************************************************************************ *************** 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 08:40:45 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 3.100 ******************************************************************* *********** 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 1.32881275 Isotope 1 6 : 0.00000000 0.00000000 -1.77118725 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 -1.7711872495 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.3288127505 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 : 1.640449 0.000000 Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.640449 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 18.450566 0.000000 1.000000 0.000000 IC 18.450566 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 27390.98 MHz ( 0.913665 cm-1) @ Nuclear repulsion energy : 15.483870967742 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 0.00337851 0.00858731 0.02864417 Time used in DERHAM is 0.13 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673136 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.60 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 -20.681689 -11.339496 -1.379495 -0.803170 -0.528561 -0.272488 Huckel EWMO eigenvalues for symmetry : 2 -0.649012 -0.374088 Huckel EWMO eigenvalues for symmetry : 3 -0.649012 -0.374088 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Sun Jan 26 08:40:46 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 1.19 seconds WALL time used in FORMSUP is 0.61 seconds @ 1 -112.252831148 2.21D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 1.994816 @ MULPOP C 1.02; O -1.02; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.204107315 2.48D+00 4.87D-02 5 1 1 0 Virial theorem: -V/T = 2.024613 @ MULPOP C -0.34; O 0.34; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -112.498125465 2.58D-01 -2.94D-01 5 1 1 0 Virial theorem: -V/T = 2.009993 @ MULPOP C 0.34; O -0.34; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -112.505135416 1.05D-01 -7.01D-03 5 1 1 0 Virial theorem: -V/T = 2.008668 @ MULPOP C 0.45; O -0.45; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -112.507295464 6.59D-02 -2.16D-03 5 1 1 0 Virial theorem: -V/T = 2.008666 @ MULPOP C 0.45; O -0.45; 5 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 6 -112.509342860 3.07D-02 -2.05D-03 5 1 1 0 Virial theorem: -V/T = 2.008584 @ MULPOP C 0.45; O -0.45; 6 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 7 -112.509966734 5.57D-03 -6.24D-04 5 1 1 0 Virial theorem: -V/T = 2.008324 @ MULPOP C 0.45; O -0.45; ----------------------------------------------------------------------------- @ 8 -112.509978680 1.10D-03 -1.19D-05 5 1 1 0 Virial theorem: -V/T = 2.008308 @ MULPOP C 0.45; O -0.45; ----------------------------------------------------------------------------- @ 9 -112.509978869 3.76D-04 -1.90D-07 5 1 1 0 Virial theorem: -V/T = 2.008295 @ MULPOP C 0.45; O -0.45; ----------------------------------------------------------------------------- @ 10 -112.509978879 3.25D-05 -9.99D-09 5 1 1 0 Virial theorem: -V/T = 2.008292 @ MULPOP C 0.45; O -0.45; ----------------------------------------------------------------------------- @ 11 -112.509978879 1.29D-05 -1.48D-10 5 1 1 0 Virial theorem: -V/T = 2.008292 @ MULPOP C 0.45; O -0.45; ----------------------------------------------------------------------------- @ 12 -112.509978879 3.81D-06 -1.98D-11 5 1 1 0 Virial theorem: -V/T = 2.008292 @ MULPOP C 0.45; O -0.45; ----------------------------------------------------------------------------- @ 13 -112.509978879 7.16D-07 -9.66D-13 5 1 1 0 @ *** DIIS converged in 13 iterations ! @ Converged SCF energy, gradient: -112.509978879387 7.16D-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 -20.63848903 -11.52734932 -1.26175761 -0.80670892 -0.51982242 0.16151397 0.18413552 0.31690450 0.47234220 0.54302105 0.70805838 0.77960335 0.85193364 1.17850083 1.27472362 1.56537582 1.67833108 1.86183673 1.94378217 1.96827176 2.05444180 2.29034654 2.43839206 3.33587804 3.52042849 2 B1 -0.48936169 -0.00870156 0.27369504 0.56669670 0.67489255 0.95352835 1.47560578 1.75375495 1.82180442 1.96813228 2.23374579 2.43340410 3.45853141 3.72886419 3.89584397 4.16055894 4.56239481 5.01026260 5.84994015 6.09173020 6.13815167 3 B2 -0.48936169 -0.00870156 0.27369504 0.56669670 0.67489255 0.95352835 1.47560578 1.75375495 1.82180442 1.96813228 2.23374579 2.43340410 3.45853141 3.72886419 3.89584397 4.16055894 4.56239481 5.01026260 5.84994015 6.09173020 6.13815167 4 A2 0.54302105 1.27472362 1.67833108 1.94378217 3.52042849 3.75551027 4.18991824 4.97421107 5.22283036 6.19057965 7.32046301 9.36362953 9.44523915 11.59118500 12.15880587 21.38512078 E(LUMO) : -0.00870156 au (symmetry 2) - E(HOMO) : -0.48936169 au (symmetry 2) ------------------------------------------ gap : 0.48066012 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.942 1.052 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.509978879387 @ Nuclear repulsion: 15.483870967742 @ Electronic energy: -127.993849847129 @ Final gradient norm: 0.000000715747 Date and time (Linux) : Sun Jan 26 08:40:47 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 0.0001 1.0020 -0.0039 -0.0033 0.0022 0.0042 0.0105 2 C :s 0.0002 0.0050 0.2535 0.9318 0.2423 -0.3699 -0.1805 3 C :s 0.0008 0.0060 -0.0029 0.0174 -0.0212 -0.4589 -1.2897 4 C :s -0.0022 -0.0147 -0.0101 0.0216 0.0388 -0.1651 -0.0759 5 C :s -0.0001 -0.0054 -0.0303 -0.1116 0.1418 1.1988 6.1423 6 C :pz 0.0002 0.0162 0.1387 -0.0692 -0.7173 -0.3582 0.3083 7 C :pz 0.0002 -0.0090 0.0058 0.0066 0.0032 -0.2481 -0.1155 8 C :pz -0.0018 -0.0091 -0.0400 -0.0077 0.0323 1.0978 0.6426 9 C :pz -0.0001 -0.0038 -0.0225 -0.0058 0.0869 -1.4720 0.5713 10 C :dxx -0.0001 -0.0008 0.0002 0.0025 0.0022 0.0108 0.0213 11 C :dyy -0.0001 -0.0008 0.0002 0.0025 0.0022 0.0108 0.0213 12 C :dzz 0.0002 -0.0015 0.0022 0.0043 -0.0008 -0.0012 0.0222 13 C :dxx 0.0007 0.0038 -0.0075 -0.0075 -0.0014 -0.1370 -0.2608 14 C :dyy 0.0007 0.0038 -0.0075 -0.0075 -0.0014 -0.1370 -0.2608 15 C :dzz -0.0009 0.0074 0.0061 -0.0102 -0.0230 -0.0122 -0.3074 16 C :dxx 0.0001 0.0014 -0.0047 0.0049 -0.0097 -0.2983 -0.8991 17 C :dyy 0.0001 0.0014 -0.0047 0.0049 -0.0097 -0.2983 -0.8991 18 C :dzz -0.0003 0.0016 0.0034 0.0063 -0.0149 -0.4499 -0.7842 22 C :fxxz 0.0002 0.0004 0.0021 0.0004 -0.0014 -0.1238 -0.0560 23 C :fyyz 0.0002 0.0004 0.0021 0.0004 -0.0014 -0.1238 -0.0560 24 C :fzzz -0.0000 0.0007 0.0046 0.0009 -0.0001 -0.1386 -0.0410 26 C :g500 -0.0001 -0.0005 0.0008 0.0015 0.0003 0.0094 0.0100 27 C :g500 0.0000 -0.0009 0.0002 0.0018 0.0009 0.0021 0.0111 29 C :g500 0.0000 -0.0009 0.0002 0.0018 0.0009 0.0021 0.0111 31 O :s 1.0016 0.0000 -0.0072 -0.0001 0.0022 0.0134 -0.0129 32 O :s 0.0055 0.0004 0.8899 -0.3284 0.1501 0.2615 -0.2335 33 O :s 0.0003 -0.0000 0.0052 -0.0062 -0.0003 -0.1342 0.1493 34 O :s -0.0032 -0.0005 -0.0092 -0.0001 -0.0008 -0.2566 0.2779 35 O :s -0.0020 -0.0005 -0.0171 -0.0465 0.0822 1.9654 -2.0403 36 O :pz -0.0092 -0.0001 -0.0506 -0.2816 0.6061 -0.4351 0.1443 37 O :pz 0.0062 -0.0012 0.0033 0.0051 0.0003 -0.0756 0.1287 38 O :pz 0.0009 0.0043 -0.0191 -0.0010 -0.0273 0.3253 -0.5222 39 O :pz 0.0019 0.0003 0.0065 0.0123 0.0285 -0.7419 0.6372 43 O :dxx 0.0023 -0.0000 -0.0040 0.0000 0.0007 -0.0072 0.0104 44 O :dyy 0.0023 -0.0000 -0.0040 0.0000 0.0007 -0.0072 0.0104 45 O :dzz 0.0006 0.0002 -0.0003 0.0026 -0.0043 -0.0147 0.0144 46 O :dxx 0.0002 -0.0000 0.0023 -0.0028 -0.0004 -0.1600 0.1784 47 O :dyy 0.0002 -0.0000 0.0023 -0.0028 -0.0004 -0.1600 0.1784 48 O :dzz 0.0009 -0.0007 0.0077 0.0090 -0.0208 -0.0999 0.1050 52 O :fxxz 0.0003 -0.0005 0.0022 0.0012 0.0018 -0.0372 0.0560 53 O :fyyz 0.0003 -0.0005 0.0022 0.0012 0.0018 -0.0372 0.0560 54 O :fzzz 0.0002 -0.0004 0.0005 -0.0012 0.0062 -0.0442 0.0688 Orbital 8 9 10 11 12 13 14 1 C :s -0.0019 0.0122 -0.0000 0.0167 0.0587 0.0260 0.0347 2 C :s -0.2618 0.0468 -0.0000 0.1664 0.8373 0.2550 0.2503 3 C :s -0.1617 0.2907 0.0000 -0.2853 -3.2778 -1.0487 -1.1346 4 C :s -0.3454 -1.4578 -0.0000 -0.2504 2.8827 1.4109 0.8180 5 C :s 2.0074 0.1636 -0.0000 -2.1446 8.2582 -0.4765 -0.2565 6 C :pz -0.7437 0.0303 -0.0000 0.0390 -0.0554 -0.8749 0.7030 7 C :pz 0.7044 0.6466 0.0000 0.8276 -0.1164 -1.1259 4.2629 8 C :pz -3.1577 -3.1180 0.0000 -4.0174 0.7247 4.6972 -17.9001 9 C :pz 2.3048 -0.0107 0.0000 -1.4288 1.0038 -2.1245 -0.2494 10 C :dxx -0.0147 0.0054 0.2001 -0.0263 0.0126 0.1050 0.1049 11 C :dyy -0.0147 0.0054 -0.2001 -0.0263 0.0126 0.1050 0.1049 12 C :dzz 0.0239 -0.0447 0.0000 0.0474 0.1191 -0.1643 -0.2352 13 C :dxx 0.0495 -0.0007 -1.0330 0.0891 -0.4834 -0.6846 -0.7483 14 C :dyy 0.0495 -0.0007 1.0330 0.0891 -0.4834 -0.6846 -0.7483 15 C :dzz -0.1543 0.2524 0.0000 -0.2541 -1.0387 0.7128 1.0964 16 C :dxx -0.2557 0.0752 0.6504 -0.2330 -2.1178 -0.0684 -0.2287 17 C :dyy -0.2557 0.0752 -0.6504 -0.2330 -2.1178 -0.0684 -0.2287 18 C :dzz 0.0908 -0.7844 0.0000 -0.5462 -1.3869 -1.6421 -2.3067 19 C :fxxz 0.0182 0.0099 0.0003 0.0174 -0.0045 -0.0320 0.0822 20 C :fyyz 0.0182 0.0099 -0.0003 0.0174 -0.0045 -0.0320 0.0822 21 C :fzzz 0.0166 0.0165 0.0000 0.0180 -0.0065 -0.0227 0.0812 22 C :fxxz 0.3222 0.3014 0.0010 0.3607 -0.0685 -0.5276 1.8108 23 C :fyyz 0.3222 0.3014 -0.0010 0.3607 -0.0685 -0.5276 1.8108 24 C :fzzz 0.3551 0.1903 -0.0000 0.3060 -0.0396 -0.5777 1.8462 25 C :g500 -0.0069 0.0046 0.0963 -0.0133 -0.0051 0.0461 0.0492 26 C :g500 -0.0138 0.0091 -0.0000 -0.0267 -0.0103 0.0922 0.0984 27 C :g500 0.0032 -0.0109 0.0959 0.0126 0.0375 -0.0317 -0.0630 28 C :g500 -0.0069 0.0046 -0.0963 -0.0133 -0.0051 0.0461 0.0492 29 C :g500 0.0032 -0.0109 -0.0959 0.0126 0.0375 -0.0317 -0.0630 30 C :g500 0.0135 -0.0270 0.0000 0.0147 0.0477 -0.0819 -0.1117 31 O :s -0.0248 -0.0599 0.0000 0.1139 -0.0375 0.0382 0.0092 32 O :s 0.0070 -0.0314 0.0000 0.1543 -0.0350 0.1244 0.0407 33 O :s 0.2884 0.5890 0.0000 -1.3075 0.5060 -0.4914 -0.1699 34 O :s 0.4317 -0.0067 0.0000 -1.7840 0.7355 -0.8572 -0.9990 35 O :s -2.9807 -0.7691 -0.0000 11.0712 -4.6031 6.0732 7.1076 36 O :pz -0.4651 0.3553 0.0000 0.2886 0.1129 -0.3535 -0.3266 37 O :pz 0.0143 -0.4041 -0.0000 -0.6779 -0.0689 0.4500 0.6074 38 O :pz -0.0694 1.8160 0.0000 2.6855 0.2532 -1.6994 -2.2162 39 O :pz 0.3399 -2.1916 0.0000 -3.4248 0.4395 -0.7571 -2.2443 40 O :dxx 0.0110 0.0215 0.0036 -0.0446 0.0148 -0.0149 -0.0041 41 O :dyy 0.0110 0.0215 -0.0036 -0.0446 0.0148 -0.0149 -0.0041 42 O :dzz 0.0071 0.0227 0.0000 -0.0468 0.0166 -0.0150 -0.0056 43 O :dxx 0.0208 0.0509 -0.0085 -0.0832 0.0344 -0.0298 -0.0059 44 O :dyy 0.0208 0.0509 0.0085 -0.0832 0.0344 -0.0298 -0.0059 45 O :dzz 0.0211 0.0208 0.0000 -0.1078 0.0462 -0.0529 -0.0330 46 O :dxx 0.3046 0.3556 0.0214 -1.3116 0.5041 -0.5283 -0.3492 47 O :dyy 0.3046 0.3556 -0.0214 -1.3116 0.5041 -0.5283 -0.3492 48 O :dzz 0.2054 0.6613 0.0000 -1.1089 0.4350 -0.4231 -0.2850 49 O :fxxz 0.0012 -0.0166 -0.0008 -0.0141 0.0009 0.0046 0.0061 50 O :fyyz 0.0012 -0.0166 0.0008 -0.0141 0.0009 0.0046 0.0061 51 O :fzzz 0.0001 -0.0108 -0.0000 -0.0100 -0.0020 0.0063 0.0061 52 O :fxxz 0.0027 -0.2086 0.0013 -0.2831 -0.0271 0.1745 0.2091 53 O :fyyz 0.0027 -0.2086 -0.0013 -0.2831 -0.0271 0.1745 0.2091 54 O :fzzz 0.0160 -0.2415 -0.0000 -0.3061 -0.0118 0.1658 0.2229 55 O :g500 0.0036 0.0076 0.0009 -0.0143 0.0055 -0.0054 -0.0006 56 O :g500 0.0072 0.0152 -0.0000 -0.0286 0.0111 -0.0109 -0.0011 57 O :g500 0.0061 0.0107 0.0013 -0.0329 0.0112 -0.0108 -0.0096 58 O :g500 0.0036 0.0076 -0.0009 -0.0143 0.0055 -0.0054 -0.0006 59 O :g500 0.0061 0.0107 -0.0013 -0.0329 0.0112 -0.0108 -0.0096 60 O :g500 0.0025 0.0062 0.0000 -0.0168 0.0050 -0.0048 -0.0031 Orbital 15 10 C :dxx 0.0191 11 C :dyy -0.0191 13 C :dxx -0.0924 14 C :dyy 0.0924 16 C :dxx 0.1398 17 C :dyy -0.1398 19 C :fxxz 0.0123 20 C :fyyz -0.0123 22 C :fxxz -0.1046 23 C :fyyz 0.1046 40 O :dxx -0.0405 41 O :dyy 0.0405 43 O :dxx 0.1275 44 O :dyy -0.1275 46 O :dxx -0.5075 47 O :dyy 0.5075 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.3021 -0.8006 0.5316 0.1297 0.0344 -1.2269 0.0778 2 C :px -0.0032 -0.0682 -1.0296 0.1245 -0.0932 -2.8906 -0.4977 3 C :px 0.0365 0.3521 4.7451 -0.6088 0.4284 12.2528 2.0233 4 C :px -0.0127 -0.3481 -2.0134 -0.3916 -0.7034 -1.3108 0.0395 5 C :dxz -0.0032 0.0053 0.0163 0.1348 -0.3864 0.0184 0.4495 6 C :dxz -0.0148 -0.0182 -0.0723 -0.6787 1.9837 -0.1132 -2.7081 7 C :dxz -0.0310 0.0263 0.0360 0.3592 -1.5492 0.0268 1.1591 8 C :fxxx -0.0005 -0.0029 -0.0263 0.0036 -0.0027 -0.0656 -0.0124 9 C :fxyy -0.0005 -0.0029 -0.0263 0.0036 -0.0027 -0.0656 -0.0124 10 C :fxzz -0.0010 -0.0015 -0.0268 0.0078 0.0013 -0.0616 -0.0012 11 C :fxxx -0.0033 -0.0395 -0.4868 0.0710 -0.0392 -1.3182 -0.1809 12 C :fxyy -0.0033 -0.0395 -0.4868 0.0710 -0.0392 -1.3182 -0.1809 13 C :fxzz -0.0098 -0.0338 -0.4879 0.0536 -0.0611 -1.3331 -0.3341 14 C :g500 0.0001 0.0023 0.0073 0.0648 -0.1823 0.0104 0.2233 15 C :g500 0.0001 0.0023 0.0073 0.0648 -0.1823 0.0104 0.2233 16 C :g500 -0.0006 0.0022 0.0074 0.0637 -0.1844 0.0098 0.2371 17 O :px -0.8521 0.3989 0.0118 -0.6694 -0.0976 -0.1377 0.1860 18 O :px -0.0017 0.0576 0.0395 1.2280 0.4973 0.1411 0.2230 19 O :px 0.0383 -0.2282 -0.1404 -4.6998 -1.8899 -0.5396 -0.7904 20 O :px -0.0570 0.1798 0.1491 1.8671 1.4683 0.2364 -0.6668 21 O :dxz 0.0023 0.0007 -0.0025 0.0006 0.0062 -0.0034 0.0558 22 O :dxz 0.0036 0.0037 0.0045 0.0017 0.0100 0.0044 -0.1310 23 O :dxz 0.0191 0.0080 -0.0065 0.0018 -0.0374 0.0024 1.0382 24 O :fxxx -0.0005 0.0011 0.0001 0.0202 0.0084 0.0014 0.0038 25 O :fxyy -0.0005 0.0011 0.0001 0.0202 0.0084 0.0014 0.0038 26 O :fxzz -0.0010 0.0011 0.0005 0.0191 0.0052 0.0012 0.0022 27 O :fxxx -0.0039 0.0257 0.0132 0.5179 0.2058 0.0527 0.0943 28 O :fxyy -0.0039 0.0257 0.0132 0.5179 0.2058 0.0527 0.0943 29 O :fxzz -0.0078 0.0250 0.0176 0.5230 0.2121 0.0580 0.1043 Orbital 8 9 10 11 1 C :px -0.0200 0.0000 -0.0724 1.0310 2 C :px 0.1894 -0.0000 -0.0407 -2.5388 3 C :px -0.9089 -0.0000 -0.0324 11.7412 4 C :px 0.0295 -0.0000 -0.4532 -1.3389 5 C :dxz 0.9038 0.0000 -0.5484 -0.0212 6 C :dxz -5.4901 -0.0000 3.4085 0.1723 7 C :dxz 0.8859 0.0000 -0.9294 -0.0497 8 C :fxxx 0.0075 -0.0228 -0.0020 -0.0961 9 C :fxyy 0.0075 0.0685 -0.0020 -0.0961 10 C :fxzz 0.0024 -0.0000 0.0362 -0.1013 11 C :fxxx 0.0930 0.2151 0.0970 -1.7000 12 C :fxyy 0.0930 -0.6453 0.0970 -1.7000 13 C :fxzz 0.1568 0.0000 -0.2220 -1.6594 14 C :g500 0.4661 0.0003 -0.2787 -0.0121 15 C :g500 0.4661 -0.0008 -0.2787 -0.0121 16 C :g500 0.4658 -0.0000 -0.2822 -0.0147 17 O :px 0.3310 -0.0000 0.5424 0.0712 18 O :px 1.7733 -0.0000 3.3282 0.4646 19 O :px -6.5708 0.0000 -12.2538 -1.6793 20 O :px 0.6009 -0.0000 1.7202 0.2450 21 O :dxz -0.0356 0.0000 0.0072 -0.0059 22 O :dxz 0.1116 -0.0000 -0.0550 0.0384 23 O :dxz -0.5253 -0.0000 -0.2259 -0.0546 24 O :fxxx 0.0271 -0.0009 0.0535 0.0051 25 O :fxyy 0.0271 0.0026 0.0535 0.0051 26 O :fxzz 0.0316 0.0000 0.0453 0.0051 27 O :fxxx 0.7581 0.0067 1.3938 0.1817 28 O :fxyy 0.7581 -0.0200 1.3938 0.1817 29 O :fxzz 0.7280 0.0000 1.4523 0.1736 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.3021 -0.8006 0.5316 0.1297 0.0344 -1.2269 0.0778 2 C :py -0.0032 -0.0682 -1.0296 0.1245 -0.0932 -2.8906 -0.4977 3 C :py 0.0365 0.3521 4.7451 -0.6088 0.4284 12.2528 2.0233 4 C :py -0.0127 -0.3481 -2.0134 -0.3916 -0.7034 -1.3108 0.0395 5 C :dyz -0.0032 0.0053 0.0163 0.1348 -0.3864 0.0184 0.4495 6 C :dyz -0.0148 -0.0182 -0.0723 -0.6787 1.9837 -0.1132 -2.7081 7 C :dyz -0.0310 0.0263 0.0360 0.3592 -1.5492 0.0268 1.1591 8 C :fxxy -0.0005 -0.0029 -0.0263 0.0036 -0.0027 -0.0656 -0.0124 9 C :fyyy -0.0005 -0.0029 -0.0263 0.0036 -0.0027 -0.0656 -0.0124 10 C :fyzz -0.0010 -0.0015 -0.0268 0.0078 0.0013 -0.0616 -0.0012 11 C :fxxy -0.0033 -0.0395 -0.4868 0.0710 -0.0392 -1.3182 -0.1809 12 C :fyyy -0.0033 -0.0395 -0.4868 0.0710 -0.0392 -1.3182 -0.1809 13 C :fyzz -0.0098 -0.0338 -0.4879 0.0536 -0.0611 -1.3331 -0.3341 14 C :g500 0.0001 0.0023 0.0073 0.0648 -0.1823 0.0104 0.2233 15 C :g500 0.0001 0.0023 0.0073 0.0648 -0.1823 0.0104 0.2233 16 C :g500 -0.0006 0.0022 0.0074 0.0637 -0.1844 0.0098 0.2371 17 O :py -0.8521 0.3989 0.0118 -0.6694 -0.0976 -0.1377 0.1860 18 O :py -0.0017 0.0576 0.0395 1.2280 0.4973 0.1411 0.2230 19 O :py 0.0383 -0.2282 -0.1404 -4.6998 -1.8899 -0.5396 -0.7904 20 O :py -0.0570 0.1798 0.1491 1.8671 1.4683 0.2364 -0.6668 21 O :dyz 0.0023 0.0007 -0.0025 0.0006 0.0062 -0.0034 0.0558 22 O :dyz 0.0036 0.0037 0.0045 0.0017 0.0100 0.0044 -0.1310 23 O :dyz 0.0191 0.0080 -0.0065 0.0018 -0.0374 0.0024 1.0382 24 O :fxxy -0.0005 0.0011 0.0001 0.0202 0.0084 0.0014 0.0038 25 O :fyyy -0.0005 0.0011 0.0001 0.0202 0.0084 0.0014 0.0038 26 O :fyzz -0.0010 0.0011 0.0005 0.0191 0.0052 0.0012 0.0022 27 O :fxxy -0.0039 0.0257 0.0132 0.5179 0.2058 0.0527 0.0943 28 O :fyyy -0.0039 0.0257 0.0132 0.5179 0.2058 0.0527 0.0943 29 O :fyzz -0.0078 0.0250 0.0176 0.5230 0.2121 0.0580 0.1043 Orbital 8 9 10 11 1 C :py -0.0200 0.0000 -0.0724 1.0310 2 C :py 0.1894 -0.0000 -0.0407 -2.5388 3 C :py -0.9089 0.0000 -0.0324 11.7412 4 C :py 0.0295 -0.0000 -0.4532 -1.3389 5 C :dyz 0.9038 -0.0000 -0.5484 -0.0212 6 C :dyz -5.4901 0.0000 3.4085 0.1723 7 C :dyz 0.8859 0.0000 -0.9294 -0.0497 8 C :fxxy 0.0075 0.0685 -0.0020 -0.0961 9 C :fyyy 0.0075 -0.0228 -0.0020 -0.0961 10 C :fyzz 0.0024 -0.0000 0.0362 -0.1013 11 C :fxxy 0.0930 -0.6453 0.0970 -1.7000 12 C :fyyy 0.0930 0.2151 0.0970 -1.7000 13 C :fyzz 0.1568 -0.0000 -0.2220 -1.6594 14 C :g500 0.4661 -0.0008 -0.2787 -0.0121 15 C :g500 0.4661 0.0003 -0.2787 -0.0121 16 C :g500 0.4658 -0.0000 -0.2822 -0.0147 17 O :py 0.3310 0.0000 0.5424 0.0712 18 O :py 1.7733 -0.0000 3.3282 0.4646 19 O :py -6.5708 -0.0000 -12.2538 -1.6793 20 O :py 0.6009 -0.0000 1.7202 0.2450 21 O :dyz -0.0356 0.0000 0.0072 -0.0059 22 O :dyz 0.1116 -0.0000 -0.0550 0.0384 23 O :dyz -0.5253 0.0000 -0.2259 -0.0546 24 O :fxxy 0.0271 0.0026 0.0535 0.0051 25 O :fyyy 0.0271 -0.0009 0.0535 0.0051 26 O :fyzz 0.0316 0.0000 0.0453 0.0051 27 O :fxxy 0.7581 -0.0200 1.3938 0.1817 28 O :fyyy 0.7581 0.0067 1.3938 0.1817 29 O :fyzz 0.7280 0.0000 1.4523 0.1736 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :dxy -0.4002 -0.0381 -1.1495 0.1370 0.8138 2.5513 0.2697 2 C :dxy 2.0659 0.1849 6.9477 -0.8171 -3.6235 -11.6010 -1.2308 3 C :dxy -1.3007 -0.2796 -1.2337 0.2388 0.3930 1.0129 0.2332 4 C :fxyz -0.0005 -0.0245 -0.0073 -0.1032 -0.0084 0.0059 0.0139 5 C :fxyz -0.0019 0.2091 0.0869 1.0376 0.2749 -0.1105 0.1173 6 C :g500 -0.1926 -0.0165 -0.5922 0.0702 0.4069 1.2122 0.1310 7 C :g500 -0.1926 -0.0165 -0.5922 0.0702 0.4069 1.2122 0.1310 8 C :g500 -0.1917 -0.0145 -0.5948 0.0666 0.2753 1.2744 0.0868 9 O :dxy -0.0071 0.0809 -0.0038 -0.0179 0.0164 0.0054 0.0133 10 O :dxy 0.0170 -0.2549 0.0224 0.0325 -0.1985 -0.0588 0.9884 11 O :dxy -0.0429 1.0149 0.0251 -0.4605 0.0180 0.0347 -0.7781 12 O :fxyz 0.0015 -0.0003 0.0034 0.0070 -0.0826 0.0325 -0.0105 13 O :fxyz -0.0027 -0.0058 -0.0298 -0.0757 0.9411 -0.3815 0.1139 14 O :g500 -0.0019 0.0158 -0.0019 0.0004 0.0041 0.0012 0.0346 15 O :g500 -0.0019 0.0158 -0.0019 0.0004 0.0041 0.0012 0.0346 16 O :g500 -0.0026 0.0160 -0.0019 -0.0004 0.0015 0.0033 0.0376 Orbital 8 9 10 1 C :dxy -0.0000 -0.0573 -0.0076 2 C :dxy 0.0000 0.2587 0.1080 3 C :dxy -0.0000 0.0433 -0.0523 4 C :fxyz -0.0000 0.1227 1.1864 5 C :fxyz 0.0000 0.0689 -0.6106 6 C :g500 -0.2887 -0.1341 0.0018 7 C :g500 0.2887 -0.1341 0.0018 8 C :g500 -0.0000 0.6169 -0.0942 9 O :dxy -0.0000 -0.0091 -0.0295 10 O :dxy -0.0000 0.1038 0.0719 11 O :dxy 0.0000 -0.1866 0.1487 13 O :fxyz 0.0000 0.3590 -0.1349 14 O :g500 -0.0006 -0.0073 -0.0134 15 O :g500 0.0006 -0.0073 -0.0134 16 O :g500 0.0000 0.0416 -0.0265 Total CPU time used in SIRIUS : 3.04 seconds Total wall time used in SIRIUS : 1.08 seconds Date and time (Linux) : Sun Jan 26 08:40:47 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 : -113.0364716675288577 Iter. 1: Coupled cluster CC2 energy : -113.0285236497497294 Iter. 2: Coupled cluster CC2 energy : -113.0695191288220798 Iter. 3: Coupled cluster CC2 energy : -113.1288146663373482 Iter. 4: Coupled cluster CC2 energy : -113.1395851015318783 Iter. 5: Coupled cluster CC2 energy : -113.1294448612813284 Iter. 6: Coupled cluster CC2 energy : -113.1355179091720089 Iter. 7: Coupled cluster CC2 energy : -113.1347983114402780 Iter. 8: Coupled cluster CC2 energy : -113.1355049752060609 Iter. 9: Coupled cluster CC2 energy : -113.1354496067072404 Iter. 10: Coupled cluster CC2 energy : -113.1353572362815356 Iter. 11: Coupled cluster CC2 energy : -113.1353457024495412 Iter. 12: Coupled cluster CC2 energy : -113.1352708146873738 Iter. 13: Coupled cluster CC2 energy : -113.1352637827269803 Iter. 14: Coupled cluster CC2 energy : -113.1352604980044561 Iter. 15: Coupled cluster CC2 energy : -113.1352593992502023 Iter. 16: Coupled cluster CC2 energy : -113.1352592250648854 Iter. 17: Coupled cluster CC2 energy : -113.1352591719926437 Iter. 18: Coupled cluster CC2 energy : -113.1352592366525442 Iter. 19: Coupled cluster CC2 energy : -113.1352592200286722 Iter. 20: Coupled cluster CC2 energy : -113.1352592298090798 CC2 energy converged to within 0.10D-07 is -113.135259229809 Final 2-norm of the CC vector function: 1.06885746D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5099788794 Total MP2 energy: -113.0364716675 Total CC2 energy: -113.1352592298 +--------------------------------------------+ ! 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.276 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1967925268 5.3549970575 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.938466702968469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3133 % Double Excitation Contribution : 10.6867 % ||T1||/||T2|| : 2.8909 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 | | 0.652438 | | 3 3 | 1 1 | 307 | | -0.652814 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.157035 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.079596 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.157128 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.079626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.189011 Printed all double excitations greater than 0.065381 -------------------------- 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.276 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1393915715 3.7930376072 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.995867658328891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2225 % Double Excitation Contribution (+/-): 1.9550 % / 0.8225 % ||T1||/||T2|| : 5.9164 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 | | 0.678212 | | 3 3 | 1 1 | 307 | | 0.678262 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.110257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.197203 Printed all double excitations greater than 0.033331 ******************************************************************************* -------------------------- 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 0.2110176582 5.7420825737 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.924241571561652 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5874 % Double Excitation Contribution : 9.4126 % ||T1||/||T2|| : 3.1023 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 | | 0.928746 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.061712 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.115179 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.088851 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.078783 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.136381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.190355 Printed all double excitations greater than 0.061360 ******************************************************************************* -------------------------- 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 0.1713283719 4.6620821528 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.963930857945627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6869 % Double Excitation Contribution (+/-): 0.6656 % / 1.6475 % ||T1||/||T2|| : 6.4986 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 | | 0.216678 | | 2 1 | 1 5 | 125 | | 0.938229 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.044593 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.058130 | | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.032423 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.043735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.197673 Printed all double excitations greater than 0.030418 ******************************************************************************* -------------------------- 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 0.2110176582 5.7420825737 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.924241571561637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5874 % Double Excitation Contribution : 9.4126 % ||T1||/||T2|| : 3.1023 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 | | 0.928746 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.061712 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.136381 | | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.078783 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.088851 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.115179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.190355 Printed all double excitations greater than 0.061360 ******************************************************************************* -------------------------- 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 0.1713283719 4.6620821528 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.963930857945627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6869 % Double Excitation Contribution (+/-): 0.6656 % / 1.6475 % ||T1||/||T2|| : 6.4986 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 | | 0.216678 | | 3 1 | 1 5 | 125 | | 0.938229 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.043735 | | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.032423 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.058130 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.044593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.197673 Printed all double excitations greater than 0.030418 ******************************************************************************* -------------------------- 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 0.1853717276 5.0442213007 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.949887502234844 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2382 % Double Excitation Contribution : 12.7618 % ||T1||/||T2|| : 2.6146 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 | | 0.645294 | | 3 2 | 1 1 | 81 | | -0.645158 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.139127 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.139159 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.139158 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.139128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.186803 Printed all double excitations greater than 0.071447 ******************************************************************************* -------------------------- 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 0.1648610161 4.4860964501 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.970398213718767 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6331 % Double Excitation Contribution (+/-): 0.5252 % / 2.8416 % ||T1||/||T2|| : 5.3573 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 | | 0.678492 | | 3 2 | 1 1 | 81 | | 0.679002 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.061338 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.061283 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.066812 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.066868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.196604 Printed all double excitations greater than 0.036698 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 : -113.1352592298090798 Iter. 1: Coupled cluster CCSD energy : -112.9094192326362815 Iter. 2: Coupled cluster CCSD energy : -113.0016042997275179 Iter. 3: Coupled cluster CCSD energy : -113.0269296650433404 Iter. 4: Coupled cluster CCSD energy : -113.0236249108201463 Iter. 5: Coupled cluster CCSD energy : -113.0203085240837169 Iter. 6: Coupled cluster CCSD energy : -113.0191967187499955 Iter. 7: Coupled cluster CCSD energy : -113.0185367055397165 Iter. 8: Coupled cluster CCSD energy : -113.0184704560761020 Iter. 9: Coupled cluster CCSD energy : -113.0184592923022677 Iter. 10: Coupled cluster CCSD energy : -113.0184573951970890 Iter. 11: Coupled cluster CCSD energy : -113.0184487835597196 Iter. 12: Coupled cluster CCSD energy : -113.0184502475000556 Iter. 13: Coupled cluster CCSD energy : -113.0184481949704889 Iter. 14: Coupled cluster CCSD energy : -113.0184478769404564 Iter. 15: Coupled cluster CCSD energy : -113.0184476345222606 Iter. 16: Coupled cluster CCSD energy : -113.0184477521446098 Iter. 17: Coupled cluster CCSD energy : -113.0184477080569394 Iter. 18: Coupled cluster CCSD energy : -113.0184477133504828 CCSD energy converged to within 0.10D-07 is -113.018447713350 Final 2-norm of the CC vector function: 1.85828088D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5099788794 Total RSTAR energy: -113.1352592298 Total CCSD energy: -113.0184477134 +--------------------------------------------+ ! 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 0.1201409196 3.2692007216 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.898306793785096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9435 % Double Excitation Contribution : 9.0565 % ||T1||/||T2|| : 3.1689 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 | | 0.660798 | | 3 3 | 1 1 | 307 | | -0.660866 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.144849 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.144868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.190729 Printed all double excitations greater than 0.060188 -------------------------- 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 0.0740938282 2.0161956258 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.944353885183929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1093 % Double Excitation Contribution (+/-): 0.9714 % / 0.9193 % ||T1||/||T2|| : 7.2034 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 | | 0.681946 | | 3 3 | 1 1 | 307 | | 0.681977 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.068695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.198100 Printed all double excitations greater than 0.027501 ******************************************************************************* -------------------------- 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 0.1606713959 4.3720910853 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.857776317454409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5568 % Double Excitation Contribution : 7.4432 % ||T1||/||T2|| : 3.5263 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 | | 0.937900 | | 2 1 | 2 5 | 126 | | -0.192755 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.061760 | | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.055987 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.127285 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.074297 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.066109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.192413 Printed all double excitations greater than 0.054565 ******************************************************************************* -------------------------- 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 0.1190049796 3.2382902229 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.899442733747179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3863 % Double Excitation Contribution (+/-): 0.2611 % / 1.3526 % ||T1||/||T2|| : 7.8084 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 | | 0.950515 | | 2 1 | 2 5 | 126 | | -0.205143 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.033670 | | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.050547 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.030158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.198380 Printed all double excitations greater than 0.025406 ******************************************************************************* -------------------------- 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 0.1606713959 4.3720910853 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.857776317454409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5568 % Double Excitation Contribution : 7.4432 % ||T1||/||T2|| : 3.5263 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 | | 0.937900 | | 3 1 | 2 5 | 126 | | -0.192755 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.061760 | | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.055987 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.066109 | | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.074297 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.127285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.192413 Printed all double excitations greater than 0.054565 ******************************************************************************* -------------------------- 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 0.1190049796 3.2382902229 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.899442733747193 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3863 % Double Excitation Contribution (+/-): 0.2611 % / 1.3526 % ||T1||/||T2|| : 7.8084 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 | | 0.950515 | | 3 1 | 2 5 | 126 | | -0.205143 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.030158 | | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.050547 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.033670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.198380 Printed all double excitations greater than 0.025406 ******************************************************************************* -------------------------- 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 0.1172844250 3.1914715510 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.901163288333677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0309 % Double Excitation Contribution : 9.9691 % ||T1||/||T2|| : 3.0052 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 | | 0.657651 | | 3 2 | 1 1 | 81 | | -0.657513 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.119834 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.119863 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.119864 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.119832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.189769 Printed all double excitations greater than 0.063148 ******************************************************************************* -------------------------- 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 0.0985257336 2.6810215909 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.919921979775225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6253 % Double Excitation Contribution (+/-): 0.3144 % / 2.0603 % ||T1||/||T2|| : 6.4117 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 | | 0.683881 | | 3 2 | 1 1 | 81 | | 0.684310 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.042973 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.042941 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.054442 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.054486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.197611 Printed all double excitations greater than 0.030820 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 : -113.0184477133504828 Iter. 1: Coupled cluster CC3 energy : -113.0939077392455658 Iter. 2: Coupled cluster CC3 energy : -113.0846777674637593 Iter. 3: Coupled cluster CC3 energy : -113.0947025985396408 Iter. 4: Coupled cluster CC3 energy : -113.1006689504505829 Iter. 5: Coupled cluster CC3 energy : -113.1002682353588398 Iter. 6: Coupled cluster CC3 energy : -113.1004918603012612 Iter. 7: Coupled cluster CC3 energy : -113.1005929593156765 Iter. 8: Coupled cluster CC3 energy : -113.1006050033820713 Iter. 9: Coupled cluster CC3 energy : -113.1006036573271132 Iter. 10: Coupled cluster CC3 energy : -113.1006041615590050 Iter. 11: Coupled cluster CC3 energy : -113.1006052949342973 Iter. 12: Coupled cluster CC3 energy : -113.1006076370862132 Iter. 13: Coupled cluster CC3 energy : -113.1006081434555455 Iter. 14: Coupled cluster CC3 energy : -113.1006086281644940 Iter. 15: Coupled cluster CC3 energy : -113.1006086785561564 Iter. 16: Coupled cluster CC3 energy : -113.1006086758722375 CC3 energy converged to within 0.10D-07 is -113.100608675872 Final 2-norm of the CC vector function: 1.70778121D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5099788794 Total RSTAR energy: -113.0184477134 Total CC3 energy: -113.1006086759 +--------------------------------------------+ ! 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= 0.120141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1546574735 4.2084439312 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.945951202413127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2947 % Double Excitation Contribution : 14.7053 % ||T1||/||T2|| : 2.4084 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 | | 0.639874 | | 3 3 | 1 1 | 307 | | -0.639884 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.200593 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.096335 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.200599 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.096338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.184710 Printed all double excitations greater than 0.076695 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.154657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154075 4.192581 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.154075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154080 4.192739 Converged root to diff. -0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.946528331155690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9453 % Double Excitation Contribution : 15.0547 % ||T1||/||T2|| : 2.3754 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 | | 0.638496 | | 3 3 | 1 1 | 307 | | -0.638500 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.203904 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.098020 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.203906 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.098021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.184332 Printed all double excitations greater than 0.077601 -------------------------- 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= 0.074094 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1142504463 3.1089127900 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.986358229587736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8491 % Double Excitation Contribution (+/-): 2.0726 % / 1.0783 % ||T1||/||T2|| : 5.5441 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 | | 0.677082 | | 3 3 | 1 1 | 307 | | 0.677098 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.113401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.196824 Printed all double excitations greater than 0.035502 Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.114250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114353 3.111697 Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.114353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114354 3.111734 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.986254541577225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7184 % Double Excitation Contribution (+/-): 2.2023 % / 1.0793 % ||T1||/||T2|| : 5.4289 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 | | 0.676578 | | 3 3 | 1 1 | 307 | | 0.676591 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.118055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.196691 Printed all double excitations greater than 0.036230 ******************************************************************************* -------------------------- 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= 0.160671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1812225284 4.9313158477 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.919386147477212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7550 % Double Excitation Contribution : 10.2450 % ||T1||/||T2|| : 2.9599 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 | | 0.928133 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.069506 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.082839 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.146343 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.069234 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.103021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.189478 Printed all double excitations greater than 0.064016 Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181223 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181030 4.926065 Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181032 4.926134 Converged root to diff. -0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.919576569378464 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6427 % Double Excitation Contribution : 10.3573 % ||T1||/||T2|| : 2.9419 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 | | 0.927561 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.069586 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.083570 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.147735 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.070633 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.103797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.189360 Printed all double excitations greater than 0.064366 ******************************************************************************* -------------------------- 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= 0.119005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1385066021 3.7689563664 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.962102073732851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4349 % Double Excitation Contribution (+/-): 0.4475 % / 2.1176 % ||T1||/||T2|| : 6.1632 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 | | 0.223870 | | 2 1 | 1 5 | 125 | | 0.938343 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.043833 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.061182 | | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.058100 | | 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.043399 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.035427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.197418 Printed all double excitations greater than 0.032032 Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.138507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138283 3.762871 Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.138283 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138284 3.762908 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 -112.962324364289458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4116 % Double Excitation Contribution (+/-): 0.4511 % / 2.1373 % ||T1||/||T2|| : 6.1347 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 | | 0.224544 | | 2 1 | 1 5 | 125 | | 0.938105 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.044158 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.061566 | | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.058623 | | 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.043605 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.035716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.197395 Printed all double excitations greater than 0.032177 ******************************************************************************* -------------------------- 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= 0.160671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1812225284 4.9313158477 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.919386147477198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7550 % Double Excitation Contribution : 10.2450 % ||T1||/||T2|| : 2.9599 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 | | 0.928133 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.069506 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.103021 | | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.069234 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.146343 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.082839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.189478 Printed all double excitations greater than 0.064016 Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181223 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181030 4.926065 Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181032 4.926134 Converged root to diff. -0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.919576569378449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6427 % Double Excitation Contribution : 10.3573 % ||T1||/||T2|| : 2.9419 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 | | 0.927561 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.069586 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.103797 | | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.070633 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.147735 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.083570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.189360 Printed all double excitations greater than 0.064366 ******************************************************************************* -------------------------- 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= 0.119005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1385066021 3.7689563664 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.962102073732837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4349 % Double Excitation Contribution (+/-): 0.4475 % / 2.1176 % ||T1||/||T2|| : 6.1632 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 | | 0.223870 | | 3 1 | 1 5 | 125 | | 0.938343 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.058100 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.061182 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.035427 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.043833 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.043399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.197418 Printed all double excitations greater than 0.032032 Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.138507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138283 3.762871 Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.138283 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138284 3.762908 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 -112.962324364289444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4116 % Double Excitation Contribution (+/-): 0.4511 % / 2.1373 % ||T1||/||T2|| : 6.1347 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 | | 0.224544 | | 3 1 | 1 5 | 125 | | 0.938105 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.058623 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.061566 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.035716 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.044158 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.043605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.197395 Printed all double excitations greater than 0.032177 ******************************************************************************* -------------------------- 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= 0.117284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1520438765 4.1373243393 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.948564799405375 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.9456 % Double Excitation Contribution : 18.0544 % ||T1||/||T2|| : 2.1304 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 | | 0.627248 | | 3 2 | 1 1 | 81 | | -0.627123 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.175308 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.175346 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.175347 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.175307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.181048 Printed all double excitations greater than 0.084981 Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.152044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151625 4.125938 Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.151625 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151635 4.126189 Converged root to diff. -0.000009 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.948974006721826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.4094 % Double Excitation Contribution : 18.5906 % ||T1||/||T2|| : 2.0926 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 | | 0.625129 | | 3 2 | 1 1 | 81 | | -0.625009 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.178651 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.178688 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.178689 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.178649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.180454 Printed all double excitations greater than 0.086234 ******************************************************************************* -------------------------- 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= 0.098526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1370433030 3.7291379718 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.963565372855655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6847 % Double Excitation Contribution (+/-): 0.3189 % / 3.9965 % ||T1||/||T2|| : 4.7088 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 | | 0.676997 | | 3 2 | 1 1 | 81 | | 0.677340 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.067502 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.067462 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.086543 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.086596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.195637 Printed all double excitations greater than 0.041547 Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.137043 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136862 3.724215 Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136862 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136860 3.724158 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.963748366465339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5105 % Double Excitation Contribution (+/-): 0.3195 % / 4.1700 % ||T1||/||T2|| : 4.6124 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 | | 0.676336 | | 3 2 | 1 1 | 81 | | 0.676642 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.069821 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.069784 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.088906 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.088954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.195459 Printed all double excitations greater than 0.042377 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.5099788794 Total MP2 energy: -113.0364716675 Total CC2 energy: -113.1352592298 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1967925 | 5.35500 | 43190.967 | 89.31 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1393916 | 3.79304 | 30592.913 | 97.22 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2110177 | 5.74208 | 46313.022 | 90.59 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1713284 | 4.66208 | 37602.231 | 97.69 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2110177 | 5.74208 | 46313.022 | 90.59 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1713284 | 4.66208 | 37602.231 | 97.69 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1853717 | 5.04422 | 40684.391 | 87.24 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1648610 | 4.48610 | 36182.810 | 96.63 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.9384667030 1 ^3A1 -112.9958676583 1 ^1B1 -112.9242415716 1 ^3B1 -112.9639308579 1 ^1B2 -112.9242415716 1 ^3B2 -112.9639308579 1 ^1A2 -112.9498875022 1 ^3A2 -112.9703982137 Total SCF energy: -112.5099788794 Total RSTAR energy: -113.1352592298 Total CCSD energy: -113.0184477134 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1201409 | 3.26920 | 26367.884 | 90.94 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0740938 | 2.01620 | 16261.715 | 98.11 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1606714 | 4.37209 | 35263.295 | 92.56 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1190050 | 3.23829 | 26118.574 | 98.39 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1606714 | 4.37209 | 35263.295 | 92.56 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1190050 | 3.23829 | 26118.574 | 98.39 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1172844 | 3.19147 | 25740.956 | 90.03 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.0985257 | 2.68102 | 21623.899 | 97.63 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8983067938 1 ^3A1 -112.9443538852 1 ^1B1 -112.8577763175 1 ^3B1 -112.8994427337 1 ^1B2 -112.8577763175 1 ^3B2 -112.8994427337 1 ^1A2 -112.9011632883 1 ^3A2 -112.9199219798 Total SCF energy: -112.5099788794 Total RSTAR energy: -113.0184477134 Total CC3 energy: -113.1006086759 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1540803 | 4.19274 | 33816.727 | 84.95 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1143541 | 3.11173 | 25097.831 | 96.72 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1810321 | 4.92613 | 39731.954 | 89.64 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1382843 | 3.76291 | 30349.898 | 97.41 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1810321 | 4.92613 | 39731.954 | 89.64 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1382843 | 3.76291 | 30349.898 | 97.41 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1516347 | 4.12619 | 33279.963 | 81.41 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1368603 | 3.72416 | 30037.366 | 95.51 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.9465283312 1 ^3A1 -112.9862545416 1 ^1B1 -112.9195765694 1 ^3B1 -112.9623243643 1 ^1B2 -112.9195765694 1 ^3B2 -112.9623243643 1 ^1A2 -112.9489740067 1 ^3A2 -112.9637483665 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 25679.053 6471.580 Date and time (Linux) : Sun Jan 26 10:28:39 2020 Host name : nazare088.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 7 hours 8 minutes 7 seconds Total wall time used in DALTON: 1 hour 47 minutes 54 seconds Date and time (Linux) : Sun Jan 26 10:28:39 2020 Host name : nazare088.cluster