diff --git a/arc/job/trsh_test.py b/arc/job/trsh_test.py index 2474892213..6fd86c1177 100644 --- a/arc/job/trsh_test.py +++ b/arc/job/trsh_test.py @@ -172,6 +172,14 @@ def test_determine_ess_status(self): self.assertEqual(keywords, list()) self.assertEqual(error, "") self.assertEqual(line, "") + path = os.path.join(self.base_path["orca"], "O2_MRCI.log") + status, keywords, error, line = trsh.determine_ess_status( + output_path=path, species_label="test", job_type="sp", software="orca" + ) + self.assertEqual(status, "done") + self.assertEqual(keywords, list()) + self.assertEqual(error, "") + self.assertEqual(line, "") # test detection of a successful job # notice that the log file in this example has a different format under the line diff --git a/arc/testing/trsh/orca/O2_MRCI.log b/arc/testing/trsh/orca/O2_MRCI.log new file mode 100644 index 0000000000..0fe72aab7a --- /dev/null +++ b/arc/testing/trsh/orca/O2_MRCI.log @@ -0,0 +1,2165 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ###### ,####, + ## ## ## ,#' ## #' '# # #' '# + ## ## ####### ## ,######, #####, # # + '#, ,#' ## ## '#, ,#' ,# #, ## #, ,# + '#######' ## ## '#######' #' '# #####' # '####' + + + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship and core code : Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 5.0.4 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : Parallelization + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Marcus Kettner : VPT2 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : Initial AUTO-CI + Lucas Lang : DCDCAS + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization + Dimitrios Manganas : Further ROCIS development; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Original ROCIS implementation + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization, + C. Bannwarth, S. Ehlert DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT + MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM, + LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT, + nearIR, NL-DFT gradient (VV10), updates on ESD, + ML-optimized integration grids + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 5.1.0 + For citations please refer to: https://tddft.org/programs/libxc/ + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.15 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Zen SINGLE_THREADED + Core in use : Zen + Copyright (c) 2011-2014, The OpenBLAS Project + + +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: aug-cc-pVTZ + H, B-Ne : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + R. A. Kendall, T. H. Dunning, Jr., R. J. Harrison, J. Chem. Phys. 96, 6796 (1992) + He : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994) + Li-Be, Na : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + B. P. Prascher, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., A. K. Wilson, Theor. Chem. Acc. 128, 69 (2011) + Mg : Obtained from the Peterson Research Group Website (tyr0.chem.wsu.edu/~kipeters) Feb. 2017 + B. P. Prascher, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., A. K. Wilson, Theor. Chem. Acc. 128, 69 (2011) + Al-Ar : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993) + Sc-Zn : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + N. B. Balabanov, K. A. Peterson, J. Chem. Phys. 123, 064107 (2005) + N. B. Balabanov, K. A. Peterson, J. Chem. Phys. 125, 074110 (2006) + Ga-Kr : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + A. K. Wilson, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., J. Chem. Phys. 110, 7667 (1999) + Ag, Au : Obtained from the Peterson Research Group Website (tyr0.chem.wsu.edu/~kipeters) Feb. 2017 + K. A. Peterson, C. Puzzarini, Theor. Chem. Acc. 114, 283 (2005) + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +INFO : the flag for use of the SHARK integral package has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = input.in +| 1> !uHF aug-cc-pvtz tightscf +| 2> !sp +| 3> +| 4> %maxcore 3200 +| 5> %pal nprocs 16 end +| 6> +| 7> * xyz 0 3 +| 8> O 0.00000000 0.00000000 0.60765400 +| 9> O 0.00000000 0.00000000 -0.60765400 +| 10> * +| 11> +| 12> %scf +| 13> MaxIter 999 +| 14> end +| 15> +| 16> +| 17> %mp2 +| 18> RI true +| 19> end +| 20> +| 21> %casscf +| 22> nel 12 +| 23> norb 7 +| 24> nroots 1 +| 25> maxiter 999 +| 26> end +| 27> +| 28> %mrci +| 29> citype MRCI +| 30> davidsonopt true +| 31> maxiter 999 +| 32> end +| 33> +| 34> +| 35> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 0.000000 0.000000 0.607654 + O 0.000000 0.000000 -0.607654 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 0.000000 0.000000 1.148300 + 1 O 8.0000 0 15.999 0.000000 0.000000 -1.148300 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + O 1 0 0 1.215308000000 0.00000000 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + O 1 0 0 2.296599288364 0.00000000 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 1 groups of distinct atoms + + Group 1 Type O : 19s6p3d2f contracted to 5s4p3d2f pattern {88111/3111/111/11} + +Atom 0O basis set group => 1 +Atom 1O basis set group => 1 + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file input.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 2 +Number of basis functions ... 104 +Number of shells ... 40 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 40 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 28 +Organizing shell pair data ... done ( 0.7 sec) +Shell pair information +Total number of shell pairs ... 820 +Shell pairs after pre-screening ... 774 +Total number of primitive shell pairs ... 996 +Primitive shell pairs kept ... 925 + la=0 lb=0: 207 shell pairs + la=1 lb=0: 176 shell pairs + la=1 lb=1: 36 shell pairs + la=2 lb=0: 132 shell pairs + la=2 lb=1: 48 shell pairs + la=2 lb=2: 21 shell pairs + la=3 lb=0: 88 shell pairs + la=3 lb=1: 32 shell pairs + la=3 lb=2: 24 shell pairs + la=3 lb=3: 10 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 27.867290704249 Eh + +SHARK setup successfully completed in 2.5 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 16.5 MB + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... input + Hartree-Fock type HFTyp .... CASSCF + Total Charge Charge .... 0 + Multiplicity Mult .... 3 + Number of Electrons NEL .... 16 + Basis Dimension Dim .... 92 + Nuclear Repulsion ENuc .... 27.8672907042 Eh + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.466e-04 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.003 sec + +Time for model grid setup = 0.014 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.0 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ + + + ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!! + + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA-CASSCF +------------------------------------------------------------------------------- + +Setting up the integral package ... done +Building the CAS space ... done (21 configurations for Mult=3) + +SYSTEM-SPECIFIC SETTINGS: +Number of active electrons ... 12 +Number of active orbitals ... 7 +Total number of electrons ... 16 +Total number of orbitals ... 92 + +Determined orbital ranges: + Internal 0 - 1 ( 2 orbitals) + Active 2 - 8 ( 7 orbitals) + External 9 - 91 ( 83 orbitals) +Number of rotation parameters ... 761 + +CI-STEP: +CI strategy ... General CI +Number of multiplicity blocks ... 1 +BLOCK 1 WEIGHT= 1.0000 + Multiplicity ... 3 + #(Configurations) ... 21 + #(CSFs) ... 21 + #(Roots) ... 1 + ROOT=0 WEIGHT= 1.000000 + + PrintLevel ... 1 + N(GuessMat) ... 512 + MaxDim(CI) ... 10 + MaxIter(CI) ... 64 + Energy Tolerance CI ... 2.50e-09 + Residual Tolerance CI ... 2.50e-09 + Shift(CI) ... 1.00e-04 + +INTEGRAL-TRANSFORMATION-STEP: + Algorithm ... EXACT + +ORBITAL-IMPROVEMENT-STEP: + Algorithm ... SuperCI(PT) + Default Parametrization ... CAYLEY + Act-Act rotations ... depends on algorithm used + + Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged. + In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal. + + MaxRot ... 2.00e-01 + Max. no of vectors (DIIS) ... 15 + DThresh (cut-off) metric ... 1.00e-06 + Switch step at gradient ... 3.00e-02 + Switch step at iteration ... 50 + Switch step to ... SuperCI(PT) + +SCF-SETTINGS: + Incremental ... on + RIJCOSX approximation ... off + RI-JK approximation ... off + AO integral handling ... DIRECT + Integral Neglect Thresh ... 2.50e-11 + Primitive cutoff TCut ... 2.50e-12 + Energy convergence tolerance ... 2.50e-08 + Orbital gradient convergence ... 2.50e-04 + Max. number of iterations ... 999 + + +FINAL ORBITALS: + Active Orbitals ... natural + Internal Orbitals ... canonical + External Orbitals ... canonical + +------------------ +CAS-SCF ITERATIONS +------------------ + + +MACRO-ITERATION 1: + --- Inactive Energy E0 = -102.50929621 Eh +CI-ITERATION 0: + -149.663088624 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + +BLOCK 1 MULT= 3 NROOTS= 1 +ROOT 0: E= -149.6630886244 Eh + 0.94326 [ 20]: 2222211 + 0.05674 [ 15]: 2221122 + + <<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>> + + E(CAS)= -149.663088624 Eh DE= 0.000000e+00 + --- Energy gap subspaces: Ext-Act = 0.361 Act-Int = 19.051 + N(occ)= 2.00000 2.00000 2.00000 1.94326 1.94326 1.05674 1.05674 + ||g|| = 1.533852e+00 Max(G)= 6.797319e-01 Rot=91,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=3): ||X|| = 0.068163115 Max(X)(15,7) = 0.026169488 + --- SFit(Active Orbitals) + +MACRO-ITERATION 2: + --- Inactive Energy E0 = -102.52804583 Eh +CI-ITERATION 0: + -149.691215391 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -149.691215391 Eh DE= -2.812677e-02 + --- Energy gap subspaces: Ext-Act = 0.355 Act-Int = 19.083 + N(occ)= 2.00000 2.00000 2.00000 1.94373 1.94373 1.05627 1.05627 + ||g|| = 1.249785e-01 Max(G)= 4.500059e-02 Rot=91,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=3): ||X|| = 0.014201765 Max(X)(14,7) = -0.005469492 + --- SFit(Active Orbitals) + +MACRO-ITERATION 3: + --- Inactive Energy E0 = -102.52861899 Eh +CI-ITERATION 0: + -149.691706573 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -149.691706573 Eh DE= -4.911812e-04 + --- Energy gap subspaces: Ext-Act = 0.353 Act-Int = 19.078 + N(occ)= 2.00000 2.00000 2.00000 1.94377 1.94377 1.05623 1.05623 + ||g|| = 1.935374e-02 Max(G)= -6.069395e-03 Rot=62,4 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=3): ||X|| = 0.002780538 Max(X)(14,8) = 0.001179328 + --- SFit(Active Orbitals) + +MACRO-ITERATION 4: + --- Inactive Energy E0 = -102.52864127 Eh +CI-ITERATION 0: + -149.691723077 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -149.691723077 Eh DE= -1.650475e-05 + --- Energy gap subspaces: Ext-Act = 0.352 Act-Int = 19.079 + N(occ)= 2.00000 2.00000 2.00000 1.94379 1.94379 1.05621 1.05621 + ||g|| = 3.207605e-03 Max(G)= -1.034912e-03 Rot=90,0 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=3): ||X|| = 0.000317454 Max(X)(14,7) = -0.000114234 + --- SFit(Active Orbitals) + +MACRO-ITERATION 5: + --- Inactive Energy E0 = -102.52862061 Eh +CI-ITERATION 0: + -149.691723423 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -149.691723423 Eh DE= -3.454465e-07 + --- Energy gap subspaces: Ext-Act = 0.352 Act-Int = 19.079 + N(occ)= 2.00000 2.00000 2.00000 1.94380 1.94380 1.05620 1.05620 + ||g|| = 3.448241e-04 Max(G)= 1.172317e-04 Rot=91,1 + --- Orbital Update [SuperCI(PT)] + --- Canonicalize Internal Space + --- Canonicalize External Space + --- SX_PT (Skipped TA=0 IT=3): ||X|| = 0.000038797 Max(X)(25,8) = 0.000013309 + --- SFit(Active Orbitals) + +MACRO-ITERATION 6: + --- Inactive Energy E0 = -102.52862262 Eh +CI-ITERATION 0: + -149.691723428 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -149.691723428 Eh DE= -5.171614e-09 + --- Energy gap subspaces: Ext-Act = 0.352 Act-Int = 19.079 + N(occ)= 2.00000 2.00000 2.00000 1.94379 1.94379 1.05621 1.05621 + ||g|| = 5.912935e-05 Max(G)= -1.663872e-05 Rot=30,4 + ---- THE CAS-SCF ENERGY HAS CONVERGED ---- + ---- THE CAS-SCF GRADIENT HAS CONVERGED ---- + --- FINALIZING ORBITALS --- + ---- DOING ONE FINAL ITERATION FOR PRINTING ---- + --- Forming Natural Orbitals + --- Canonicalize Internal Space + --- Canonicalize External Space + +MACRO-ITERATION 7: + --- Inactive Energy E0 = -102.52862262 Eh + --- All densities will be recomputed +CI-ITERATION 0: + -149.691723428 0.000000000000 ( 0.00) + CI-PROBLEM SOLVED + DENSITIES MADE + E(CAS)= -149.691723428 Eh DE= -5.184120e-11 + --- Energy gap subspaces: Ext-Act = 0.321 Act-Int = 19.112 + N(occ)= 2.00000 2.00000 2.00000 1.94379 1.94379 1.05621 1.05621 + ||g|| = 5.912952e-05 Max(G)= -1.814644e-05 Rot=30,3 +-------------- +CASSCF RESULTS +-------------- + +Final CASSCF energy : -149.691723428 Eh -4073.3189 eV + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -20.717072 -563.7402 + 1 2.0000 -20.716076 -563.7131 + 2 2.0000 -1.103010 -30.0144 + 3 2.0000 -0.754136 -20.5211 + 4 2.0000 -1.603873 -43.6436 + 5 1.9438 -0.687927 -18.7194 + 6 1.9438 -0.687927 -18.7194 + 7 1.0562 -0.220276 -5.9940 + 8 1.0562 -0.220276 -5.9940 + 9 0.0000 0.100407 2.7322 + 10 0.0000 0.144727 3.9382 + 11 0.0000 0.154666 4.2087 + 12 0.0000 0.154666 4.2087 + 13 0.0000 0.202570 5.5122 + 14 0.0000 0.202570 5.5122 + 15 0.0000 0.204106 5.5540 + 16 0.0000 0.328917 8.9503 + 17 0.0000 0.503914 13.7122 + 18 0.0000 0.572608 15.5815 + 19 0.0000 0.572608 15.5815 + 20 0.0000 0.672009 18.2863 + 21 0.0000 0.759907 20.6781 + 22 0.0000 0.759907 20.6781 + 23 0.0000 0.799552 21.7569 + 24 0.0000 0.799552 21.7569 + 25 0.0000 0.819143 22.2900 + 26 0.0000 0.819143 22.2900 + 27 0.0000 0.858834 23.3701 + 28 0.0000 0.905770 24.6473 + 29 0.0000 0.905770 24.6473 + 30 0.0000 0.981290 26.7022 + 31 0.0000 1.000087 27.2137 + 32 0.0000 1.158714 31.5302 + 33 0.0000 1.158714 31.5302 + 34 0.0000 1.563802 42.5532 + 35 0.0000 1.859277 50.5935 + 36 0.0000 1.859277 50.5935 + 37 0.0000 1.870556 50.9004 + 38 0.0000 1.870556 50.9004 + 39 0.0000 1.921335 52.2822 + 40 0.0000 1.921335 52.2822 + 41 0.0000 2.190962 59.6191 + 42 0.0000 2.190962 59.6191 + 43 0.0000 2.194096 59.7044 + 44 0.0000 2.210971 60.1636 + 45 0.0000 2.210971 60.1636 + 46 0.0000 2.256256 61.3959 + 47 0.0000 2.256256 61.3959 + 48 0.0000 2.319170 63.1078 + 49 0.0000 2.319170 63.1078 + 50 0.0000 2.352583 64.0170 + 51 0.0000 2.686961 73.1159 + 52 0.0000 2.686961 73.1159 + 53 0.0000 2.688094 73.1468 + 54 0.0000 2.832791 77.0842 + 55 0.0000 2.832791 77.0842 + 56 0.0000 2.884187 78.4827 + 57 0.0000 3.116695 84.8096 + 58 0.0000 3.116695 84.8096 + 59 0.0000 3.513940 95.6192 + 60 0.0000 4.122064 112.1671 + 61 0.0000 4.122064 112.1671 + 62 0.0000 4.389435 119.4426 + 63 0.0000 4.928176 134.1025 + 64 0.0000 4.928176 134.1025 + 65 0.0000 5.945711 161.7910 + 66 0.0000 5.945711 161.7910 + 67 0.0000 6.014172 163.6539 + 68 0.0000 6.097579 165.9236 + 69 0.0000 6.097579 165.9236 + 70 0.0000 6.202505 168.7787 + 71 0.0000 6.319948 171.9745 + 72 0.0000 6.319948 171.9745 + 73 0.0000 6.506812 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0.0 0.0 20.5 0.0 0.0 + 1 O dxy 0.0 0.0 20.5 0.0 0.0 0.0 + 1 O f0 0.0 11.3 0.0 0.0 0.0 0.0 + 1 O f+2 10.8 0.0 0.0 29.5 0.0 0.0 + 1 O f-2 0.0 0.0 29.5 0.0 0.0 0.0 + 1 O f+3 0.0 0.0 0.0 0.0 5.1 44.9 + 1 O f-3 0.0 0.0 0.0 0.0 44.9 5.1 + + 48 49 50 51 52 53 + 2.31917 2.31917 2.35258 2.68696 2.68696 2.68809 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.0 0.0 14.3 0.0 0.0 22.0 + 0 O pz 0.0 0.0 1.5 0.0 0.0 16.2 + 0 O px 4.7 0.0 0.0 2.1 0.8 0.0 + 0 O py 0.0 4.7 0.0 0.8 2.1 0.0 + 0 O dz2 0.0 0.0 19.9 0.0 0.0 8.5 + 0 O dxz 18.2 0.1 0.0 2.0 0.8 0.0 + 0 O dyz 0.1 18.2 0.0 0.8 2.0 0.0 + 0 O f0 0.0 0.0 14.2 0.0 0.0 3.3 + 0 O f+1 26.8 0.1 0.0 31.7 12.6 0.0 + 0 O f-1 0.1 26.8 0.0 12.6 31.7 0.0 + 1 O s 0.0 0.0 14.3 0.0 0.0 22.0 + 1 O pz 0.0 0.0 1.5 0.0 0.0 16.2 + 1 O px 4.7 0.0 0.0 2.1 0.8 0.0 + 1 O py 0.0 4.7 0.0 0.8 2.1 0.0 + 1 O dz2 0.0 0.0 19.9 0.0 0.0 8.5 + 1 O dxz 18.2 0.1 0.0 2.0 0.8 0.0 + 1 O dyz 0.1 18.2 0.0 0.8 2.0 0.0 + 1 O f0 0.0 0.0 14.2 0.0 0.0 3.3 + 1 O f+1 26.8 0.1 0.0 31.7 12.6 0.0 + 1 O f-1 0.1 26.8 0.0 12.6 31.7 0.0 + + 54 55 56 57 58 59 + 2.83279 2.83279 2.88419 3.11670 3.11670 3.51394 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.0 0.0 9.7 0.0 0.0 17.6 + 0 O pz 0.0 0.0 5.1 0.0 0.0 16.4 + 0 O px 0.0 0.0 0.0 17.7 0.2 0.0 + 0 O py 0.0 0.0 0.0 0.2 17.7 0.0 + 0 O dz2 0.0 0.0 9.8 0.0 0.0 9.8 + 0 O dxz 0.0 0.0 0.0 24.9 0.3 0.0 + 0 O dyz 0.0 0.0 0.0 0.3 24.9 0.0 + 0 O dx2y2 0.0 14.5 0.0 0.0 0.0 0.0 + 0 O dxy 14.5 0.0 0.0 0.0 0.0 0.0 + 0 O f0 0.0 0.0 25.4 0.0 0.0 6.1 + 0 O f+1 0.0 0.0 0.0 6.8 0.1 0.0 + 0 O f-1 0.0 0.0 0.0 0.1 6.8 0.0 + 0 O f+2 0.0 35.5 0.0 0.0 0.0 0.0 + 0 O f-2 35.5 0.0 0.0 0.0 0.0 0.0 + 1 O s 0.0 0.0 9.7 0.0 0.0 17.6 + 1 O pz 0.0 0.0 5.1 0.0 0.0 16.4 + 1 O px 0.0 0.0 0.0 17.7 0.2 0.0 + 1 O py 0.0 0.0 0.0 0.2 17.7 0.0 + 1 O dz2 0.0 0.0 9.8 0.0 0.0 9.8 + 1 O dxz 0.0 0.0 0.0 24.9 0.3 0.0 + 1 O dyz 0.0 0.0 0.0 0.3 24.9 0.0 + 1 O dx2y2 0.0 14.5 0.0 0.0 0.0 0.0 + 1 O dxy 14.5 0.0 0.0 0.0 0.0 0.0 + 1 O f0 0.0 0.0 25.4 0.0 0.0 6.1 + 1 O f+1 0.0 0.0 0.0 6.8 0.1 0.0 + 1 O f-1 0.0 0.0 0.0 0.1 6.8 0.0 + 1 O f+2 0.0 35.5 0.0 0.0 0.0 0.0 + 1 O f-2 35.5 0.0 0.0 0.0 0.0 0.0 + + 60 61 62 63 64 65 + 4.12206 4.12206 4.38944 4.92818 4.92818 5.94571 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.0 0.0 2.3 0.0 0.0 0.0 + 0 O pz 0.0 0.0 41.4 0.0 0.0 0.0 + 0 O px 24.6 25.1 0.0 37.8 0.0 0.1 + 0 O py 25.1 24.6 0.0 0.0 37.8 0.1 + 0 O dz2 0.0 0.0 3.9 0.0 0.0 0.0 + 0 O dxz 0.1 0.1 0.0 9.3 0.0 1.8 + 0 O dyz 0.1 0.1 0.0 0.0 9.3 1.8 + 0 O f0 0.0 0.0 2.5 0.0 0.0 0.0 + 0 O f+1 0.1 0.1 0.0 2.8 0.0 23.4 + 0 O f-1 0.1 0.1 0.0 0.0 2.8 22.8 + 1 O s 0.0 0.0 2.3 0.0 0.0 0.0 + 1 O pz 0.0 0.0 41.4 0.0 0.0 0.0 + 1 O px 24.6 25.1 0.0 37.8 0.0 0.1 + 1 O py 25.1 24.6 0.0 0.0 37.8 0.1 + 1 O dz2 0.0 0.0 3.9 0.0 0.0 0.0 + 1 O dxz 0.1 0.1 0.0 9.3 0.0 1.8 + 1 O dyz 0.1 0.1 0.0 0.0 9.3 1.8 + 1 O f0 0.0 0.0 2.5 0.0 0.0 0.0 + 1 O f+1 0.1 0.1 0.0 2.8 0.0 23.4 + 1 O f-1 0.1 0.1 0.0 0.0 2.8 22.8 + + 66 67 68 69 70 71 + 5.94571 6.01417 6.09758 6.09758 6.20251 6.31995 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.0 2.2 0.0 0.0 2.8 0.0 + 0 O pz 0.0 0.3 0.0 0.0 9.6 0.0 + 0 O px 0.1 0.0 0.0 0.0 0.0 0.0 + 0 O py 0.1 0.0 0.0 0.0 0.0 0.0 + 0 O dz2 0.0 9.7 0.0 0.0 9.2 0.0 + 0 O dxz 1.8 0.0 0.0 0.0 0.0 0.0 + 0 O dyz 1.8 0.0 0.0 0.0 0.0 0.0 + 0 O dx2y2 0.0 0.0 0.2 0.0 0.0 0.0 + 0 O dxy 0.0 0.0 0.0 0.2 0.0 0.0 + 0 O f0 0.0 37.8 0.0 0.0 28.4 0.0 + 0 O f+1 22.8 0.0 0.0 0.0 0.0 0.0 + 0 O f-1 23.4 0.0 0.0 0.0 0.0 0.0 + 0 O f+2 0.0 0.0 49.8 0.0 0.0 0.0 + 0 O f-2 0.0 0.0 0.0 49.8 0.0 0.0 + 0 O f+3 0.0 0.0 0.0 0.0 0.0 48.5 + 0 O f-3 0.0 0.0 0.0 0.0 0.0 1.5 + 1 O s 0.0 2.2 0.0 0.0 2.8 0.0 + 1 O pz 0.0 0.3 0.0 0.0 9.6 0.0 + 1 O px 0.1 0.0 0.0 0.0 0.0 0.0 + 1 O py 0.1 0.0 0.0 0.0 0.0 0.0 + 1 O dz2 0.0 9.7 0.0 0.0 9.2 0.0 + 1 O dxz 1.8 0.0 0.0 0.0 0.0 0.0 + 1 O dyz 1.8 0.0 0.0 0.0 0.0 0.0 + 1 O dx2y2 0.0 0.0 0.2 0.0 0.0 0.0 + 1 O dxy 0.0 0.0 0.0 0.2 0.0 0.0 + 1 O f0 0.0 37.8 0.0 0.0 28.4 0.0 + 1 O f+1 22.8 0.0 0.0 0.0 0.0 0.0 + 1 O f-1 23.4 0.0 0.0 0.0 0.0 0.0 + 1 O f+2 0.0 0.0 49.8 0.0 0.0 0.0 + 1 O f-2 0.0 0.0 0.0 49.8 0.0 0.0 + 1 O f+3 0.0 0.0 0.0 0.0 0.0 48.5 + 1 O f-3 0.0 0.0 0.0 0.0 0.0 1.5 + + 72 73 74 75 76 77 + 6.31995 6.50681 6.50681 6.86286 6.89694 6.89694 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.0 0.0 0.0 8.4 0.0 0.0 + 0 O pz 0.0 0.0 0.0 14.1 0.0 0.0 + 0 O dz2 0.0 0.0 0.0 27.5 0.0 0.0 + 0 O dx2y2 0.0 0.0 0.0 0.0 49.9 0.0 + 0 O dxy 0.0 0.0 0.0 0.0 0.0 49.9 + 0 O f+2 0.0 0.0 0.0 0.0 0.1 0.0 + 0 O f-2 0.0 0.0 0.0 0.0 0.0 0.1 + 0 O f+3 1.5 0.1 49.9 0.0 0.0 0.0 + 0 O f-3 48.5 49.9 0.1 0.0 0.0 0.0 + 1 O s 0.0 0.0 0.0 8.4 0.0 0.0 + 1 O pz 0.0 0.0 0.0 14.1 0.0 0.0 + 1 O dz2 0.0 0.0 0.0 27.5 0.0 0.0 + 1 O dx2y2 0.0 0.0 0.0 0.0 49.9 0.0 + 1 O dxy 0.0 0.0 0.0 0.0 0.0 49.9 + 1 O f+2 0.0 0.0 0.0 0.0 0.1 0.0 + 1 O f-2 0.0 0.0 0.0 0.0 0.0 0.1 + 1 O f+3 1.5 0.1 49.9 0.0 0.0 0.0 + 1 O f-3 48.5 49.9 0.1 0.0 0.0 0.0 + + 78 79 80 81 82 83 + 6.93097 6.93097 7.05093 7.05093 7.18638 7.18638 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O dxz 0.0 0.0 0.0 0.0 25.0 21.2 + 0 O dyz 0.0 0.0 0.0 0.0 21.2 25.0 + 0 O dx2y2 0.5 0.0 49.7 0.0 0.0 0.0 + 0 O dxy 0.0 0.5 0.0 49.7 0.0 0.0 + 0 O f+1 0.0 0.0 0.0 0.0 2.0 1.7 + 0 O f-1 0.0 0.0 0.0 0.0 1.7 2.0 + 0 O f+2 49.5 0.0 0.3 0.0 0.0 0.0 + 0 O f-2 0.0 49.5 0.0 0.3 0.0 0.0 + 1 O dxz 0.0 0.0 0.0 0.0 25.0 21.2 + 1 O dyz 0.0 0.0 0.0 0.0 21.2 25.0 + 1 O dx2y2 0.5 0.0 49.7 0.0 0.0 0.0 + 1 O dxy 0.0 0.5 0.0 49.7 0.0 0.0 + 1 O f+1 0.0 0.0 0.0 0.0 2.0 1.7 + 1 O f-1 0.0 0.0 0.0 0.0 1.7 2.0 + 1 O f+2 49.5 0.0 0.3 0.0 0.0 0.0 + 1 O f-2 0.0 49.5 0.0 0.3 0.0 0.0 + + 84 85 86 87 88 89 + 7.47345 7.47345 7.75143 7.75143 7.96223 8.28986 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.0 0.0 0.0 0.0 3.1 7.9 + 0 O pz 0.0 0.0 0.0 0.0 1.7 8.1 + 0 O px 3.3 0.0 1.9 0.0 0.0 0.0 + 0 O py 0.0 3.3 0.0 1.9 0.0 0.0 + 0 O dz2 0.0 0.0 0.0 0.0 34.1 14.6 + 0 O dxz 46.5 0.0 1.9 0.0 0.0 0.0 + 0 O dyz 0.0 46.5 0.0 1.9 0.0 0.0 + 0 O f0 0.0 0.0 0.0 0.0 11.1 19.3 + 0 O f+1 0.2 0.0 46.1 0.0 0.0 0.0 + 0 O f-1 0.0 0.2 0.0 46.1 0.0 0.0 + 1 O s 0.0 0.0 0.0 0.0 3.1 7.9 + 1 O pz 0.0 0.0 0.0 0.0 1.7 8.1 + 1 O px 3.3 0.0 1.9 0.0 0.0 0.0 + 1 O py 0.0 3.3 0.0 1.9 0.0 0.0 + 1 O dz2 0.0 0.0 0.0 0.0 34.1 14.6 + 1 O dxz 46.5 0.0 1.9 0.0 0.0 0.0 + 1 O dyz 0.0 46.5 0.0 1.9 0.0 0.0 + 1 O f0 0.0 0.0 0.0 0.0 11.1 19.3 + 1 O f+1 0.2 0.0 46.1 0.0 0.0 0.0 + 1 O f-1 0.0 0.2 0.0 46.1 0.0 0.0 + + 90 91 + 12.57676 14.21504 + 0.00000 0.00000 + -------- -------- + 0 O s 42.5 41.9 + 0 O pz 3.3 5.8 + 0 O dz2 3.3 1.4 + 0 O f0 0.8 0.9 + 1 O s 42.5 41.9 + 1 O pz 3.3 5.8 + 1 O dz2 3.3 1.4 + 1 O f0 0.8 0.9 + +---------------------------- +LOEWDIN REDUCED ACTIVE MOs +---------------------------- + + 0 1 2 3 4 5 + -20.71707 -20.71608 -1.10301 -0.75414 -1.60387 -0.68793 + 2.00000 2.00000 2.00000 2.00000 2.00000 1.94379 + -------- -------- -------- -------- -------- -------- + 0 O s 49.0 49.1 20.9 7.4 45.9 0.0 + 0 O pz 0.3 0.2 30.1 27.8 7.4 0.0 + 0 O py 0.0 0.0 0.0 0.0 0.0 42.7 + 1 O s 49.0 49.1 35.2 19.7 19.4 0.0 + 1 O pz 0.3 0.2 4.7 40.9 19.7 0.0 + 1 O py 0.0 0.0 0.0 0.0 0.0 42.7 + + 6 7 8 9 10 11 + -0.68793 -0.22028 -0.22028 0.10041 0.14473 0.15467 + 1.94379 1.05621 1.05621 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 O s 0.0 0.0 0.0 1.6 38.8 0.0 + 0 O pz 0.0 0.0 0.0 47.4 10.8 0.0 + 0 O px 42.7 0.0 40.0 0.0 0.0 20.3 + 0 O py 3.4 40.0 0.0 0.0 0.0 29.3 + 0 O dxz 2.2 0.0 7.0 0.0 0.0 0.1 + 0 O dyz 0.2 7.0 0.0 0.0 0.0 0.1 + 1 O s 0.0 0.0 0.0 1.6 38.8 0.0 + 1 O pz 0.0 0.0 0.0 47.4 10.8 0.0 + 1 O px 42.7 0.0 40.0 0.0 0.0 20.3 + 1 O py 3.4 40.0 0.0 0.0 0.0 29.3 + 1 O dxz 2.2 0.0 7.0 0.0 0.0 0.1 + 1 O dyz 0.2 7.0 0.0 0.0 0.0 0.1 + +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... input.scfp +Input spin density ... input.scfr +BaseName (.gbw .S,...) ... input + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +------------------------------------------ +MULLIKEN ATOMIC CHARGES AND SPIN DENSITIES +------------------------------------------ + 0 O : -0.000000 1.000000 + 1 O : 0.000000 1.000000 +Sum of atomic charges : 0.0000000 +Sum of atomic spin densities: 2.0000000 + +--------------------------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +--------------------------------------------------- +CHARGE + 0 O s : 3.955102 s : 3.955102 + pz : 1.033371 p : 3.995782 + px : 1.481205 + py : 1.481205 + dz2 : 0.008746 d : 0.038506 + dxz : 0.014880 + dyz : 0.014880 + dx2y2 : 0.000000 + dxy : 0.000000 + f0 : 0.002781 f : 0.010611 + f+1 : 0.003915 + f-1 : 0.003915 + f+2 : 0.000000 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + 1 O s : 3.955102 s : 3.955102 + pz : 1.033371 p : 3.995782 + px : 1.481205 + py : 1.481205 + dz2 : 0.008746 d : 0.038506 + dxz : 0.014880 + dyz : 0.014880 + dx2y2 : 0.000000 + dxy : 0.000000 + f0 : 0.002781 f : 0.010611 + f+1 : 0.003915 + f-1 : 0.003915 + f+2 : 0.000000 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + +SPIN + 0 O s : 0.000000 s : 0.000000 + pz : 0.000000 p : 0.998893 + px : 0.499447 + py : 0.499447 + dz2 : 0.000000 d : -0.001142 + dxz : -0.000571 + dyz : -0.000571 + dx2y2 : 0.000000 + dxy : 0.000000 + f0 : 0.000000 f : 0.002249 + f+1 : 0.001124 + f-1 : 0.001124 + f+2 : 0.000000 + f-2 : -0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + 1 O s : -0.000000 s : -0.000000 + pz : 0.000000 p : 0.998893 + px : 0.499447 + py : 0.499447 + dz2 : 0.000000 d : -0.001142 + dxz : -0.000571 + dyz : -0.000571 + dx2y2 : 0.000000 + dxy : 0.000000 + f0 : 0.000000 f : 0.002249 + f+1 : 0.001124 + f-1 : 0.001124 + f+2 : 0.000000 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +----------------------------------------- +LOEWDIN ATOMIC CHARGES AND SPIN DENSITIES +----------------------------------------- + 0 O : -0.000000 1.000000 + 1 O : 0.000000 1.000000 + +-------------------------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +-------------------------------------------------- +CHARGE + 0 O s : 3.444799 s : 3.444799 + pz : 1.315927 p : 3.953749 + px : 1.318911 + py : 1.318911 + dz2 : 0.184502 d : 0.424528 + dxz : 0.120013 + dyz : 0.120013 + dx2y2 : 0.000000 + dxy : 0.000000 + f0 : 0.054773 f : 0.176924 + f+1 : 0.061076 + f-1 : 0.061076 + f+2 : 0.000000 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + 1 O s : 3.444799 s : 3.444799 + pz : 1.315927 p : 3.953749 + px : 1.318911 + py : 1.318911 + dz2 : 0.184502 d : 0.424528 + dxz : 0.120013 + dyz : 0.120013 + dx2y2 : 0.000000 + dxy : 0.000000 + f0 : 0.054773 f : 0.176924 + f+1 : 0.061076 + f-1 : 0.061076 + f+2 : 0.000000 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + +SPIN + 0 O s : 0.000000 s : 0.000000 + pz : 0.000000 p : 0.807752 + px : 0.403876 + py : 0.403876 + dz2 : -0.000000 d : 0.134443 + dxz : 0.067221 + dyz : 0.067221 + dx2y2 : 0.000000 + dxy : 0.000000 + f0 : -0.000000 f : 0.057806 + f+1 : 0.028903 + f-1 : 0.028903 + f+2 : 0.000000 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + 1 O s : -0.000000 s : -0.000000 + pz : 0.000000 p : 0.807752 + px : 0.403876 + py : 0.403876 + dz2 : 0.000000 d : 0.134443 + dxz : 0.067221 + dyz : 0.067221 + dx2y2 : 0.000000 + dxy : 0.000000 + f0 : 0.000000 f : 0.057806 + f+1 : 0.028903 + f-1 : 0.028903 + f+2 : 0.000000 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 O 8.0000 8.0000 -0.0000 2.1340 1.4220 0.7121 + 1 O 8.0000 8.0000 0.0000 2.1340 1.4220 0.7121 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-O ) : 1.4220 + + +------------------------------------------------------------- + Forming the transition density ... done in 0.000239 sec +------------------------------------------------------------- + + + +========================================== +CASSCF UV, CD spectra and dipole moments +========================================== +------------------- +ABSORPTION SPECTRUM +------------------- + +Center of mass = ( 0.0000, 0.0000, 0.0000) +Nuclear contribution to the dipole moment = 0.000000, 0.000000, 0.000000 au + +Calculating the Dipole integrals ... done +Transforming integrals ... done +Calculating the Linear Momentum integrals ... done +Transforming integrals ... done +Calculating the Angular Momentum integrals ... done +Transforming integrals ... done + +------------------------------------------------------------------------------ + DIPOLE MOMENTS +------------------------------------------------------------------------------ + Root Block TX TY TZ |T| + (Debye) (Debye) (Debye) (Debye) +------------------------------------------------------------------------------ + 0 0 -0.00000 0.00000 -0.00000 0.00000 + +-------------- +CASSCF TIMINGS +-------------- + +Total time ... 2.2 sec +Sum of individual times ... 1.6 sec ( 74.3%) + +Calculation of AO operators + F(Core) operator ... 0.3 sec ( 14.6%) + G(Act) operator ... 0.4 sec ( 16.3%) + J(AO) operators ... 0.0 sec ( 0.0%) +Calculation of MO transformed quantities + J(MO) operators ... 0.9 sec ( 39.1%) + (pq|rs) integrals ... 0.0 sec ( 0.0%) + AO->MO one electron integrals ... 0.0 sec ( 0.1%) +Configuration interaction steps + CI-setup phase ... 0.0 sec ( 0.1%) + CI-solution phase ... 0.0 sec ( 1.5%) + Generation of densities ... 0.0 sec ( 0.1%) +Orbital improvement steps + Orbital gradient ... 0.0 sec ( 1.8%) + O(1) converger ... 0.0 sec ( 0.6%) +Properties ... 0.0 sec ( 0.0%) + SOC integral calculation ... 0.0 sec ( 0.0%) + SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%) + SOC RMEs ... 0.0 sec ( 0.0%) + +Maximum memory used throughout the entire CASSCF-calculation: 76.0 MB +Warning: no block have been defined for MRCI - copying CASSCF information! + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA MRCI +------------------------------------------------------------------------------ + +Transformed one-electron integrals ... input.cih.tmp +Transformed RI-integrals ... input.rijt.tmp +Output vectors ... input.mrci + +---------------- +MRCI-SETUP PHASE +---------------- + +GBW-Name ... input.gbw +IVO-Name ... input.ivo +HName ... input.H.tmp +SName ... input.S.tmp +CIHName ... input.cih.tmp +CIFName ... input.cif.tmp +MRCIName ... input.mrci +IntFiles ... input.rijt.tmp +LocName ... input.loc +MRCIInput ... input.mrciinp +Basis dimension ... 92 +Improved Virtual Orbitals ... OFF +Orbital localization ... OFF + +Figured out Orbital ranges +Set data to blocks + +----------------------- +FROZEN CORE FOCK MATRIX +----------------------- + +Improved virtual orbitals (IVOs) WILL NOT be constructed +Orbital Range is before PREP ... Int= 2- 1 Act= 2- 8 Ext= 9- 91 +Calculating Frozen Core Matrices ... (look at input.lastciprep) +Warning: FirstInternal=2 LastInternal=1 NInternals=0 - setting LastInternal for FI=-1 + +------------------------------------------------------------------------------ + ORCA CI-PREPARATION +------------------------------------------------------------------------------ +Reading the GBW file ... done + + +One-Electron Matrix ... input.H.tmp +GBW-File ... input.gbw +First MO in the CI ... 2 +Integral package used ... LIBINT +Reading the GBW file ... done + +Reading the one-electron matrix ... done +Forming inactive density ... done +Forming Fock matrix/matrices ... +Nuclear repulsion ... 27.867291 +Core repulsion ... 27.867291 +One-electron energy ... -141.599467 +Fock-energy ... -119.192360 +Final value ... -102.528623 +done +Transforming integrals ... done +Storing passive energy ... done ( -102.52862262 Eh) +The internal FI matrix is equal to the CIH matrix; storing it as such! + .... done with the Frozen Core Fock matrices +Final Orbital Range is now ... Int= 2- 1 Act= 2- 8 Ext= 9- 91 + +------------------------------ +PARTIAL COULOMB TRANSFORMATION +------------------------------ + +Dimension of the basis ... 92 +Number of internal MOs ... 90 (2-91) +Pair cutoff ... 2.500e-12 Eh +Number of AO pairs included in the trafo ... 4278 +Total Number of distinct AO pairs ... 4278 +Memory devoted for trafo ... 3200 MB +Memory needed per MO pair ... 0 MB +Max. Number of MO pairs treated together ... 98043 +Memory needed per MO ... 2 MB +Max. Number of MOs treated per batch ... 90 +Number Format for Storage ... Double (8 Byte) +Integral package used ... LIBINT + + --->>> The Coulomb operators (i,j|mue,nue) will be calculated + +Starting integral evaluation: +: : 22330 b 0 skpd 0.012 s ( 0.001 ms/b) +: 32480 b 0 skpd 0.011 s ( 0.000 ms/b) +: 24360 b 0 skpd 0.013 s ( 0.001 ms/b) +: 16240 b 0 skpd 0.016 s ( 0.001 ms/b) + 14616 b 0 skpd 0.010 s ( 0.001 ms/b) +: 19488 b 0 skpd 0.019 s ( 0.001 ms/b) +: 12992 b 0 skpd 0.017 s ( 0.001 ms/b) +: 8526 b 0 skpd 0.012 s ( 0.001 ms/b) +: 9744 b 0 skpd 0.022 s ( 0.002 ms/b) +: 4060 b 0 skpd 0.017 s ( 0.004 ms/b) +Collecting buffer AOJ + ... done with AO integral generation +Closing buffer AOJ ( 0.06 GB; CompressionRatio= 2.35) +Number of MO pairs included in the trafo ... 4095 + ... Now sorting integrals +IBATCH = 1 of 2 +IBATCH = 2 of 2 +Closing buffer JAO ( 0.13 GB; CompressionRatio= 1.00) +TOTAL TIME for half transformation ... 0.213 sec +AO-integral generation ... 0.112 sec +Half transformation ... 0.040 sec +J-integral sorting ... 0.060 sec +Collecting buffer JAO + +------------------- +FULL TRANSFORMATION +------------------- + +Processing MO 10 +Processing MO 20 +Processing MO 30 +Processing MO 40 +Processing MO 50 +Processing MO 60 +Processing MO 70 +Processing MO 80 +Processing MO 90 +Full transformation done +Number of integrals made ... 8386560 +Number of integrals stored ... 1944983 +Timings: +Time for first half transformation ... 0.221 sec +Time for second half transformation ... 0.043 sec +Total time ... 0.266 sec + +------------------ +CI-BLOCK STRUCTURE +------------------ + +Number of CI-blocks ... 1 + +=========== +CI BLOCK 1 +=========== +Multiplicity ... 3 +Irrep ... -1 +Number of reference defs ... 1 + Reference 1: CAS(12,7) + +Excitation type ... CISD +Excitation flags for singles: + 1 1 1 1 +Excitation flags for doubles: + 1 1 1 / 1 1 1 / 1 1 1 + + + + -------------------------------------------------------------------- + -------------------- ALL SETUP TASKS ACCOMPLISHED ------------------ + -------------------- ( 0.550 sec) ------------------ + -------------------------------------------------------------------- + + + + ################################################### + # # + # M R C I # + # # + # TSel = 1.000e-06 Eh # + # TPre = 1.000e-04 # + # TIntCut = 1.000e-10 Eh # + # Extrapolation to unselected MR-CI by full MP2 # + # DAVIDSON-1 Correction to full CI # + # # + ################################################### + + +--------------------- +INTEGRAL ORGANIZATION +--------------------- + +Reading the one-Electron matrix ... done +E0 read was -102.528622621202 +Reading the internal Fock matrix ... done +Preparing the integral list ... done +Loading the full integral list ... done +Making the simple integrals ... done + + *************************************** + * CI-BLOCK 1 * + *************************************** + +Configurations with insufficient # of SOMOs WILL be rejected +Building a CAS(12,7) for multiplicity 3 +Reference Space: + Initial Number of Configurations : 21 + Internal Orbitals : 2 - 1 + Active Orbitals : 2 - 8 + External Orbitals : 9 - 91 +The number of CSFs in the reference is 21 +Calling MRPT_Selection with N(ref)=21 +------------------ +REFERENCE SPACE CI +------------------ + + Pre-diagonalization threshold : 1.000e-04 +Warning: Setting NGuessMat to 512 +N(ref-CFG)=21 N(ref-CSF)=21 + + ****Iteration 0**** + Lowest Energy : -149.691723427995 + Maximum Energy change : 149.691723427995 (vector 0) + Maximum residual norm : 0.000000000000 + + *** CONVERGENCE OF RESIDUAL NORM REACHED *** +Reference space selection using TPre= 1.00e-04 + + ... found 2 reference configurations (2 CSFs) + ... now redoing the reference space CI ... + +Warning: Setting NGuessMat to 512 +N(ref-CFG)=2 N(ref-CSF)=2 + + ****Iteration 0**** + Lowest Energy : -149.691723427995 + Maximum Energy change : 149.691723427995 (vector 0) + Maximum residual norm : 0.000000000000 + + *** CONVERGENCE OF RESIDUAL NORM REACHED *** + +---------- +CI-RESULTS +---------- + +The threshold for printing is 0.30 percent +The weights of configurations will be printed. The weights are summed over +all CSFs that belong to a given configuration before printing + +STATE 0: Energy= -149.691723428 Eh RefWeight= 1.0000 0.00 eV 0.0 cm**-1 + 0.0562 : h---h---[2221122] + 0.9438 : h---h---[2222211] + +------------------------------ +MR-PT SELECTION TSel= 1.00e-06 +------------------------------ + + +Setting reference configurations WITHOUT use of symmetry +Building active patterns WITHOUT use of symmetry + +Selection will be done from 2 spatial configurations + ( 0) Refs : Sel: 2CFGs/ 2CSFs Gen: 2CFGs/ 2CSFs ( 0.000 sec) +Building active space densities ... 0.001 sec +Building active space Fock operators ... 0.003 sec + ( 1) (p,q)->(r,s): Sel: 19CFGs/ 19CSFs Gen: 19CFGs/ 19CSFs ( 0.001 sec) + ( 5) (p,-)->(a,-): Sel: 1162CFGs/ 2822CSFs Gen: 1162CFGs/ 2822CSFs ( 0.001 sec) + ( 6) (i,-)->(a,-): Sel: 0CFGs/ 0CSFs Gen: 0CFGs/ 0CSFs ( 0.001 sec) + ( 7) (i,j)->(p,a): Sel: 0CFGs/ 0CSFs Gen: 0CFGs/ 0CSFs ( 0.001 sec) + ( 8) (i,p)->(q,a): Sel: 0CFGs/ 0CSFs Gen: 0CFGs/ 0CSFs ( 0.001 sec) + ( 9) (p,q)->(r,a): Sel: 882CFGs/ 1950CSFs Gen: 4648CFGs/ 8632CSFs ( 0.001 sec) + (10) (i,p)->(a,b): Sel: 0CFGs/ 0CSFs Gen: 0CFGs/ 0CSFs ( 0.001 sec) + (11) (p,q)->(a,b): Sel: 13684CFGs/ 71990CSFs Gen: 177620CFGs/ 902210CSFs ( 0.005 sec) + (12) (i,j)->(a,b): Sel: 0CFGs/ 0CSFs Gen: 0CFGs/ 0CSFs ( 2.886 sec) + +Selection results: +Total number of generated configurations: 183451 +Number of selected configurations : 15749 ( 8.6%) +Total number of generated CSFs : 913685 +Number of selected CSFS : 76783 ( 8.4%) + +The selected tree structure: +Number of selected Internal Portions : 21 +Number of selected Singly External Portions: 70 + average number of VMOs/Portion : 28.79 + percentage of selected singly externals : 35.17 +Number of selected Doubly External Portions: 51 + average number of VMOs/Portion : 263.15 + percentage of selected doubly externals : 7.88 + +Diagonal second order perturbation results: +State E(tot) E(0)+E(1) E2(sel) E2(unsel) + Eh Eh Eh Eh +---------------------------------------------------------------- + 0 -150.134252690 -149.691723428 -0.430653 -0.011876 + +Computing the reference space Hamiltonian ... done (DIM=2) +Storing the reference space Hamiltonian ... done +Finding start and stop indices ... done +Collecting additional information ... done +Entering the DIIS solver section +------------------------ +MULTIROOT DIIS CI SOLVER +------------------------ + +Number of CSFs ... 76783 +Number of configurations ... 15749 +Maximum number of DIIS vectors stored ... 5 +Level shift ... 0.20 +Convergence tolerance on energies ... 2.500e-07 +Convergence tolerance on residual ... 2.500e-07 +Partitioning used ... MOELLER-PLESSET + + + ****Iteration 0**** + State 0: E= -150.060224186 Ec=-0.368500758 R= 0.132718631 W0= 0.90521 + Max energy change = 3.6850e-01 Eh + Max Residual Norm = 1.3272e-01 + + ****Iteration 1**** + State 0: E= -150.068098314 Ec=-0.383822151 R= 0.124176449 W0= 0.94176 + Max energy change = 7.8741e-03 Eh + Max Residual Norm = 1.2418e-01 + + ****Iteration 2**** + State 0: E= -150.087982244 Ec=-0.400243547 R= 0.002007987 W0= 0.92088 + Max energy change = 1.9884e-02 Eh + Max Residual Norm = 2.0080e-03 + + ****Iteration 3**** + State 0: E= -150.088905243 Ec=-0.403249019 R= 0.000636712 W0= 0.91536 + Max energy change = 9.2300e-04 Eh + Max Residual Norm = 6.3671e-04 + + ****Iteration 4**** + State 0: E= -150.089049239 Ec=-0.403891707 R= 0.000164690 W0= 0.91590 + Max energy change = 1.4400e-04 Eh + Max Residual Norm = 1.6469e-04 + + ****Iteration 5**** + State 0: E= -150.089165798 Ec=-0.405389830 R= 0.000013979 W0= 0.91512 + Max energy change = 1.1656e-04 Eh + Max Residual Norm = 1.3979e-05 + + ****Iteration 6**** + State 0: E= -150.089171183 Ec=-0.405649369 R= 0.000000731 W0= 0.91488 + Max energy change = 5.3853e-06 Eh + Max Residual Norm = 7.3075e-07 + + ****Iteration 7**** + State 0: residual converged + State 0: E= -150.089171468 Ec=-0.405710240 R= 0.000000114 W0= 0.91487 + Max energy change = 0.0000e+00 Eh + Max Residual Norm = 1.1401e-07 + *** Convergence of energies reached *** + *** Convergence of residual reached *** + *** All vectors converged *** +Returned from DIIS section + +---------------------------------------------- +MULTI-REFERENCE/MULTI-ROOT DAVIDSON CORRECTION +---------------------------------------------- + + +Summary of multireference corrections: + +Root W(ref) E(MR-CI) E(ref) Delta-E None Davidson-1 Davidson-2 Siegbahn Pople +------------------------------------------------------------------------------------------------------------ + 0 0.915 -150.089171468 -149.683461229 0.405710240 0.000000 -0.034537 -0.041623 -0.037750 -0.033493 +------------------------------------------------------------------------------------------------------------ +Active option = Davidson-1 + +Unselected CSF estimate: +Full relaxed MR-MP2 calculation ... + +Selection will be done from 2 spatial configurations + +Selection will be done from 2 spatial configurations + +Selection will be done from 2 spatial configurations +done +Selected MR-MP2 energies ... + + Root= 0 E(unsel)= -0.008732111 + +---------- +CI-RESULTS +---------- + +The threshold for printing is 0.30 percent +The weights of configurations will be printed. The weights are summed over +all CSFs that belong to a given configuration before printing + +STATE 0: Energy= -150.132440348 Eh RefWeight= 0.9149 0.00 eV 0.0 cm**-1 + 0.0154 : h---h---[2221122] + 0.8994 : h---h---[2222211] +Now choosing densities with flags StateDens=3 and TransDens=1 NStates(total)=1 +State density of the lowest state in each block NStateDens= 2 +GS to excited state transition electron densities NTransDens=0 +NDens(total)=2 +All lowest density information prepared Cnt(Dens)=2 +GS to ES state electron density information prepared Cnt(Dens)=2 + +------------------ +DENSITY GENERATION +------------------ + + ... generating densities (input.mrci.vec0) ... o.k. +MRCI-Population analysis: looping over 2 densities +Found state electron-density state=0 block=0 +Found state spin-density state=0 block=0 +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... input.state_0_block_0.el.tmp +Input spin density ... input.state_0_block_0.spin.tmp +BaseName (.gbw .S,...) ... input + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +------------------------------------------ +MULLIKEN ATOMIC CHARGES AND SPIN DENSITIES +------------------------------------------ + 0 O : -0.004821 0.997897 + 1 O : 0.004821 1.002103 +Sum of atomic charges : -0.0000000 +Sum of atomic spin densities: 2.0000000 + +--------------------------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +--------------------------------------------------- +CHARGE + 0 O s : 3.956860 s : 3.956860 + pz : 1.028405 p : 3.971209 + px : 1.471401 + py : 1.471404 + dz2 : 0.009877 d : 0.064047 + dxz : 0.022565 + dyz : 0.022561 + dx2y2 : 0.004525 + dxy : 0.004519 + f0 : 0.002561 f : 0.012705 + f+1 : 0.004197 + f-1 : 0.004197 + f+2 : 0.000490 + f-2 : 0.000491 + f+3 : 0.000385 + f-3 : 0.000385 + 1 O s : 3.950779 s : 3.950779 + pz : 1.025302 p : 3.967429 + px : 1.471062 + py : 1.471066 + dz2 : 0.009918 d : 0.064204 + dxz : 0.022733 + dyz : 0.022729 + dx2y2 : 0.004412 + dxy : 0.004412 + f0 : 0.002565 f : 0.012766 + f+1 : 0.004231 + f-1 : 0.004231 + f+2 : 0.000491 + f-2 : 0.000491 + f+3 : 0.000379 + f-3 : 0.000379 + +SPIN + 0 O s : 0.011152 s : 0.011152 + pz : -0.006700 p : 0.987931 + px : 0.497311 + py : 0.497320 + dz2 : 0.001400 d : -0.001521 + dxz : -0.002888 + dyz : -0.002895 + dx2y2 : 0.001435 + dxy : 0.001428 + f0 : -0.000178 f : 0.000336 + f+1 : 0.000111 + f-1 : 0.000109 + f+2 : 0.000038 + f-2 : 0.000039 + f+3 : 0.000108 + f-3 : 0.000108 + 1 O s : 0.009819 s : 0.009819 + pz : -0.005407 p : 0.993246 + px : 0.499322 + py : 0.499331 + dz2 : 0.001198 d : -0.001330 + dxz : -0.002663 + dyz : -0.002669 + dx2y2 : 0.001403 + dxy : 0.001401 + f0 : -0.000206 f : 0.000368 + f+1 : 0.000150 + f-1 : 0.000148 + f+2 : 0.000031 + f-2 : 0.000029 + f+3 : 0.000107 + f-3 : 0.000107 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +----------------------------------------- +LOEWDIN ATOMIC CHARGES AND SPIN DENSITIES +----------------------------------------- + 0 O : -0.000197 0.998944 + 1 O : 0.000197 1.001056 + +-------------------------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +-------------------------------------------------- +CHARGE + 0 O s : 3.443404 s : 3.443404 + pz : 1.305012 p : 3.934071 + px : 1.314529 + py : 1.314530 + dz2 : 0.188355 d : 0.445749 + dxz : 0.124289 + dyz : 0.124287 + dx2y2 : 0.004412 + dxy : 0.004406 + f0 : 0.055813 f : 0.176972 + f+1 : 0.059594 + f-1 : 0.059594 + f+2 : 0.000599 + f-2 : 0.000601 + f+3 : 0.000385 + f-3 : 0.000385 + 1 O s : 3.442969 s : 3.442969 + pz : 1.306626 p : 3.934218 + px : 1.313795 + py : 1.313796 + dz2 : 0.188268 d : 0.445602 + dxz : 0.124363 + dyz : 0.124361 + dx2y2 : 0.004305 + dxy : 0.004304 + f0 : 0.055820 f : 0.177015 + f+1 : 0.059617 + f-1 : 0.059618 + f+2 : 0.000602 + f-2 : 0.000601 + f+3 : 0.000378 + f-3 : 0.000378 + +SPIN + 0 O s : 0.009987 s : 0.009987 + pz : -0.010265 p : 0.790615 + px : 0.400439 + py : 0.400441 + dz2 : 0.004106 d : 0.139311 + dxz : 0.066218 + dyz : 0.066215 + dx2y2 : 0.001389 + dxy : 0.001384 + f0 : 0.001487 f : 0.059031 + f+1 : 0.028579 + f-1 : 0.028579 + f+2 : 0.000085 + f-2 : 0.000085 + f+3 : 0.000108 + f-3 : 0.000108 + 1 O s : 0.010098 s : 0.010098 + pz : -0.009833 p : 0.793084 + px : 0.401457 + py : 0.401460 + dz2 : 0.004034 d : 0.138984 + dxz : 0.066122 + dyz : 0.066119 + dx2y2 : 0.001355 + dxy : 0.001354 + f0 : 0.001465 f : 0.058890 + f+1 : 0.028529 + f-1 : 0.028529 + f+2 : 0.000078 + f-2 : 0.000075 + f+3 : 0.000108 + f-3 : 0.000108 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 O 8.0048 8.0000 -0.0048 2.3173 1.3999 0.9173 + 1 O 7.9952 8.0000 0.0048 2.3185 1.3999 0.9185 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-O ) : 1.3999 + + +--------------------- +CI-EXCITATION SPECTRA +--------------------- + +Center of mass = ( 0.0000, 0.0000, 0.0000) + +Nuclear contribution to the dipole moment= 0.000000, 0.000000, 0.000000 au + +Calculating the Dipole integrals ... done +Transforming integrals ... done +Calculating the Linear Momentum integrals ... done +Transforming integrals ... done +Calculating the Angular momentum integrals ... done +Transforming integrals ... done + +------------------------------------------------------------------------------------------ + ABSORPTION SPECTRUM +------------------------------------------------------------------------------------------ + States Energy Wavelength fosc T2 TX TY TZ + (cm-1) (nm) (D**2) (D) (D) (D) +------------------------------------------------------------------------------------------ + +------------------------------------------------------------------------------ + CD SPECTRUM +------------------------------------------------------------------------------ + States Energy Wavelength R*T RX RY RZ + (cm-1) (nm) (1e40*sgs) (au) (au) (au) +------------------------------------------------------------------------------ + +------------------------------------------------------------------------------ + STATE DIPOLE MOMENTS +------------------------------------------------------------------------------ + Root Block TX TY TZ |T| + (Debye) (Debye) (Debye) (Debye) +------------------------------------------------------------------------------ + 0 0 -0.00000 0.00000 -0.00515 0.00515 + +Maximum memory used throughout the entire MRCI-calculation: 114.3 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -150.132440347903 +------------------------- -------------------- + + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... input.gbw +Electron density ... input.scfp +The origin for moment calculation is the CENTER OF MASS = ( 0.000000, 0.000000 0.000000) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: -0.00000 0.00000 -0.00000 +Nuclear contribution : 0.00000 0.00000 0.00000 + ----------------------------------------- +Total Dipole Moment : -0.00000 0.00000 -0.00000 + ----------------------------------------- +Magnitude (a.u.) : 0.00000 +Magnitude (Debye) : 0.00000 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.000000 1.426794 1.426794 +Rotational constants in MHz : 0.000000 42774.214970 42774.214970 + + Dipole components along the rotational axes: +x,y,z [a.u.] : -0.000000 0.000000 -0.000000 +x,y,z [Debye]: -0.000000 0.000000 -0.000000 + + + +Timings for individual modules: + +Sum of individual times ... 23.135 sec (= 0.386 min) +GTO integral calculation ... 5.378 sec (= 0.090 min) 23.2 % +SCF iterations ... 0.931 sec (= 0.016 min) 4.0 % +CASSCF iterations ... 5.369 sec (= 0.089 min) 23.2 % +Multireference CI module ... 11.456 sec (= 0.191 min) 49.5 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 25 seconds 879 msec