************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Sat Jan 25 18:01:02 2020 Host name : nazare054.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .MAX IT 100 .FREEZE 2 0 *CCEXCI .NCCEXCI 1 1 1 1 1 1 1 1 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 3.200 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 8 : 0.00000000 0.00000000 1.37167768 Isotope 1 6 : 0.00000000 0.00000000 -1.82832232 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- C 12.000000 O 15.994915 Total mass: 27.994915 amu Natural abundance: 98.663 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] O 1 8.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 14.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.8283223221 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.3716776779 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 C z 3 2 O z 6 Symmetry B1 ( 2) 3 C x 1 4 O x 4 Symmetry B2 ( 3) 5 C y 2 6 O y 5 Interatomic separations (in Angstrom): -------------------------------------- C O ------ ------ C : 0.000000 O : 1.693367 0.000000 Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.693367 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 19.660124 0.000000 1.000000 0.000000 IC 19.660124 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 25705.79 MHz ( 0.857453 cm-1) @ Nuclear repulsion energy : 15.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 60 32 32 16 Symmetry A1 ( 1) 1 C s 1 2 C s 2 3 C s 3 4 C s 4 5 C s 5 6 C pz 8 7 C pz 11 8 C pz 14 9 C pz 17 10 C dxx 18 11 C dyy 21 12 C dzz 23 13 C dxx 24 14 C dyy 27 15 C dzz 29 16 C dxx 30 17 C dyy 33 18 C dzz 35 19 C fxxz 38 20 C fyyz 43 21 C fzzz 45 22 C fxxz 48 23 C fyyz 53 24 C fzzz 55 25 C g500 56 26 C g500 59 27 C g500 61 28 C g500 66 29 C g500 68 30 C g500 70 31 O s 71 32 O s 72 33 O s 73 34 O s 74 35 O s 75 36 O pz 78 37 O pz 81 38 O pz 84 39 O pz 87 40 O dxx 88 41 O dyy 91 42 O dzz 93 43 O dxx 94 44 O dyy 97 45 O dzz 99 46 O dxx 100 47 O dyy 103 48 O dzz 105 49 O fxxz 108 50 O fyyz 113 51 O fzzz 115 52 O fxxz 118 53 O fyyz 123 54 O fzzz 125 55 O g500 126 56 O g500 129 57 O g500 131 58 O g500 136 59 O g500 138 60 O g500 140 Symmetry B1 ( 2) 61 C px 6 62 C px 9 63 C px 12 64 C px 15 65 C dxz 20 66 C dxz 26 67 C dxz 32 68 C fxxx 36 69 C fxyy 39 70 C fxzz 41 71 C fxxx 46 72 C fxyy 49 73 C fxzz 51 74 C g500 58 75 C g500 63 76 C g500 65 77 O px 76 78 O px 79 79 O px 82 80 O px 85 81 O dxz 90 82 O dxz 96 83 O dxz 102 84 O fxxx 106 85 O fxyy 109 86 O fxzz 111 87 O fxxx 116 88 O fxyy 119 89 O fxzz 121 90 O g500 128 91 O g500 133 92 O g500 135 Symmetry B2 ( 3) 93 C py 7 94 C py 10 95 C py 13 96 C py 16 97 C dyz 22 98 C dyz 28 99 C dyz 34 100 C fxxy 37 101 C fyyy 42 102 C fyzz 44 103 C fxxy 47 104 C fyyy 52 105 C fyzz 54 106 C g500 60 107 C g500 67 108 C g500 69 109 O py 77 110 O py 80 111 O py 83 112 O py 86 113 O dyz 92 114 O dyz 98 115 O dyz 104 116 O fxxy 107 117 O fyyy 112 118 O fyzz 114 119 O fxxy 117 120 O fyyy 122 121 O fyzz 124 122 O g500 130 123 O g500 137 124 O g500 139 Symmetry A2 ( 4) 125 C dxy 19 126 C dxy 25 127 C dxy 31 128 C fxyz 40 129 C fxyz 50 130 C g500 57 131 C g500 62 132 C g500 64 133 O dxy 89 134 O dxy 95 135 O dxy 101 136 O fxyz 110 137 O fxyz 120 138 O g500 127 139 O g500 132 140 O g500 134 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.00348749 0.00886432 0.02956818 Time used in DERHAM is 0.12 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673136 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.30 seconds Total CPU time used in HERMIT: 4.61 seconds Total wall time used in HERMIT: 1.17 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 1 1 1 1 NCCEXCI for triplet: 1 1 1 1 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -20.681556 -11.339278 -1.364752 -0.801429 -0.534389 -0.283495 Huckel EWMO eigenvalues for symmetry : 2 -0.645071 -0.378029 Huckel EWMO eigenvalues for symmetry : 3 -0.645071 -0.378029 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Sat Jan 25 18:01:03 2020 Host name : nazare054.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.18 seconds WALL time used in FORMSUP is 0.60 seconds @ 1 -112.198149132 2.29D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 1.993008 @ MULPOP C 1.08; O -1.08; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.039521493 2.96D+00 1.59D-01 5 1 1 0 Virial theorem: -V/T = 2.025856 @ MULPOP C -0.52; O 0.52; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -112.460025418 4.03D-01 -4.21D-01 5 1 1 0 Virial theorem: -V/T = 2.011390 @ MULPOP C 0.28; O -0.28; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -112.473564614 1.08D-01 -1.35D-02 5 1 1 0 Virial theorem: -V/T = 2.008587 @ MULPOP C 0.45; O -0.45; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -112.476313500 8.02D-02 -2.75D-03 5 1 1 0 Virial theorem: -V/T = 2.008549 @ MULPOP C 0.46; O -0.46; 5 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 6 -112.479804659 3.78D-02 -3.49D-03 5 1 1 0 Virial theorem: -V/T = 2.008456 @ MULPOP C 0.45; O -0.45; 6 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 7 -112.480940996 9.31D-03 -1.14D-03 5 1 1 0 Virial theorem: -V/T = 2.007990 @ MULPOP C 0.45; O -0.45; ----------------------------------------------------------------------------- @ 8 -112.480989222 2.53D-03 -4.82D-05 5 1 1 0 Virial theorem: -V/T = 2.007933 @ MULPOP C 0.45; O -0.45; ----------------------------------------------------------------------------- @ 9 -112.480990040 4.97D-04 -8.18D-07 5 1 1 0 Virial theorem: -V/T = 2.007909 @ MULPOP C 0.45; O -0.45; ----------------------------------------------------------------------------- @ 10 -112.480990071 1.54D-04 -3.05D-08 5 1 1 0 Virial theorem: -V/T = 2.007904 @ MULPOP C 0.45; O -0.45; ----------------------------------------------------------------------------- @ 11 -112.480990073 4.84D-05 -2.42D-09 5 1 1 0 Virial theorem: -V/T = 2.007904 @ MULPOP C 0.45; O -0.45; ----------------------------------------------------------------------------- @ 12 -112.480990073 1.36D-05 -2.05D-10 5 1 1 0 Virial theorem: -V/T = 2.007904 @ MULPOP C 0.45; O -0.45; ----------------------------------------------------------------------------- @ 13 -112.480990073 9.92D-07 -1.98D-11 5 1 1 0 @ *** DIIS converged in 13 iterations ! @ Converged SCF energy, gradient: -112.480990073276 9.92D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -20.63178003 -11.53290223 -1.24505131 -0.80994362 -0.50669011 0.14974361 0.18209137 0.30136892 0.47660514 0.54105783 0.70850790 0.77834798 0.84653415 1.16210339 1.27658662 1.57084562 1.67496458 1.86382127 1.92698106 1.95256698 2.04260451 2.24731002 2.42021904 3.28043308 3.51185005 2 B1 -0.48216095 -0.01628090 0.27312769 0.56386988 0.67017531 0.95024245 1.46226514 1.74109533 1.96561540 2.22933931 2.24516758 2.39455902 3.34915441 3.67927771 3.90372167 4.15976843 4.52371064 4.94975398 5.73493675 5.97491089 6.12853011 3 B2 -0.48216095 -0.01628090 0.27312769 0.56386988 0.67017531 0.95024245 1.46226514 1.74109533 1.96561540 2.22933931 2.24516758 2.39455902 3.34915441 3.67927771 3.90372167 4.15976843 4.52371064 4.94975398 5.73493675 5.97491089 6.12853011 4 A2 0.54105908 1.27658750 1.67496583 1.92697921 3.51185186 3.74700262 4.19010839 4.96681834 5.17783335 6.17815143 7.31369779 9.37557755 9.42074422 11.57492727 12.16717319 21.37497378 E(LUMO) : -0.01628090 au (symmetry 2) - E(HOMO) : -0.48216095 au (symmetry 2) ------------------------------------------ gap : 0.46588005 au NOTE: MOLECULAR ORBITALS ARE NOT CANONICAL HARTREE-FOCK ORBITALS Largest off-diagonal Fock matrix element is 9.20D-01 --- Writing SIRIFC interface file CPU and wall time for SCF : 2.743 0.992 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.480990073276 @ Nuclear repulsion: 15.000000000000 @ Electronic energy: -127.480990073276 @ Final gradient norm: 0.000000991667 Date and time (Linux) : Sat Jan 25 18:01:04 2020 Host name : nazare054.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 25Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :s 0.0001 1.0019 -0.0036 0.0034 0.0025 0.0031 -0.0110 2 C :s 0.0003 0.0048 0.2368 -0.9493 0.2037 -0.3654 0.2048 3 C :s 0.0007 0.0061 -0.0053 -0.0160 -0.0173 -0.3568 1.3085 4 C :s -0.0019 -0.0149 -0.0029 -0.0275 0.0251 -0.1192 0.1365 5 C :s -0.0001 -0.0053 -0.0243 0.1103 0.1312 0.8374 -6.1217 6 C :pz 0.0001 0.0152 0.1275 0.0760 -0.7362 -0.4367 -0.3005 7 C :pz 0.0003 -0.0085 0.0060 -0.0069 0.0041 -0.2156 0.1397 8 C :pz -0.0018 -0.0087 -0.0354 0.0049 0.0182 0.9638 -0.7273 9 C :pz -0.0000 -0.0036 -0.0192 0.0034 0.0796 -1.2971 -0.3367 10 C :dxx -0.0001 -0.0008 0.0005 -0.0027 0.0016 0.0082 -0.0222 11 C :dyy -0.0001 -0.0008 0.0005 -0.0027 0.0016 0.0082 -0.0222 12 C :dzz 0.0002 -0.0015 0.0018 -0.0043 -0.0006 -0.0022 -0.0215 13 C :dxx 0.0006 0.0039 -0.0082 0.0085 0.0006 -0.1107 0.2701 14 C :dyy 0.0006 0.0039 -0.0082 0.0085 0.0006 -0.1107 0.2701 15 C :dzz -0.0008 0.0073 0.0059 0.0104 -0.0224 0.0054 0.3017 16 C :dxx 0.0000 0.0014 -0.0050 -0.0045 -0.0094 -0.2286 0.9132 17 C :dyy 0.0000 0.0014 -0.0050 -0.0045 -0.0094 -0.2286 0.9132 18 C :dzz -0.0003 0.0016 0.0030 -0.0066 -0.0157 -0.3468 0.8408 22 C :fxxz 0.0002 0.0004 0.0020 -0.0003 -0.0007 -0.1078 0.0677 23 C :fyyz 0.0002 0.0004 0.0020 -0.0003 -0.0007 -0.1078 0.0677 24 C :fzzz -0.0000 0.0007 0.0045 -0.0009 0.0007 -0.1184 0.0589 26 C :g500 -0.0001 -0.0005 0.0009 -0.0017 -0.0000 0.0077 -0.0110 27 C :g500 0.0000 -0.0008 0.0003 -0.0019 0.0007 0.0012 -0.0112 29 C :g500 0.0000 -0.0008 0.0003 -0.0019 0.0007 0.0012 -0.0112 31 O :s 1.0016 0.0000 -0.0070 -0.0000 0.0024 0.0110 0.0099 32 O :s 0.0054 0.0003 0.8986 0.3086 0.1595 0.2583 0.2009 33 O :s 0.0004 -0.0000 0.0053 0.0059 -0.0018 -0.1073 -0.1108 34 O :s -0.0033 -0.0004 -0.0095 -0.0006 -0.0017 -0.2409 -0.2373 35 O :s -0.0020 -0.0004 -0.0113 0.0429 0.0970 1.6931 1.5968 36 O :pz -0.0089 -0.0000 -0.0387 0.2441 0.5847 -0.5033 -0.1366 37 O :pz 0.0060 -0.0012 0.0030 -0.0046 0.0010 -0.0927 -0.1330 38 O :pz 0.0013 0.0040 -0.0179 0.0005 -0.0303 0.3918 0.5407 39 O :pz 0.0019 0.0002 0.0048 -0.0101 0.0303 -0.7122 -0.5342 45 O :dzz 0.0003 0.0001 -0.0001 -0.0023 -0.0041 -0.0119 -0.0082 46 O :dxx 0.0002 -0.0000 0.0022 0.0026 -0.0019 -0.1364 -0.1390 47 O :dyy 0.0002 -0.0000 0.0022 0.0026 -0.0019 -0.1364 -0.1390 48 O :dzz 0.0008 -0.0006 0.0063 -0.0082 -0.0216 -0.0869 -0.0868 52 O :fxxz 0.0002 -0.0005 0.0020 -0.0010 0.0022 -0.0435 -0.0567 53 O :fyyz 0.0002 -0.0005 0.0020 -0.0010 0.0022 -0.0435 -0.0567 54 O :fzzz 0.0001 -0.0003 0.0005 0.0013 0.0066 -0.0498 -0.0674 Orbital 8 9 10 11 12 13 14 1 C :s -0.0016 -0.0110 -0.0000 0.0227 -0.0586 0.0237 0.0274 2 C :s -0.2274 -0.0396 -0.0000 0.2132 -0.8283 0.2589 0.2291 3 C :s -0.1805 -0.2281 0.0000 -0.4221 3.2378 -1.0687 -1.2054 4 C :s -0.3605 1.1936 -0.0000 0.0106 -2.7983 1.5586 1.2147 5 C :s 2.1305 -0.2719 -0.0000 -1.6178 -8.3627 -0.5839 -0.1152 6 C :pz -0.6888 -0.0177 -0.0000 0.0530 0.0673 -0.8449 0.7295 7 C :pz 0.7285 -0.6023 0.0000 0.7998 0.1801 -1.1209 4.0758 8 C :pz -3.2766 2.7812 0.0000 -3.8778 -0.9782 4.7534 -16.9546 9 C :pz 2.4071 -0.0581 0.0000 -1.2585 -1.0637 -2.1703 -0.1450 10 C :dxx -0.0131 -0.0104 -0.1999 -0.0290 -0.0126 0.1073 0.1090 11 C :dyy -0.0131 -0.0104 0.1999 -0.0290 -0.0126 0.1073 0.1090 12 C :dzz 0.0226 0.0514 0.0000 0.0530 -0.1173 -0.1639 -0.2258 13 C :dxx 0.0428 0.0350 1.0317 0.0792 0.4787 -0.6930 -0.7631 14 C :dyy 0.0428 0.0350 -1.0317 0.0792 0.4787 -0.6930 -0.7631 15 C :dzz -0.1562 -0.2867 -0.0000 -0.3022 1.0261 0.7084 1.0362 16 C :dxx -0.2650 -0.0724 -0.6507 -0.3124 2.1077 -0.0545 -0.2234 17 C :dyy -0.2650 -0.0724 0.6507 -0.3124 2.1077 -0.0545 -0.2234 18 C :dzz 0.0591 0.7216 0.0000 -0.5514 1.3639 -1.6196 -2.1379 19 C :fxxz 0.0190 -0.0084 -0.0003 0.0167 0.0053 -0.0324 0.0785 20 C :fyyz 0.0190 -0.0084 0.0003 0.0167 0.0053 -0.0324 0.0785 21 C :fzzz 0.0167 -0.0162 0.0000 0.0210 0.0079 -0.0236 0.0752 22 C :fxxz 0.3342 -0.2777 -0.0003 0.3576 0.0942 -0.5293 1.7288 23 C :fyyz 0.3342 -0.2777 0.0003 0.3576 0.0942 -0.5293 1.7288 24 C :fzzz 0.3651 -0.1823 -0.0000 0.3074 0.0676 -0.5741 1.7771 25 C :g500 -0.0064 -0.0066 -0.0962 -0.0146 0.0050 0.0467 0.0499 26 C :g500 -0.0129 -0.0133 -0.0000 -0.0291 0.0099 0.0934 0.0997 27 C :g500 0.0032 0.0121 -0.0957 0.0133 -0.0371 -0.0312 -0.0590 28 C :g500 -0.0064 -0.0066 0.0962 -0.0146 0.0050 0.0467 0.0499 29 C :g500 0.0032 0.0121 0.0957 0.0133 -0.0371 -0.0312 -0.0590 30 C :g500 0.0127 0.0285 0.0000 0.0189 -0.0464 -0.0812 -0.1067 31 O :s -0.0246 0.0656 -0.0000 0.1055 0.0440 0.0434 0.0157 32 O :s -0.0341 0.0355 0.0000 0.1397 0.0443 0.1307 0.0820 33 O :s 0.2809 -0.6773 0.0000 -1.1943 -0.5591 -0.5275 -0.1667 34 O :s 0.4516 0.0259 0.0000 -1.6708 -0.8565 -0.9602 -0.9522 35 O :s -3.0074 1.4099 -0.0000 9.9970 5.0855 6.2650 6.2770 36 O :pz -0.4257 -0.3582 0.0000 0.3378 -0.0759 -0.3269 -0.3151 37 O :pz 0.0517 0.4455 -0.0000 -0.7632 -0.0069 0.3914 0.5648 38 O :pz -0.2254 -1.9710 0.0000 2.9969 0.0727 -1.4419 -2.0872 39 O :pz 0.4456 2.0052 0.0000 -3.3168 -0.6821 -0.8861 -1.9903 40 O :dxx 0.0106 -0.0243 -0.0034 -0.0411 -0.0170 -0.0165 -0.0045 41 O :dyy 0.0106 -0.0243 0.0034 -0.0411 -0.0170 -0.0165 -0.0045 42 O :dzz 0.0069 -0.0241 0.0000 -0.0431 -0.0205 -0.0183 -0.0117 43 O :dxx 0.0196 -0.0551 0.0085 -0.0754 -0.0392 -0.0335 -0.0110 44 O :dyy 0.0196 -0.0551 -0.0085 -0.0754 -0.0392 -0.0335 -0.0110 45 O :dzz 0.0223 -0.0360 0.0000 -0.0983 -0.0422 -0.0469 -0.0048 46 O :dxx 0.3036 -0.4193 -0.0210 -1.2074 -0.5666 -0.5756 -0.3386 47 O :dyy 0.3036 -0.4193 0.0210 -1.2074 -0.5666 -0.5756 -0.3386 48 O :dzz 0.2083 -0.6795 0.0000 -1.0311 -0.4963 -0.4680 -0.2912 49 O :fxxz 0.0019 0.0166 0.0007 -0.0148 -0.0028 0.0031 0.0052 50 O :fyyz 0.0019 0.0166 -0.0007 -0.0148 -0.0028 0.0031 0.0052 51 O :fzzz 0.0005 0.0112 -0.0000 -0.0111 0.0006 0.0051 0.0046 52 O :fxxz 0.0176 0.2219 -0.0015 -0.3156 -0.0043 0.1511 0.1926 53 O :fyyz 0.0176 0.2219 0.0015 -0.3156 -0.0043 0.1511 0.1926 54 O :fzzz 0.0322 0.2477 -0.0000 -0.3340 -0.0205 0.1419 0.2188 55 O :g500 0.0035 -0.0088 -0.0009 -0.0131 -0.0059 -0.0057 -0.0003 56 O :g500 0.0069 -0.0176 0.0000 -0.0261 -0.0119 -0.0114 -0.0006 57 O :g500 0.0062 -0.0127 -0.0012 -0.0300 -0.0135 -0.0125 -0.0095 58 O :g500 0.0035 -0.0088 0.0009 -0.0131 -0.0059 -0.0057 -0.0003 59 O :g500 0.0062 -0.0127 0.0012 -0.0300 -0.0135 -0.0125 -0.0095 60 O :g500 0.0024 -0.0061 0.0000 -0.0157 -0.0068 -0.0066 -0.0069 Orbital 15 10 C :dxx -0.0124 11 C :dyy 0.0124 13 C :dxx 0.0528 14 C :dyy -0.0528 16 C :dxx -0.1237 17 C :dyy 0.1237 19 C :fxxz -0.0125 20 C :fyyz 0.0125 22 C :fxxz 0.1049 23 C :fyyz -0.1049 40 O :dxx 0.0407 41 O :dyy -0.0407 43 O :dxx -0.1289 44 O :dyy 0.1289 46 O :dxx 0.5081 47 O :dyy -0.5081 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.2780 -0.8073 0.5333 0.1129 0.0479 -1.2290 -0.0521 2 C :px -0.0034 -0.0672 -1.0279 0.1230 -0.0863 -2.8849 0.5136 3 C :px 0.0363 0.3477 4.7399 -0.5998 0.3945 12.2292 -2.0723 4 C :px -0.0169 -0.3373 -2.0131 -0.3294 -0.6864 -1.3151 -0.0141 5 C :dxz -0.0030 0.0055 0.0182 0.1557 -0.3748 0.0118 -0.4305 6 C :dxz -0.0126 -0.0214 -0.0839 -0.7873 1.9218 -0.0764 2.5764 7 C :dxz -0.0302 0.0263 0.0413 0.4453 -1.4897 0.0038 -1.0890 8 C :fxxx -0.0005 -0.0029 -0.0263 0.0035 -0.0023 -0.0655 0.0132 9 C :fxyy -0.0005 -0.0029 -0.0263 0.0035 -0.0023 -0.0655 0.0132 10 C :fxzz -0.0008 -0.0015 -0.0270 0.0076 0.0013 -0.0613 -0.0004 11 C :fxxx -0.0034 -0.0391 -0.4860 0.0698 -0.0351 -1.3152 0.1854 12 C :fxyy -0.0034 -0.0391 -0.4860 0.0698 -0.0351 -1.3152 0.1854 13 C :fxzz -0.0097 -0.0333 -0.4872 0.0543 -0.0525 -1.3290 0.3633 14 C :g500 0.0001 0.0025 0.0083 0.0745 -0.1770 0.0072 -0.2132 15 C :g500 0.0001 0.0025 0.0083 0.0745 -0.1770 0.0072 -0.2132 16 C :g500 -0.0006 0.0024 0.0085 0.0744 -0.1781 0.0067 -0.2252 17 O :px -0.8652 0.3766 0.0182 -0.6602 -0.1464 -0.1360 -0.1879 18 O :px -0.0033 0.0530 0.0396 1.1946 0.5909 0.1306 -0.2277 19 O :px 0.0454 -0.2102 -0.1420 -4.5705 -2.2437 -0.4999 0.8239 20 O :px -0.0615 0.1634 0.1532 1.7681 1.5287 0.2454 0.5934 21 O :dxz 0.0021 0.0006 -0.0025 0.0004 0.0065 -0.0038 -0.0573 22 O :dxz 0.0033 0.0037 0.0059 0.0005 0.0062 0.0060 0.1395 23 O :dxz 0.0177 0.0081 -0.0060 0.0089 -0.0237 -0.0029 -1.0182 24 O :fxxx -0.0005 0.0010 0.0002 0.0196 0.0098 0.0013 -0.0043 25 O :fxyy -0.0005 0.0010 0.0002 0.0196 0.0098 0.0013 -0.0043 26 O :fxzz -0.0010 0.0010 0.0005 0.0187 0.0069 0.0013 -0.0020 27 O :fxxx -0.0046 0.0236 0.0137 0.5044 0.2446 0.0490 -0.0981 28 O :fxyy -0.0046 0.0236 0.0137 0.5044 0.2446 0.0490 -0.0981 29 O :fxzz -0.0085 0.0229 0.0170 0.5080 0.2508 0.0522 -0.1091 Orbital 8 9 10 11 1 C :px 0.0101 0.0748 1.0318 0.0000 2 C :px -0.1778 0.0348 -2.5408 -0.0000 3 C :px 0.8418 0.0551 11.7492 -0.0000 4 C :px -0.0403 0.4339 -1.3382 -0.0000 5 C :dxz -0.9306 0.5349 -0.0249 -0.0000 6 C :dxz 5.6578 -3.3151 0.1895 0.0000 7 C :dxz -0.9354 0.9064 -0.0539 0.0000 8 C :fxxx -0.0065 0.0015 -0.0963 0.0173 9 C :fxyy -0.0065 0.0015 -0.0963 -0.0519 10 C :fxzz -0.0027 -0.0334 -0.1012 0.0000 11 C :fxxx -0.0869 -0.0944 -1.6991 0.1811 12 C :fxyy -0.0869 -0.0944 -1.6991 -0.5433 13 C :fxzz -0.1398 0.1943 -1.6668 0.0000 14 C :g500 -0.4797 0.2721 -0.0139 0.0226 15 C :g500 -0.4797 0.2721 -0.0139 -0.0678 16 C :g500 -0.4813 0.2726 -0.0160 -0.0000 17 O :px -0.3041 -0.5508 0.0625 0.0000 18 O :px -1.6489 -3.4025 0.4262 -0.0000 19 O :px 6.1147 12.5256 -1.5391 -0.0000 20 O :px -0.5277 -1.7256 0.2335 -0.0000 21 O :dxz 0.0351 -0.0043 -0.0063 0.0000 22 O :dxz -0.1124 0.0477 0.0375 -0.0000 23 O :dxz 0.4828 0.2510 -0.0474 0.0000 24 O :fxxx -0.0251 -0.0542 0.0044 -0.0054 25 O :fxyy -0.0251 -0.0542 0.0044 0.0162 26 O :fxzz -0.0297 -0.0478 0.0051 0.0000 27 O :fxxx -0.7068 -1.4255 0.1672 -0.0727 28 O :fxyy -0.7068 -1.4255 0.1672 0.2181 29 O :fxzz -0.6735 -1.4724 0.1519 0.0000 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.2780 -0.8073 -0.5333 0.1129 0.0479 -1.2290 -0.0521 2 C :py -0.0034 -0.0672 1.0279 0.1230 -0.0863 -2.8849 0.5136 3 C :py 0.0363 0.3477 -4.7399 -0.5998 0.3945 12.2292 -2.0723 4 C :py -0.0169 -0.3373 2.0131 -0.3294 -0.6864 -1.3151 -0.0141 5 C :dyz -0.0030 0.0055 -0.0182 0.1557 -0.3748 0.0118 -0.4305 6 C :dyz -0.0126 -0.0214 0.0839 -0.7873 1.9218 -0.0764 2.5764 7 C :dyz -0.0302 0.0263 -0.0413 0.4453 -1.4897 0.0038 -1.0890 8 C :fxxy -0.0005 -0.0029 0.0263 0.0035 -0.0023 -0.0655 0.0132 9 C :fyyy -0.0005 -0.0029 0.0263 0.0035 -0.0023 -0.0655 0.0132 10 C :fyzz -0.0008 -0.0015 0.0270 0.0076 0.0013 -0.0613 -0.0004 11 C :fxxy -0.0034 -0.0391 0.4860 0.0698 -0.0351 -1.3152 0.1854 12 C :fyyy -0.0034 -0.0391 0.4860 0.0698 -0.0351 -1.3152 0.1854 13 C :fyzz -0.0097 -0.0333 0.4872 0.0543 -0.0525 -1.3290 0.3633 14 C :g500 0.0001 0.0025 -0.0083 0.0745 -0.1770 0.0072 -0.2132 15 C :g500 0.0001 0.0025 -0.0083 0.0745 -0.1770 0.0072 -0.2132 16 C :g500 -0.0006 0.0024 -0.0085 0.0744 -0.1781 0.0067 -0.2252 17 O :py -0.8652 0.3766 -0.0182 -0.6602 -0.1464 -0.1360 -0.1879 18 O :py -0.0033 0.0530 -0.0396 1.1946 0.5909 0.1306 -0.2277 19 O :py 0.0454 -0.2102 0.1420 -4.5705 -2.2437 -0.4999 0.8239 20 O :py -0.0615 0.1634 -0.1532 1.7681 1.5287 0.2454 0.5934 21 O :dyz 0.0021 0.0006 0.0025 0.0004 0.0065 -0.0038 -0.0573 22 O :dyz 0.0033 0.0037 -0.0059 0.0005 0.0062 0.0060 0.1395 23 O :dyz 0.0177 0.0081 0.0060 0.0089 -0.0237 -0.0029 -1.0182 24 O :fxxy -0.0005 0.0010 -0.0002 0.0196 0.0098 0.0013 -0.0043 25 O :fyyy -0.0005 0.0010 -0.0002 0.0196 0.0098 0.0013 -0.0043 26 O :fyzz -0.0010 0.0010 -0.0005 0.0187 0.0069 0.0013 -0.0020 27 O :fxxy -0.0046 0.0236 -0.0137 0.5044 0.2446 0.0490 -0.0981 28 O :fyyy -0.0046 0.0236 -0.0137 0.5044 0.2446 0.0490 -0.0981 29 O :fyzz -0.0085 0.0229 -0.0170 0.5080 0.2508 0.0522 -0.1091 Orbital 8 9 10 11 1 C :py 0.0101 0.0748 1.0318 0.0000 2 C :py -0.1778 0.0348 -2.5408 -0.0000 3 C :py 0.8418 0.0551 11.7492 -0.0000 4 C :py -0.0403 0.4339 -1.3382 0.0000 5 C :dyz -0.9306 0.5349 -0.0249 0.0000 6 C :dyz 5.6578 -3.3151 0.1895 0.0000 7 C :dyz -0.9354 0.9064 -0.0539 -0.0000 8 C :fxxy -0.0065 0.0015 -0.0963 -0.0519 9 C :fyyy -0.0065 0.0015 -0.0963 0.0173 10 C :fyzz -0.0027 -0.0334 -0.1012 0.0000 11 C :fxxy -0.0869 -0.0944 -1.6991 -0.5433 12 C :fyyy -0.0869 -0.0944 -1.6991 0.1811 13 C :fyzz -0.1398 0.1943 -1.6668 0.0000 14 C :g500 -0.4797 0.2721 -0.0139 -0.0678 15 C :g500 -0.4797 0.2721 -0.0139 0.0226 16 C :g500 -0.4813 0.2726 -0.0160 -0.0000 17 O :py -0.3041 -0.5508 0.0625 0.0000 18 O :py -1.6489 -3.4025 0.4262 -0.0000 19 O :py 6.1147 12.5256 -1.5391 0.0000 20 O :py -0.5277 -1.7256 0.2335 -0.0000 21 O :dyz 0.0351 -0.0043 -0.0063 -0.0000 22 O :dyz -0.1124 0.0477 0.0375 0.0000 23 O :dyz 0.4828 0.2510 -0.0474 0.0000 24 O :fxxy -0.0251 -0.0542 0.0044 0.0162 25 O :fyyy -0.0251 -0.0542 0.0044 -0.0054 26 O :fyzz -0.0297 -0.0478 0.0051 0.0000 27 O :fxxy -0.7068 -1.4255 0.1672 0.2181 28 O :fyyy -0.7068 -1.4255 0.1672 -0.0727 29 O :fyzz -0.6735 -1.4724 0.1519 -0.0000 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :dxy -0.3992 -0.0267 -1.1487 0.1399 -0.7764 2.5632 0.2581 2 C :dxy 2.0594 0.1168 6.9435 -0.8360 3.4783 -11.6434 -1.1815 3 C :dxy -1.3006 -0.2503 -1.2357 0.2309 -0.3832 1.0201 0.2189 4 C :fxyz -0.0007 -0.0250 -0.0085 -0.1030 0.0005 0.0023 0.0144 5 C :fxyz -0.0004 0.2096 0.0953 1.0314 -0.2541 -0.0927 0.1061 6 C :g500 -0.1920 -0.0108 -0.5917 0.0717 -0.3888 1.2186 0.1267 7 C :g500 -0.1920 -0.0108 -0.5917 0.0717 -0.3888 1.2186 0.1267 8 C :g500 -0.1910 -0.0076 -0.5945 0.0685 -0.2631 1.2717 0.0752 9 O :dxy -0.0070 0.0814 -0.0026 -0.0176 -0.0153 0.0059 0.0117 10 O :dxy 0.0182 -0.2577 0.0171 0.0300 0.1764 -0.0643 0.9953 11 O :dxy -0.0430 1.0162 0.0368 -0.4321 -0.0153 0.0282 -0.7683 12 O :fxyz 0.0014 0.0000 0.0034 0.0079 0.0848 0.0308 -0.0089 13 O :fxyz -0.0030 -0.0072 -0.0288 -0.0784 -0.9556 -0.3549 0.0901 14 O :g500 -0.0019 0.0160 -0.0016 -0.0000 -0.0043 0.0014 0.0338 15 O :g500 -0.0019 0.0160 -0.0016 -0.0000 -0.0043 0.0014 0.0338 16 O :g500 -0.0024 0.0164 -0.0012 0.0002 -0.0013 0.0018 0.0364 Orbital 8 9 10 1 C :dxy -0.0000 -0.0313 -0.0135 2 C :dxy 0.0000 0.1400 0.1395 3 C :dxy -0.0000 0.0461 -0.0495 4 C :fxyz -0.0000 0.1062 1.1861 5 C :fxyz 0.0000 0.0540 -0.5992 6 C :g500 -0.2887 -0.1224 -0.0036 7 C :g500 0.2887 -0.1224 -0.0036 8 C :g500 -0.0000 0.6291 -0.0835 9 O :dxy -0.0000 -0.0059 -0.0275 10 O :dxy 0.0000 0.1112 0.0617 11 O :dxy 0.0000 -0.1773 0.1352 13 O :fxyz 0.0000 0.3167 -0.1255 14 O :g500 -0.0012 -0.0053 -0.0119 15 O :g500 0.0012 -0.0053 -0.0119 16 O :g500 0.0000 0.0365 -0.0276 Total CPU time used in SIRIUS : 2.84 seconds Total wall time used in SIRIUS : 1.01 seconds Date and time (Linux) : Sat Jan 25 18:01:04 2020 Host name : nazare054.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6318 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.5329 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster MP2 energy : -112.9368830580439607 Iter. 1: Coupled cluster CC2 energy : -112.9295471753167135 Iter. 2: Coupled cluster CC2 energy : -112.9731533654581597 Iter. 3: Coupled cluster CC2 energy : -113.0388375778713765 Iter. 4: Coupled cluster CC2 energy : -113.0729496484253360 Iter. 5: Coupled cluster CC2 energy : -113.0386294433860144 Iter. 6: Coupled cluster CC2 energy : -113.0589698709199382 Iter. 7: Coupled cluster CC2 energy : -113.0620243061332104 Iter. 8: Coupled cluster CC2 energy : -113.0642872579750104 Iter. 9: Coupled cluster CC2 energy : -113.0639166328107450 Iter. 10: Coupled cluster CC2 energy : -113.0638501615268012 Iter. 11: Coupled cluster CC2 energy : -113.0637188928737089 Iter. 12: Coupled cluster CC2 energy : -113.0635734376625692 Iter. 13: Coupled cluster CC2 energy : -113.0635765695606239 Iter. 14: Coupled cluster CC2 energy : -113.0635674443110616 Iter. 15: Coupled cluster CC2 energy : -113.0635655615325987 Iter. 16: Coupled cluster CC2 energy : -113.0635652549069334 Iter. 17: Coupled cluster CC2 energy : -113.0635651416818490 Iter. 18: Coupled cluster CC2 energy : -113.0635652425129081 Iter. 19: Coupled cluster CC2 energy : -113.0635652085014584 Iter. 20: Coupled cluster CC2 energy : -113.0635652236278190 Iter. 21: Coupled cluster CC2 energy : -113.0635652325905909 CC2 energy converged to within 0.10D-07 is -113.063565232591 Final 2-norm of the CC vector function: 4.73834791D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4809900733 Total MP2 energy: -112.9368830580 Total CC2 energy: -113.0635652326 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59270 Converging for 1 roots. Start vector guessed from diagonal ... selected element no.166 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1913007691 5.2055587271 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.872264463510206 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.4633 % Double Excitation Contribution : 20.5367 % ||T1||/||T2|| : 1.9671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.597449 | | 3 3 | 1 1 | 197 | | 0.597677 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.165736 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.278677 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.165803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9202 Printed all single excitations greater than 0.178284 Printed all double excitations greater than 0.090635 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 1 roots. Start vector guessed from diagonal ... selected element no.166 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1390704735 3.7843000876 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.924494759056387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8510 % Double Excitation Contribution (+/-): 2.2953 % / 0.8537 % ||T1||/||T2|| : 5.5458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.677103 | | 3 3 | 1 1 | 197 | | 0.677202 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.120570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.196826 Printed all double excitations greater than 0.035491 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 1 roots. Start vector guessed from diagonal ... selected element no. 63 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2144088421 5.8343613815 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.849156390451427 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4068 % Double Excitation Contribution : 10.5932 % ||T1||/||T2|| : 2.9052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.921832 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.120588 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.088493 | | 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | -0.069748 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.100147 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.142729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.189110 Printed all double excitations greater than 0.065095 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 1 roots. Start vector guessed from diagonal ... selected element no. 63 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1760604190 4.7908477047 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.887504813621291 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3027 % Double Excitation Contribution (+/-): 0.7696 % / 1.9277 % ||T1||/||T2|| : 6.0061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.230769 | | 2 1 | 1 3 | 63 | | 0.933190 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | -0.047893 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.062534 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.036819 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.046940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.197284 Printed all double excitations greater than 0.032847 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 1 roots. Start vector guessed from diagonal ... selected element no. 63 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2144088421 5.8343613815 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.849156390451441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4068 % Double Excitation Contribution : 10.5932 % ||T1||/||T2|| : 2.9052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.921832 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.142729 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.100147 | | 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | -0.069748 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.120588 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.088493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.189110 Printed all double excitations greater than 0.065095 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 1 roots. Start vector guessed from diagonal ... selected element no. 63 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1760604190 4.7908477047 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.887504813621305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3027 % Double Excitation Contribution (+/-): 0.7696 % / 1.9277 % ||T1||/||T2|| : 6.0061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.230769 | | 3 1 | 1 3 | 63 | | 0.933190 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.046940 | | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.036819 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.062534 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | 0.047893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.197284 Printed all double excitations greater than 0.032847 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 1 roots. Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1853371806 5.0432812291 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.878228052012801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3594 % Double Excitation Contribution : 14.6406 % ||T1||/||T2|| : 2.4146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.638385 | | 3 2 | 1 1 | 49 | | 0.638489 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.151133 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.151107 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.151134 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.151108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.184780 Printed all double excitations greater than 0.076526 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 1 roots. Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1647763639 4.4837929464 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.898788868704841 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1457 % Double Excitation Contribution (+/-): 0.5578 % / 3.2964 % ||T1||/||T2|| : 4.9945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.677449 | | 3 2 | 1 1 | 49 | | 0.677423 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.073215 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.067034 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.067032 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.073214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.196108 Printed all double excitations greater than 0.039265 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -113.0635652325905909 Iter. 1: Coupled cluster CCSD energy : -112.7860601405524221 Iter. 2: Coupled cluster CCSD energy : -112.9081477972579819 Iter. 3: Coupled cluster CCSD energy : -112.9381237287503978 Iter. 4: Coupled cluster CCSD energy : -112.9330267501370741 Iter. 5: Coupled cluster CCSD energy : -112.9277488682059385 Iter. 6: Coupled cluster CCSD energy : -112.9259233454151712 Iter. 7: Coupled cluster CCSD energy : -112.9249977803707878 Iter. 8: Coupled cluster CCSD energy : -112.9248760589651255 Iter. 9: Coupled cluster CCSD energy : -112.9248380062865067 Iter. 10: Coupled cluster CCSD energy : -112.9248595298472253 Iter. 11: Coupled cluster CCSD energy : -112.9248397835439732 Iter. 12: Coupled cluster CCSD energy : -112.9248401798358401 Iter. 13: Coupled cluster CCSD energy : -112.9248395447012996 Iter. 14: Coupled cluster CCSD energy : -112.9248392489828348 Iter. 15: Coupled cluster CCSD energy : -112.9248396202222153 Iter. 16: Coupled cluster CCSD energy : -112.9248400680793623 Iter. 17: Coupled cluster CCSD energy : -112.9248400196560453 Iter. 18: Coupled cluster CCSD energy : -112.9248400834486574 Iter. 19: Coupled cluster CCSD energy : -112.9248400774937551 CCSD energy converged to within 0.10D-07 is -112.924840077494 Final 2-norm of the CC vector function: 2.09541312D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4809900733 Total RSTAR energy: -113.0635652326 Total CCSD energy: -112.9248400775 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59270 Converging for 1 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1053805081 2.8675494929 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.819459569441094 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3838 % Double Excitation Contribution : 9.6162 % ||T1||/||T2|| : 3.0658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.659503 | | 3 3 | 1 1 | 197 | | -0.659495 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.148624 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.148623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.190141 Printed all double excitations greater than 0.062020 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 1 roots. Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0616267562 1.6769493409 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.863213321280071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9199 % Double Excitation Contribution (+/-): 1.0643 % / 1.0158 % ||T1||/||T2|| : 6.8612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.681748 | | 3 3 | 1 1 | 197 | | 0.681808 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | -0.029557 | | 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.031427 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | -0.029559 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.031430 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.071085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.197909 Printed all double excitations greater than 0.028845 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 1 roots. Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1478397553 4.0229243833 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.777000322183213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7956 % Double Excitation Contribution : 8.2044 % ||T1||/||T2|| : 3.3449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.934409 | | 2 1 | 2 3 | 64 | | -0.192887 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.083878 | | 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | -0.068361 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.144033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.191620 Printed all double excitations greater than 0.057287 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 1 roots. Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1090860203 2.9683816103 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.815754057192706 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2543 % Double Excitation Contribution (+/-): 0.2733 % / 1.4724 % ||T1||/||T2|| : 7.5023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.950421 | | 2 1 | 2 3 | 64 | | -0.203797 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.030926 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.037347 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.055483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.198247 Printed all double excitations greater than 0.026425 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 1 roots. Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1478397553 4.0229243833 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.777000322183227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7956 % Double Excitation Contribution : 8.2044 % ||T1||/||T2|| : 3.3449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.934409 | | 3 1 | 2 3 | 64 | | 0.192887 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.144033 | | 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | -0.068361 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.083878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.191620 Printed all double excitations greater than 0.057287 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 1 roots. Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1090860203 2.9683816103 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.815754057192720 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2543 % Double Excitation Contribution (+/-): 0.2733 % / 1.4724 % ||T1||/||T2|| : 7.5023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.950421 | | 3 1 | 2 3 | 64 | | 0.203797 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.055483 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.030926 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.037347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.198247 Printed all double excitations greater than 0.026425 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 1 roots. Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1026808027 2.7940867723 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.822159274830000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3194 % Double Excitation Contribution : 10.6806 % ||T1||/||T2|| : 2.8918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.655655 | | 3 2 | 1 1 | 49 | | 0.655767 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.123398 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.123373 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.123396 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.123371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.189018 Printed all double excitations greater than 0.065362 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 1 roots. Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0850459788 2.3142188038 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.839794098724013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4093 % Double Excitation Contribution (+/-): 0.3502 % / 2.2405 % ||T1||/||T2|| : 6.1318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.684269 | | 3 2 | 1 1 | 49 | | 0.684249 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | 0.033938 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | 0.033939 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.056196 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.044499 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.044498 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.056198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.197392 Printed all double excitations greater than 0.032191 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -112.9248400774937551 Iter. 1: Coupled cluster CC3 energy : -113.0052473162255069 Iter. 2: Coupled cluster CC3 energy : -112.9965107834703701 Iter. 3: Coupled cluster CC3 energy : -113.0119594404320935 Iter. 4: Coupled cluster CC3 energy : -113.0213304082217149 Iter. 5: Coupled cluster CC3 energy : -113.0205122908311210 Iter. 6: Coupled cluster CC3 energy : -113.0208293201111331 Iter. 7: Coupled cluster CC3 energy : -113.0209467369654135 Iter. 8: Coupled cluster CC3 energy : -113.0209714055691279 Iter. 9: Coupled cluster CC3 energy : -113.0209673634239920 Iter. 10: Coupled cluster CC3 energy : -113.0209697714107762 Iter. 11: Coupled cluster CC3 energy : -113.0209716897989551 Iter. 12: Coupled cluster CC3 energy : -113.0209761886466140 Iter. 13: Coupled cluster CC3 energy : -113.0209777599834950 Iter. 14: Coupled cluster CC3 energy : -113.0209786472764080 Iter. 15: Coupled cluster CC3 energy : -113.0209787715347289 Iter. 16: Coupled cluster CC3 energy : -113.0209787426653776 Iter. 17: Coupled cluster CC3 energy : -113.0209787505023371 CC3 energy converged to within 0.10D-07 is -113.020978750502 Final 2-norm of the CC vector function: 7.83649854D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4809900733 Total RSTAR energy: -112.9248400775 Total CC3 energy: -113.0209787505 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59270 Converging for 1 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.105381 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1509482755 4.1075115199 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.870030475022844 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7502 % Double Excitation Contribution : 16.2498 % ||T1||/||T2|| : 2.2702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.634610 | | 3 3 | 1 1 | 197 | | -0.634609 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.213464 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.103518 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.213463 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.103517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.183030 Printed all double excitations greater than 0.080622 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.150948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149930 4.079796 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.149930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149954 4.080444 Converged root to diff. -0.000024 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.871025197893204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.1056 % Double Excitation Contribution : 16.8944 % ||T1||/||T2|| : 2.2179 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.632038 | | 3 3 | 1 1 | 197 | | -0.632038 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.219337 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.106343 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.219336 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.106343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.182325 Printed all double excitations greater than 0.082206 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 1 roots. Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.061627 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1117058735 3.0396714424 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.909272876999694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5483 % Double Excitation Contribution (+/-): 2.2894 % / 1.1623 % ||T1||/||T2|| : 5.2888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.675785 | | 3 3 | 1 1 | 197 | | 0.675815 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.119290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.196518 Printed all double excitations greater than 0.037158 Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.111706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111879 3.044380 Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.111879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111881 3.044448 Converged root to diff. -0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.909097329009185 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3134 % Double Excitation Contribution (+/-): 2.5252 % / 1.1614 % ||T1||/||T2|| : 5.1113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.674885 | | 3 3 | 1 1 | 197 | | 0.674906 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.127313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.196279 Printed all double excitations greater than 0.038401 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 1 roots. Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.147840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1761985209 4.7946056482 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.844780229645991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4662 % Double Excitation Contribution : 10.5338 % ||T1||/||T2|| : 2.9143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.927399 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.079267 | | 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | -0.075653 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.152102 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.095883 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.065814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.189173 Printed all double excitations greater than 0.064912 Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.176199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175894 4.786324 Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.175894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175899 4.786461 Converged root to diff. -0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.845079522720411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2974 % Double Excitation Contribution : 10.7026 % ||T1||/||T2|| : 2.8885 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.926531 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.080326 | | 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | -0.075762 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.154318 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.097034 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.065888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.188995 Printed all double excitations greater than 0.065430 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 1 roots. Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.109086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1358384987 3.6963535789 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.885140251793615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2520 % Double Excitation Contribution (+/-): 0.5102 % / 2.2378 % ||T1||/||T2|| : 5.9489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.235552 | | 2 1 | 1 3 | 63 | | 0.936131 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | -0.046966 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.063877 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.057475 | | 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | 0.046867 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.035794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.197233 Printed all double excitations greater than 0.033154 Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135475 3.686472 Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135478 3.686555 Converged root to diff. -0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.885500340961897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2121 % Double Excitation Contribution (+/-): 0.5166 % / 2.2713 % ||T1||/||T2|| : 5.9051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.236787 | | 2 1 | 1 3 | 63 | | 0.935691 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | -0.047499 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.064514 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.058324 | | 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | 0.047259 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.036342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.197192 Printed all double excitations greater than 0.033394 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 1 roots. Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.147840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1761985209 4.7946056482 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.844780229645991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4662 % Double Excitation Contribution : 10.5338 % ||T1||/||T2|| : 2.9143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.927399 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.095883 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.152102 | | 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | -0.075653 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.079267 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.065814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.189173 Printed all double excitations greater than 0.064912 Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.176199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175894 4.786324 Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.175894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175899 4.786461 Converged root to diff. -0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.845079522720411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2974 % Double Excitation Contribution : 10.7026 % ||T1||/||T2|| : 2.8885 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.926531 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.097034 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.154318 | | 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | -0.075762 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.080326 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.065888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.188995 Printed all double excitations greater than 0.065430 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 1 roots. Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.109086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1358384987 3.6963535789 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.885140251793615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2520 % Double Excitation Contribution (+/-): 0.5102 % / 2.2378 % ||T1||/||T2|| : 5.9489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.235552 | | 3 1 | 1 3 | 63 | | 0.936131 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.057475 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.063877 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.035794 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | 0.046966 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | 0.046867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.197233 Printed all double excitations greater than 0.033154 Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135475 3.686472 Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135478 3.686555 Converged root to diff. -0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.885500340961897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2121 % Double Excitation Contribution (+/-): 0.5166 % / 2.2713 % ||T1||/||T2|| : 5.9051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.236787 | | 3 1 | 1 3 | 63 | | 0.935691 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.058324 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.064514 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.036342 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | 0.047499 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | 0.047259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.197192 Printed all double excitations greater than 0.033394 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 1 roots. Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.102681 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1486016214 4.0436558135 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.872377129124231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.9053 % Double Excitation Contribution : 20.0947 % ||T1||/||T2|| : 1.9941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.619869 | | 3 2 | 1 1 | 49 | | 0.619969 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.186159 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.186125 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.186158 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.186125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.178780 Printed all double excitations greater than 0.089654 Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148602 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147875 4.023885 Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147897 4.024481 Converged root to diff. -0.000022 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.873081808771431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.9022 % Double Excitation Contribution : 21.0978 % ||T1||/||T2|| : 1.9339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | -0.615853 | | 3 2 | 1 1 | 49 | | 0.615949 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.192112 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.192077 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.192110 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.192077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.177654 Printed all double excitations greater than 0.091865 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 1 roots. Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.085046 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1343527458 3.6559241848 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.886626004734339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1655 % Double Excitation Contribution (+/-): 0.3282 % / 4.5063 % ||T1||/||T2|| : 4.4368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.676156 | | 3 2 | 1 1 | 49 | | 0.676140 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.092531 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.072096 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.072094 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.092533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.195106 Printed all double excitations greater than 0.043975 Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.134353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134057 3.647889 Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.134057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134054 3.647790 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.886924915303780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8330 % Double Excitation Contribution (+/-): 0.3281 % / 4.8388 % ||T1||/||T2|| : 4.2841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.674864 | | 3 2 | 1 1 | 49 | | 0.674850 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.096761 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.076301 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.076299 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.096763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.194765 Printed all double excitations greater than 0.045462 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.4809900733 Total MP2 energy: -112.9368830580 Total CC2 energy: -113.0635652326 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1913008 | 5.20556 | 41985.665 | 79.46 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1390705 | 3.78430 | 30522.441 | 96.85 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2144088 | 5.83436 | 47057.301 | 89.41 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1760604 | 4.79085 | 38640.795 | 97.30 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2144088 | 5.83436 | 47057.301 | 89.41 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1760604 | 4.79085 | 38640.795 | 97.30 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1853372 | 5.04328 | 40676.809 | 85.36 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1647764 | 4.48379 | 36164.231 | 96.15 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8722644635 1 ^3A1 -112.9244947591 1 ^1B1 -112.8491563905 1 ^3B1 -112.8875048136 1 ^1B2 -112.8491563905 1 ^3B2 -112.8875048136 1 ^1A2 -112.8782280520 1 ^3A2 -112.8987888687 Total SCF energy: -112.4809900733 Total RSTAR energy: -113.0635652326 Total CCSD energy: -112.9248400775 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1053805 | 2.86755 | 23128.348 | 90.38 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0616268 | 1.67695 | 13525.509 | 97.92 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1478398 | 4.02292 | 32447.075 | 91.80 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1090860 | 2.96838 | 23941.614 | 98.25 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1478398 | 4.02292 | 32447.075 | 91.80 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1090860 | 2.96838 | 23941.614 | 98.25 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1026808 | 2.79409 | 22535.831 | 89.32 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.0850460 | 2.31422 | 18665.435 | 97.41 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8194595694 1 ^3A1 -112.8632133213 1 ^1B1 -112.7770003222 1 ^3B1 -112.8157540572 1 ^1B2 -112.7770003222 1 ^3B2 -112.8157540572 1 ^1A2 -112.8221592748 1 ^3A2 -112.8397940987 Total SCF energy: -112.4809900733 Total RSTAR energy: -112.9248400775 Total CC3 energy: -113.0209787505 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1499536 | 4.08044 | 32911.000 | 83.11 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1118814 | 3.04445 | 24555.134 | 96.31 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1758992 | 4.78646 | 38605.418 | 89.30 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1354784 | 3.68656 | 29734.074 | 97.21 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1758992 | 4.78646 | 38605.418 | 89.30 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1354784 | 3.68656 | 29734.074 | 97.21 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1478969 | 4.02448 | 32459.626 | 78.90 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1340538 | 3.64779 | 29421.416 | 94.83 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8710251979 1 ^3A1 -112.9090973290 1 ^1B1 -112.8450795227 1 ^3B1 -112.8855003410 1 ^1B2 -112.8450795227 1 ^3B2 -112.8855003410 1 ^1A2 -112.8730818088 1 ^3A2 -112.8869249153 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 13383.257 3368.547 Date and time (Linux) : Sat Jan 25 18:57:13 2020 Host name : nazare054.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 hours 43 minutes 11 seconds Total wall time used in DALTON: 56 minutes 11 seconds Date and time (Linux) : Sat Jan 25 18:57:13 2020 Host name : nazare054.cluster