************************************************************************ *************** 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) : Sun Jan 26 08:40:43 2020 Host name : nazare088.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ 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 *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 3.000 ******************************************************************* *********** 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 1.28594782 Isotope 1 6 : 0.00000000 0.00000000 -1.71405218 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 -1.7140521770 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2859478230 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 : 1.587532 0.000000 Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.587532 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 17.279406 0.000000 1.000000 0.000000 IC 17.279406 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 29247.48 MHz ( 0.975591 cm-1) @ Nuclear repulsion energy : 16.000000000000 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 0.00326952 0.00831030 0.02772016 Time used in DERHAM is 0.13 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.61 seconds Total CPU time used in HERMIT: 4.94 seconds Total wall time used in HERMIT: 1.25 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 -20.681852 -11.339772 -1.395551 -0.804454 -0.522498 -0.260772 Huckel EWMO eigenvalues for symmetry : 2 -0.653420 -0.369680 Huckel EWMO eigenvalues for symmetry : 3 -0.653420 -0.369680 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Sun Jan 26 08:40:44 2020 Host name : nazare088.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 -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 1.20 seconds WALL time used in FORMSUP is 0.64 seconds @ 1 -112.304736869 2.15D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 1.996611 @ MULPOP C 0.95; O -0.95; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.330156714 2.07D+00 -2.54D-02 5 1 1 0 Virial theorem: -V/T = 2.022971 @ MULPOP C -0.20; O 0.20; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -112.533660047 1.88D-01 -2.04D-01 5 1 1 0 Virial theorem: -V/T = 2.008691 @ MULPOP C 0.38; O -0.38; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -112.537742379 9.96D-02 -4.08D-03 5 1 1 0 Virial theorem: -V/T = 2.008687 @ MULPOP C 0.44; O -0.44; 4 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 5 -112.539381797 5.45D-02 -1.64D-03 5 1 1 0 Virial theorem: -V/T = 2.008718 @ MULPOP C 0.44; O -0.44; 5 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 6 -112.540567460 2.74D-02 -1.19D-03 5 1 1 0 Virial theorem: -V/T = 2.008650 @ MULPOP C 0.44; O -0.44; 6 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 7 -112.540948875 4.86D-03 -3.81D-04 5 1 1 0 Virial theorem: -V/T = 2.008538 @ MULPOP C 0.44; O -0.44; 7 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 8 -112.540959414 1.06D-03 -1.05D-05 5 1 1 0 Virial theorem: -V/T = 2.008510 @ MULPOP C 0.45; O -0.45; ----------------------------------------------------------------------------- @ 9 -112.540959823 2.05D-04 -4.09D-07 5 1 1 0 Virial theorem: -V/T = 2.008501 @ MULPOP C 0.45; O -0.45; ----------------------------------------------------------------------------- @ 10 -112.540959826 1.59D-05 -3.45D-09 5 1 1 0 Virial theorem: -V/T = 2.008500 @ MULPOP C 0.45; O -0.45; ----------------------------------------------------------------------------- @ 11 -112.540959826 3.42D-06 -2.96D-11 5 1 1 0 Virial theorem: -V/T = 2.008500 @ MULPOP C 0.45; O -0.45; ----------------------------------------------------------------------------- @ 12 -112.540959826 1.33D-06 -1.08D-12 5 1 1 0 Virial theorem: -V/T = 2.008500 @ MULPOP C 0.45; O -0.45; ----------------------------------------------------------------------------- @ 13 -112.540959826 3.17D-07 0.00D+00 5 1 1 0 @ *** DIIS converged in 13 iterations ! @ Converged SCF energy, gradient: -112.540959826232 3.17D-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 -20.64444178 -11.51829816 -1.27997271 -0.80288471 -0.53183197 0.17249940 0.18647759 0.33808327 0.46769489 0.54519784 0.70779360 0.78189778 0.85910526 1.19308166 1.27359939 1.55824483 1.68236325 1.85982377 1.96214866 1.97784510 2.06826520 2.34608576 2.45655404 3.38466574 3.53306819 2 B1 -0.49851735 0.00073358 0.27469515 0.56868208 0.68078065 0.95733612 1.48975768 1.76689278 1.82687262 1.97162791 2.23913639 2.47319337 3.44980222 3.78339638 3.89150064 4.15899568 4.60359132 5.02121362 5.97349575 6.10109284 6.15300933 3 B2 -0.49851735 0.00073358 0.27469515 0.56868208 0.68078065 0.95733612 1.48975768 1.76689278 1.82687262 1.97162791 2.23913639 2.47319337 3.44980222 3.78339638 3.89150064 4.15899568 4.60359132 5.02121362 5.97349575 6.10109284 6.15300933 4 A2 0.54519784 1.27359939 1.68236325 1.96214866 3.53306819 3.76434351 4.19041418 4.98224382 5.27591019 6.20411203 7.32817640 9.35218740 9.47926361 11.61047885 12.15096451 21.39888275 E(LUMO) : 0.00073358 au (symmetry 2) - E(HOMO) : -0.49851735 au (symmetry 3) ------------------------------------------ gap : 0.49925093 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.815 1.044 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.540959826232 @ Nuclear repulsion: 16.000000000000 @ Electronic energy: -128.540959826232 @ Final gradient norm: 0.000000317092 Date and time (Linux) : Sun Jan 26 08:40:45 2020 Host name : nazare088.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 26Jan20 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 0.0000 1.0020 -0.0042 -0.0033 0.0018 -0.0060 -0.0097 2 C :s 0.0001 0.0054 0.2702 0.9101 0.2829 0.3744 0.1382 3 C :s 0.0009 0.0059 -0.0000 0.0188 -0.0257 0.6315 1.2277 4 C :s -0.0024 -0.0147 -0.0196 0.0144 0.0542 0.2191 -0.0179 5 C :s -0.0001 -0.0054 -0.0368 -0.1131 0.1526 -1.9111 -6.0370 6 C :pz 0.0002 0.0169 0.1518 -0.0574 -0.7063 0.2492 -0.3149 7 C :pz 0.0001 -0.0093 0.0053 0.0060 0.0029 0.2788 0.0761 8 C :pz -0.0018 -0.0095 -0.0465 -0.0116 0.0477 -1.2238 -0.5057 9 C :pz -0.0001 -0.0040 -0.0263 -0.0094 0.0938 1.5719 -0.9153 10 C :dxx -0.0001 -0.0008 -0.0001 0.0021 0.0028 -0.0146 -0.0193 11 C :dyy -0.0001 -0.0008 -0.0001 0.0021 0.0028 -0.0146 -0.0193 12 C :dzz 0.0002 -0.0015 0.0025 0.0043 -0.0008 -0.0010 -0.0225 13 C :dxx 0.0008 0.0038 -0.0065 -0.0063 -0.0036 0.1770 0.2396 14 C :dyy 0.0008 0.0038 -0.0065 -0.0063 -0.0036 0.1770 0.2396 15 C :dzz -0.0011 0.0075 0.0066 -0.0094 -0.0240 0.0493 0.3049 16 C :dxx 0.0001 0.0013 -0.0043 0.0054 -0.0099 0.4177 0.8554 17 C :dyy 0.0001 0.0013 -0.0043 0.0054 -0.0099 0.4177 0.8554 18 C :dzz -0.0003 0.0016 0.0036 0.0061 -0.0139 0.5948 0.6798 22 C :fxxz 0.0001 0.0004 0.0023 0.0006 -0.0022 0.1386 0.0369 23 C :fyyz 0.0001 0.0004 0.0023 0.0006 -0.0022 0.1386 0.0369 24 C :fzzz -0.0001 0.0008 0.0048 0.0009 -0.0008 0.1566 0.0134 26 C :g500 -0.0001 -0.0005 0.0006 0.0014 0.0006 -0.0117 -0.0083 27 C :g500 0.0000 -0.0009 0.0002 0.0017 0.0012 -0.0036 -0.0106 29 C :g500 0.0000 -0.0009 0.0002 0.0017 0.0012 -0.0036 -0.0106 30 C :g500 0.0001 -0.0005 0.0003 0.0012 0.0006 0.0050 -0.0112 31 O :s 1.0017 0.0000 -0.0075 -0.0002 0.0021 -0.0143 0.0171 32 O :s 0.0056 0.0004 0.8809 -0.3480 0.1387 -0.2399 0.2777 33 O :s 0.0003 -0.0001 0.0052 -0.0063 0.0008 0.1479 -0.2023 34 O :s -0.0030 -0.0006 -0.0093 -0.0011 -0.0001 0.2460 -0.3294 35 O :s -0.0020 -0.0004 -0.0226 -0.0505 0.0675 -2.0723 2.6691 36 O :pz -0.0094 -0.0002 -0.0637 -0.3234 0.6165 0.3561 -0.1605 37 O :pz 0.0065 -0.0011 0.0036 0.0056 -0.0004 0.0493 -0.1210 38 O :pz 0.0005 0.0044 -0.0207 -0.0015 -0.0235 -0.2176 0.4849 39 O :pz 0.0020 0.0003 0.0085 0.0148 0.0264 0.7224 -0.7875 43 O :dxx 0.0021 -0.0000 -0.0039 -0.0001 0.0009 0.0080 -0.0131 44 O :dyy 0.0021 -0.0000 -0.0039 -0.0001 0.0009 0.0080 -0.0131 45 O :dzz 0.0009 0.0002 -0.0005 0.0030 -0.0044 0.0163 -0.0224 46 O :dxx 0.0002 -0.0001 0.0023 -0.0030 0.0009 0.1678 -0.2317 47 O :dyy 0.0002 -0.0001 0.0023 -0.0030 0.0009 0.1678 -0.2317 48 O :dzz 0.0009 -0.0006 0.0092 0.0097 -0.0200 0.1029 -0.1304 52 O :fxxz 0.0003 -0.0004 0.0025 0.0013 0.0014 0.0267 -0.0544 53 O :fyyz 0.0003 -0.0004 0.0025 0.0013 0.0014 0.0267 -0.0544 54 O :fzzz 0.0002 -0.0004 0.0005 -0.0011 0.0057 0.0335 -0.0696 Orbital 8 9 10 11 12 13 14 1 C :s 0.0017 -0.0133 0.0000 0.0113 0.0588 0.0283 0.0449 2 C :s 0.2951 -0.0579 0.0000 0.1224 0.8480 0.2461 0.2844 3 C :s 0.1453 -0.3513 -0.0000 -0.1649 -3.3179 -1.0053 -1.0026 4 C :s 0.3651 1.7569 0.0000 -0.5202 2.9541 1.2284 0.2149 5 C :s -1.8981 -0.0407 0.0000 -2.6264 8.1145 -0.4096 -0.4175 6 C :pz 0.7861 -0.0540 0.0000 0.0240 -0.0478 -0.9030 0.6898 7 C :pz -0.6938 -0.6825 0.0000 0.8463 -0.0548 -1.1207 4.4610 8 C :pz 3.1091 3.4666 -0.0000 -4.1296 0.4790 4.5762 -19.0055 9 C :pz -2.1729 0.0978 -0.0000 -1.5864 0.9136 -2.0764 -0.3626 10 C :dxx 0.0166 -0.0008 -0.2004 -0.0232 0.0135 0.1024 0.0969 11 C :dyy 0.0166 -0.0008 0.2004 -0.0232 0.0135 0.1024 0.0969 12 C :dzz -0.0250 0.0388 -0.0000 0.0429 0.1194 -0.1669 -0.2483 13 C :dxx -0.0561 -0.0323 1.0348 0.0956 -0.4922 -0.6725 -0.7116 14 C :dyy -0.0561 -0.0323 -1.0348 0.0956 -0.4922 -0.6725 -0.7116 15 C :dzz 0.1503 -0.2157 -0.0000 -0.2227 -1.0430 0.7335 1.1840 16 C :dxx 0.2538 -0.0770 -0.6501 -0.1657 -2.1256 -0.0690 -0.2319 17 C :dyy 0.2538 -0.0770 0.6501 -0.1657 -2.1256 -0.0690 -0.2319 18 C :dzz -0.1028 0.8562 -0.0000 -0.5404 -1.4249 -1.6620 -2.4957 19 C :fxxz -0.0177 -0.0114 -0.0002 0.0180 -0.0037 -0.0314 0.0871 20 C :fyyz -0.0177 -0.0114 0.0002 0.0180 -0.0037 -0.0314 0.0871 21 C :fzzz -0.0169 -0.0161 -0.0000 0.0140 -0.0054 -0.0211 0.0885 22 C :fxxz -0.3163 -0.3234 -0.0017 0.3602 -0.0453 -0.5192 1.9053 23 C :fyyz -0.3163 -0.3234 0.0017 0.3602 -0.0453 -0.5192 1.9053 24 C :fzzz -0.3492 -0.1957 0.0000 0.3012 -0.0145 -0.5762 1.9174 25 C :g500 0.0075 -0.0026 -0.0964 -0.0120 -0.0050 0.0456 0.0475 26 C :g500 0.0149 -0.0053 0.0000 -0.0241 -0.0099 0.0911 0.0949 27 C :g500 -0.0030 0.0100 -0.0961 0.0126 0.0377 -0.0332 -0.0698 28 C :g500 0.0075 -0.0026 0.0964 -0.0120 -0.0050 0.0456 0.0475 29 C :g500 -0.0030 0.0100 0.0961 0.0126 0.0377 -0.0332 -0.0698 30 C :g500 -0.0138 0.0259 -0.0000 0.0116 0.0481 -0.0838 -0.1200 31 O :s 0.0247 0.0542 -0.0000 0.1204 -0.0304 0.0333 0.0024 32 O :s -0.0532 0.0309 -0.0000 0.1635 -0.0256 0.1200 -0.0044 33 O :s -0.2921 -0.4919 0.0000 -1.4131 0.4389 -0.4558 -0.1827 34 O :s -0.4017 -0.0316 -0.0000 -1.8752 0.5958 -0.7435 -1.0207 35 O :s 2.8692 0.0500 -0.0000 12.1000 -3.9752 5.8890 8.0692 36 O :pz 0.4943 -0.3583 -0.0000 0.2407 0.1432 -0.3808 -0.3403 37 O :pz 0.0259 0.3538 0.0000 -0.5878 -0.1324 0.5062 0.6624 38 O :pz -0.1036 -1.6029 0.0000 2.3345 0.5416 -1.9583 -2.4060 39 O :pz -0.1825 2.3831 -0.0000 -3.5053 0.1779 -0.6298 -2.5356 40 O :dxx -0.0112 -0.0186 -0.0037 -0.0475 0.0123 -0.0133 -0.0039 41 O :dyy -0.0112 -0.0186 0.0037 -0.0475 0.0123 -0.0133 -0.0039 42 O :dzz -0.0072 -0.0219 0.0000 -0.0492 0.0126 -0.0117 0.0020 43 O :dxx -0.0219 -0.0463 0.0084 -0.0901 0.0290 -0.0263 -0.0009 44 O :dyy -0.0219 -0.0463 -0.0084 -0.0901 0.0290 -0.0263 -0.0009 45 O :dzz -0.0190 -0.0031 0.0000 -0.1195 0.0480 -0.0593 -0.0682 46 O :dxx -0.3001 -0.2885 -0.0219 -1.4059 0.4280 -0.4793 -0.3610 47 O :dyy -0.3001 -0.2885 0.0219 -1.4059 0.4280 -0.4793 -0.3610 48 O :dzz -0.2047 -0.6425 0.0000 -1.1784 0.3665 -0.3794 -0.2611 49 O :fxxz -0.0002 0.0161 0.0008 -0.0129 -0.0010 0.0062 0.0076 50 O :fyyz -0.0002 0.0161 -0.0008 -0.0129 -0.0010 0.0062 0.0076 51 O :fzzz 0.0005 0.0101 -0.0000 -0.0085 -0.0031 0.0074 0.0075 52 O :fxxz 0.0139 0.1905 -0.0011 -0.2472 -0.0536 0.1971 0.2320 53 O :fyyz 0.0139 0.1905 0.0011 -0.2472 -0.0536 0.1971 0.2320 54 O :fzzz 0.0033 0.2309 -0.0000 -0.2749 -0.0410 0.1895 0.2279 55 O :g500 -0.0037 -0.0063 -0.0010 -0.0155 0.0050 -0.0052 -0.0011 56 O :g500 -0.0073 -0.0127 0.0000 -0.0310 0.0099 -0.0104 -0.0021 57 O :g500 -0.0059 -0.0091 -0.0014 -0.0352 0.0084 -0.0089 -0.0088 58 O :g500 -0.0037 -0.0063 0.0010 -0.0155 0.0050 -0.0052 -0.0011 59 O :g500 -0.0059 -0.0091 0.0014 -0.0352 0.0084 -0.0089 -0.0088 60 O :g500 -0.0026 -0.0068 0.0000 -0.0172 0.0030 -0.0029 0.0020 Orbital 15 10 C :dxx 0.0258 11 C :dyy -0.0258 13 C :dxx -0.1329 14 C :dyy 0.1329 16 C :dxx 0.1565 17 C :dyy -0.1565 19 C :fxxz 0.0119 20 C :fyyz -0.0119 22 C :fxxz -0.1033 23 C :fyyz 0.1033 25 C :g500 0.0116 27 C :g500 0.0114 28 C :g500 -0.0116 29 C :g500 -0.0114 40 O :dxx -0.0402 41 O :dyy 0.0402 43 O :dxx 0.1260 44 O :dyy -0.1260 46 O :dxx -0.5073 47 O :dyy 0.5073 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.3213 -0.7918 0.5314 0.1458 0.0178 1.2238 0.1036 2 C :px -0.0029 -0.0709 -1.0322 0.1239 -0.0988 2.8977 -0.4756 3 C :px 0.0368 0.3649 4.7536 -0.6044 0.4565 -12.2811 1.9572 4 C :px -0.0078 -0.3665 -2.0118 -0.4622 -0.7161 1.3049 0.0705 5 C :dxz -0.0035 0.0051 0.0137 0.1128 -0.3963 -0.0250 0.4617 6 C :dxz -0.0169 -0.0147 -0.0576 -0.5652 2.0373 0.1503 -2.8010 7 C :dxz -0.0314 0.0256 0.0295 0.2658 -1.6084 -0.0525 1.2291 8 C :fxxx -0.0005 -0.0030 -0.0264 0.0036 -0.0031 0.0657 -0.0113 9 C :fxyy -0.0005 -0.0030 -0.0264 0.0036 -0.0031 0.0657 -0.0113 10 C :fxzz -0.0012 -0.0015 -0.0268 0.0075 0.0012 0.0620 -0.0029 11 C :fxxx -0.0032 -0.0408 -0.4878 0.0707 -0.0429 1.3218 -0.1740 12 C :fxyy -0.0032 -0.0408 -0.4878 0.0707 -0.0429 1.3218 -0.1740 13 C :fxzz -0.0099 -0.0352 -0.4890 0.0504 -0.0706 1.3377 -0.2977 14 C :g500 0.0002 0.0021 0.0060 0.0547 -0.1867 -0.0137 0.2300 15 C :g500 0.0002 0.0021 0.0060 0.0547 -0.1867 -0.0137 0.2300 16 C :g500 -0.0006 0.0019 0.0060 0.0523 -0.1900 -0.0127 0.2458 17 O :px -0.8416 0.4164 0.0047 -0.6743 -0.0481 0.1379 0.1799 18 O :px -0.0001 0.0624 0.0383 1.2545 0.3966 -0.1510 0.2108 19 O :px 0.0310 -0.2466 -0.1344 -4.8044 -1.5089 0.5761 -0.7272 20 O :px -0.0517 0.1974 0.1418 1.9686 1.4038 -0.2222 -0.7509 21 O :dxz 0.0024 0.0008 -0.0024 0.0009 0.0055 0.0027 0.0549 22 O :dxz 0.0040 0.0038 0.0026 0.0026 0.0157 -0.0018 -0.1257 23 O :dxz 0.0203 0.0078 -0.0073 -0.0084 -0.0528 -0.0076 1.0676 24 O :fxxx -0.0004 0.0012 0.0001 0.0207 0.0068 -0.0016 0.0031 25 O :fxyy -0.0004 0.0012 0.0001 0.0207 0.0068 -0.0016 0.0031 26 O :fxzz -0.0009 0.0011 0.0004 0.0193 0.0034 -0.0012 0.0025 27 O :fxxx -0.0032 0.0278 0.0123 0.5287 0.1641 -0.0562 0.0873 28 O :fxyy -0.0032 0.0278 0.0123 0.5287 0.1641 -0.0562 0.0873 29 O :fxzz -0.0071 0.0273 0.0176 0.5357 0.1713 -0.0631 0.0935 Orbital 8 9 10 11 1 C :px 0.0322 0.0000 0.0683 -1.0300 2 C :px -0.1953 -0.0000 0.0500 2.5346 3 C :px 0.9518 -0.0000 -0.0111 -11.7259 4 C :px -0.0119 -0.0000 0.4733 1.3386 5 C :dxz -0.8746 -0.0000 0.5633 0.0161 6 C :dxz 5.3055 -0.0000 -3.5113 -0.1476 7 C :dxz -0.8324 -0.0000 0.9541 0.0463 8 C :fxxx -0.0081 -0.0229 0.0026 0.0959 9 C :fxyy -0.0081 0.0686 0.0026 0.0959 10 C :fxzz -0.0021 -0.0000 -0.0385 0.1012 11 C :fxxx -0.0976 0.2150 -0.0978 1.6996 12 C :fxyy -0.0976 -0.6450 -0.0978 1.6996 13 C :fxzz -0.1662 0.0000 0.2583 1.6547 14 C :g500 -0.4513 0.0004 0.2860 0.0096 15 C :g500 -0.4513 -0.0011 0.2860 0.0096 16 C :g500 -0.4488 -0.0000 0.2934 0.0130 17 O :px -0.3646 0.0000 -0.5293 -0.0795 18 O :px -1.9231 -0.0000 -3.2296 -0.4954 19 O :px 7.1250 0.0000 11.8887 1.7909 20 O :px -0.6878 0.0000 -1.7040 -0.2543 21 O :dxz 0.0344 0.0000 -0.0098 0.0052 22 O :dxz -0.1034 -0.0000 0.0591 -0.0379 23 O :dxz 0.5647 -0.0000 0.1959 0.0655 24 O :fxxx -0.0297 -0.0009 -0.0524 -0.0058 25 O :fxyy -0.0297 0.0028 -0.0524 -0.0058 26 O :fxzz -0.0337 -0.0000 -0.0424 -0.0049 27 O :fxxx -0.8208 0.0074 -1.3518 -0.1932 28 O :fxyy -0.8208 -0.0221 -1.3518 -0.1932 29 O :fxzz -0.7946 0.0000 -1.4240 -0.1927 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.3213 -0.7918 0.5314 0.1458 0.0178 1.2238 0.1036 2 C :py -0.0029 -0.0709 -1.0322 0.1239 -0.0988 2.8977 -0.4756 3 C :py 0.0368 0.3649 4.7536 -0.6044 0.4565 -12.2811 1.9572 4 C :py -0.0078 -0.3665 -2.0118 -0.4622 -0.7161 1.3049 0.0705 5 C :dyz -0.0035 0.0051 0.0137 0.1128 -0.3963 -0.0250 0.4617 6 C :dyz -0.0169 -0.0147 -0.0576 -0.5652 2.0373 0.1503 -2.8010 7 C :dyz -0.0314 0.0256 0.0295 0.2658 -1.6084 -0.0525 1.2291 8 C :fxxy -0.0005 -0.0030 -0.0264 0.0036 -0.0031 0.0657 -0.0113 9 C :fyyy -0.0005 -0.0030 -0.0264 0.0036 -0.0031 0.0657 -0.0113 10 C :fyzz -0.0012 -0.0015 -0.0268 0.0075 0.0012 0.0620 -0.0029 11 C :fxxy -0.0032 -0.0408 -0.4878 0.0707 -0.0429 1.3218 -0.1740 12 C :fyyy -0.0032 -0.0408 -0.4878 0.0707 -0.0429 1.3218 -0.1740 13 C :fyzz -0.0099 -0.0352 -0.4890 0.0504 -0.0706 1.3377 -0.2977 14 C :g500 0.0002 0.0021 0.0060 0.0547 -0.1867 -0.0137 0.2300 15 C :g500 0.0002 0.0021 0.0060 0.0547 -0.1867 -0.0137 0.2300 16 C :g500 -0.0006 0.0019 0.0060 0.0523 -0.1900 -0.0127 0.2458 17 O :py -0.8416 0.4164 0.0047 -0.6743 -0.0481 0.1379 0.1799 18 O :py -0.0001 0.0624 0.0383 1.2545 0.3966 -0.1510 0.2108 19 O :py 0.0310 -0.2466 -0.1344 -4.8044 -1.5089 0.5761 -0.7272 20 O :py -0.0517 0.1974 0.1418 1.9686 1.4038 -0.2222 -0.7509 21 O :dyz 0.0024 0.0008 -0.0024 0.0009 0.0055 0.0027 0.0549 22 O :dyz 0.0040 0.0038 0.0026 0.0026 0.0157 -0.0018 -0.1257 23 O :dyz 0.0203 0.0078 -0.0073 -0.0084 -0.0528 -0.0076 1.0676 24 O :fxxy -0.0004 0.0012 0.0001 0.0207 0.0068 -0.0016 0.0031 25 O :fyyy -0.0004 0.0012 0.0001 0.0207 0.0068 -0.0016 0.0031 26 O :fyzz -0.0009 0.0011 0.0004 0.0193 0.0034 -0.0012 0.0025 27 O :fxxy -0.0032 0.0278 0.0123 0.5287 0.1641 -0.0562 0.0873 28 O :fyyy -0.0032 0.0278 0.0123 0.5287 0.1641 -0.0562 0.0873 29 O :fyzz -0.0071 0.0273 0.0176 0.5357 0.1713 -0.0631 0.0935 Orbital 8 9 10 11 1 C :py 0.0322 0.0000 0.0683 -1.0300 2 C :py -0.1953 -0.0000 0.0500 2.5346 3 C :py 0.9518 0.0000 -0.0111 -11.7259 4 C :py -0.0119 -0.0000 0.4733 1.3386 5 C :dyz -0.8746 -0.0000 0.5633 0.0161 6 C :dyz 5.3055 0.0000 -3.5113 -0.1476 7 C :dyz -0.8324 -0.0000 0.9541 0.0463 8 C :fxxy -0.0081 0.0686 0.0026 0.0959 9 C :fyyy -0.0081 -0.0229 0.0026 0.0959 10 C :fyzz -0.0021 0.0000 -0.0385 0.1012 11 C :fxxy -0.0976 -0.6450 -0.0978 1.6996 12 C :fyyy -0.0976 0.2150 -0.0978 1.6996 13 C :fyzz -0.1662 -0.0000 0.2583 1.6547 14 C :g500 -0.4513 -0.0011 0.2860 0.0096 15 C :g500 -0.4513 0.0004 0.2860 0.0096 16 C :g500 -0.4488 -0.0000 0.2934 0.0130 17 O :py -0.3646 -0.0000 -0.5293 -0.0795 18 O :py -1.9231 0.0000 -3.2296 -0.4954 19 O :py 7.1250 0.0000 11.8887 1.7909 20 O :py -0.6878 0.0000 -1.7040 -0.2543 21 O :dyz 0.0344 0.0000 -0.0098 0.0052 22 O :dyz -0.1034 -0.0000 0.0591 -0.0379 23 O :dyz 0.5647 0.0000 0.1959 0.0655 24 O :fxxy -0.0297 0.0028 -0.0524 -0.0058 25 O :fyyy -0.0297 -0.0009 -0.0524 -0.0058 26 O :fyzz -0.0337 -0.0000 -0.0424 -0.0049 27 O :fxxy -0.8208 -0.0221 -1.3518 -0.1932 28 O :fyyy -0.8208 0.0074 -1.3518 -0.1932 29 O :fyzz -0.7946 0.0000 -1.4240 -0.1927 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :dxy -0.4009 -0.0516 -1.1503 0.1354 0.8428 2.5421 -0.2765 2 C :dxy 2.0697 0.2658 6.9504 -0.8058 -3.7282 -11.5735 1.2604 3 C :dxy -1.3002 -0.3130 -1.2301 0.2498 0.3984 1.0075 -0.2472 4 C :fxyz -0.0003 -0.0239 -0.0061 -0.1036 -0.0171 0.0108 -0.0132 5 C :fxyz -0.0034 0.2067 0.0797 1.0460 0.2956 -0.1294 -0.1316 6 C :g500 -0.1929 -0.0232 -0.5926 0.0693 0.4207 1.2073 -0.1333 7 C :g500 -0.1929 -0.0232 -0.5926 0.0693 0.4207 1.2073 -0.1333 8 C :g500 -0.1922 -0.0228 -0.5951 0.0655 0.2855 1.2774 -0.0979 9 O :dxy -0.0074 0.0804 -0.0052 -0.0179 0.0170 0.0052 -0.0147 10 O :dxy 0.0168 -0.2519 0.0284 0.0337 -0.2223 -0.0510 -0.9812 11 O :dxy -0.0437 1.0147 0.0098 -0.4894 0.0210 0.0409 0.7906 12 O :fxyz 0.0016 -0.0006 0.0035 0.0059 -0.0803 0.0336 0.0127 13 O :fxyz -0.0023 -0.0040 -0.0308 -0.0713 0.9274 -0.4049 -0.1449 14 O :g500 -0.0019 0.0157 -0.0022 0.0009 0.0038 0.0013 -0.0353 15 O :g500 -0.0019 0.0157 -0.0022 0.0009 0.0038 0.0013 -0.0353 16 O :g500 -0.0028 0.0155 -0.0025 -0.0011 0.0016 0.0048 -0.0388 Orbital 8 9 10 1 C :dxy -0.0000 -0.0878 0.0010 2 C :dxy 0.0000 0.3991 -0.0763 3 C :dxy -0.0000 0.0384 0.0555 4 C :fxyz -0.0000 0.1404 -1.1864 5 C :fxyz 0.0000 0.0867 0.6237 6 C :g500 -0.2887 -0.1479 -0.0075 7 C :g500 0.2887 -0.1479 -0.0075 8 C :g500 -0.0000 0.6034 0.1071 9 O :dxy -0.0000 -0.0126 0.0318 10 O :dxy 0.0000 0.0923 -0.0830 11 O :dxy 0.0000 -0.1955 -0.1637 12 O :fxyz -0.0000 -0.0127 -0.0007 13 O :fxyz 0.0000 0.4027 0.1442 14 O :g500 -0.0009 -0.0095 0.0152 15 O :g500 0.0009 -0.0095 0.0152 16 O :g500 0.0000 0.0466 0.0241 Total CPU time used in SIRIUS : 2.93 seconds Total wall time used in SIRIUS : 1.07 seconds Date and time (Linux) : Sun Jan 26 08:40:45 2020 Host name : nazare088.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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster MP2 energy : -113.0660051431357971 Iter. 1: Coupled cluster CC2 energy : -113.0586584131832097 Iter. 2: Coupled cluster CC2 energy : -113.0950636367626601 Iter. 3: Coupled cluster CC2 energy : -113.1409286240799190 Iter. 4: Coupled cluster CC2 energy : -113.1441301827418613 Iter. 5: Coupled cluster CC2 energy : -113.1402793064940653 Iter. 6: Coupled cluster CC2 energy : -113.1425592962451958 Iter. 7: Coupled cluster CC2 energy : -113.1421980366053219 Iter. 8: Coupled cluster CC2 energy : -113.1422735040011673 Iter. 9: Coupled cluster CC2 energy : -113.1422736118376093 Iter. 10: Coupled cluster CC2 energy : -113.1422360246135952 Iter. 11: Coupled cluster CC2 energy : -113.1422312314226275 Iter. 12: Coupled cluster CC2 energy : -113.1422125092638851 Iter. 13: Coupled cluster CC2 energy : -113.1422088154299246 Iter. 14: Coupled cluster CC2 energy : -113.1422075534150196 Iter. 15: Coupled cluster CC2 energy : -113.1422071279624930 Iter. 16: Coupled cluster CC2 energy : -113.1422070584988546 Iter. 17: Coupled cluster CC2 energy : -113.1422070632069676 CC2 energy converged to within 0.10D-07 is -113.142207063207 Final 2-norm of the CC vector function: 2.89907597D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5409598262 Total MP2 energy: -113.0660051431 Total CC2 energy: -113.1422070632 +--------------------------------------------+ ! 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: 118745 Converging for 1 roots. Start vector guessed from diagonal ... selected element no.307 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2001296193 5.4458039627 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.942077443901610 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6102 % Double Excitation Contribution : 9.3898 % ||T1||/||T2|| : 3.1064 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 | 276 | | -0.657050 | | 3 3 | 1 1 | 307 | | 0.656980 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.144521 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.072903 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.144494 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.072885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.190379 Printed all double excitations greater than 0.061285 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 1 roots. Start vector guessed from diagonal ... selected element no.307 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1432709360 3.8986004869 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.998936127159610 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5309 % Double Excitation Contribution (+/-): 1.6780 % / 0.7911 % ||T1||/||T2|| : 6.2850 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 | 276 | | 0.678698 | | 3 3 | 1 1 | 307 | | 0.678868 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.101055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.197515 Printed all double excitations greater than 0.031427 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 1 roots. Start vector guessed from diagonal ... selected element no.125 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2112392475 5.7481123232 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.930967815733808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6025 % Double Excitation Contribution : 8.3975 % ||T1||/||T2|| : 3.3028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.933983 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.066092 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.110762 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.075920 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.067496 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.131199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.191418 Printed all double excitations greater than 0.057957 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 1 roots. Start vector guessed from diagonal ... selected element no.125 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1693392849 4.6079563428 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.972867778324797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0081 % Double Excitation Contribution (+/-): 0.5773 % / 1.4147 % ||T1||/||T2|| : 7.0145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.199041 | | 2 1 | 1 5 | 125 | | 0.942809 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.041688 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.054255 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.040939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.197998 Printed all double excitations greater than 0.028227 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 1 roots. Start vector guessed from diagonal ... selected element no.125 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2112392475 5.7481123232 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.930967815733808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6025 % Double Excitation Contribution : 8.3975 % ||T1||/||T2|| : 3.3028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.933983 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.066092 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.131199 | | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.067496 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.075920 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.110762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.191418 Printed all double excitations greater than 0.057957 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 1 roots. Start vector guessed from diagonal ... selected element no.125 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1693392849 4.6079563428 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.972867778324797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0081 % Double Excitation Contribution (+/-): 0.5773 % / 1.4147 % ||T1||/||T2|| : 7.0145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.199041 | | 3 1 | 1 5 | 125 | | 0.942809 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.040939 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.054255 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.041688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.197998 Printed all double excitations greater than 0.028227 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 1 roots. Start vector guessed from diagonal ... selected element no.112 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1891425819 5.1468314678 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.953064481261393 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8009 % Double Excitation Contribution : 11.1991 % ||T1||/||T2|| : 2.8159 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 | 112 | | 0.650574 | | 3 2 | 1 1 | 81 | | -0.650550 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.128291 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.128306 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.128306 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.128291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.188468 Printed all double excitations greater than 0.066930 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 1 roots. Start vector guessed from diagonal ... selected element no.112 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1685550354 4.5866158280 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.973652027836266 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0342 % Double Excitation Contribution (+/-): 0.4922 % / 2.4736 % ||T1||/||T2|| : 5.7199 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 | 112 | | 0.679338 | | 3 2 | 1 1 | 81 | | 0.679677 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.056208 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.056175 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.061187 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.061220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.197012 Printed all double excitations greater than 0.034443 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -113.1422070632069676 Iter. 1: Coupled cluster CCSD energy : -112.9621071528061265 Iter. 2: Coupled cluster CCSD energy : -113.0299336954688130 Iter. 3: Coupled cluster CCSD energy : -113.0499242895283771 Iter. 4: Coupled cluster CCSD energy : -113.0479319117181092 Iter. 5: Coupled cluster CCSD energy : -113.0459811953909650 Iter. 6: Coupled cluster CCSD energy : -113.0452559566932678 Iter. 7: Coupled cluster CCSD energy : -113.0447774259067018 Iter. 8: Coupled cluster CCSD energy : -113.0447461815215746 Iter. 9: Coupled cluster CCSD energy : -113.0447383343807246 Iter. 10: Coupled cluster CCSD energy : -113.0447378994032306 Iter. 11: Coupled cluster CCSD energy : -113.0447312606824966 Iter. 12: Coupled cluster CCSD energy : -113.0447324768322801 Iter. 13: Coupled cluster CCSD energy : -113.0447309611072200 Iter. 14: Coupled cluster CCSD energy : -113.0447306645996974 Iter. 15: Coupled cluster CCSD energy : -113.0447305774191733 Iter. 16: Coupled cluster CCSD energy : -113.0447306636127678 Iter. 17: Coupled cluster CCSD energy : -113.0447306409347448 Iter. 18: Coupled cluster CCSD energy : -113.0447306484392840 CCSD energy converged to within 0.10D-07 is -113.044730648439 Final 2-norm of the CC vector function: 8.20207421D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5409598262 Total RSTAR energy: -113.1422070632 Total CCSD energy: -113.0447306484 +--------------------------------------------+ ! 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: 118745 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 0.1369220289 3.7258379351 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.907808619542664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3310 % Double Excitation Contribution : 8.6690 % ||T1||/||T2|| : 3.2458 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 | 276 | | -0.661348 | | 3 3 | 1 1 | 307 | | 0.661358 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.140939 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.140932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.191135 Printed all double excitations greater than 0.058886 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 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 0.0889235483 2.4197328384 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.955807100129718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2455 % Double Excitation Contribution (+/-): 0.8995 % / 0.8550 % ||T1||/||T2|| : 7.4831 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 | 276 | | 0.681623 | | 3 3 | 1 1 | 307 | | 0.681735 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.066601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.198238 Printed all double excitations greater than 0.026491 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 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 0.1746092790 4.7513601787 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.870121369394028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1299 % Double Excitation Contribution : 6.8701 % ||T1||/||T2|| : 3.6818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.939854 | | 2 1 | 2 5 | 126 | | -0.193887 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.064059 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.057242 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.109989 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.064326 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.076542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.193008 Printed all double excitations greater than 0.052422 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 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 0.1296521195 3.5280136361 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.915078528983813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4856 % Double Excitation Contribution (+/-): 0.2517 % / 1.2627 % ||T1||/||T2|| : 8.0643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.950437 | | 2 1 | 2 5 | 126 | | -0.208844 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.036153 | | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.045624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198480 Printed all double excitations greater than 0.024612 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 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 0.1746092790 4.7513601787 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.870121369394013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1299 % Double Excitation Contribution : 6.8701 % ||T1||/||T2|| : 3.6818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.939854 | | 3 1 | 2 5 | 126 | | -0.193887 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.064059 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.076542 | | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.064326 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.109989 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.057242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.193008 Printed all double excitations greater than 0.052422 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 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 0.1296521195 3.5280136361 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.915078528983813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4856 % Double Excitation Contribution (+/-): 0.2517 % / 1.2627 % ||T1||/||T2|| : 8.0643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.950437 | | 3 1 | 2 5 | 126 | | -0.208844 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.045624 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.036153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198480 Printed all double excitations greater than 0.024612 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 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 0.1339681485 3.6454587599 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.910762499969564 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5862 % Double Excitation Contribution : 9.4138 % ||T1||/||T2|| : 3.1020 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 | 112 | | 0.658716 | | 3 2 | 1 1 | 81 | | -0.658664 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.116372 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.116382 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.116383 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.116371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.190354 Printed all double excitations greater than 0.061364 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 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 0.1142206729 3.1081026155 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.930509975521616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7844 % Double Excitation Contribution (+/-): 0.2885 % / 1.9272 % ||T1||/||T2|| : 6.6433 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 | 112 | | 0.683395 | | 3 2 | 1 1 | 81 | | 0.683683 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.041525 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.041504 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.052850 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.052879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.197772 Printed all double excitations greater than 0.029770 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -113.0447306484392840 Iter. 1: Coupled cluster CC3 energy : -113.1125909283195057 Iter. 2: Coupled cluster CC3 energy : -113.1036325263771403 Iter. 3: Coupled cluster CC3 energy : -113.1101118192432864 Iter. 4: Coupled cluster CC3 energy : -113.1138884807013483 Iter. 5: Coupled cluster CC3 energy : -113.1136660014632014 Iter. 6: Coupled cluster CC3 energy : -113.1138373931929664 Iter. 7: Coupled cluster CC3 energy : -113.1139008560450492 Iter. 8: Coupled cluster CC3 energy : -113.1139054536804309 Iter. 9: Coupled cluster CC3 energy : -113.1139059218405407 Iter. 10: Coupled cluster CC3 energy : -113.1139058222109668 Iter. 11: Coupled cluster CC3 energy : -113.1139067247498531 Iter. 12: Coupled cluster CC3 energy : -113.1139078047245192 Iter. 13: Coupled cluster CC3 energy : -113.1139079198680122 Iter. 14: Coupled cluster CC3 energy : -113.1139081316392492 Iter. 15: Coupled cluster CC3 energy : -113.1139081519027201 Iter. 16: Coupled cluster CC3 energy : -113.1139081533640081 CC3 energy converged to within 0.10D-07 is -113.113908153364 Final 2-norm of the CC vector function: 8.99301981D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5409598262 Total RSTAR energy: -113.0447306484 Total CC3 energy: -113.1139081534 +--------------------------------------------+ ! 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: 118745 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= 0.136922 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1625305694 4.4226817695 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.951377583975429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5476 % Double Excitation Contribution : 13.4524 % ||T1||/||T2|| : 2.5365 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 | 276 | | -0.643820 | | 3 3 | 1 1 | 307 | | 0.643821 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.188689 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.090995 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.188689 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.090995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.186062 Printed all double excitations greater than 0.073355 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162531 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162202 4.413753 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162204 4.413808 Converged root to diff. -0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.951703684153657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3635 % Double Excitation Contribution : 13.6365 % ||T1||/||T2|| : 2.5166 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 | 276 | | -0.643099 | | 3 3 | 1 1 | 307 | | 0.643099 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.190496 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.091960 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.190496 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.091960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.185864 Printed all double excitations greater than 0.073855 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 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= 0.088924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1207446896 3.2856301394 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.993163463788250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1329 % Double Excitation Contribution (+/-): 1.8518 % / 1.0153 % ||T1||/||T2|| : 5.8205 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 | 276 | | 0.677678 | | 3 3 | 1 1 | 307 | | 0.677746 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.106738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.197112 Printed all double excitations greater than 0.033865 Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120815 3.287540 Converged root to diff. -0.000070 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.993093273100101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0614 % Double Excitation Contribution (+/-): 1.9220 % / 1.0166 % ||T1||/||T2|| : 5.7471 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 | 276 | | 0.677404 | | 3 3 | 1 1 | 307 | | 0.677456 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.109403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.197039 Printed all double excitations greater than 0.034285 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 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= 0.174609 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1884616016 5.1283010490 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.925446551800093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2663 % Double Excitation Contribution : 9.7337 % ||T1||/||T2|| : 3.0453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.929636 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.071678 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.087180 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.131666 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.068986 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.111446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.190017 Printed all double excitations greater than 0.062398 Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.188462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188342 5.125039 Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.188342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188343 5.125073 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.925565186352330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2046 % Double Excitation Contribution : 9.7954 % ||T1||/||T2|| : 3.0346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.929331 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.071716 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.087645 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.132371 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.069750 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.111943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.189952 Printed all double excitations greater than 0.062595 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 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= 0.129652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1429002590 3.8885138501 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.971007894409880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6035 % Double Excitation Contribution (+/-): 0.4132 % / 1.9833 % ||T1||/||T2|| : 6.3819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.208987 | | 2 1 | 1 5 | 125 | | 0.940826 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.041509 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.059406 | | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.055161 | | 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.040331 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.035691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.197589 Printed all double excitations greater than 0.030961 Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.142900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142771 3.885000 Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.142771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142772 3.885017 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.971136411324593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5920 % Double Excitation Contribution (+/-): 0.4152 % / 1.9928 % ||T1||/||T2|| : 6.3662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.209335 | | 2 1 | 1 5 | 125 | | 0.940716 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.041688 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.059620 | | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.055408 | | 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.040415 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.035802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.197577 Printed all double excitations greater than 0.031035 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 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= 0.174609 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1884616016 5.1283010490 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.925446551800093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2663 % Double Excitation Contribution : 9.7337 % ||T1||/||T2|| : 3.0453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.929636 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.071678 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.111446 | | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.068986 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.131666 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.087180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.190017 Printed all double excitations greater than 0.062398 Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.188462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188342 5.125039 Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.188342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188343 5.125073 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.925565186352330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2046 % Double Excitation Contribution : 9.7954 % ||T1||/||T2|| : 3.0346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.929331 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.071716 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.111943 | | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.069750 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.132371 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.087645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.189952 Printed all double excitations greater than 0.062595 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 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= 0.129652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1429002590 3.8885138501 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.971007894409880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6035 % Double Excitation Contribution (+/-): 0.4132 % / 1.9833 % ||T1||/||T2|| : 6.3819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.208987 | | 3 1 | 1 5 | 125 | | 0.940826 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.055161 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.059406 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.035691 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.041509 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.040331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.197589 Printed all double excitations greater than 0.030961 Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.142900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142771 3.885000 Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.142771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142772 3.885017 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.971136411324593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5920 % Double Excitation Contribution (+/-): 0.4152 % / 1.9928 % ||T1||/||T2|| : 6.3662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.209335 | | 3 1 | 1 5 | 125 | | 0.940716 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.055408 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.059620 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.035802 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.041688 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.040415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.197577 Printed all double excitations greater than 0.031035 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 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= 0.133968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1597008780 4.3456819499 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.954207275364226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6939 % Double Excitation Contribution : 16.3061 % ||T1||/||T2|| : 2.2655 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 | 112 | | 0.633083 | | 3 2 | 1 1 | 81 | | -0.633035 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.165117 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.165130 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.165131 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.165116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.182969 Printed all double excitations greater than 0.080762 Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.159701 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159464 4.339236 Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.159464 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159468 4.339335 Converged root to diff. -0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.954440536889294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4136 % Double Excitation Contribution : 16.5864 % ||T1||/||T2|| : 2.2426 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 | 112 | | 0.631988 | | 3 2 | 1 1 | 81 | | -0.631942 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.166951 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.166964 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.166964 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.166950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.182662 Printed all double excitations greater than 0.081453 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 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= 0.114221 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1438912398 3.9154798099 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.970016913590996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1322 % Double Excitation Contribution (+/-): 0.3092 % / 3.5586 % ||T1||/||T2|| : 4.9854 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 | 112 | | 0.677634 | | 3 2 | 1 1 | 81 | | 0.677864 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.063031 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.063006 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.080827 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.080860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.196094 Printed all double excitations greater than 0.039333 Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143791 3.912749 Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143790 3.912721 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.970118287377531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0409 % Double Excitation Contribution (+/-): 0.3098 % / 3.6493 % ||T1||/||T2|| : 4.9253 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 | 112 | | 0.677292 | | 3 2 | 1 1 | 81 | | 0.677496 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.064309 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.064287 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.082146 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.082176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.196001 Printed all double excitations greater than 0.039795 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.5409598262 Total MP2 energy: -113.0660051431 Total CC2 energy: -113.1422070632 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2001296 | 5.44580 | 43923.374 | 90.61 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1432709 | 3.89860 | 31444.336 | 97.53 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2112392 | 5.74811 | 46361.656 | 91.60 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1693393 | 4.60796 | 37165.677 | 98.01 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2112392 | 5.74811 | 46361.656 | 91.60 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1693393 | 4.60796 | 37165.677 | 98.01 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1891426 | 5.14683 | 41511.998 | 88.80 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1685550 | 4.58662 | 36993.554 | 97.03 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.9420774439 1 ^3A1 -112.9989361272 1 ^1B1 -112.9309678157 1 ^3B1 -112.9728677783 1 ^1B2 -112.9309678157 1 ^3B2 -112.9728677783 1 ^1A2 -112.9530644813 1 ^3A2 -112.9736520278 Total SCF energy: -112.5409598262 Total RSTAR energy: -113.1422070632 Total CCSD energy: -113.0447306484 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1369220 | 3.72584 | 30050.912 | 91.33 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0889235 | 2.41973 | 19516.463 | 98.25 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1746093 | 4.75136 | 38322.307 | 93.13 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1296521 | 3.52801 | 28455.351 | 98.49 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1746093 | 4.75136 | 38322.307 | 93.13 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1296521 | 3.52801 | 28455.351 | 98.49 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1339681 | 3.64546 | 29402.610 | 90.59 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1142207 | 3.10810 | 25068.540 | 97.78 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.9078086195 1 ^3A1 -112.9558071001 1 ^1B1 -112.8701213694 1 ^3B1 -112.9150785290 1 ^1B2 -112.8701213694 1 ^3B2 -112.9150785290 1 ^1A2 -112.9107625000 1 ^3A2 -112.9305099755 Total SCF energy: -112.5409598262 Total RSTAR energy: -113.0447306484 Total CC3 energy: -113.1139081534 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1622045 | 4.41381 | 35599.766 | 86.36 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1208149 | 3.28754 | 26515.801 | 97.06 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1883430 | 5.12507 | 41336.503 | 90.20 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1427717 | 3.88502 | 31334.775 | 97.59 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1883430 | 5.12507 | 41336.503 | 90.20 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1427717 | 3.88502 | 31334.775 | 97.59 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1594676 | 4.33933 | 34999.096 | 83.41 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1437899 | 3.91272 | 31558.228 | 96.04 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.9517036842 1 ^3A1 -112.9930932731 1 ^1B1 -112.9255651864 1 ^3B1 -112.9711364113 1 ^1B2 -112.9255651864 1 ^3B2 -112.9711364113 1 ^1A2 -112.9544405369 1 ^3A2 -112.9701182874 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 23837.151 6006.336 Date and time (Linux) : Sun Jan 26 10:20:52 2020 Host name : nazare088.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 6 hours 37 minutes 25 seconds Total wall time used in DALTON: 1 hour 40 minutes 9 seconds Date and time (Linux) : Sun Jan 26 10:20:52 2020 Host name : nazare088.cluster