -0.00016 2.06844 + A6 3.34312 0.00011 0.00000 0.00000 0.00006 3.34318 + A7 3.14159 0.00000 0.00000 -0.00506 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 0.11166 0.00000 0.00000 + D2 -3.14159 0.00000 0.00000 0.00572 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 -0.04419 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 0.07108 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.000907 0.000015 NO + RMS Force 0.000381 0.000010 NO + Maximum Displacement 0.003585 0.000060 NO + RMS Displacement 0.001541 0.000040 NO + Predicted change in Energy=-7.922522D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:38:15 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226696 -0.519439 0.856205 + 2 6 0 1.175946 -0.651369 0.407494 + 3 8 0 0.042219 -1.055115 -0.076106 + 4 7 0 -0.924654 -0.110667 -0.491221 + 5 7 0 -0.882423 1.193700 -0.475896 + 6 8 0 0.101948 1.728208 -0.056389 + 7 1 0 -1.739731 -0.585316 -0.838514 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150140 0.000000 + 3 O 2.434767 1.297003 0.000000 + 4 N 3.451617 2.347886 1.413912 0.000000 + 5 N 3.791564 2.901989 2.464136 1.305140 0.000000 + 6 O 3.224794 2.651612 2.784034 2.150454 1.196106 + 7 H 4.313810 3.171446 1.994323 1.005114 2.007827 + 6 7 + 6 O 0.000000 + 7 H 3.058741 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 7.55D-06 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -2.261241 0.277022 0.000000 + 2 6 0 -1.153682 0.587079 0.000000 + 3 8 0 0.000000 1.179729 0.000000 + 4 7 0 1.187711 0.412599 0.000000 + 5 7 0 1.348645 -0.882581 0.000000 + 6 8 0 0.376039 -1.578792 0.000000 + 7 1 0 1.987975 1.020739 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6891332 3.2617898 2.2902486 + Leave Link 202 at Mon Aug 5 14:38:15 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.7935465588 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD 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=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + 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. + R6Disp: Grimme-D2 Dispersion energy= -0.0014817596 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.7920647992 Hartrees. + Leave Link 301 at Mon Aug 5 14:38:15 2024, MaxMem= 4294967296 cpu: 0.9 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.31D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + 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= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:38:16 2024, MaxMem= 4294967296 cpu: 3.6 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:38:16 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/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 0.000011 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (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") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:38:16 2024, MaxMem= 4294967296 cpu: 2.8 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -353.225910239465 + DIIS: error= 1.10D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225910239465 IErMin= 1 ErrMin= 1.10D-04 + ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-06 BMatP= 4.77D-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= 0.938 Goal= None Shift= 0.000 + RMSDP=9.37D-06 MaxDP=1.88D-04 OVMax= 5.16D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -353.225914742057 Delta-E= -0.000004502592 Rises=F Damp=F + DIIS: error= 2.13D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225914742057 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 4.77D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.588D-01 0.106D+01 + Coeff: -0.588D-01 0.106D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.80D-06 MaxDP=8.23D-05 DE=-4.50D-06 OVMax= 1.67D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225914959497 Delta-E= -0.000000217440 Rises=F Damp=F + DIIS: error= 2.29D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.225914959497 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-08 BMatP= 1.57D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.501D-01 0.429D+00 0.621D+00 + Coeff: -0.501D-01 0.429D+00 0.621D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.10D-06 MaxDP=3.46D-05 DE=-2.17D-07 OVMax= 9.35D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225915007512 Delta-E= -0.000000048015 Rises=F Damp=F + DIIS: error= 1.21D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225915007512 IErMin= 4 ErrMin= 1.21D-05 + ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-08 BMatP= 7.74D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.168D-01 0.538D-01 0.361D+00 0.602D+00 + Coeff: -0.168D-01 0.538D-01 0.361D+00 0.602D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=6.02D-07 MaxDP=1.44D-05 DE=-4.80D-08 OVMax= 4.50D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225915027721 Delta-E= -0.000000020209 Rises=F Damp=F + DIIS: error= 3.21D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225915027721 IErMin= 5 ErrMin= 3.21D-06 + ErrMax= 3.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-09 BMatP= 2.45D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.216D-02-0.582D-01 0.451D-01 0.257D+00 0.754D+00 + Coeff: 0.216D-02-0.582D-01 0.451D-01 0.257D+00 0.754D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.61D-07 MaxDP=9.95D-06 DE=-2.02D-08 OVMax= 1.66D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225915029844 Delta-E= -0.000000002123 Rises=F Damp=F + DIIS: error= 1.04D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225915029844 IErMin= 6 ErrMin= 1.04D-06 + ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-10 BMatP= 2.04D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.256D-02-0.335D-01-0.141D-01 0.654D-01 0.359D+00 0.621D+00 + Coeff: 0.256D-02-0.335D-01-0.141D-01 0.654D-01 0.359D+00 0.621D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=8.80D-08 MaxDP=3.93D-06 DE=-2.12D-09 OVMax= 5.19D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225915030117 Delta-E= -0.000000000273 Rises=F Damp=F + DIIS: error= 3.38D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.225915030117 IErMin= 7 ErrMin= 3.38D-07 + ErrMax= 3.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-11 BMatP= 2.84D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.416D-03-0.286D-04-0.121D-01-0.236D-01-0.328D-01 0.157D+00 + Coeff-Com: 0.911D+00 + Coeff: 0.416D-03-0.286D-04-0.121D-01-0.236D-01-0.328D-01 0.157D+00 + Coeff: 0.911D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.88D-08 MaxDP=1.83D-06 DE=-2.73D-10 OVMax= 4.69D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -353.225915030158 Delta-E= -0.000000000040 Rises=F Damp=F + DIIS: error= 1.68D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.225915030158 IErMin= 8 ErrMin= 1.68D-07 + ErrMax= 1.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-12 BMatP= 2.09D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.177D-03 0.421D-02-0.190D-02-0.152D-01-0.555D-01-0.360D-01 + Coeff-Com: 0.340D+00 0.764D+00 + Coeff: -0.177D-03 0.421D-02-0.190D-02-0.152D-01-0.555D-01-0.360D-01 + Coeff: 0.340D+00 0.764D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.03D-08 MaxDP=9.55D-07 DE=-4.05D-11 OVMax= 1.27D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -353.225915030168 Delta-E= -0.000000000010 Rises=F Damp=F + DIIS: error= 3.61D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -353.225915030168 IErMin= 9 ErrMin= 3.61D-08 + ErrMax= 3.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-13 BMatP= 4.02D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.886D-04 0.128D-02 0.736D-03-0.273D-02-0.129D-01-0.276D-01 + Coeff-Com: 0.309D-01 0.231D+00 0.779D+00 + Coeff: -0.886D-04 0.128D-02 0.736D-03-0.273D-02-0.129D-01-0.276D-01 + Coeff: 0.309D-01 0.231D+00 0.779D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=7.20D-09 MaxDP=1.79D-07 DE=-1.03D-11 OVMax= 5.70D-07 + + SCF Done: E(RwB97XD) = -353.225915030 A.U. after 9 cycles + NFock= 9 Conv=0.72D-08 -V/T= 2.0037 + KE= 3.519295173828D+02 PE=-1.260402891455D+03 EE= 3.394553942427D+02 + Leave Link 502 at Mon Aug 5 14:38:28 2024, MaxMem= 4294967296 cpu: 193.7 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:38:29 2024, MaxMem= 4294967296 cpu: 13.5 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:38:29 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 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 Mon Aug 5 14:38:38 2024, MaxMem= 4294967296 cpu: 140.0 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83142530D+00 1.12210279D+00 2.54130073D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000883891 0.000103355 0.000377472 + 2 6 -0.000455265 0.000695259 -0.000195985 + 3 8 0.000300915 -0.001787729 0.000132310 + 4 7 -0.000364290 0.001070848 -0.000157895 + 5 7 -0.001234089 -0.000246772 -0.000526812 + 6 8 0.001455515 0.000602344 0.000620686 + 7 1 -0.000586678 -0.000437304 -0.000249776 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001787729 RMS 0.000743149 + Leave Link 716 at Mon Aug 5 14:38:38 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001691044 RMS 0.000740517 + Search for a local minimum. + Step number 19 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .74052D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 3 4 1 6 7 + 8 5 10 11 12 + 14 15 16 18 19 + 17 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.47105 + R2 0.02220 0.52539 + R3 0.03224 0.03830 0.25596 + R4 0.03426 0.01250 0.02342 0.36477 + R5 -0.02774 -0.00018 -0.01352 -0.00566 0.48605 + R6 0.02688 -0.02040 0.02703 0.14332 -0.01242 + A1 0.09647 0.08198 0.07571 0.01559 -0.01899 + A2 0.13012 0.00114 0.00333 -0.01880 -0.02151 + A3 -0.07345 0.00209 0.02397 -0.00901 0.00900 + A4 -0.05667 -0.00324 -0.02730 0.02781 0.01251 + A5 0.12897 0.01858 -0.07225 0.10248 -0.01517 + A6 -0.06598 -0.00731 0.02242 0.01618 0.00635 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.73260 + A1 -0.04004 0.35999 + A2 -0.02342 0.09030 0.18901 + A3 0.00577 -0.03746 -0.10355 0.12183 + A4 0.01765 -0.05284 -0.08546 -0.01828 0.10374 + A5 0.09022 0.07161 -0.01053 -0.01605 0.02658 + A6 -0.01178 0.03849 0.03444 -0.01830 -0.01614 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.46685 + A6 0.02751 0.11467 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Use linear search instead of GDIIS. + Skip linear search -- no minimum in search direction. + Steepest descent instead of Quadratic search. + Steepest descent step scaled to max of 0.05000. + Iteration 1 RMS(Cart)= 0.04747911 RMS(Int)= 0.00053457 + Iteration 2 RMS(Cart)= 0.00156675 RMS(Int)= 0.00000066 + Iteration 3 RMS(Cart)= 0.00000077 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=T + ClnCor: largest displacement from symmetrization is 1.27D-08 for atom 6. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17345 0.00096 0.00000 0.02848 0.02848 2.20193 + R2 2.45098 0.00068 0.00000 0.02015 0.02015 2.47113 + R3 2.67191 0.00126 0.00000 0.03712 0.03712 2.70902 + R4 2.46636 0.00037 0.00000 0.01087 0.01087 2.47723 + R5 1.89939 0.00077 0.00000 0.02268 0.02268 1.92207 + R6 2.26031 0.00169 0.00000 0.05000 0.05000 2.31031 + A1 2.09356 -0.00143 0.00000 -0.04241 -0.04241 2.05115 + A2 2.26790 -0.00061 0.00000 -0.01792 -0.01792 2.24998 + A3 1.91829 0.00023 0.00000 0.00682 0.00682 1.92511 + A4 2.09700 0.00038 0.00000 0.01110 0.01110 2.10809 + A5 2.06844 -0.00039 0.00000 -0.01149 -0.01149 2.05695 + A6 3.34318 0.00004 0.00000 0.00112 0.00112 3.34431 + A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + 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 + Item Value Threshold Converged? + Maximum Force 0.001691 0.000015 NO + RMS Force 0.000741 0.000010 NO + Maximum Displacement 0.108447 0.000060 NO + RMS Displacement 0.048682 0.000040 NO + Predicted change in Energy=-2.088227D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:38:38 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.222901 -0.462051 0.854464 + 2 6 0 1.163075 -0.634464 0.401959 + 3 8 0 0.033661 -1.084366 -0.079702 + 4 7 0 -0.939796 -0.118575 -0.497675 + 5 7 0 -0.866490 1.189954 -0.469080 + 6 8 0 0.157588 1.695293 -0.032545 + 7 1 0 -1.770937 -0.585790 -0.851848 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.165212 0.000000 + 3 O 2.460227 1.307664 0.000000 + 4 N 3.456720 2.344685 1.433553 0.000000 + 5 N 3.745027 2.864672 2.476776 1.310893 0.000000 + 6 O 3.115516 2.574406 2.782820 2.170418 1.222565 + 7 H 4.344831 3.191054 2.025181 1.017115 2.029237 + 6 7 + 6 O 0.000000 + 7 H 3.097387 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 1.27D-02 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -2.243673 0.200094 0.000000 + 2 6 0 -1.135974 0.561650 0.000000 + 3 8 0 0.000000 1.209376 0.000000 + 4 7 0 1.205185 0.433101 0.000000 + 5 7 0 1.345127 -0.870300 0.000000 + 6 8 0 0.331369 -1.553645 0.000000 + 7 1 0 2.018416 1.043984 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.3926420 3.3742582 2.3167933 + Leave Link 202 at Mon Aug 5 14:38:38 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 214.8359617666 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD 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=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + 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. + R6Disp: Grimme-D2 Dispersion energy= -0.0014708350 Hartrees. + Nuclear repulsion after empirical dispersion term = 214.8344909317 Hartrees. + Leave Link 301 at Mon Aug 5 14:38:38 2024, MaxMem= 4294967296 cpu: 0.9 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2444 LenP2D= 6483. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.65D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + 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= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:38:38 2024, MaxMem= 4294967296 cpu: 3.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:38:38 2024, MaxMem= 4294967296 cpu: 0.5 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999989 0.000000 0.000000 -0.004626 Ang= -0.53 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (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") + The electronic state of the initial guess is 1-A'. + Generating alternative initial guess. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 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= -340.410325726633 + Leave Link 401 at Mon Aug 5 14:38:39 2024, MaxMem= 4294967296 cpu: 6.5 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -353.220412862353 + DIIS: error= 3.06D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.220412862353 IErMin= 1 ErrMin= 3.06D-03 + ErrMax= 3.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-03 BMatP= 3.71D-03 + IDIUse=3 WtCom= 9.69D-01 WtEn= 3.06D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.938 Goal= None Shift= 0.000 + GapD= 0.938 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.63D-04 MaxDP=5.69D-03 OVMax= 1.23D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -353.223683591019 Delta-E= -0.003270728666 Rises=F Damp=F + DIIS: error= 5.35D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.223683591019 IErMin= 2 ErrMin= 5.35D-04 + ErrMax= 5.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-04 BMatP= 3.71D-03 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.35D-03 + Coeff-Com: -0.407D-01 0.104D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.405D-01 0.104D+01 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=7.90D-05 MaxDP=2.34D-03 DE=-3.27D-03 OVMax= 3.79D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -353.223854074228 Delta-E= -0.000170483210 Rises=F Damp=F + DIIS: error= 3.39D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.223854074228 IErMin= 3 ErrMin= 3.39D-04 + ErrMax= 3.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-05 BMatP= 1.24D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.39D-03 + Coeff-Com: -0.392D-01 0.247D+00 0.792D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.391D-01 0.246D+00 0.793D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=2.10D-05 MaxDP=4.18D-04 DE=-1.70D-04 OVMax= 1.26D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -353.223872879368 Delta-E= -0.000018805139 Rises=F Damp=F + DIIS: error= 1.60D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.223872879368 IErMin= 4 ErrMin= 1.60D-04 + ErrMax= 1.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-06 BMatP= 2.10D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03 + Coeff-Com: -0.973D-02 0.134D-01 0.273D+00 0.724D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.971D-02 0.134D-01 0.272D+00 0.724D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.07D-05 MaxDP=2.59D-04 DE=-1.88D-05 OVMax= 7.43D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -353.223874906687 Delta-E= -0.000002027319 Rises=F Damp=F + DIIS: error= 1.57D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.223874906687 IErMin= 5 ErrMin= 1.57D-04 + ErrMax= 1.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-06 BMatP= 3.63D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.57D-03 + Coeff-Com: 0.248D-02-0.500D-01-0.120D-02 0.486D+00 0.562D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.273D+00 0.727D+00 + Coeff: 0.248D-02-0.499D-01-0.120D-02 0.486D+00 0.563D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=5.29D-06 MaxDP=1.61D-04 DE=-2.03D-06 OVMax= 3.67D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -353.223857636033 Delta-E= 0.000017270654 Rises=F Damp=F + DIIS: error= 3.60D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.223857636033 IErMin= 1 ErrMin= 3.60D-05 + ErrMax= 3.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-07 BMatP= 4.49D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=5.29D-06 MaxDP=1.61D-04 DE= 1.73D-05 OVMax= 2.35D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -353.223858009333 Delta-E= -0.000000373300 Rises=F Damp=F + DIIS: error= 3.61D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.223858009333 IErMin= 1 ErrMin= 3.60D-05 + ErrMax= 3.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.69D-08 BMatP= 4.49D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.152D+00 0.848D+00 + Coeff: 0.152D+00 0.848D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=2.28D-06 MaxDP=5.96D-05 DE=-3.73D-07 OVMax= 1.30D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -353.223857989098 Delta-E= 0.000000020235 Rises=F Damp=F + DIIS: error= 3.89D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -353.223858009333 IErMin= 1 ErrMin= 3.60D-05 + ErrMax= 3.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 8.69D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.704D-01 0.576D+00 0.495D+00 + Coeff: -0.704D-01 0.576D+00 0.495D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=9.64D-07 MaxDP=3.29D-05 DE= 2.02D-08 OVMax= 9.84D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -353.223858086124 Delta-E= -0.000000097027 Rises=F Damp=F + DIIS: error= 3.94D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.223858086124 IErMin= 4 ErrMin= 3.94D-06 + ErrMax= 3.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-09 BMatP= 8.69D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.361D-01 0.221D+00 0.211D+00 0.604D+00 + Coeff: -0.361D-01 0.221D+00 0.211D+00 0.604D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.72D-07 MaxDP=6.21D-06 DE=-9.70D-08 OVMax= 1.22D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -353.223858087606 Delta-E= -0.000000001481 Rises=F Damp=F + DIIS: error= 1.14D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.223858087606 IErMin= 5 ErrMin= 1.14D-06 + ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-10 BMatP= 1.92D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.297D-02-0.557D-01-0.405D-01 0.235D+00 0.859D+00 + Coeff: 0.297D-02-0.557D-01-0.405D-01 0.235D+00 0.859D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.33D-07 MaxDP=3.67D-06 DE=-1.48D-09 OVMax= 8.41D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -353.223858088002 Delta-E= -0.000000000396 Rises=F Damp=F + DIIS: error= 4.62D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.223858088002 IErMin= 6 ErrMin= 4.62D-07 + ErrMax= 4.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-11 BMatP= 2.98D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.426D-02-0.400D-01-0.330D-01 0.176D-01 0.310D+00 0.741D+00 + Coeff: 0.426D-02-0.400D-01-0.330D-01 0.176D-01 0.310D+00 0.741D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=4.17D-08 MaxDP=1.14D-06 DE=-3.96D-10 OVMax= 3.22D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -353.223858088042 Delta-E= -0.000000000040 Rises=F Damp=F + DIIS: error= 1.89D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.223858088042 IErMin= 7 ErrMin= 1.89D-07 + ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-11 BMatP= 3.32D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.186D-02-0.129D-01-0.110D-01-0.289D-01 0.363D-01 0.429D+00 + Coeff-Com: 0.586D+00 + Coeff: 0.186D-02-0.129D-01-0.110D-01-0.289D-01 0.363D-01 0.429D+00 + Coeff: 0.586D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=2.11D-08 MaxDP=5.62D-07 DE=-4.00D-11 OVMax= 1.47D-06 + + Cycle 13 Pass 1 IDiag 1: + E= -353.223858088056 Delta-E= -0.000000000015 Rises=F Damp=F + DIIS: error= 1.09D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.223858088056 IErMin= 8 ErrMin= 1.09D-07 + ErrMax= 1.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-12 BMatP= 1.32D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.358D-03 0.506D-02 0.415D-02-0.212D-01-0.703D-01 0.275D-01 + Coeff-Com: 0.268D+00 0.787D+00 + Coeff: -0.358D-03 0.506D-02 0.415D-02-0.212D-01-0.703D-01 0.275D-01 + Coeff: 0.268D+00 0.787D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.26D-08 MaxDP=3.75D-07 DE=-1.46D-11 OVMax= 8.57D-07 + + Cycle 14 Pass 1 IDiag 1: + E= -353.223858088058 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 3.10D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -353.223858088058 IErMin= 9 ErrMin= 3.10D-08 + ErrMax= 3.10D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-13 BMatP= 1.55D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.291D-03 0.305D-02 0.246D-02-0.458D-02-0.292D-01-0.400D-01 + Coeff-Com: -0.257D-02 0.290D+00 0.781D+00 + Coeff: -0.291D-03 0.305D-02 0.246D-02-0.458D-02-0.292D-01-0.400D-01 + Coeff: -0.257D-02 0.290D+00 0.781D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=4.47D-09 MaxDP=1.86D-07 DE=-2.27D-12 OVMax= 2.97D-07 + + SCF Done: E(RwB97XD) = -353.223858088 A.U. after 14 cycles + NFock= 14 Conv=0.45D-08 -V/T= 2.0044 + KE= 3.516797752634D+02 PE=-1.258376286085D+03 EE= 3.386381618022D+02 + Leave Link 502 at Mon Aug 5 14:38:52 2024, MaxMem= 4294967296 cpu: 217.8 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2444 LenP2D= 6483. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:38:53 2024, MaxMem= 4294967296 cpu: 14.0 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:38:53 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 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 Mon Aug 5 14:39:02 2024, MaxMem= 4294967296 cpu: 144.0 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.87553538D+00 1.17317283D+00-4.29619451D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.030096774 -0.006673518 -0.012846452 + 2 6 0.025471861 0.000661904 0.010882761 + 3 8 0.000276649 0.011309688 0.000094626 + 4 7 0.000375523 0.001052738 0.000158266 + 5 7 0.027318805 0.003794521 0.011665428 + 6 8 -0.031164616 -0.014228780 -0.013286985 + 7 1 0.007818552 0.004083447 0.003332356 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.031164616 RMS 0.014389616 + Leave Link 716 at Mon Aug 5 14:39:02 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.036724955 RMS 0.013400250 + Search for a local minimum. + Step number 20 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .13400D-01 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 4 1 6 7 8 + 5 10 11 12 14 + 15 16 18 19 20 + 17 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.48571 + R2 0.01644 0.52368 + R3 0.02397 0.03405 0.24923 + R4 0.03054 0.00957 0.01760 0.36055 + R5 -0.03523 -0.00180 -0.01873 -0.00889 0.48489 + R6 0.01338 -0.02853 0.00859 0.13121 -0.02072 + A1 0.10230 0.07907 0.07753 0.01344 -0.02452 + A2 0.13490 -0.00223 0.00324 -0.02162 -0.02726 + A3 -0.07591 0.00390 0.02395 -0.00757 0.01212 + A4 -0.05900 -0.00168 -0.02719 0.02919 0.01514 + A5 0.13319 0.01492 -0.07386 0.09912 -0.02095 + A6 -0.06707 -0.00597 0.02435 0.01774 0.00805 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.69900 + A1 -0.05026 0.37472 + A2 -0.03530 0.10274 0.19932 + A3 0.01210 -0.04448 -0.10937 0.12509 + A4 0.02320 -0.05826 -0.08995 -0.01572 0.10567 + A5 0.07735 0.08176 -0.00229 -0.02073 0.02302 + A6 -0.00702 0.03810 0.03430 -0.01815 -0.01615 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.47325 + A6 0.02764 0.11431 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Use linear search instead of GDIIS. + Energy rises -- skip Quadratic/GDIIS search. + Quartic linear search produced a step of -1.00000. + Iteration 1 RMS(Cart)= 0.04617812 RMS(Int)= 0.00059313 + Iteration 2 RMS(Cart)= 0.00094850 RMS(Int)= 0.00000019 + Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000001 + ITry= 1 IFail=0 DXMaxC= 1.01D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T + ClnCor: largest displacement from symmetrization is 7.33D-09 for atom 4. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.20193 -0.03335 -0.02757 0.00000 -0.02757 2.17437 + R2 2.47113 -0.00679 -0.01863 0.00000 -0.01863 2.45250 + R3 2.70902 -0.00706 -0.03135 0.00000 -0.03135 2.67767 + R4 2.47723 -0.01066 -0.01043 0.00000 -0.01043 2.46680 + R5 1.92207 -0.00943 -0.02087 0.00000 -0.02087 1.90120 + R6 2.31031 -0.03672 -0.04788 0.00000 -0.04788 2.26243 + A1 2.05115 0.01360 0.03815 0.00000 0.03815 2.08931 + A2 2.24998 0.00761 0.01745 0.00000 0.01745 2.26743 + A3 1.92511 -0.00406 -0.00786 0.00000 -0.00786 1.91725 + A4 2.10809 -0.00355 -0.00959 0.00000 -0.00959 2.09850 + A5 2.05695 0.00241 0.01182 0.00000 0.01182 2.06877 + A6 3.34431 0.00389 -0.00125 0.00000 -0.00125 3.34306 + A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + 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 + Item Value Threshold Converged? + Maximum Force 0.036725 0.000015 NO + RMS Force 0.013400 0.000010 NO + Maximum Displacement 0.101290 0.000060 NO + RMS Displacement 0.045807 0.000040 NO + Predicted change in Energy=-3.039609D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:39:02 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226250 -0.515651 0.856006 + 2 6 0 1.175421 -0.651043 0.407269 + 3 8 0 0.042052 -1.058555 -0.076170 + 4 7 0 -0.925681 -0.110590 -0.491660 + 5 7 0 -0.881199 1.193926 -0.475374 + 6 8 0 0.104851 1.727284 -0.055146 + 7 1 0 -1.741693 -0.585369 -0.839352 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150625 0.000000 + 3 O 2.436066 1.297808 0.000000 + 4 N 3.451804 2.348360 1.416961 0.000000 + 5 N 3.788333 2.900458 2.466866 1.305376 0.000000 + 6 O 3.218896 2.648846 2.786626 2.151818 1.197229 + 7 H 4.315515 3.173001 1.997023 1.006071 2.009681 + 6 7 + 6 O 0.000000 + 7 H 3.061546 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 1.27D-02 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -2.259785 0.273285 0.000000 + 2 6 0 -1.152693 0.586790 0.000000 + 3 8 0 0.000000 1.183115 0.000000 + 4 7 0 1.189204 0.412678 0.000000 + 5 7 0 1.347762 -0.883033 0.000000 + 6 8 0 0.373182 -1.578410 0.000000 + 7 1 0 1.990441 1.021116 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6632202 3.2673000 2.2906540 + Leave Link 202 at Mon Aug 5 14:39:02 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.6857155306 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD 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=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + 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. + R6Disp: Grimme-D2 Dispersion energy= -0.0014826969 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.6842328336 Hartrees. + Leave Link 301 at Mon Aug 5 14:39:02 2024, MaxMem= 4294967296 cpu: 1.0 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6476. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.32D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + 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= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:39:03 2024, MaxMem= 4294967296 cpu: 3.5 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:39:03 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l401.exe) + Lowest energy 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. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999989 0.000000 0.000000 0.004601 Ang= 0.53 deg. + Guess basis will be translated and rotated to current coordinates. + CkInt1: FT= 1.08D-06 + Max alpha theta= 1.288 degrees. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (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") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:39:03 2024, MaxMem= 4294967296 cpu: 3.8 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + An orbital has undefined symmetry, so N**3 symmetry is turned off. + + Cycle 1 Pass 0 IDiag 1: + E= -353.225930772682 + DIIS: error= 1.66D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225930772682 IErMin= 1 ErrMin= 1.66D-05 + ErrMax= 1.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.21D-08 BMatP= 9.21D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 15.411 Goal= None Shift= 0.000 + RMSDP=2.18D-06 MaxDP=4.51D-05 OVMax= 3.10D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 2 Pass 1 IDiag 1: + E= -353.225925888268 Delta-E= 0.000004884413 Rises=F Damp=F + DIIS: error= 1.58D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225925888268 IErMin= 1 ErrMin= 1.58D-05 + ErrMax= 1.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.30D-08 BMatP= 8.30D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.18D-06 MaxDP=4.51D-05 DE= 4.88D-06 OVMax= 2.89D-05 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225925925785 Delta-E= -0.000000037516 Rises=F Damp=F + DIIS: error= 2.90D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225925925785 IErMin= 2 ErrMin= 2.90D-06 + ErrMax= 2.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-09 BMatP= 8.30D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.187D-01 0.102D+01 + Coeff: -0.187D-01 0.102D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.55D-07 MaxDP=7.52D-06 DE=-3.75D-08 OVMax= 1.44D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225925925762 Delta-E= 0.000000000022 Rises=F Damp=F + DIIS: error= 3.20D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -353.225925925785 IErMin= 2 ErrMin= 2.90D-06 + ErrMax= 3.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-09 BMatP= 1.48D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.280D-01 0.537D+00 0.491D+00 + Coeff: -0.280D-01 0.537D+00 0.491D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.13D-07 MaxDP=3.89D-06 DE= 2.24D-11 OVMax= 1.08D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225925926889 Delta-E= -0.000000001127 Rises=F Damp=F + DIIS: error= 9.58D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225925926889 IErMin= 4 ErrMin= 9.58D-07 + ErrMax= 9.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.98D-11 BMatP= 1.48D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.109D-01 0.150D+00 0.226D+00 0.635D+00 + Coeff: -0.109D-01 0.150D+00 0.226D+00 0.635D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=3.51D-08 MaxDP=1.17D-06 DE=-1.13D-09 OVMax= 2.90D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225925926955 Delta-E= -0.000000000066 Rises=F Damp=F + DIIS: error= 4.07D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225925926955 IErMin= 5 ErrMin= 4.07D-07 + ErrMax= 4.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-11 BMatP= 8.98D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.186D-02 0.625D-02 0.546D-01 0.342D+00 0.599D+00 + Coeff: -0.186D-02 0.625D-02 0.546D-01 0.342D+00 0.599D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.41D-08 MaxDP=4.93D-07 DE=-6.59D-11 OVMax= 1.12D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225925926964 Delta-E= -0.000000000009 Rises=F Damp=F + DIIS: error= 6.94D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225925926964 IErMin= 6 ErrMin= 6.94D-08 + ErrMax= 6.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-12 BMatP= 1.66D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.895D-03-0.212D-01-0.127D-01 0.472D-01 0.261D+00 0.725D+00 + Coeff: 0.895D-03-0.212D-01-0.127D-01 0.472D-01 0.261D+00 0.725D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.53D-09 MaxDP=1.79D-07 DE=-8.98D-12 OVMax= 3.15D-07 + + SCF Done: E(RwB97XD) = -353.225925927 A.U. after 7 cycles + NFock= 7 Conv=0.55D-08 -V/T= 2.0037 + KE= 3.519147318792D+02 PE=-1.260183817001D+03 EE= 3.393589263609D+02 + Leave Link 502 at Mon Aug 5 14:39:14 2024, MaxMem= 4294967296 cpu: 176.1 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6476. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:39:15 2024, MaxMem= 4294967296 cpu: 13.7 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:39:15 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 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 Mon Aug 5 14:39:24 2024, MaxMem= 4294967296 cpu: 139.5 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83466962D+00 1.12209214D+00 1.10842734D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.000167677 -0.000094106 -0.000071452 + 2 6 0.000132337 0.000332158 0.000055855 + 3 8 0.000055259 -0.000307114 0.000024253 + 4 7 -0.000049448 0.000336874 -0.000021832 + 5 7 0.000171155 -0.000081879 0.000073305 + 6 8 -0.000200104 -0.000220176 -0.000085045 + 7 1 0.000058477 0.000034243 0.000024916 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000336874 RMS 0.000158826 + Leave Link 716 at Mon Aug 5 14:39:24 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000374996 RMS 0.000168134 + Search for a local minimum. + Step number 21 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .16813D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 1 6 7 8 5 + 10 11 12 14 15 + 16 18 19 20 17 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.51434 + R2 0.01608 0.52349 + R3 0.03162 0.03338 0.24958 + R4 0.03513 0.00900 0.01741 0.35990 + R5 -0.03825 -0.00191 -0.01995 -0.00975 0.48511 + R6 0.02159 -0.02980 0.00748 0.12942 -0.02245 + A1 0.12082 0.07761 0.07900 0.01321 -0.02738 + A2 0.15323 -0.00351 0.00514 -0.02142 -0.02996 + A3 -0.08595 0.00453 0.02269 -0.00790 0.01354 + A4 -0.06728 -0.00102 -0.02783 0.02932 0.01642 + A5 0.15092 0.01373 -0.07186 0.09942 -0.02353 + A6 -0.07161 -0.00559 0.02401 0.01788 0.00876 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.69442 + A1 -0.05214 0.37921 + A2 -0.03626 0.10813 0.20549 + A3 0.01214 -0.04793 -0.11318 0.12737 + A4 0.02412 -0.06020 -0.09231 -0.01419 0.10651 + A5 0.07667 0.08724 0.00392 -0.02453 0.02061 + A6 -0.00634 0.03719 0.03311 -0.01736 -0.01575 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.47946 + A6 0.02643 0.11449 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Use linear search instead of GDIIS. + Eigenvalues --- -0.01395 -0.00607 0.04269 0.08398 0.10068 + Eigenvalues --- 0.11461 0.14922 0.23794 0.30754 0.40140 + Eigenvalues --- 0.47939 0.49530 0.59202 0.78713 1.59085 + Eigenvalue 1 is -1.39D-02 should be greater than 0.000000 Eigenvector: + D1 D2 D4 D3 A7 + 1 -0.83977 -0.41786 -0.30926 0.15006 0.04499 + A6 A2 A4 A5 R3 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalue 2 is -6.07D-03 should be greater than 0.000000 Eigenvector: + D2 D4 D3 D1 A7 + 1 -0.74392 0.51898 -0.40714 0.10676 0.00896 + A6 A2 A4 R3 A5 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + RFO step: Lambda=-1.39454725D-02 EMin=-1.39454696D-02 + I= 1 Eig= -1.39D-02 Dot1= -3.09D-11 + I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F + I= 2 Eig= -6.07D-03 Dot1= -5.94D-11 + I= 2 Stepn= -6.25D-02 RXN= 1.40D-01 EDone=F + Mixed 2 eigenvectors in step. Raw Step.Grad= 2.86D-11. + RFO eigenvector is Hessian eigenvector with negative curvature. + Taking step of 1.40D-01 in eigenvector direction(s). Step.Grad= -3.42D-05. + Skip linear search -- no minimum in search direction. + Iteration 1 RMS(Cart)= 0.02653126 RMS(Int)= 0.00118648 + Iteration 2 RMS(Cart)= 0.00154570 RMS(Int)= 0.00065586 + Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00065586 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065586 + ITry= 1 IFail=0 DXMaxC= 6.18D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + ClnCor: largest displacement from symmetrization is 6.71D-02 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17437 -0.00020 0.00000 0.00000 -0.00046 2.17391 + R2 2.45250 0.00003 0.00000 0.00000 -0.00076 2.45174 + R3 2.67767 0.00007 0.00000 0.00000 -0.00289 2.67478 + R4 2.46680 -0.00030 0.00000 0.00000 -0.00022 2.46658 + R5 1.90120 -0.00007 0.00000 0.00000 -0.00090 1.90030 + R6 2.26243 -0.00029 0.00000 0.00000 -0.00106 2.26137 + A1 2.08931 -0.00037 0.00000 0.00000 0.00213 2.09144 + A2 2.26743 -0.00015 0.00000 0.00000 0.00023 2.26767 + A3 1.91725 0.00008 0.00000 0.00000 0.00052 1.91777 + A4 2.09850 0.00007 0.00000 0.00000 -0.00075 2.09775 + A5 2.06877 -0.00023 0.00000 0.00000 -0.00016 2.06860 + A6 3.34306 0.00018 0.00000 0.00000 0.00006 3.34312 + A7 3.14159 0.00000 0.00000 0.00506 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 -0.11164 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 -0.00574 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 0.04420 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 -0.07109 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.000375 0.000015 NO + RMS Force 0.000168 0.000010 NO + Maximum Displacement 0.003595 0.000060 NO + RMS Displacement 0.001545 0.000040 NO + Predicted change in Energy=-2.858748D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:39:24 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226473 -0.517554 0.856106 + 2 6 0 1.175683 -0.651209 0.407381 + 3 8 0 0.042133 -1.056834 -0.076139 + 4 7 0 -0.925167 -0.110626 -0.491441 + 5 7 0 -0.881809 1.193816 -0.475634 + 6 8 0 0.103402 1.727747 -0.055766 + 7 1 0 -1.740713 -0.585339 -0.838934 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150381 0.000000 + 3 O 2.435415 1.297404 0.000000 + 4 N 3.451710 2.348123 1.415434 0.000000 + 5 N 3.789951 2.901225 2.465499 1.305258 0.000000 + 6 O 3.221850 2.650231 2.785329 2.151135 1.196667 + 7 H 4.314663 3.172223 1.995671 1.005594 2.008754 + 6 7 + 6 O 0.000000 + 7 H 3.060143 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 6.47D-06 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -2.260515 0.275155 0.000000 + 2 6 0 -1.153189 0.586934 0.000000 + 3 8 0 0.000000 1.181420 0.000000 + 4 7 0 1.188456 0.412639 0.000000 + 5 7 0 1.348204 -0.882806 0.000000 + 6 8 0 0.374613 -1.578602 0.000000 + 7 1 0 1.989207 1.020929 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6761708 3.2645395 2.2904512 + Leave Link 202 at Mon Aug 5 14:39:24 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.7396632692 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD 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=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + 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. + R6Disp: Grimme-D2 Dispersion energy= -0.0014822293 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.7381810399 Hartrees. + Leave Link 301 at Mon Aug 5 14:39:24 2024, MaxMem= 4294967296 cpu: 0.8 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.32D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + 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= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:39:24 2024, MaxMem= 4294967296 cpu: 3.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:39:24 2024, MaxMem= 4294967296 cpu: 0.4 + (Enter /usr/local/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 0.000010 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (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") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:39:24 2024, MaxMem= 4294967296 cpu: 2.0 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -353.225918156453 + DIIS: error= 1.11D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225918156453 IErMin= 1 ErrMin= 1.11D-04 + ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-06 BMatP= 4.78D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.938 Goal= None Shift= 0.000 + RMSDP=9.38D-06 MaxDP=1.87D-04 OVMax= 5.17D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -353.225922672804 Delta-E= -0.000004516350 Rises=F Damp=F + DIIS: error= 2.13D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225922672804 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 4.78D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.590D-01 0.106D+01 + Coeff: -0.590D-01 0.106D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.80D-06 MaxDP=8.24D-05 DE=-4.52D-06 OVMax= 1.67D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225922891558 Delta-E= -0.000000218754 Rises=F Damp=F + DIIS: error= 2.28D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.225922891558 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-08 BMatP= 1.57D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.501D-01 0.427D+00 0.623D+00 + Coeff: -0.501D-01 0.427D+00 0.623D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.10D-06 MaxDP=3.46D-05 DE=-2.19D-07 OVMax= 9.32D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225922939204 Delta-E= -0.000000047646 Rises=F Damp=F + DIIS: error= 1.22D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225922939204 IErMin= 4 ErrMin= 1.22D-05 + ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-08 BMatP= 7.70D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.168D-01 0.536D-01 0.362D+00 0.601D+00 + Coeff: -0.168D-01 0.536D-01 0.362D+00 0.601D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=6.02D-07 MaxDP=1.44D-05 DE=-4.76D-08 OVMax= 4.51D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225922959495 Delta-E= -0.000000020291 Rises=F Damp=F + DIIS: error= 3.21D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225922959495 IErMin= 5 ErrMin= 3.21D-06 + ErrMax= 3.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-09 BMatP= 2.46D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.218D-02-0.583D-01 0.452D-01 0.256D+00 0.755D+00 + Coeff: 0.218D-02-0.583D-01 0.452D-01 0.256D+00 0.755D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.62D-07 MaxDP=9.99D-06 DE=-2.03D-08 OVMax= 1.67D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225922961626 Delta-E= -0.000000002131 Rises=F Damp=F + DIIS: error= 1.05D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225922961626 IErMin= 6 ErrMin= 1.05D-06 + ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-10 BMatP= 2.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.257D-02-0.335D-01-0.142D-01 0.654D-01 0.359D+00 0.620D+00 + Coeff: 0.257D-02-0.335D-01-0.142D-01 0.654D-01 0.359D+00 0.620D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=8.82D-08 MaxDP=3.93D-06 DE=-2.13D-09 OVMax= 5.21D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225922961907 Delta-E= -0.000000000281 Rises=F Damp=F + DIIS: error= 3.39D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.225922961907 IErMin= 7 ErrMin= 3.39D-07 + ErrMax= 3.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-11 BMatP= 2.86D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.414D-03 0.221D-04-0.121D-01-0.237D-01-0.334D-01 0.157D+00 + Coeff-Com: 0.912D+00 + Coeff: 0.414D-03 0.221D-04-0.121D-01-0.237D-01-0.334D-01 0.157D+00 + Coeff: 0.912D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.91D-08 MaxDP=1.85D-06 DE=-2.81D-10 OVMax= 4.74D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -353.225922961949 Delta-E= -0.000000000042 Rises=F Damp=F + DIIS: error= 1.70D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.225922961949 IErMin= 8 ErrMin= 1.70D-07 + ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-12 BMatP= 2.10D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.178D-03 0.424D-02-0.193D-02-0.153D-01-0.559D-01-0.361D-01 + Coeff-Com: 0.342D+00 0.763D+00 + Coeff: -0.178D-03 0.424D-02-0.193D-02-0.153D-01-0.559D-01-0.361D-01 + Coeff: 0.342D+00 0.763D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.05D-08 MaxDP=9.59D-07 DE=-4.16D-11 OVMax= 1.28D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -353.225922961958 Delta-E= -0.000000000010 Rises=F Damp=F + DIIS: error= 3.74D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -353.225922961958 IErMin= 9 ErrMin= 3.74D-08 + ErrMax= 3.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-13 BMatP= 4.09D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.898D-04 0.131D-02 0.733D-03-0.280D-02-0.132D-01-0.279D-01 + Coeff-Com: 0.327D-01 0.235D+00 0.774D+00 + Coeff: -0.898D-04 0.131D-02 0.733D-03-0.280D-02-0.132D-01-0.279D-01 + Coeff: 0.327D-01 0.235D+00 0.774D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=7.23D-09 MaxDP=1.79D-07 DE=-9.78D-12 OVMax= 5.74D-07 + + SCF Done: E(RwB97XD) = -353.225922962 A.U. after 9 cycles + NFock= 9 Conv=0.72D-08 -V/T= 2.0037 + KE= 3.519221263524D+02 PE=-1.260293420323D+03 EE= 3.394071899687D+02 + Leave Link 502 at Mon Aug 5 14:39:35 2024, MaxMem= 4294967296 cpu: 175.1 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:39:36 2024, MaxMem= 4294967296 cpu: 13.3 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:39:36 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 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 Mon Aug 5 14:39:46 2024, MaxMem= 4294967296 cpu: 154.2 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83304531D+00 1.12209995D+00-9.10086941D-17 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000359531 0.000005798 0.000153616 + 2 6 -0.000162699 0.000513922 -0.000070593 + 3 8 0.000175630 -0.001046891 0.000077230 + 4 7 -0.000206407 0.000701324 -0.000089660 + 5 7 -0.000531081 -0.000163160 -0.000226591 + 6 8 0.000628024 0.000189749 0.000267959 + 7 1 -0.000262999 -0.000200743 -0.000111961 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001046891 RMS 0.000384707 + Leave Link 716 at Mon Aug 5 14:39:46 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000907026 RMS 0.000381198 + Search for a local minimum. + Step number 22 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .38120D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 6 7 8 5 11 + 12 9 15 16 13 + 19 20 17 21 22 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.50409 + R2 0.01946 0.52541 + R3 0.03359 0.03874 0.26689 + R4 0.03311 0.01172 0.02390 0.36161 + R5 -0.03270 -0.00016 -0.01510 -0.00663 0.48650 + R6 0.01918 -0.02312 0.02011 0.13306 -0.01417 + A1 0.09932 0.08093 0.08864 0.01087 -0.02246 + A2 0.13704 0.00045 0.01696 -0.02160 -0.02489 + A3 -0.07868 0.00222 0.01546 -0.00847 0.01082 + A4 -0.05836 -0.00268 -0.03242 0.03008 0.01408 + A5 0.13655 0.01775 -0.06035 0.09962 -0.01848 + A6 -0.06762 -0.00672 0.02150 0.01805 0.00725 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.70493 + A1 -0.06437 0.36572 + A2 -0.04243 0.09998 0.20206 + A3 0.01383 -0.04554 -0.11310 0.12821 + A4 0.02860 -0.05444 -0.08896 -0.01511 0.10408 + A5 0.07228 0.07972 0.00089 -0.02456 0.02367 + A6 -0.00519 0.04057 0.03512 -0.01798 -0.01715 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.47683 + A6 0.02824 0.11375 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.01395 -0.00607 0.04269 0.08695 0.10068 + Eigenvalues --- 0.11482 0.15467 0.23713 0.30392 0.40543 + Eigenvalues --- 0.48032 0.49588 0.59808 0.79778 1.56510 + Eigenvalue 1 is -1.39D-02 should be greater than 0.000000 Eigenvector: + D1 D2 D4 D3 A7 + 1 0.83984 0.41778 0.30920 -0.15000 -0.04499 + A6 A4 A2 R6 A1 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalue 2 is -6.07D-03 should be greater than 0.000000 Eigenvector: + D2 D4 D3 D1 A7 + 1 -0.74406 0.51885 -0.40701 0.10691 0.00896 + A6 A2 A4 A5 R1 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Use linear search instead of GDIIS. + RFO step: Lambda=-1.39454723D-02 EMin=-1.39454693D-02 + I= 1 Eig= -1.39D-02 Dot1= 3.88D-11 + I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F + I= 2 Eig= -6.07D-03 Dot1= -6.54D-11 + I= 2 Stepn= 6.25D-02 RXN= 1.40D-01 EDone=F + Mixed 2 eigenvectors in step. Raw Step.Grad= -2.66D-11. + RFO eigenvector is Hessian eigenvector with negative curvature. + Taking step of 1.40D-01 in eigenvector direction(s). Step.Grad= 7.94D-05. + Skip linear search -- no minimum in search direction. + Iteration 1 RMS(Cart)= 0.02646653 RMS(Int)= 0.00118473 + Iteration 2 RMS(Cart)= 0.00154192 RMS(Int)= 0.00065577 + Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00065577 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065577 + ITry= 1 IFail=0 DXMaxC= 6.15D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + ClnCor: largest displacement from symmetrization is 6.69D-02 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17391 0.00039 0.00000 0.00000 -0.00046 2.17345 + R2 2.45174 0.00036 0.00000 0.00000 -0.00076 2.45098 + R3 2.67478 0.00066 0.00000 0.00000 -0.00288 2.67191 + R4 2.46658 0.00003 0.00000 0.00000 -0.00022 2.46636 + R5 1.90030 0.00035 0.00000 0.00000 -0.00091 1.89939 + R6 2.26137 0.00070 0.00000 0.00000 -0.00106 2.26031 + A1 2.09144 -0.00091 0.00000 0.00000 0.00213 2.09356 + A2 2.26767 -0.00038 0.00000 0.00000 0.00023 2.26790 + A3 1.91777 0.00016 0.00000 0.00000 0.00052 1.91829 + A4 2.09775 0.00022 0.00000 0.00000 -0.00075 2.09700 + A5 2.06860 -0.00031 0.00000 0.00000 -0.00016 2.06844 + A6 3.34312 0.00011 0.00000 0.00000 0.00006 3.34318 + A7 3.14159 0.00000 0.00000 -0.00506 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 0.11166 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00572 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 -0.04419 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 0.07108 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.000907 0.000015 NO + RMS Force 0.000381 0.000010 NO + Maximum Displacement 0.003585 0.000060 NO + RMS Displacement 0.001541 0.000040 NO + Predicted change in Energy=-7.922436D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:39:46 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226694 -0.519451 0.856204 + 2 6 0 1.175943 -0.651375 0.407493 + 3 8 0 0.042214 -1.055115 -0.076108 + 4 7 0 -0.924654 -0.110662 -0.491221 + 5 7 0 -0.882417 1.193705 -0.475894 + 6 8 0 0.101956 1.728207 -0.056385 + 7 1 0 -1.739734 -0.585307 -0.838515 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150140 0.000000 + 3 O 2.434767 1.297003 0.000000 + 4 N 3.451617 2.347886 1.413912 0.000000 + 5 N 3.791564 2.901989 2.464135 1.305140 0.000000 + 6 O 3.224794 2.651612 2.784034 2.150454 1.196106 + 7 H 4.313810 3.171446 1.994323 1.005114 2.007827 + 6 7 + 6 O 0.000000 + 7 H 3.058741 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 7.55D-06 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -2.261241 0.277022 0.000000 + 2 6 0 -1.153682 0.587079 0.000000 + 3 8 0 0.000000 1.179729 0.000000 + 4 7 0 1.187712 0.412599 0.000000 + 5 7 0 1.348645 -0.882581 0.000000 + 6 8 0 0.376039 -1.578792 0.000000 + 7 1 0 1.987975 1.020739 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6891334 3.2617899 2.2902487 + Leave Link 202 at Mon Aug 5 14:39:46 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.7935476745 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD 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=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + 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. + R6Disp: Grimme-D2 Dispersion energy= -0.0014817595 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.7920659150 Hartrees. + Leave Link 301 at Mon Aug 5 14:39:46 2024, MaxMem= 4294967296 cpu: 0.9 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.31D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + 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= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:39:46 2024, MaxMem= 4294967296 cpu: 3.6 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:39:46 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/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 0.000011 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (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") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:39:47 2024, MaxMem= 4294967296 cpu: 2.8 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -353.225910239642 + DIIS: error= 1.10D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225910239642 IErMin= 1 ErrMin= 1.10D-04 + ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-06 BMatP= 4.77D-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= 0.938 Goal= None Shift= 0.000 + RMSDP=9.37D-06 MaxDP=1.88D-04 OVMax= 5.16D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -353.225914742273 Delta-E= -0.000004502631 Rises=F Damp=F + DIIS: error= 2.13D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225914742273 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 4.77D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.588D-01 0.106D+01 + Coeff: -0.588D-01 0.106D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.80D-06 MaxDP=8.23D-05 DE=-4.50D-06 OVMax= 1.67D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225914959721 Delta-E= -0.000000217447 Rises=F Damp=F + DIIS: error= 2.29D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.225914959721 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-08 BMatP= 1.57D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.501D-01 0.429D+00 0.621D+00 + Coeff: -0.501D-01 0.429D+00 0.621D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.10D-06 MaxDP=3.46D-05 DE=-2.17D-07 OVMax= 9.35D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225915007735 Delta-E= -0.000000048014 Rises=F Damp=F + DIIS: error= 1.21D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225915007735 IErMin= 4 ErrMin= 1.21D-05 + ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-08 BMatP= 7.74D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.168D-01 0.538D-01 0.361D+00 0.602D+00 + Coeff: -0.168D-01 0.538D-01 0.361D+00 0.602D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=6.02D-07 MaxDP=1.44D-05 DE=-4.80D-08 OVMax= 4.50D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225915027946 Delta-E= -0.000000020211 Rises=F Damp=F + DIIS: error= 3.21D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225915027946 IErMin= 5 ErrMin= 3.21D-06 + ErrMax= 3.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-09 BMatP= 2.45D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.216D-02-0.582D-01 0.451D-01 0.257D+00 0.754D+00 + Coeff: 0.216D-02-0.582D-01 0.451D-01 0.257D+00 0.754D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.61D-07 MaxDP=9.95D-06 DE=-2.02D-08 OVMax= 1.66D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225915030064 Delta-E= -0.000000002118 Rises=F Damp=F + DIIS: error= 1.04D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225915030064 IErMin= 6 ErrMin= 1.04D-06 + ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-10 BMatP= 2.04D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.256D-02-0.335D-01-0.141D-01 0.654D-01 0.359D+00 0.621D+00 + Coeff: 0.256D-02-0.335D-01-0.141D-01 0.654D-01 0.359D+00 0.621D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=8.80D-08 MaxDP=3.93D-06 DE=-2.12D-09 OVMax= 5.19D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225915030341 Delta-E= -0.000000000278 Rises=F Damp=F + DIIS: error= 3.38D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.225915030341 IErMin= 7 ErrMin= 3.38D-07 + ErrMax= 3.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-11 BMatP= 2.84D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.416D-03-0.285D-04-0.121D-01-0.236D-01-0.328D-01 0.157D+00 + Coeff-Com: 0.911D+00 + Coeff: 0.416D-03-0.285D-04-0.121D-01-0.236D-01-0.328D-01 0.157D+00 + Coeff: 0.911D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.88D-08 MaxDP=1.83D-06 DE=-2.78D-10 OVMax= 4.69D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -353.225915030385 Delta-E= -0.000000000044 Rises=F Damp=F + DIIS: error= 1.68D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.225915030385 IErMin= 8 ErrMin= 1.68D-07 + ErrMax= 1.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-12 BMatP= 2.09D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.177D-03 0.421D-02-0.190D-02-0.152D-01-0.555D-01-0.360D-01 + Coeff-Com: 0.340D+00 0.764D+00 + Coeff: -0.177D-03 0.421D-02-0.190D-02-0.152D-01-0.555D-01-0.360D-01 + Coeff: 0.340D+00 0.764D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.03D-08 MaxDP=9.55D-07 DE=-4.40D-11 OVMax= 1.27D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -353.225915030395 Delta-E= -0.000000000010 Rises=F Damp=F + DIIS: error= 3.61D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -353.225915030395 IErMin= 9 ErrMin= 3.61D-08 + ErrMax= 3.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-13 BMatP= 4.02D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.886D-04 0.128D-02 0.736D-03-0.273D-02-0.129D-01-0.276D-01 + Coeff-Com: 0.309D-01 0.231D+00 0.779D+00 + Coeff: -0.886D-04 0.128D-02 0.736D-03-0.273D-02-0.129D-01-0.276D-01 + Coeff: 0.309D-01 0.231D+00 0.779D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=7.20D-09 MaxDP=1.79D-07 DE=-1.00D-11 OVMax= 5.71D-07 + + SCF Done: E(RwB97XD) = -353.225915030 A.U. after 9 cycles + NFock= 9 Conv=0.72D-08 -V/T= 2.0037 + KE= 3.519295171086D+02 PE=-1.260402893439D+03 EE= 3.394553953852D+02 + Leave Link 502 at Mon Aug 5 14:39:58 2024, MaxMem= 4294967296 cpu: 183.0 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:39:59 2024, MaxMem= 4294967296 cpu: 14.3 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:39:59 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 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 Mon Aug 5 14:40:08 2024, MaxMem= 4294967296 cpu: 143.8 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83142544D+00 1.12210289D+00-6.85630812D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000883815 0.000103344 0.000377439 + 2 6 -0.000455184 0.000695261 -0.000195951 + 3 8 0.000300906 -0.001787728 0.000132306 + 4 7 -0.000364283 0.001070852 -0.000157892 + 5 7 -0.001234053 -0.000246748 -0.000526797 + 6 8 0.001455479 0.000602320 0.000620671 + 7 1 -0.000586680 -0.000437301 -0.000249777 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001787728 RMS 0.000743133 + Leave Link 716 at Mon Aug 5 14:40:08 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001690999 RMS 0.000740503 + Search for a local minimum. + Step number 23 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .74050D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 7 8 5 10 11 + 12 14 15 16 18 + 19 20 22 23 17 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.49499 + R2 0.01912 0.52549 + R3 0.03312 0.03940 0.26980 + R4 0.02979 0.01184 0.02492 0.36098 + R5 -0.03237 -0.00012 -0.01464 -0.00644 0.48653 + R6 0.01150 -0.02320 0.02109 0.13076 -0.01380 + A1 0.09273 0.08155 0.09135 0.01025 -0.02189 + A2 0.13076 0.00103 0.01982 -0.02209 -0.02443 + A3 -0.07571 0.00189 0.01382 -0.00839 0.01059 + A4 -0.05505 -0.00292 -0.03363 0.03048 0.01383 + A5 0.13022 0.01828 -0.05767 0.09898 -0.01801 + A6 -0.06488 -0.00678 0.02093 0.01861 0.00714 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.69867 + A1 -0.06838 0.36542 + A2 -0.04616 0.10046 0.20312 + A3 0.01545 -0.04629 -0.11410 0.12895 + A4 0.03071 -0.05417 -0.08902 -0.01486 0.10388 + A5 0.06846 0.07980 0.00149 -0.02530 0.02380 + A6 -0.00323 0.04123 0.03564 -0.01811 -0.01752 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.47701 + A6 0.02889 0.11330 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Use linear search instead of GDIIS. + Skip linear search -- no minimum in search direction. + Steepest descent instead of Quadratic search. + Steepest descent step scaled to max of 0.05000. + Iteration 1 RMS(Cart)= 0.04747978 RMS(Int)= 0.00053459 + Iteration 2 RMS(Cart)= 0.00156679 RMS(Int)= 0.00000066 + Iteration 3 RMS(Cart)= 0.00000077 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=T + ClnCor: largest displacement from symmetrization is 1.47D-08 for atom 6. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17345 0.00096 0.00000 0.02848 0.02848 2.20193 + R2 2.45098 0.00068 0.00000 0.02015 0.02015 2.47113 + R3 2.67191 0.00126 0.00000 0.03712 0.03712 2.70902 + R4 2.46636 0.00037 0.00000 0.01087 0.01087 2.47723 + R5 1.89939 0.00077 0.00000 0.02268 0.02268 1.92207 + R6 2.26031 0.00169 0.00000 0.05000 0.05000 2.31031 + A1 2.09356 -0.00143 0.00000 -0.04241 -0.04241 2.05115 + A2 2.26790 -0.00061 0.00000 -0.01792 -0.01792 2.24998 + A3 1.91829 0.00023 0.00000 0.00682 0.00682 1.92511 + A4 2.09700 0.00038 0.00000 0.01110 0.01110 2.10809 + A5 2.06844 -0.00039 0.00000 -0.01149 -0.01149 2.05695 + A6 3.34318 0.00004 0.00000 0.00112 0.00112 3.34431 + A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + 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 + Item Value Threshold Converged? + Maximum Force 0.001691 0.000015 NO + RMS Force 0.000741 0.000010 NO + Maximum Displacement 0.108449 0.000060 NO + RMS Displacement 0.048683 0.000040 NO + Predicted change in Energy=-2.114960D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:40:08 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.222898 -0.462062 0.854463 + 2 6 0 1.163072 -0.634470 0.401958 + 3 8 0 0.033656 -1.084367 -0.079704 + 4 7 0 -0.939797 -0.118570 -0.497675 + 5 7 0 -0.866484 1.189959 -0.469078 + 6 8 0 0.157596 1.695292 -0.032541 + 7 1 0 -1.770940 -0.585780 -0.851849 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.165211 0.000000 + 3 O 2.460226 1.307664 0.000000 + 4 N 3.456719 2.344685 1.433553 0.000000 + 5 N 3.745025 2.864671 2.476777 1.310893 0.000000 + 6 O 3.115513 2.574405 2.782821 2.170418 1.222565 + 7 H 4.344830 3.191054 2.025182 1.017115 2.029237 + 6 7 + 6 O 0.000000 + 7 H 3.097387 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 1.27D-02 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -2.243671 0.200093 0.000000 + 2 6 0 -1.135974 0.561650 0.000000 + 3 8 0 0.000000 1.209377 0.000000 + 4 7 0 1.205185 0.433101 0.000000 + 5 7 0 1.345127 -0.870300 0.000000 + 6 8 0 0.331368 -1.553645 0.000000 + 7 1 0 2.018417 1.043984 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.3926386 3.3742608 2.3167943 + Leave Link 202 at Mon Aug 5 14:40:08 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 214.8359733205 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD 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=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + 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. + R6Disp: Grimme-D2 Dispersion energy= -0.0014708351 Hartrees. + Nuclear repulsion after empirical dispersion term = 214.8345024854 Hartrees. + Leave Link 301 at Mon Aug 5 14:40:08 2024, MaxMem= 4294967296 cpu: 0.9 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2444 LenP2D= 6483. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.65D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + 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= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:40:09 2024, MaxMem= 4294967296 cpu: 3.4 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:40:09 2024, MaxMem= 4294967296 cpu: 0.5 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999989 0.000000 0.000000 -0.004625 Ang= -0.53 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (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") + The electronic state of the initial guess is 1-A'. + Generating alternative initial guess. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 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= -340.410325757256 + Leave Link 401 at Mon Aug 5 14:40:09 2024, MaxMem= 4294967296 cpu: 6.8 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -353.220412802666 + DIIS: error= 3.06D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.220412802666 IErMin= 1 ErrMin= 3.06D-03 + ErrMax= 3.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-03 BMatP= 3.71D-03 + IDIUse=3 WtCom= 9.69D-01 WtEn= 3.06D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.938 Goal= None Shift= 0.000 + GapD= 0.938 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.63D-04 MaxDP=5.69D-03 OVMax= 1.23D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -353.223683606295 Delta-E= -0.003270803630 Rises=F Damp=F + DIIS: error= 5.35D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.223683606295 IErMin= 2 ErrMin= 5.35D-04 + ErrMax= 5.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-04 BMatP= 3.71D-03 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.35D-03 + Coeff-Com: -0.407D-01 0.104D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.405D-01 0.104D+01 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=7.90D-05 MaxDP=2.34D-03 DE=-3.27D-03 OVMax= 3.79D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -353.223854092119 Delta-E= -0.000170485823 Rises=F Damp=F + DIIS: error= 3.39D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.223854092119 IErMin= 3 ErrMin= 3.39D-04 + ErrMax= 3.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-05 BMatP= 1.24D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.39D-03 + Coeff-Com: -0.392D-01 0.247D+00 0.792D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.391D-01 0.246D+00 0.793D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=2.10D-05 MaxDP=4.18D-04 DE=-1.70D-04 OVMax= 1.26D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -353.223872897165 Delta-E= -0.000018805047 Rises=F Damp=F + DIIS: error= 1.60D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.223872897165 IErMin= 4 ErrMin= 1.60D-04 + ErrMax= 1.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-06 BMatP= 2.10D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03 + Coeff-Com: -0.973D-02 0.134D-01 0.273D+00 0.724D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.971D-02 0.134D-01 0.272D+00 0.724D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.07D-05 MaxDP=2.59D-04 DE=-1.88D-05 OVMax= 7.43D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -353.223874924860 Delta-E= -0.000002027695 Rises=F Damp=F + DIIS: error= 1.57D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.223874924860 IErMin= 5 ErrMin= 1.57D-04 + ErrMax= 1.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-06 BMatP= 3.63D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.57D-03 + Coeff-Com: 0.248D-02-0.500D-01-0.119D-02 0.486D+00 0.562D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.273D+00 0.727D+00 + Coeff: 0.248D-02-0.499D-01-0.119D-02 0.486D+00 0.563D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=5.29D-06 MaxDP=1.61D-04 DE=-2.03D-06 OVMax= 3.67D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -353.223857653585 Delta-E= 0.000017271274 Rises=F Damp=F + DIIS: error= 3.60D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.223857653585 IErMin= 1 ErrMin= 3.60D-05 + ErrMax= 3.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-07 BMatP= 4.49D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=5.29D-06 MaxDP=1.61D-04 DE= 1.73D-05 OVMax= 2.35D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -353.223858026889 Delta-E= -0.000000373303 Rises=F Damp=F + DIIS: error= 3.61D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.223858026889 IErMin= 1 ErrMin= 3.60D-05 + ErrMax= 3.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.69D-08 BMatP= 4.49D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.152D+00 0.848D+00 + Coeff: 0.152D+00 0.848D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=2.28D-06 MaxDP=5.96D-05 DE=-3.73D-07 OVMax= 1.30D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -353.223858006659 Delta-E= 0.000000020229 Rises=F Damp=F + DIIS: error= 3.89D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -353.223858026889 IErMin= 1 ErrMin= 3.60D-05 + ErrMax= 3.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 8.69D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.704D-01 0.576D+00 0.495D+00 + Coeff: -0.704D-01 0.576D+00 0.495D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=9.64D-07 MaxDP=3.29D-05 DE= 2.02D-08 OVMax= 9.84D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -353.223858103707 Delta-E= -0.000000097048 Rises=F Damp=F + DIIS: error= 3.94D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.223858103707 IErMin= 4 ErrMin= 3.94D-06 + ErrMax= 3.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-09 BMatP= 8.69D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.361D-01 0.221D+00 0.211D+00 0.604D+00 + Coeff: -0.361D-01 0.221D+00 0.211D+00 0.604D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.72D-07 MaxDP=6.21D-06 DE=-9.70D-08 OVMax= 1.22D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -353.223858105182 Delta-E= -0.000000001475 Rises=F Damp=F + DIIS: error= 1.14D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.223858105182 IErMin= 5 ErrMin= 1.14D-06 + ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-10 BMatP= 1.92D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.297D-02-0.557D-01-0.405D-01 0.235D+00 0.859D+00 + Coeff: 0.297D-02-0.557D-01-0.405D-01 0.235D+00 0.859D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.33D-07 MaxDP=3.67D-06 DE=-1.47D-09 OVMax= 8.41D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -353.223858105571 Delta-E= -0.000000000389 Rises=F Damp=F + DIIS: error= 4.62D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.223858105571 IErMin= 6 ErrMin= 4.62D-07 + ErrMax= 4.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-11 BMatP= 2.98D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.426D-02-0.400D-01-0.330D-01 0.176D-01 0.310D+00 0.741D+00 + Coeff: 0.426D-02-0.400D-01-0.330D-01 0.176D-01 0.310D+00 0.741D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=4.17D-08 MaxDP=1.14D-06 DE=-3.89D-10 OVMax= 3.22D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -353.223858105623 Delta-E= -0.000000000051 Rises=F Damp=F + DIIS: error= 1.89D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.223858105623 IErMin= 7 ErrMin= 1.89D-07 + ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-11 BMatP= 3.32D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.187D-02-0.129D-01-0.110D-01-0.289D-01 0.364D-01 0.429D+00 + Coeff-Com: 0.586D+00 + Coeff: 0.187D-02-0.129D-01-0.110D-01-0.289D-01 0.364D-01 0.429D+00 + Coeff: 0.586D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=2.11D-08 MaxDP=5.62D-07 DE=-5.14D-11 OVMax= 1.47D-06 + + Cycle 13 Pass 1 IDiag 1: + E= -353.223858105632 Delta-E= -0.000000000009 Rises=F Damp=F + DIIS: error= 1.09D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.223858105632 IErMin= 8 ErrMin= 1.09D-07 + ErrMax= 1.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-12 BMatP= 1.32D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.358D-03 0.506D-02 0.415D-02-0.212D-01-0.703D-01 0.275D-01 + Coeff-Com: 0.268D+00 0.787D+00 + Coeff: -0.358D-03 0.506D-02 0.415D-02-0.212D-01-0.703D-01 0.275D-01 + Coeff: 0.268D+00 0.787D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.26D-08 MaxDP=3.75D-07 DE=-9.44D-12 OVMax= 8.57D-07 + + Cycle 14 Pass 1 IDiag 1: + E= -353.223858105637 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 3.10D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -353.223858105637 IErMin= 9 ErrMin= 3.10D-08 + ErrMax= 3.10D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-13 BMatP= 1.55D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.291D-03 0.305D-02 0.246D-02-0.458D-02-0.292D-01-0.400D-01 + Coeff-Com: -0.258D-02 0.290D+00 0.781D+00 + Coeff: -0.291D-03 0.305D-02 0.246D-02-0.458D-02-0.292D-01-0.400D-01 + Coeff: -0.258D-02 0.290D+00 0.781D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=4.47D-09 MaxDP=1.86D-07 DE=-4.89D-12 OVMax= 2.97D-07 + + SCF Done: E(RwB97XD) = -353.223858106 A.U. after 14 cycles + NFock= 14 Conv=0.45D-08 -V/T= 2.0044 + KE= 3.516797772392D+02 PE=-1.258376313503D+03 EE= 3.386381756729D+02 + Leave Link 502 at Mon Aug 5 14:40:23 2024, MaxMem= 4294967296 cpu: 221.4 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2444 LenP2D= 6483. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:40:24 2024, MaxMem= 4294967296 cpu: 14.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:40:24 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 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 Mon Aug 5 14:40:34 2024, MaxMem= 4294967296 cpu: 147.9 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.87553535D+00 1.17317229D+00-6.25536724D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.030095120 -0.006673119 -0.012845746 + 2 6 0.025470081 0.000661387 0.010882001 + 3 8 0.000276670 0.011309981 0.000094635 + 4 7 0.000375497 0.001052594 0.000158255 + 5 7 0.027318875 0.003794240 0.011665459 + 6 8 -0.031164796 -0.014228610 -0.013287063 + 7 1 0.007818794 0.004083527 0.003332459 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.031164796 RMS 0.014389271 + Leave Link 716 at Mon Aug 5 14:40:34 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.036725069 RMS 0.013400051 + Search for a local minimum. + Step number 24 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .13400D-01 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 8 5 10 11 12 + 14 15 16 18 19 + 20 22 23 24 17 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.48558 + R2 0.01660 0.52475 + R3 0.02895 0.03841 0.26894 + R4 0.02621 0.01100 0.02381 0.35984 + R5 -0.03502 -0.00104 -0.01602 -0.00740 0.48541 + R6 -0.00153 -0.02674 0.01592 0.12613 -0.01787 + A1 0.09204 0.08254 0.09382 0.01071 -0.02088 + A2 0.12947 0.00166 0.02163 -0.02188 -0.02382 + A3 -0.07506 0.00157 0.01284 -0.00853 0.01031 + A4 -0.05441 -0.00323 -0.03447 0.03040 0.01351 + A5 0.12824 0.01858 -0.05649 0.09885 -0.01774 + A6 -0.06390 -0.00668 0.02102 0.01885 0.00719 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.68074 + A1 -0.06655 0.36540 + A2 -0.04564 0.10069 0.20353 + A3 0.01515 -0.04661 -0.11448 0.12924 + A4 0.03049 -0.05408 -0.08905 -0.01476 0.10381 + A5 0.06769 0.07997 0.00178 -0.02559 0.02381 + A6 -0.00218 0.04160 0.03588 -0.01821 -0.01767 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.47713 + A6 0.02915 0.11323 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Use linear search instead of GDIIS. + Energy rises -- skip Quadratic/GDIIS search. + Quartic linear search produced a step of -1.00000. + Iteration 1 RMS(Cart)= 0.04617886 RMS(Int)= 0.00059315 + Iteration 2 RMS(Cart)= 0.00094853 RMS(Int)= 0.00000019 + Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000001 + ITry= 1 IFail=0 DXMaxC= 1.01D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T + ClnCor: largest displacement from symmetrization is 1.53D-08 for atom 5. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.20193 -0.03335 -0.02756 0.00000 -0.02756 2.17437 + R2 2.47113 -0.00680 -0.01863 0.00000 -0.01863 2.45250 + R3 2.70902 -0.00706 -0.03135 0.00000 -0.03135 2.67767 + R4 2.47723 -0.01066 -0.01043 0.00000 -0.01043 2.46680 + R5 1.92207 -0.00943 -0.02087 0.00000 -0.02087 1.90120 + R6 2.31031 -0.03673 -0.04788 0.00000 -0.04788 2.26243 + A1 2.05115 0.01360 0.03816 0.00000 0.03816 2.08931 + A2 2.24998 0.00761 0.01745 0.00000 0.01745 2.26743 + A3 1.92511 -0.00406 -0.00786 0.00000 -0.00786 1.91725 + A4 2.10809 -0.00355 -0.00959 0.00000 -0.00959 2.09850 + A5 2.05695 0.00241 0.01182 0.00000 0.01182 2.06877 + A6 3.34431 0.00389 -0.00125 0.00000 -0.00125 3.34306 + A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + 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 + Item Value Threshold Converged? + Maximum Force 0.036725 0.000015 NO + RMS Force 0.013400 0.000010 NO + Maximum Displacement 0.101291 0.000060 NO + RMS Displacement 0.045808 0.000040 NO + Predicted change in Energy=-3.039483D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:40:34 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226248 -0.515663 0.856005 + 2 6 0 1.175418 -0.651049 0.407268 + 3 8 0 0.042047 -1.058556 -0.076172 + 4 7 0 -0.925682 -0.110585 -0.491661 + 5 7 0 -0.881194 1.193931 -0.475371 + 6 8 0 0.104859 1.727283 -0.055143 + 7 1 0 -1.741696 -0.585359 -0.839354 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150625 0.000000 + 3 O 2.436066 1.297808 0.000000 + 4 N 3.451804 2.348360 1.416961 0.000000 + 5 N 3.788333 2.900458 2.466866 1.305376 0.000000 + 6 O 3.218896 2.648846 2.786626 2.151818 1.197229 + 7 H 4.315515 3.173001 1.997023 1.006071 2.009681 + 6 7 + 6 O 0.000000 + 7 H 3.061546 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 1.27D-02 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -2.259785 0.273285 0.000000 + 2 6 0 -1.152693 0.586790 0.000000 + 3 8 0 0.000000 1.183115 0.000000 + 4 7 0 1.189204 0.412678 0.000000 + 5 7 0 1.347762 -0.883033 0.000000 + 6 8 0 0.373182 -1.578410 0.000000 + 7 1 0 1.990441 1.021116 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6632201 3.2673000 2.2906540 + Leave Link 202 at Mon Aug 5 14:40:34 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.6857153954 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD 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=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + 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. + R6Disp: Grimme-D2 Dispersion energy= -0.0014826969 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.6842326985 Hartrees. + Leave Link 301 at Mon Aug 5 14:40:34 2024, MaxMem= 4294967296 cpu: 0.9 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6476. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.32D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + 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= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:40:34 2024, MaxMem= 4294967296 cpu: 3.5 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:40:34 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l401.exe) + Lowest energy 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. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999989 0.000000 0.000000 0.004601 Ang= 0.53 deg. + Guess basis will be translated and rotated to current coordinates. + CkInt1: FT= 1.23D-06 + Max alpha theta= 1.288 degrees. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (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") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:40:34 2024, MaxMem= 4294967296 cpu: 4.0 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + An orbital has undefined symmetry, so N**3 symmetry is turned off. + + Cycle 1 Pass 0 IDiag 1: + E= -353.225930772681 + DIIS: error= 1.66D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225930772681 IErMin= 1 ErrMin= 1.66D-05 + ErrMax= 1.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.21D-08 BMatP= 9.21D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 15.411 Goal= None Shift= 0.000 + RMSDP=2.18D-06 MaxDP=4.51D-05 OVMax= 3.10D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 2 Pass 1 IDiag 1: + E= -353.225925888267 Delta-E= 0.000004884414 Rises=F Damp=F + DIIS: error= 1.58D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225925888267 IErMin= 1 ErrMin= 1.58D-05 + ErrMax= 1.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.30D-08 BMatP= 8.30D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.18D-06 MaxDP=4.51D-05 DE= 4.88D-06 OVMax= 2.89D-05 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225925925792 Delta-E= -0.000000037526 Rises=F Damp=F + DIIS: error= 2.90D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225925925792 IErMin= 2 ErrMin= 2.90D-06 + ErrMax= 2.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-09 BMatP= 8.30D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.187D-01 0.102D+01 + Coeff: -0.187D-01 0.102D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.55D-07 MaxDP=7.52D-06 DE=-3.75D-08 OVMax= 1.44D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225925925766 Delta-E= 0.000000000026 Rises=F Damp=F + DIIS: error= 3.20D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -353.225925925792 IErMin= 2 ErrMin= 2.90D-06 + ErrMax= 3.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-09 BMatP= 1.48D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.280D-01 0.537D+00 0.491D+00 + Coeff: -0.280D-01 0.537D+00 0.491D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.13D-07 MaxDP=3.89D-06 DE= 2.61D-11 OVMax= 1.08D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225925926889 Delta-E= -0.000000001123 Rises=F Damp=F + DIIS: error= 9.58D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225925926889 IErMin= 4 ErrMin= 9.58D-07 + ErrMax= 9.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.98D-11 BMatP= 1.48D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.109D-01 0.150D+00 0.226D+00 0.635D+00 + Coeff: -0.109D-01 0.150D+00 0.226D+00 0.635D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=3.51D-08 MaxDP=1.17D-06 DE=-1.12D-09 OVMax= 2.90D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225925926955 Delta-E= -0.000000000067 Rises=F Damp=F + DIIS: error= 4.07D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225925926955 IErMin= 5 ErrMin= 4.07D-07 + ErrMax= 4.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-11 BMatP= 8.98D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.186D-02 0.625D-02 0.546D-01 0.342D+00 0.599D+00 + Coeff: -0.186D-02 0.625D-02 0.546D-01 0.342D+00 0.599D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.41D-08 MaxDP=4.93D-07 DE=-6.65D-11 OVMax= 1.12D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225925926966 Delta-E= -0.000000000011 Rises=F Damp=F + DIIS: error= 6.94D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225925926966 IErMin= 6 ErrMin= 6.94D-08 + ErrMax= 6.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-12 BMatP= 1.66D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.895D-03-0.212D-01-0.127D-01 0.472D-01 0.261D+00 0.725D+00 + Coeff: 0.895D-03-0.212D-01-0.127D-01 0.472D-01 0.261D+00 0.725D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.53D-09 MaxDP=1.79D-07 DE=-1.09D-11 OVMax= 3.15D-07 + + SCF Done: E(RwB97XD) = -353.225925927 A.U. after 7 cycles + NFock= 7 Conv=0.55D-08 -V/T= 2.0037 + KE= 3.519147318429D+02 PE=-1.260183816713D+03 EE= 3.393589262450D+02 + Leave Link 502 at Mon Aug 5 14:40:45 2024, MaxMem= 4294967296 cpu: 174.6 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6476. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:40:46 2024, MaxMem= 4294967296 cpu: 14.5 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:40:46 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 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 Mon Aug 5 14:40:55 2024, MaxMem= 4294967296 cpu: 142.7 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83466962D+00 1.12209215D+00-5.49977534D-17 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.000167682 -0.000094106 -0.000071454 + 2 6 0.000132343 0.000332157 0.000055857 + 3 8 0.000055258 -0.000307112 0.000024252 + 4 7 -0.000049447 0.000336875 -0.000021831 + 5 7 0.000171159 -0.000081879 0.000073307 + 6 8 -0.000200109 -0.000220177 -0.000085048 + 7 1 0.000058478 0.000034243 0.000024916 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000336875 RMS 0.000158827 + Leave Link 716 at Mon Aug 5 14:40:55 2024, MaxMem= 4294967296 cpu: 0.4 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000374994 RMS 0.000168134 + Search for a local minimum. + Step number 25 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .16813D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 5 10 11 12 14 + 15 16 18 19 20 + 22 23 24 25 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.48463 + R2 0.01670 0.52476 + R3 0.02917 0.03848 0.26921 + R4 0.02597 0.01106 0.02398 0.35984 + R5 -0.03488 -0.00104 -0.01598 -0.00734 0.48541 + R6 -0.00186 -0.02668 0.01618 0.12609 -0.01779 + A1 0.09162 0.08264 0.09421 0.01068 -0.02077 + A2 0.12904 0.00178 0.02204 -0.02187 -0.02370 + A3 -0.07487 0.00150 0.01261 -0.00855 0.01024 + A4 -0.05417 -0.00328 -0.03465 0.03042 0.01345 + A5 0.12774 0.01870 -0.05609 0.09885 -0.01761 + A6 -0.06361 -0.00672 0.02092 0.01887 0.00713 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.68046 + A1 -0.06676 0.36529 + A2 -0.04575 0.10066 0.20358 + A3 0.01515 -0.04666 -0.11456 0.12930 + A4 0.03060 -0.05400 -0.08902 -0.01475 0.10377 + A5 0.06761 0.07995 0.00182 -0.02566 0.02384 + A6 -0.00210 0.04171 0.03595 -0.01824 -0.01772 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.47713 + A6 0.02923 0.11320 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Use linear search instead of GDIIS. + Eigenvalues --- -0.01395 -0.00607 0.04269 0.08766 0.10068 + Eigenvalues --- 0.11474 0.15517 0.23659 0.30284 0.40887 + Eigenvalues --- 0.47894 0.49161 0.60476 0.77639 1.53901 + Eigenvalue 1 is -1.39D-02 should be greater than 0.000000 Eigenvector: + D1 D2 D4 D3 A7 + 1 -0.83977 -0.41786 -0.30926 0.15006 0.04499 + A6 A2 R3 A5 A4 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalue 2 is -6.07D-03 should be greater than 0.000000 Eigenvector: + D2 D4 D3 D1 A7 + 1 -0.74392 0.51898 -0.40714 0.10676 0.00896 + A6 A2 A4 A5 R1 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + RFO step: Lambda=-1.39454725D-02 EMin=-1.39454696D-02 + I= 1 Eig= -1.39D-02 Dot1= -2.71D-11 + I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F + I= 2 Eig= -6.07D-03 Dot1= -6.73D-11 + I= 2 Stepn= -6.25D-02 RXN= 1.40D-01 EDone=F + Mixed 2 eigenvectors in step. Raw Step.Grad= 4.02D-11. + RFO eigenvector is Hessian eigenvector with negative curvature. + Taking step of 1.40D-01 in eigenvector direction(s). Step.Grad= -3.32D-05. + Skip linear search -- no minimum in search direction. + Iteration 1 RMS(Cart)= 0.02653126 RMS(Int)= 0.00118648 + Iteration 2 RMS(Cart)= 0.00154566 RMS(Int)= 0.00065586 + Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00065586 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065586 + ITry= 1 IFail=0 DXMaxC= 6.18D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + ClnCor: largest displacement from symmetrization is 6.71D-02 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17437 -0.00020 0.00000 0.00000 -0.00046 2.17391 + R2 2.45250 0.00003 0.00000 0.00000 -0.00076 2.45174 + R3 2.67767 0.00007 0.00000 0.00000 -0.00289 2.67478 + R4 2.46680 -0.00030 0.00000 0.00000 -0.00022 2.46658 + R5 1.90120 -0.00007 0.00000 0.00000 -0.00090 1.90030 + R6 2.26243 -0.00029 0.00000 0.00000 -0.00106 2.26137 + A1 2.08931 -0.00037 0.00000 0.00000 0.00213 2.09144 + A2 2.26743 -0.00015 0.00000 0.00000 0.00023 2.26767 + A3 1.91725 0.00008 0.00000 0.00000 0.00052 1.91777 + A4 2.09850 0.00007 0.00000 0.00000 -0.00075 2.09775 + A5 2.06877 -0.00023 0.00000 0.00000 -0.00016 2.06860 + A6 3.34306 0.00018 0.00000 0.00000 0.00006 3.34312 + A7 3.14159 0.00000 0.00000 0.00506 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 -0.11164 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 -0.00574 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 0.04420 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 -0.07109 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.000375 0.000015 NO + RMS Force 0.000168 0.000010 NO + Maximum Displacement 0.003595 0.000060 NO + RMS Displacement 0.001545 0.000040 NO + Predicted change in Energy=-2.885792D-06 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:40:55 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226470 -0.517566 0.856105 + 2 6 0 1.175680 -0.651216 0.407380 + 3 8 0 0.042128 -1.056834 -0.076141 + 4 7 0 -0.925168 -0.110621 -0.491441 + 5 7 0 -0.881803 1.193821 -0.475632 + 6 8 0 0.103410 1.727746 -0.055763 + 7 1 0 -1.740715 -0.585329 -0.838935 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150381 0.000000 + 3 O 2.435415 1.297404 0.000000 + 4 N 3.451710 2.348123 1.415434 0.000000 + 5 N 3.789951 2.901225 2.465499 1.305258 0.000000 + 6 O 3.221850 2.650231 2.785329 2.151135 1.196667 + 7 H 4.314663 3.172223 1.995671 1.005594 2.008754 + 6 7 + 6 O 0.000000 + 7 H 3.060143 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 6.48D-06 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -2.260515 0.275155 0.000000 + 2 6 0 -1.153189 0.586934 0.000000 + 3 8 0 0.000000 1.181420 0.000000 + 4 7 0 1.188456 0.412639 0.000000 + 5 7 0 1.348204 -0.882806 0.000000 + 6 8 0 0.374613 -1.578602 0.000000 + 7 1 0 1.989207 1.020929 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6761706 3.2645396 2.2904512 + Leave Link 202 at Mon Aug 5 14:40:55 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.7396625457 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD 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=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + 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. + R6Disp: Grimme-D2 Dispersion energy= -0.0014822294 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.7381803164 Hartrees. + Leave Link 301 at Mon Aug 5 14:40:55 2024, MaxMem= 4294967296 cpu: 1.1 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.32D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + 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= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:40:56 2024, MaxMem= 4294967296 cpu: 3.5 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:40:56 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/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 0.000010 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (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") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:40:56 2024, MaxMem= 4294967296 cpu: 2.7 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -353.225918156604 + DIIS: error= 1.11D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225918156604 IErMin= 1 ErrMin= 1.11D-04 + ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-06 BMatP= 4.78D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.938 Goal= None Shift= 0.000 + RMSDP=9.38D-06 MaxDP=1.87D-04 OVMax= 5.17D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -353.225922672864 Delta-E= -0.000004516260 Rises=F Damp=F + DIIS: error= 2.13D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225922672864 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 4.78D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.590D-01 0.106D+01 + Coeff: -0.590D-01 0.106D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.80D-06 MaxDP=8.24D-05 DE=-4.52D-06 OVMax= 1.67D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225922891624 Delta-E= -0.000000218760 Rises=F Damp=F + DIIS: error= 2.28D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.225922891624 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-08 BMatP= 1.57D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.501D-01 0.427D+00 0.623D+00 + Coeff: -0.501D-01 0.427D+00 0.623D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.10D-06 MaxDP=3.46D-05 DE=-2.19D-07 OVMax= 9.32D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225922939267 Delta-E= -0.000000047643 Rises=F Damp=F + DIIS: error= 1.22D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225922939267 IErMin= 4 ErrMin= 1.22D-05 + ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-08 BMatP= 7.70D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.168D-01 0.536D-01 0.362D+00 0.601D+00 + Coeff: -0.168D-01 0.536D-01 0.362D+00 0.601D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=6.02D-07 MaxDP=1.44D-05 DE=-4.76D-08 OVMax= 4.51D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225922959550 Delta-E= -0.000000020283 Rises=F Damp=F + DIIS: error= 3.21D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225922959550 IErMin= 5 ErrMin= 3.21D-06 + ErrMax= 3.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-09 BMatP= 2.46D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.218D-02-0.583D-01 0.452D-01 0.256D+00 0.755D+00 + Coeff: 0.218D-02-0.583D-01 0.452D-01 0.256D+00 0.755D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.62D-07 MaxDP=9.99D-06 DE=-2.03D-08 OVMax= 1.67D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225922961688 Delta-E= -0.000000002137 Rises=F Damp=F + DIIS: error= 1.05D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225922961688 IErMin= 6 ErrMin= 1.05D-06 + ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-10 BMatP= 2.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.257D-02-0.335D-01-0.142D-01 0.654D-01 0.359D+00 0.620D+00 + Coeff: 0.257D-02-0.335D-01-0.142D-01 0.654D-01 0.359D+00 0.620D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=8.82D-08 MaxDP=3.93D-06 DE=-2.14D-09 OVMax= 5.21D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225922961966 Delta-E= -0.000000000279 Rises=F Damp=F + DIIS: error= 3.39D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.225922961966 IErMin= 7 ErrMin= 3.39D-07 + ErrMax= 3.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-11 BMatP= 2.86D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.414D-03 0.221D-04-0.121D-01-0.237D-01-0.334D-01 0.157D+00 + Coeff-Com: 0.912D+00 + Coeff: 0.414D-03 0.221D-04-0.121D-01-0.237D-01-0.334D-01 0.157D+00 + Coeff: 0.912D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.91D-08 MaxDP=1.84D-06 DE=-2.79D-10 OVMax= 4.74D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -353.225922962011 Delta-E= -0.000000000045 Rises=F Damp=F + DIIS: error= 1.70D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.225922962011 IErMin= 8 ErrMin= 1.70D-07 + ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-12 BMatP= 2.10D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.178D-03 0.424D-02-0.193D-02-0.153D-01-0.559D-01-0.361D-01 + Coeff-Com: 0.342D+00 0.763D+00 + Coeff: -0.178D-03 0.424D-02-0.193D-02-0.153D-01-0.559D-01-0.361D-01 + Coeff: 0.342D+00 0.763D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.05D-08 MaxDP=9.59D-07 DE=-4.49D-11 OVMax= 1.28D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -353.225922962017 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 3.74D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -353.225922962017 IErMin= 9 ErrMin= 3.74D-08 + ErrMax= 3.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-13 BMatP= 4.09D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.898D-04 0.131D-02 0.733D-03-0.280D-02-0.132D-01-0.279D-01 + Coeff-Com: 0.327D-01 0.235D+00 0.774D+00 + Coeff: -0.898D-04 0.131D-02 0.733D-03-0.280D-02-0.132D-01-0.279D-01 + Coeff: 0.327D-01 0.235D+00 0.774D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=7.23D-09 MaxDP=1.79D-07 DE=-5.80D-12 OVMax= 5.74D-07 + + SCF Done: E(RwB97XD) = -353.225922962 A.U. after 9 cycles + NFock= 9 Conv=0.72D-08 -V/T= 2.0037 + KE= 3.519221263176D+02 PE=-1.260293418905D+03 EE= 3.394071893087D+02 + Leave Link 502 at Mon Aug 5 14:41:09 2024, MaxMem= 4294967296 cpu: 201.1 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:41:10 2024, MaxMem= 4294967296 cpu: 14.5 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:41:10 2024, MaxMem= 4294967296 cpu: 0.4 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 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 Mon Aug 5 14:41:19 2024, MaxMem= 4294967296 cpu: 143.5 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83304532D+00 1.12209992D+00-1.74377136D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000359537 0.000005797 0.000153618 + 2 6 -0.000162705 0.000513918 -0.000070596 + 3 8 0.000175622 -0.001046881 0.000077227 + 4 7 -0.000206400 0.000701316 -0.000089657 + 5 7 -0.000531082 -0.000163159 -0.000226591 + 6 8 0.000628024 0.000189746 0.000267959 + 7 1 -0.000262997 -0.000200738 -0.000111960 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001046881 RMS 0.000384704 + Leave Link 716 at Mon Aug 5 14:41:19 2024, MaxMem= 4294967296 cpu: 0.4 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000907020 RMS 0.000381196 + Search for a local minimum. + Step number 26 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .38120D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 11 12 9 15 16 + 13 19 20 21 23 + 24 17 25 26 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.49022 + R2 0.01857 0.52557 + R3 0.03042 0.03962 0.27142 + R4 0.02851 0.01180 0.02461 0.36072 + R5 -0.03219 -0.00012 -0.01485 -0.00641 0.48648 + R6 0.00398 -0.02339 0.02065 0.12939 -0.01359 + A1 0.08510 0.08185 0.09455 0.00924 -0.02176 + A2 0.12604 0.00131 0.02204 -0.02266 -0.02432 + A3 -0.07367 0.00170 0.01256 -0.00818 0.01054 + A4 -0.05238 -0.00301 -0.03460 0.03084 0.01378 + A5 0.12632 0.01844 -0.05622 0.09844 -0.01795 + A6 -0.06495 -0.00669 0.02150 0.01866 0.00712 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.69015 + A1 -0.07353 0.36684 + A2 -0.04883 0.10188 0.20433 + A3 0.01621 -0.04747 -0.11498 0.12951 + A4 0.03261 -0.05441 -0.08935 -0.01454 0.10388 + A5 0.06611 0.08056 0.00217 -0.02585 0.02368 + A6 -0.00291 0.04215 0.03626 -0.01845 -0.01781 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.47729 + A6 0.02938 0.11340 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.01395 -0.00607 0.04269 0.08762 0.10068 + Eigenvalues --- 0.11469 0.15487 0.23679 0.30233 0.41008 + Eigenvalues --- 0.48088 0.49684 0.60656 0.78709 1.54206 + Eigenvalue 1 is -1.39D-02 should be greater than 0.000000 Eigenvector: + D1 D2 D4 D3 A7 + 1 -0.83984 -0.41778 -0.30920 0.15000 0.04499 + A6 A2 A4 A1 R6 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalue 2 is -6.07D-03 should be greater than 0.000000 Eigenvector: + D2 D4 D3 D1 A7 + 1 -0.74406 0.51885 -0.40701 0.10691 0.00896 + A6 A2 A4 A5 A1 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Use linear search instead of GDIIS. + RFO step: Lambda=-1.39454723D-02 EMin=-1.39454693D-02 + I= 1 Eig= -1.39D-02 Dot1= -3.86D-11 + I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F + I= 2 Eig= -6.07D-03 Dot1= -7.68D-11 + I= 2 Stepn= -6.25D-02 RXN= 1.40D-01 EDone=F + Mixed 2 eigenvectors in step. Raw Step.Grad= 3.82D-11. + RFO eigenvector is Hessian eigenvector with negative curvature. + Taking step of 1.40D-01 in eigenvector direction(s). Step.Grad= 8.10D-05. + Skip linear search -- no minimum in search direction. + Iteration 1 RMS(Cart)= 0.02646653 RMS(Int)= 0.00118474 + Iteration 2 RMS(Cart)= 0.00154213 RMS(Int)= 0.00065577 + Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00065577 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065577 + ITry= 1 IFail=0 DXMaxC= 6.16D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + ClnCor: largest displacement from symmetrization is 6.69D-02 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17391 0.00039 0.00000 0.00000 -0.00046 2.17345 + R2 2.45174 0.00036 0.00000 0.00000 -0.00076 2.45098 + R3 2.67478 0.00066 0.00000 0.00000 -0.00288 2.67191 + R4 2.46658 0.00003 0.00000 0.00000 -0.00022 2.46636 + R5 1.90030 0.00035 0.00000 0.00000 -0.00091 1.89939 + R6 2.26137 0.00070 0.00000 0.00000 -0.00106 2.26031 + A1 2.09144 -0.00091 0.00000 0.00000 0.00213 2.09356 + A2 2.26767 -0.00038 0.00000 0.00000 0.00023 2.26790 + A3 1.91777 0.00016 0.00000 0.00000 0.00052 1.91829 + A4 2.09775 0.00022 0.00000 0.00000 -0.00075 2.09700 + A5 2.06860 -0.00031 0.00000 0.00000 -0.00016 2.06844 + A6 3.34312 0.00011 0.00000 0.00000 0.00006 3.34318 + A7 3.14159 0.00000 0.00000 0.00506 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 -0.11166 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 -0.00572 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 0.04419 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 -0.07108 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.000907 0.000015 NO + RMS Force 0.000381 0.000010 NO + Maximum Displacement 0.003586 0.000060 NO + RMS Displacement 0.001541 0.000040 NO + Predicted change in Energy=-7.922318D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:41:19 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226691 -0.519463 0.856203 + 2 6 0 1.175940 -0.651382 0.407491 + 3 8 0 0.042209 -1.055116 -0.076110 + 4 7 0 -0.924655 -0.110657 -0.491222 + 5 7 0 -0.882412 1.193709 -0.475891 + 6 8 0 0.101964 1.728206 -0.056382 + 7 1 0 -1.739736 -0.585297 -0.838517 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150140 0.000000 + 3 O 2.434767 1.297003 0.000000 + 4 N 3.451617 2.347886 1.413912 0.000000 + 5 N 3.791564 2.901989 2.464135 1.305140 0.000000 + 6 O 3.224794 2.651611 2.784033 2.150454 1.196106 + 7 H 4.313810 3.171446 1.994323 1.005114 2.007827 + 6 7 + 6 O 0.000000 + 7 H 3.058741 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 7.52D-06 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -2.261241 0.277022 0.000000 + 2 6 0 -1.153682 0.587079 0.000000 + 3 8 0 0.000000 1.179729 0.000000 + 4 7 0 1.187712 0.412600 0.000000 + 5 7 0 1.348645 -0.882581 0.000000 + 6 8 0 0.376039 -1.578792 0.000000 + 7 1 0 1.987975 1.020739 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6891337 3.2617901 2.2902488 + Leave Link 202 at Mon Aug 5 14:41:19 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.7935501549 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD 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=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + 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. + R6Disp: Grimme-D2 Dispersion energy= -0.0014817594 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.7920683955 Hartrees. + Leave Link 301 at Mon Aug 5 14:41:19 2024, MaxMem= 4294967296 cpu: 1.1 + (Enter /usr/local/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. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.31D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + 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= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:41:19 2024, MaxMem= 4294967296 cpu: 3.7 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:41:19 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/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 0.000011 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (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") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:41:19 2024, MaxMem= 4294967296 cpu: 2.9 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -353.225910239729 + DIIS: error= 1.10D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225910239729 IErMin= 1 ErrMin= 1.10D-04 + ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-06 BMatP= 4.77D-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= 0.938 Goal= None Shift= 0.000 + RMSDP=9.37D-06 MaxDP=1.88D-04 OVMax= 5.16D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -353.225914742447 Delta-E= -0.000004502719 Rises=F Damp=F + DIIS: error= 2.13D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225914742447 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 4.77D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.588D-01 0.106D+01 + Coeff: -0.588D-01 0.106D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.80D-06 MaxDP=8.23D-05 DE=-4.50D-06 OVMax= 1.67D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225914959897 Delta-E= -0.000000217450 Rises=F Damp=F + DIIS: error= 2.29D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.225914959897 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-08 BMatP= 1.57D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.501D-01 0.429D+00 0.621D+00 + Coeff: -0.501D-01 0.429D+00 0.621D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.10D-06 MaxDP=3.46D-05 DE=-2.17D-07 OVMax= 9.34D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225915007910 Delta-E= -0.000000048013 Rises=F Damp=F + DIIS: error= 1.21D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225915007910 IErMin= 4 ErrMin= 1.21D-05 + ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-08 BMatP= 7.74D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.168D-01 0.538D-01 0.361D+00 0.602D+00 + Coeff: -0.168D-01 0.538D-01 0.361D+00 0.602D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=6.02D-07 MaxDP=1.44D-05 DE=-4.80D-08 OVMax= 4.50D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225915028121 Delta-E= -0.000000020211 Rises=F Damp=F + DIIS: error= 3.21D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225915028121 IErMin= 5 ErrMin= 3.21D-06 + ErrMax= 3.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-09 BMatP= 2.45D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.216D-02-0.582D-01 0.451D-01 0.257D+00 0.754D+00 + Coeff: 0.216D-02-0.582D-01 0.451D-01 0.257D+00 0.754D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.61D-07 MaxDP=9.95D-06 DE=-2.02D-08 OVMax= 1.66D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225915030242 Delta-E= -0.000000002120 Rises=F Damp=F + DIIS: error= 1.04D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225915030242 IErMin= 6 ErrMin= 1.04D-06 + ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-10 BMatP= 2.04D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.256D-02-0.335D-01-0.141D-01 0.654D-01 0.359D+00 0.621D+00 + Coeff: 0.256D-02-0.335D-01-0.141D-01 0.654D-01 0.359D+00 0.621D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=8.80D-08 MaxDP=3.93D-06 DE=-2.12D-09 OVMax= 5.19D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225915030522 Delta-E= -0.000000000280 Rises=F Damp=F + DIIS: error= 3.38D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.225915030522 IErMin= 7 ErrMin= 3.38D-07 + ErrMax= 3.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-11 BMatP= 2.84D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.416D-03-0.288D-04-0.121D-01-0.236D-01-0.328D-01 0.157D+00 + Coeff-Com: 0.911D+00 + Coeff: 0.416D-03-0.288D-04-0.121D-01-0.236D-01-0.328D-01 0.157D+00 + Coeff: 0.911D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.88D-08 MaxDP=1.83D-06 DE=-2.80D-10 OVMax= 4.69D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -353.225915030563 Delta-E= -0.000000000041 Rises=F Damp=F + DIIS: error= 1.68D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.225915030563 IErMin= 8 ErrMin= 1.68D-07 + ErrMax= 1.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-12 BMatP= 2.09D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.177D-03 0.421D-02-0.190D-02-0.152D-01-0.555D-01-0.360D-01 + Coeff-Com: 0.340D+00 0.764D+00 + Coeff: -0.177D-03 0.421D-02-0.190D-02-0.152D-01-0.555D-01-0.360D-01 + Coeff: 0.340D+00 0.764D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.03D-08 MaxDP=9.55D-07 DE=-4.12D-11 OVMax= 1.27D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -353.225915030570 Delta-E= -0.000000000007 Rises=F Damp=F + DIIS: error= 3.61D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -353.225915030570 IErMin= 9 ErrMin= 3.61D-08 + ErrMax= 3.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-13 BMatP= 4.02D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.886D-04 0.128D-02 0.736D-03-0.273D-02-0.129D-01-0.276D-01 + Coeff-Com: 0.309D-01 0.231D+00 0.779D+00 + Coeff: -0.886D-04 0.128D-02 0.736D-03-0.273D-02-0.129D-01-0.276D-01 + Coeff: 0.309D-01 0.231D+00 0.779D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=7.20D-09 MaxDP=1.79D-07 DE=-6.82D-12 OVMax= 5.70D-07 + + SCF Done: E(RwB97XD) = -353.225915031 A.U. after 9 cycles + NFock= 9 Conv=0.72D-08 -V/T= 2.0037 + KE= 3.519295170656D+02 PE=-1.260402898335D+03 EE= 3.394553978436D+02 + Leave Link 502 at Mon Aug 5 14:41:32 2024, MaxMem= 4294967296 cpu: 198.7 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:41:33 2024, MaxMem= 4294967296 cpu: 14.3 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:41:33 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 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 Mon Aug 5 14:41:42 2024, MaxMem= 4294967296 cpu: 149.7 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83142559D+00 1.12210286D+00-4.87726790D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000883760 0.000103336 0.000377416 + 2 6 -0.000455119 0.000695255 -0.000195923 + 3 8 0.000300891 -0.001787718 0.000132299 + 4 7 -0.000364268 0.001070839 -0.000157885 + 5 7 -0.001234068 -0.000246739 -0.000526803 + 6 8 0.001455492 0.000602324 0.000620677 + 7 1 -0.000586688 -0.000437297 -0.000249780 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001787718 RMS 0.000743127 + Leave Link 716 at Mon Aug 5 14:41:42 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001691014 RMS 0.000740497 + Search for a local minimum. + Step number 27 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .74050D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 11 12 14 15 16 + 18 19 20 22 23 + 24 26 27 25 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.49082 + R2 0.01835 0.52561 + R3 0.03105 0.03994 0.27208 + R4 0.02873 0.01179 0.02487 0.36079 + R5 -0.03223 -0.00008 -0.01450 -0.00639 0.48652 + R6 0.00347 -0.02341 0.02199 0.12950 -0.01348 + A1 0.08534 0.08205 0.09452 0.00939 -0.02152 + A2 0.12628 0.00143 0.02199 -0.02257 -0.02419 + A3 -0.07371 0.00163 0.01257 -0.00820 0.01048 + A4 -0.05257 -0.00306 -0.03457 0.03077 0.01371 + A5 0.12684 0.01854 -0.05623 0.09858 -0.01782 + A6 -0.06532 -0.00664 0.02158 0.01861 0.00715 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.68940 + A1 -0.07302 0.36620 + A2 -0.04839 0.10157 0.20415 + A3 0.01599 -0.04737 -0.11491 0.12949 + A4 0.03239 -0.05420 -0.08924 -0.01458 0.10382 + A5 0.06669 0.08031 0.00203 -0.02577 0.02375 + A6 -0.00304 0.04212 0.03626 -0.01848 -0.01778 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.47721 + A6 0.02934 0.11347 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Use linear search instead of GDIIS. + Skip linear search -- no minimum in search direction. + Steepest descent instead of Quadratic search. + Steepest descent step scaled to max of 0.05000. + Iteration 1 RMS(Cart)= 0.04747861 RMS(Int)= 0.00053456 + Iteration 2 RMS(Cart)= 0.00156670 RMS(Int)= 0.00000066 + Iteration 3 RMS(Cart)= 0.00000077 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=T + ClnCor: largest displacement from symmetrization is 2.18D-08 for atom 1. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17345 0.00096 0.00000 0.02848 0.02848 2.20193 + R2 2.45098 0.00068 0.00000 0.02015 0.02015 2.47113 + R3 2.67191 0.00126 0.00000 0.03712 0.03712 2.70902 + R4 2.46636 0.00037 0.00000 0.01087 0.01087 2.47723 + R5 1.89939 0.00077 0.00000 0.02268 0.02268 1.92207 + R6 2.26031 0.00169 0.00000 0.05000 0.05000 2.31031 + A1 2.09356 -0.00143 0.00000 -0.04241 -0.04241 2.05115 + A2 2.26790 -0.00061 0.00000 -0.01792 -0.01792 2.24998 + A3 1.91829 0.00023 0.00000 0.00682 0.00682 1.92511 + A4 2.09700 0.00038 0.00000 0.01110 0.01110 2.10809 + A5 2.06844 -0.00039 0.00000 -0.01149 -0.01149 2.05695 + A6 3.34318 0.00004 0.00000 0.00112 0.00112 3.34431 + A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + 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 + Item Value Threshold Converged? + Maximum Force 0.001691 0.000015 NO + RMS Force 0.000740 0.000010 NO + Maximum Displacement 0.108447 0.000060 NO + RMS Displacement 0.048681 0.000040 NO + Predicted change in Energy=-2.112158D-03 + Optimization stopped. + -- Number of steps exceeded, NStep= 27 + -- Flag reset to prevent archiving. + ---------------------------- + ! Non-Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.1652 -DE/DX = 0.001 ! + ! R2 R(2,3) 1.3077 -DE/DX = 0.0007 ! + ! R3 R(3,4) 1.4336 -DE/DX = 0.0013 ! + ! R4 R(4,5) 1.3109 -DE/DX = 0.0004 ! + ! R5 R(4,7) 1.0171 -DE/DX = 0.0008 ! + ! R6 R(5,6) 1.2226 -DE/DX = 0.0017 ! + ! A1 A(2,3,4) 117.5224 -DE/DX = -0.0014 ! + ! A2 A(3,4,5) 128.9143 -DE/DX = -0.0006 ! + ! A3 A(3,4,7) 110.3008 -DE/DX = 0.0002 ! + ! A4 A(5,4,7) 120.7849 -DE/DX = 0.0004 ! + ! A5 A(4,5,6) 117.8546 -DE/DX = -0.0004 ! + ! A6 L(1,2,3,6,-1) 191.6147 -DE/DX = 0.0 ! + ! A7 L(1,2,3,6,-2) 180.0 -DE/DX = 0.0 ! + ! D1 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! + ! D2 D(2,3,4,7) 180.0 -DE/DX = 0.0 ! + ! D3 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! + ! D4 D(7,4,5,6) 180.0 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Largest change from initial coordinates is atom 1 2.592 Angstoms. + Leave Link 103 at Mon Aug 5 14:41:43 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226691 -0.519463 0.856203 + 2 6 0 1.175940 -0.651382 0.407491 + 3 8 0 0.042209 -1.055116 -0.076110 + 4 7 0 -0.924655 -0.110657 -0.491222 + 5 7 0 -0.882412 1.193709 -0.475891 + 6 8 0 0.101964 1.728206 -0.056382 + 7 1 0 -1.739736 -0.585297 -0.838517 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150140 0.000000 + 3 O 2.434767 1.297003 0.000000 + 4 N 3.451617 2.347886 1.413912 0.000000 + 5 N 3.791564 2.901989 2.464135 1.305140 0.000000 + 6 O 3.224794 2.651611 2.784033 2.150454 1.196106 + 7 H 4.313810 3.171446 1.994323 1.005114 2.007827 + 6 7 + 6 O 0.000000 + 7 H 3.058741 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 8.48D-16 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -2.261241 0.277022 0.000000 + 2 6 0 -1.153682 0.587079 0.000000 + 3 8 0 0.000000 1.179729 0.000000 + 4 7 0 1.187712 0.412600 0.000000 + 5 7 0 1.348645 -0.882581 0.000000 + 6 8 0 0.376039 -1.578792 0.000000 + 7 1 0 1.987975 1.020739 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6891337 3.2617901 2.2902488 + Leave Link 202 at Mon Aug 5 14:41:43 2024, MaxMem= 4294967296 cpu: 0.7 + (Enter /usr/local/g09/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') + (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') + The electronic state is 1-A'. + Alpha occ. eigenvalues -- -19.41853 -19.31479 -14.62238 -14.60929 -14.44594 + Alpha occ. eigenvalues -- -10.39495 -1.34498 -1.28678 -1.09846 -1.02063 + Alpha occ. eigenvalues -- -0.88037 -0.74568 -0.68510 -0.65090 -0.61152 + Alpha occ. eigenvalues -- -0.57813 -0.55609 -0.47228 -0.45234 -0.45096 + Alpha occ. eigenvalues -- -0.38423 -0.36008 + Alpha virt. eigenvalues -- -0.00259 0.03743 0.07824 0.10159 0.13554 + Alpha virt. eigenvalues -- 0.19381 0.25072 0.26704 0.28323 0.28502 + Alpha virt. eigenvalues -- 0.32633 0.37421 0.38160 0.38991 0.41143 + Alpha virt. eigenvalues -- 0.43738 0.45345 0.45612 0.48059 0.50831 + Alpha virt. eigenvalues -- 0.52087 0.52621 0.56020 0.57750 0.60046 + Alpha virt. eigenvalues -- 0.63859 0.64502 0.67206 0.70192 0.72752 + Alpha virt. eigenvalues -- 0.73034 0.79075 0.84228 0.86837 0.87506 + Alpha virt. eigenvalues -- 0.97343 0.99630 0.99755 1.06162 1.06876 + Alpha virt. eigenvalues -- 1.21059 1.25117 1.30919 1.30960 1.32072 + Alpha virt. eigenvalues -- 1.32237 1.42720 1.44822 1.45038 1.46893 + Alpha virt. eigenvalues -- 1.50171 1.57978 1.59049 1.63545 1.64987 + Alpha virt. eigenvalues -- 1.70458 1.73573 1.76029 1.84888 1.85290 + Alpha virt. eigenvalues -- 1.87416 1.93380 1.97008 1.98471 2.00153 + Alpha virt. eigenvalues -- 2.11413 2.12038 2.15313 2.16554 2.20408 + Alpha virt. eigenvalues -- 2.20815 2.29109 2.29994 2.35263 2.49191 + Alpha virt. eigenvalues -- 2.51746 2.55065 2.55726 2.61495 2.69270 + Alpha virt. eigenvalues -- 2.70983 2.72201 2.75300 2.76309 2.81167 + Alpha virt. eigenvalues -- 2.91985 2.94386 2.98215 2.98904 2.99912 + Alpha virt. eigenvalues -- 3.09133 3.11585 3.16155 3.20302 3.24409 + Alpha virt. eigenvalues -- 3.34206 3.45443 3.49367 3.50411 3.66566 + Alpha virt. eigenvalues -- 3.68564 3.74198 3.74247 3.81504 3.93110 + Alpha virt. eigenvalues -- 3.98930 4.05415 4.05945 4.12506 4.14884 + Alpha virt. eigenvalues -- 4.32971 4.36426 4.40402 4.47604 4.50915 + Alpha virt. eigenvalues -- 4.52214 4.55299 4.56024 4.65798 4.66019 + Alpha virt. eigenvalues -- 4.69477 4.70525 4.76174 4.78266 4.84407 + Alpha virt. eigenvalues -- 4.88619 4.94407 5.04539 5.16894 5.18638 + Alpha virt. eigenvalues -- 5.20426 5.22899 5.28714 5.31176 5.31633 + Alpha virt. eigenvalues -- 5.37698 5.41521 5.46425 5.48217 5.56151 + Alpha virt. eigenvalues -- 5.62480 5.75052 5.77615 5.85692 5.91204 + Alpha virt. eigenvalues -- 6.03089 6.34161 6.34881 6.40746 6.42365 + Alpha virt. eigenvalues -- 6.47092 6.58032 6.58636 6.68193 6.84232 + Alpha virt. eigenvalues -- 6.86031 6.87414 6.96156 7.01722 7.17764 + Alpha virt. eigenvalues -- 7.23274 7.30419 7.46173 7.68096 23.30422 + Alpha virt. eigenvalues -- 31.87030 31.96008 32.21170 43.87602 44.35409 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 N 6.247600 0.846749 -0.028576 0.002350 0.000727 -0.013713 + 2 C 0.846749 4.776205 0.320035 -0.042302 -0.005828 0.025887 + 3 O -0.028576 0.320035 7.820660 0.062390 0.000462 0.008461 + 4 N 0.002350 -0.042302 0.062390 6.604224 0.148404 -0.128726 + 5 N 0.000727 -0.005828 0.000462 0.148404 6.397170 0.324490 + 6 O -0.013713 0.025887 0.008461 -0.128726 0.324490 8.082304 + 7 H -0.000149 0.001924 -0.026390 0.364674 -0.018765 0.005988 + 7 + 1 N -0.000149 + 2 C 0.001924 + 3 O -0.026390 + 4 N 0.364674 + 5 N -0.018765 + 6 O 0.005988 + 7 H 0.375652 + Mulliken charges: + 1 + 1 N -0.054989 + 2 C 0.077331 + 3 O -0.157042 + 4 N -0.011015 + 5 N 0.153340 + 6 O -0.304691 + 7 H 0.297066 + Sum of Mulliken charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 N -0.054989 + 2 C 0.077331 + 3 O -0.157042 + 4 N 0.286051 + 5 N 0.153340 + 6 O -0.304691 + Electronic spatial extent (au): = 478.9822 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 4.6550 Y= 2.8521 Z= 0.0000 Tot= 5.4593 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -36.4316 YY= -33.9481 ZZ= -31.9016 + XY= 3.8465 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -2.3379 YY= 0.1457 ZZ= 2.1922 + XY= 3.8465 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 39.0239 YYY= 6.3838 ZZZ= 0.0000 XYY= 4.0539 + XXY= 7.6404 XXZ= 0.0000 XZZ= 2.8061 YZZ= -0.7671 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -413.4810 YYYY= -204.6219 ZZZZ= -27.1881 XXXY= 62.5544 + XXXZ= 0.0000 YYYX= 45.1055 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -87.0565 XXZZ= -67.2328 YYZZ= -36.6151 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 12.2467 + N-N= 2.157920683955D+02 E-N=-1.260402895391D+03 KE= 3.519295170656D+02 + Symmetry A' KE= 3.362936310344D+02 + Symmetry A" KE= 1.563588603124D+01 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Aug 5 14:41:43 2024, MaxMem= 4294967296 cpu: 3.5 + (Enter /usr/local/g09/l9999.exe) + + + THE LENGTH OF A MEETING IS PROPORTIONAL TO THE + SQUARE OF THE PARTICIPANTS. + Error termination request processed by link 9999. + Error termination via Lnk1e in /usr/local/g09/l9999.exe at Mon Aug 5 14:41:43 2024. + Job cpu time: 0 days 3 hours 9 minutes 52.1 seconds. + File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 4 Scr= 1 From b25f8b63d514e7e489b9f00284837c42cc5a168b Mon Sep 17 00:00:00 2001 From: Calvin Date: Mon, 12 Aug 2024 12:30:18 +0300 Subject: [PATCH 3/3] Updated Gaussian Tests --- arc/job/adapters/gaussian_test.py | 261 +++++++++++++++++++++++++++++- 1 file changed, 253 insertions(+), 8 deletions(-) diff --git a/arc/job/adapters/gaussian_test.py b/arc/job/adapters/gaussian_test.py index ee05f823a3..0c7bda2dc4 100644 --- a/arc/job/adapters/gaussian_test.py +++ b/arc/job/adapters/gaussian_test.py @@ -218,7 +218,7 @@ def setUpClass(cls): ) # Gaussian: Checkfile error and SCF error - # First SCF error - qc,nosymm + # First SCF error - maxcycle=128,nosymm job_status = {'keywords': ['SCF', 'NoSymm']} output_errors, ess_trsh_methods, remove_checkfile, level_of_theory, software, job_type, fine, trsh_keyword, \ memory, shift, cpu_cores, couldnt_trsh = trsh.trsh_ess_job(label, level_of_theory, server, job_status, @@ -240,7 +240,7 @@ def setUpClass(cls): ) # Gaussian: Additional SCF error - # Second SCF error - Includes previous SCF error and NDamp=30 + # Second SCF error - Includes previous SCF error and xqc job_status = {'keywords': ['SCF']} output_errors, ess_trsh_methods, remove_checkfile, level_of_theory, software, job_type, fine, trsh_keyword, \ memory, shift, cpu_cores, couldnt_trsh = trsh.trsh_ess_job(label, level_of_theory, server, job_status, @@ -262,7 +262,7 @@ def setUpClass(cls): ) # Gaussian: Additional SCF error - # Third SCF error - Includes previous SCF errors and NoDIIS + # Third SCF error - Includes previous SCF errors and NDamp=30 job_status = {'keywords': ['SCF']} output_errors, ess_trsh_methods, remove_checkfile, level_of_theory, software, job_type, fine, trsh_keyword, \ memory, shift, cpu_cores, couldnt_trsh = trsh.trsh_ess_job(label, level_of_theory, server, job_status, @@ -327,6 +327,118 @@ def setUpClass(cls): testing=True, args=args ) + + # Gaussian: L9999 error, including MaxOptCycles and SCF error + # Occures when max steps have exceeded during optimization + job_status = {'keywords': ['L9999', 'MaxOptCycles', 'SCF']} + ess_trsh_methods = [''] + output_errors, ess_trsh_methods, remove_checkfile, level_of_theory, software, job_type, fine, trsh_keyword, \ + memory, shift, cpu_cores, couldnt_trsh = trsh.trsh_ess_job(label, level_of_theory, server, job_status, + job_type, software, fine, memory_gb, + num_heavy_atoms, cpu_cores, ess_trsh_methods) + args = {'keyword': {}, 'block': {}} + if trsh_keyword: + args['trsh'] = {'trsh': trsh_keyword} + cls.job_17 = GaussianAdapter(execution_type='local', + job_type='opt', + level=Level(method='wb97xd'), + fine=True, + ess_trsh_methods=ess_trsh_methods, + project='test', + project_directory=os.path.join(ARC_PATH, 'arc', 'testing', 'test_GaussianAdapter'), + species=[spc_11], + testing=True, + args=args + ) + + # Gaussian L502 error, including InaccurateQuadrature + job_status = {'keywords': ['L502', 'InaccurateQuadrature']} + ess_trsh_methods = [''] + output_errors, ess_trsh_methods, remove_checkfile, level_of_theory, software, job_type, fine, trsh_keyword, \ + memory, shift, cpu_cores, couldnt_trsh = trsh.trsh_ess_job(label, level_of_theory, server, job_status, + job_type, software, fine, memory_gb, + num_heavy_atoms, cpu_cores, ess_trsh_methods) + args = {'keyword': {}, 'block': {}} + if trsh_keyword: + args['trsh'] = {'trsh': trsh_keyword} + cls.job_18 = GaussianAdapter(execution_type='local', + job_type='opt', + level=Level(method='wb97xd'), + fine=True, + ess_trsh_methods=ess_trsh_methods, + project='test', + project_directory=os.path.join(ARC_PATH, 'arc', 'testing', 'test_GaussianAdapter'), + species=[spc_11], + testing=True, + args=args + ) + + # Gaussian L502 Error (already troubleshooted with L502 error), excluding InaccurateQuadrature + job_status = {'keywords': ['SCF', 'GL502', 'NoSymm']} + ess_trsh_methods = ['scf=(qc)', 'scf=(NDamp=30)', 'scf=(NoDIIS)', 'guess=INDO', 'nosymm'] + output_errors, ess_trsh_methods, remove_checkfile, level_of_theory, software, job_type, fine, trsh_keyword, \ + memory, shift, cpu_cores, couldnt_trsh = trsh.trsh_ess_job(label, level_of_theory, server, job_status, + job_type, software, fine, memory_gb, + num_heavy_atoms, cpu_cores, ess_trsh_methods) + args = {'keyword': {}, 'block': {}} + if trsh_keyword: + args['trsh'] = {'trsh': trsh_keyword} + cls.job_19 = GaussianAdapter(execution_type='local', + job_type='opt', + level=Level(method='wb97xd'), + fine=True, + ess_trsh_methods=ess_trsh_methods, + project='test', + project_directory=os.path.join(ARC_PATH, 'arc', 'testing', 'test_GaussianAdapter'), + species=[spc_11], + testing=True, + args=args + ) + + # Gaussian L502 Error (already troubleshooted with L502 error), including InaccurateQuadrature + job_status = {'keywords': ['GL502', 'InaccurateQuadrature']} + ess_trsh_methods = ['scf=(qc)', 'scf=(NDamp=30)', 'scf=(NoDIIS)', 'guess=INDO', 'nosymm', 'int=grid=300590'] + output_errors, ess_trsh_methods, remove_checkfile, level_of_theory, software, job_type, fine, trsh_keyword, \ + memory, shift, cpu_cores, couldnt_trsh = trsh.trsh_ess_job(label, level_of_theory, server, job_status, + job_type, software, fine, memory_gb, + num_heavy_atoms, cpu_cores, ess_trsh_methods) + args = {'keyword': {}, 'block': {}} + if trsh_keyword: + args['trsh'] = {'trsh': trsh_keyword} + cls.job_20 = GaussianAdapter(execution_type='local', + job_type='opt', + level=Level(method='wb97xd'), + fine=True, + ess_trsh_methods=ess_trsh_methods, + project='test', + project_directory=os.path.join(ARC_PATH, 'arc', 'testing', 'test_GaussianAdapter'), + species=[spc_11], + testing=True, + args=args + ) + + # Gaussian L502 Error (already troubleshooted with L502 error), including InaccurateQuadrature + job_status = {'keywords': ['GL502', 'InaccurateQuadrature']} + ess_trsh_methods = ['scf=(qc)', 'scf=(NDamp=30)', 'scf=(NoDIIS)', 'guess=INDO', 'nosymm', 'int=grid=300590', 'scf=(NoVarAcc)'] + output_errors, ess_trsh_methods, remove_checkfile, level_of_theory, software, job_type, fine, trsh_keyword, \ + memory, shift, cpu_cores, couldnt_trsh = trsh.trsh_ess_job(label, level_of_theory, server, job_status, + job_type, software, fine, memory_gb, + num_heavy_atoms, cpu_cores, ess_trsh_methods) + args = {'keyword': {}, 'block': {}} + if trsh_keyword: + args['trsh'] = {'trsh': trsh_keyword} + cls.job_21 = GaussianAdapter(execution_type='local', + job_type='opt', + level=Level(method='wb97xd'), + fine=True, + ess_trsh_methods=ess_trsh_methods, + project='test', + project_directory=os.path.join(ARC_PATH, 'arc', 'testing', 'test_GaussianAdapter'), + species=[spc_11], + testing=True, + args=args + ) + def test_set_cpu_and_mem(self): """Test assigning number of cpu's and memory""" @@ -651,7 +763,7 @@ def test_trsh_write_input_file(self): %mem=14336mb %NProcShared=8 -#P opt=(calcfc,maxstep=5,tight) guess=mix wb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) nosymm scf=(direct,tight,xqc) +#P opt=(calcfc,maxstep=5,tight) guess=mix wb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) nosymm scf=(direct,tight,xqc) ethanol @@ -677,7 +789,7 @@ def test_trsh_write_input_file(self): %mem=14336mb %NProcShared=8 -#P opt=(calcfc,maxstep=5,tight) guess=mix wb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) nosymm scf=(NDamp=30,direct,tight,xqc) +#P opt=(calcfc,maxstep=5,tight) guess=mix wb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) nosymm scf=(NDamp=30,direct,tight,xqc) ethanol @@ -703,7 +815,7 @@ def test_trsh_write_input_file(self): %mem=14336mb %NProcShared=8 -#P opt=(calcfc,maxstep=5,tight) guess=mix wb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) nosymm scf=(NDamp=30,NoDIIS,direct,tight,xqc) +#P opt=(calcfc,maxstep=5,tight) guess=mix wb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) nosymm scf=(NDamp=30,NoDIIS,direct,tight,xqc) ethanol @@ -729,7 +841,7 @@ def test_trsh_write_input_file(self): %mem=14336mb %NProcShared=8 -#P opt=(calcfc,cartesian,maxstep=5,tight) guess=mix wb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) nosymm scf=(NDamp=30,NoDIIS,direct,tight,xqc) +#P opt=(calcfc,cartesian,maxstep=5,tight) guess=mix wb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) nosymm scf=(NDamp=30,NoDIIS,direct,tight,xqc) ethanol @@ -756,7 +868,7 @@ def test_trsh_write_input_file(self): %mem=14336mb %NProcShared=8 -#P opt=(cartesian) integral=(grid=ultrafine, Acc2E=14) guess=INDO wb97xd IOp(2/9=2000) nosymm scf=(NDamp=30,NoDIIS,direct,tight,xqc) +#P opt=(cartesian) integral=(grid=ultrafine, Acc2E=14) guess=INDO wb97xd IOp(2/9=2000) nosymm scf=(NDamp=30,NoDIIS,direct,tight,xqc) ethanol @@ -776,6 +888,139 @@ def test_trsh_write_input_file(self): self.assertEqual(content_16, job_16_expected_input_file) + self.job_17.write_input_file() + with open(os.path.join(self.job_17.local_path, input_filenames[self.job_17.job_adapter]), 'r') as f: + content_17 = f.read() + job_17_expected_input_file = """%chk=check.chk +%mem=14336mb +%NProcShared=8 + +#P opt=(calcfc,maxcycle=200,maxstep=5,tight) guess=mix wb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) scf=(direct,tight,xqc) + +ethanol + +0 1 +C 1.16582100 -0.40435500 0.00000000 +C 0.00000000 0.55180500 0.00000000 +O -1.18946000 -0.21419400 0.00000000 +H -1.94125800 0.37518500 0.00000000 +H 2.10540200 0.14511600 0.00000000 +H 1.13062400 -1.03878500 0.88303200 +H 1.13062400 -1.03878500 -0.88303200 +H 0.04768200 1.19305700 0.88359100 +H 0.04768200 1.19305700 -0.88359100 + + +""" + self.assertEqual(content_17, job_17_expected_input_file) + + self.job_18.write_input_file() + with open(os.path.join(self.job_18.local_path, input_filenames[self.job_18.job_adapter]), 'r') as f: + content_18 = f.read() + job_18_expected_input_file = """%chk=check.chk +%mem=14336mb +%NProcShared=8 + +#P opt=(calcfc,maxstep=5,tight) guess=mix wb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) int=grid=300590 scf=(direct,tight) + +ethanol + +0 1 +C 1.16582100 -0.40435500 0.00000000 +C 0.00000000 0.55180500 0.00000000 +O -1.18946000 -0.21419400 0.00000000 +H -1.94125800 0.37518500 0.00000000 +H 2.10540200 0.14511600 0.00000000 +H 1.13062400 -1.03878500 0.88303200 +H 1.13062400 -1.03878500 -0.88303200 +H 0.04768200 1.19305700 0.88359100 +H 0.04768200 1.19305700 -0.88359100 + + +""" + self.assertEqual(content_18, job_18_expected_input_file) + + self.job_19.write_input_file() + with open(os.path.join(self.job_19.local_path, input_filenames[self.job_19.job_adapter]), 'r') as f: + content_19 = f.read() + job_19_expected_input_file = """%chk=check.chk +%mem=14336mb +%NProcShared=8 + +#P opt=(calcfc,maxstep=5,tight) guess=mix wb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) nosymm scf=(NDamp=30,NoDIIS,direct,tight,xqc) + +ethanol + +0 1 +C 1.16582100 -0.40435500 0.00000000 +C 0.00000000 0.55180500 0.00000000 +O -1.18946000 -0.21419400 0.00000000 +H -1.94125800 0.37518500 0.00000000 +H 2.10540200 0.14511600 0.00000000 +H 1.13062400 -1.03878500 0.88303200 +H 1.13062400 -1.03878500 -0.88303200 +H 0.04768200 1.19305700 0.88359100 +H 0.04768200 1.19305700 -0.88359100 + + +""" + self.assertEqual(content_19, job_19_expected_input_file) + + self.job_20.write_input_file() + with open(os.path.join(self.job_20.local_path, input_filenames[self.job_20.job_adapter]), 'r') as f: + content_20 = f.read() + job_20_expected_input_file = """%chk=check.chk +%mem=14336mb +%NProcShared=8 + +#P opt=(calcfc,maxstep=5,tight) guess=mix wb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) scf=(NDamp=30,NoDIIS,NoVarAcc,direct,tight,xqc) + +ethanol + +0 1 +C 1.16582100 -0.40435500 0.00000000 +C 0.00000000 0.55180500 0.00000000 +O -1.18946000 -0.21419400 0.00000000 +H -1.94125800 0.37518500 0.00000000 +H 2.10540200 0.14511600 0.00000000 +H 1.13062400 -1.03878500 0.88303200 +H 1.13062400 -1.03878500 -0.88303200 +H 0.04768200 1.19305700 0.88359100 +H 0.04768200 1.19305700 -0.88359100 + + +""" + + self.assertEqual(content_20, job_20_expected_input_file) + + self.job_21.write_input_file() + with open(os.path.join(self.job_21.local_path, input_filenames[self.job_21.job_adapter]), 'r') as f: + content_21 = f.read() + job_21_expected_input_file = """%chk=check.chk +%mem=14336mb +%NProcShared=8 + +#P opt=(calcfc,maxstep=5,tight) guess=INDO wb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) int=grid=300590 scf=(NDamp=30,NoDIIS,NoVarAcc,direct,tight,xqc) + +ethanol + +0 1 +C 1.16582100 -0.40435500 0.00000000 +C 0.00000000 0.55180500 0.00000000 +O -1.18946000 -0.21419400 0.00000000 +H -1.94125800 0.37518500 0.00000000 +H 2.10540200 0.14511600 0.00000000 +H 1.13062400 -1.03878500 0.88303200 +H 1.13062400 -1.03878500 -0.88303200 +H 0.04768200 1.19305700 0.88359100 +H 0.04768200 1.19305700 -0.88359100 + + +""" + + self.assertEqual(content_21, job_21_expected_input_file) + + @classmethod def tearDownClass(cls): """