************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Sat Jan 25 18:01:01 2020 Host name : nazare021.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .MAX IT 100 .FREEZE 2 0 *CCEXCI .NCCEXCI 1 1 1 1 1 1 1 1 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 3.500 ******************************************************************* *********** 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 1.50027246 Isotope 1 6 : 0.00000000 0.00000000 -1.99972754 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 -1.9997275398 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.5002724602 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 : 1.852120 0.000000 Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 23.519191 0.000000 1.000000 0.000000 IC 23.519191 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 21487.94 MHz ( 0.716761 cm-1) @ Nuclear repulsion energy : 13.714285714286 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 0.00381444 0.00969535 0.03234019 Time used in DERHAM is 0.13 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11672852 ( 24.0% ) HERMIT - Megabytes written: 133.661 Time used in TWOINT is 4.32 seconds Total CPU time used in HERMIT: 4.63 seconds Total wall time used in HERMIT: 1.18 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 -20.681282 -11.338857 -1.328178 -0.793745 -0.550570 -0.312269 Huckel EWMO eigenvalues for symmetry : 2 -0.635675 -0.387425 Huckel EWMO eigenvalues for symmetry : 3 -0.635675 -0.387425 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Sat Jan 25 18:01:02 2020 Host name : nazare021.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.15 seconds WALL time used in FORMSUP is 0.57 seconds @ 1 -112.023349942 2.54D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 1.987707 @ MULPOP C 1.27; O -1.27; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -111.143025895 4.89D+00 8.80D-01 5 1 1 0 Virial theorem: -V/T = 2.025148 @ MULPOP C -1.29; O 1.29; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -112.296795444 1.21D+00 -1.15D+00 5 1 1 0 Virial theorem: -V/T = 2.016576 @ MULPOP C -0.02; O 0.02; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -112.384026829 1.43D-01 -8.72D-02 5 1 1 0 Virial theorem: -V/T = 2.008819 @ MULPOP C 0.40; O -0.40; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -112.390696480 1.26D-01 -6.67D-03 5 1 1 0 Virial theorem: -V/T = 2.007985 @ MULPOP C 0.48; O -0.48; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -112.394491659 1.10D-01 -3.80D-03 5 1 1 0 Virial theorem: -V/T = 2.007945 @ MULPOP C 0.47; O -0.47; 6 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 7 -112.409543148 8.04D-02 -1.51D-02 5 1 1 0 Virial theorem: -V/T = 2.006616 @ MULPOP C 0.40; O -0.40; 7 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 8 -112.409935543 5.27D-02 -3.92D-04 5 1 1 0 Virial theorem: -V/T = 2.006373 @ MULPOP C 0.45; O -0.45; 8 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 9 -112.410569592 4.86D-02 -6.34D-04 5 1 1 0 Virial theorem: -V/T = 2.005292 @ MULPOP C 0.39; O -0.39; 9 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 10 -112.411058318 2.13D-03 -4.89D-04 5 1 1 0 Virial theorem: -V/T = 2.005702 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 11 -112.411059301 1.66D-03 -9.83D-07 5 1 1 0 Virial theorem: -V/T = 2.005695 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 12 -112.411059625 6.41D-04 -3.24D-07 5 1 1 0 Virial theorem: -V/T = 2.005688 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 13 -112.411059700 1.78D-04 -7.54D-08 5 1 1 0 Virial theorem: -V/T = 2.005682 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 14 -112.411059707 2.02D-05 -6.86D-09 5 1 1 0 Virial theorem: -V/T = 2.005684 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 15 -112.411059707 6.06D-07 -8.32D-11 5 1 1 0 @ *** DIIS converged in 15 iterations ! @ Converged SCF energy, gradient: -112.411059707310 6.06D-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 -20.61232126 -11.52187566 -1.20670572 -0.81051470 -0.46803373 0.12070529 0.17949455 0.27955486 0.48380938 0.53886834 0.70738131 0.78157477 0.84130006 1.11323650 1.28246958 1.56496095 1.67280231 1.85241801 1.88048294 1.88949496 2.03546161 2.18486761 2.37128101 3.09352473 3.49974288 2 B1 -0.47532576 -0.02447298 0.27571704 0.55109739 0.66162273 0.94679541 1.42435248 1.71279979 1.95831512 2.05052455 2.22590552 2.28674663 3.52639622 3.56310988 3.93607087 4.14322981 4.41684488 4.95381631 5.46236509 5.97233607 6.12266879 3 B2 -0.47532576 -0.02447298 0.27571704 0.55109739 0.66162273 0.94679541 1.42435248 1.71279979 1.95831512 2.05052455 2.22590552 2.28674663 3.52639622 3.56310988 3.93607087 4.14322981 4.41684488 4.95381631 5.46236509 5.97233607 6.12266879 4 A2 0.53886983 1.28247082 1.67280228 1.88949390 3.49974317 3.72843347 4.19042465 4.95489413 5.08991095 6.15682963 7.30755681 9.37790635 9.40743133 11.53797266 12.18928305 21.35257588 E(LUMO) : -0.02447298 au (symmetry 3) - E(HOMO) : -0.46803373 au (symmetry 1) ------------------------------------------ gap : 0.44356075 au NOTE: MOLECULAR ORBITALS ARE NOT CANONICAL HARTREE-FOCK ORBITALS Largest off-diagonal Fock matrix element is 9.71D-01 --- Writing SIRIFC interface file CPU and wall time for SCF : 2.937 1.019 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.411059707310 @ Nuclear repulsion: 13.714285714286 @ Electronic energy: -126.125345421596 @ Final gradient norm: 0.000000606489 Date and time (Linux) : Sat Jan 25 18:01:03 2020 Host name : nazare021.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 25Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :s 0.0000 1.0019 -0.0025 0.0039 -0.0022 -0.0012 -0.0129 2 C :s 0.0001 0.0054 0.1826 -0.9815 -0.1091 0.3338 0.2421 3 C :s 0.0002 0.0065 -0.0086 -0.0111 0.0105 0.2230 1.3094 4 C :s -0.0007 -0.0158 0.0071 -0.0397 0.0014 0.0396 0.2300 5 C :s 0.0001 -0.0056 -0.0101 0.1032 -0.1013 -0.4839 -5.9823 6 C :pz 0.0000 0.0111 0.1005 0.0675 0.8264 0.5140 -0.2638 7 C :pz 0.0004 -0.0062 0.0057 -0.0062 -0.0094 0.1366 0.1730 8 C :pz -0.0016 -0.0067 -0.0296 0.0008 0.0127 -0.6285 -0.8391 9 C :pz 0.0000 -0.0027 -0.0122 0.0023 -0.0541 0.8093 0.0317 10 C :dxx -0.0000 -0.0009 0.0008 -0.0030 -0.0004 -0.0046 -0.0227 11 C :dyy -0.0000 -0.0009 0.0008 -0.0030 -0.0004 -0.0046 -0.0227 12 C :dzz 0.0001 -0.0014 0.0008 -0.0041 -0.0006 0.0020 -0.0184 13 C :dxx 0.0003 0.0041 -0.0082 0.0102 -0.0037 0.0720 0.2797 14 C :dyy 0.0003 0.0041 -0.0082 0.0102 -0.0037 0.0720 0.2797 15 C :dzz -0.0005 0.0067 0.0061 0.0082 0.0220 -0.0131 0.2740 16 C :dxx -0.0000 0.0014 -0.0052 -0.0034 0.0088 0.1381 0.9187 17 C :dyy -0.0000 0.0014 -0.0052 -0.0034 0.0088 0.1381 0.9187 18 C :dzz -0.0002 0.0014 0.0013 -0.0082 0.0169 0.1855 0.9132 22 C :fxxz 0.0002 0.0003 0.0021 -0.0001 -0.0008 0.0691 0.0828 23 C :fyyz 0.0002 0.0003 0.0021 -0.0001 -0.0008 0.0691 0.0828 24 C :fzzz 0.0001 0.0005 0.0042 -0.0013 -0.0027 0.0706 0.0838 26 C :g500 -0.0000 -0.0006 0.0009 -0.0019 0.0006 -0.0049 -0.0121 27 C :g500 0.0000 -0.0008 0.0001 -0.0018 -0.0007 -0.0004 -0.0106 29 C :g500 0.0000 -0.0008 0.0001 -0.0018 -0.0007 -0.0004 -0.0106 31 O :s 1.0016 -0.0000 -0.0064 -0.0002 -0.0026 -0.0031 0.0043 32 O :s 0.0053 0.0001 0.9240 0.2464 -0.1719 -0.1935 0.1375 33 O :s 0.0004 -0.0002 0.0055 0.0047 0.0065 0.0312 -0.0440 34 O :s -0.0034 0.0000 -0.0107 -0.0014 0.0054 0.1652 -0.1554 35 O :s -0.0020 0.0003 0.0049 0.0357 -0.1368 -0.8940 0.8574 36 O :pz -0.0074 0.0002 -0.0120 0.1589 -0.4682 0.6447 -0.1206 37 O :pz 0.0047 -0.0011 0.0027 -0.0034 -0.0026 0.1201 -0.1358 38 O :pz 0.0020 0.0024 -0.0157 -0.0004 0.0339 -0.4830 0.5416 39 O :pz 0.0015 0.0000 0.0006 -0.0055 -0.0300 0.6024 -0.3705 46 O :dxx 0.0001 -0.0001 0.0023 0.0019 0.0065 0.0632 -0.0685 47 O :dyy 0.0001 -0.0001 0.0023 0.0019 0.0065 0.0632 -0.0685 48 O :dzz 0.0006 -0.0005 0.0024 -0.0066 0.0228 0.0397 -0.0541 52 O :fxxz 0.0001 -0.0003 0.0016 -0.0006 -0.0028 0.0528 -0.0561 53 O :fyyz 0.0001 -0.0003 0.0016 -0.0006 -0.0028 0.0528 -0.0561 54 O :fzzz 0.0000 -0.0002 0.0009 0.0013 -0.0070 0.0573 -0.0622 Orbital 8 9 10 11 12 13 14 1 C :s -0.0023 -0.0078 0.0000 0.0287 0.0591 0.0206 0.0263 2 C :s 0.1327 -0.0271 0.0000 0.2847 0.8147 0.2722 0.2519 3 C :s 0.2097 -0.0574 -0.0000 -0.8211 -3.1232 -1.0788 -1.1311 4 C :s 0.4764 0.6336 0.0000 0.7041 2.5247 1.9029 1.5144 5 C :s -2.3389 -0.5751 -0.0000 -0.1553 8.3915 -0.9409 0.2064 6 C :pz 0.5279 -0.0115 0.0000 0.0651 -0.1068 -0.7348 0.8678 7 C :pz -0.8173 -0.4683 0.0000 0.7005 -0.3245 -1.0571 3.5899 8 C :pz 3.7377 1.9727 -0.0000 -3.3257 1.5295 4.6164 -14.8690 9 C :pz -2.5238 -0.2291 -0.0000 -0.7579 1.0734 -2.2573 0.1534 10 C :dxx 0.0110 -0.0231 0.2002 -0.0313 0.0137 0.1125 0.0978 11 C :dyy 0.0110 -0.0231 -0.2002 -0.0313 0.0137 0.1125 0.0978 12 C :dzz -0.0172 0.0657 -0.0000 0.0843 0.1063 -0.1715 -0.2009 13 C :dxx -0.0310 0.1206 -1.0349 0.0396 -0.4716 -0.7132 -0.6829 14 C :dyy -0.0310 0.1206 1.0349 0.0396 -0.4716 -0.7132 -0.6829 15 C :dzz 0.1384 -0.3412 0.0000 -0.5380 -0.9508 0.7436 0.9035 16 C :dxx 0.2903 -0.0494 0.6527 -0.5385 -2.0673 0.0146 -0.1985 17 C :dyy 0.2903 -0.0494 -0.6527 -0.5385 -2.0673 0.0146 -0.1985 18 C :dzz 0.0579 0.5749 -0.0000 -0.5271 -1.3611 -1.5554 -1.6854 19 C :fxxz -0.0220 -0.0050 0.0004 0.0125 -0.0066 -0.0317 0.0734 20 C :fyyz -0.0220 -0.0050 -0.0004 0.0125 -0.0066 -0.0317 0.0734 21 C :fzzz -0.0191 -0.0131 -0.0000 0.0220 -0.0109 -0.0231 0.0667 22 C :fxxz -0.3794 -0.2122 -0.0008 0.3261 -0.1564 -0.5022 1.5469 23 C :fyyz -0.3794 -0.2122 0.0008 0.3261 -0.1564 -0.5022 1.5469 24 C :fzzz -0.3996 -0.1553 0.0000 0.2886 -0.1371 -0.5363 1.5957 25 C :g500 0.0057 -0.0118 0.0965 -0.0169 -0.0038 0.0487 0.0443 26 C :g500 0.0113 -0.0236 0.0000 -0.0338 -0.0077 0.0974 0.0887 27 C :g500 -0.0021 0.0147 0.0956 0.0233 0.0344 -0.0336 -0.0531 28 C :g500 0.0057 -0.0118 -0.0965 -0.0169 -0.0038 0.0487 0.0443 29 C :g500 -0.0021 0.0147 -0.0956 0.0233 0.0344 -0.0336 -0.0531 30 C :g500 -0.0087 0.0317 -0.0000 0.0385 0.0388 -0.0833 -0.0962 31 O :s 0.0208 0.0831 -0.0000 0.0768 -0.0525 0.0552 0.0242 32 O :s 0.1075 0.0607 -0.0000 0.0834 -0.0495 0.1431 0.1523 33 O :s -0.2347 -0.8793 -0.0000 -0.8848 0.6115 -0.6144 -0.1687 34 O :s -0.4359 -0.0127 -0.0000 -1.2443 1.0362 -1.1961 -0.7483 35 O :s 2.7004 2.9246 0.0000 6.9661 -5.5197 6.6896 4.2637 36 O :pz 0.3062 -0.3786 -0.0000 0.4684 -0.0545 -0.2367 -0.2781 37 O :pz -0.1438 0.5217 0.0000 -0.9771 0.2454 0.1951 0.4870 38 O :pz 0.5915 -2.1650 -0.0000 3.7204 -1.0052 -0.6677 -1.9362 39 O :pz -0.5828 1.5115 -0.0000 -2.8989 1.1769 -1.2596 -1.3685 40 O :dxx -0.0086 -0.0315 0.0031 -0.0304 0.0195 -0.0203 -0.0051 41 O :dyy -0.0086 -0.0315 -0.0031 -0.0304 0.0195 -0.0203 -0.0051 42 O :dzz -0.0056 -0.0312 -0.0000 -0.0298 0.0249 -0.0242 -0.0150 43 O :dxx -0.0155 -0.0659 -0.0085 -0.0532 0.0447 -0.0409 -0.0160 44 O :dyy -0.0155 -0.0659 0.0085 -0.0532 0.0447 -0.0409 -0.0160 45 O :dzz -0.0215 -0.0587 -0.0000 -0.0824 0.0350 -0.0426 0.0145 46 O :dxx -0.2664 -0.5821 0.0198 -0.8963 0.6399 -0.6873 -0.2962 47 O :dyy -0.2664 -0.5821 -0.0198 -0.8963 0.6399 -0.6873 -0.2962 48 O :dzz -0.2032 -0.7342 -0.0000 -0.7945 0.5913 -0.5866 -0.2419 49 O :fxxz -0.0032 0.0144 -0.0006 -0.0155 0.0065 0.0002 0.0066 50 O :fyyz -0.0032 0.0144 0.0006 -0.0155 0.0065 0.0002 0.0066 51 O :fzzz -0.0015 0.0111 0.0000 -0.0128 0.0032 0.0020 0.0032 52 O :fxxz -0.0542 0.2390 0.0015 -0.3934 0.0984 0.0768 0.1781 53 O :fyyz -0.0542 0.2390 -0.0015 -0.3934 0.0984 0.0768 0.1781 54 O :fzzz -0.0681 0.2485 0.0000 -0.4035 0.1119 0.0675 0.2114 55 O :g500 -0.0028 -0.0112 0.0008 -0.0099 0.0062 -0.0063 -0.0007 56 O :g500 -0.0055 -0.0223 -0.0000 -0.0197 0.0125 -0.0127 -0.0015 57 O :g500 -0.0059 -0.0194 0.0009 -0.0206 0.0157 -0.0154 -0.0044 58 O :g500 -0.0028 -0.0112 -0.0008 -0.0099 0.0062 -0.0063 -0.0007 59 O :g500 -0.0059 -0.0194 -0.0009 -0.0206 0.0157 -0.0154 -0.0044 60 O :g500 -0.0019 -0.0082 -0.0000 -0.0107 0.0091 -0.0095 -0.0086 Orbital 15 13 C :dxx 0.0525 14 C :dyy -0.0525 16 C :dxx 0.0815 17 C :dyy -0.0815 19 C :fxxz 0.0126 20 C :fyyz -0.0126 22 C :fxxz -0.0990 23 C :fyyz 0.0990 40 O :dxx -0.0417 41 O :dyy 0.0417 43 O :dxx 0.1330 44 O :dyy -0.1330 46 O :dxx -0.5126 47 O :dyy 0.5126 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.1801 -0.8101 0.5456 -0.0650 0.0715 -1.2301 0.0194 2 C :px -0.0035 -0.0745 -1.0340 -0.0961 -0.0628 -2.8780 0.5348 3 C :px 0.0342 0.3848 4.7685 0.4648 0.2933 12.1932 -2.1352 4 C :px -0.0226 -0.3495 -2.0054 0.2220 -0.6108 -1.3188 0.0347 5 C :dxz -0.0024 0.0058 0.0203 -0.1970 -0.3446 -0.0064 -0.3452 6 C :dxz -0.0056 -0.0277 -0.0985 1.0009 1.7622 0.0243 2.0136 7 C :dxz -0.0255 0.0219 0.0490 -0.6112 -1.3375 -0.0522 -0.8778 8 C :fxxx -0.0005 -0.0033 -0.0262 -0.0026 -0.0015 -0.0655 0.0147 9 C :fxyy -0.0005 -0.0033 -0.0262 -0.0026 -0.0015 -0.0655 0.0147 10 C :fxzz -0.0004 -0.0018 -0.0275 -0.0057 0.0010 -0.0611 -0.0052 11 C :fxxx -0.0034 -0.0435 -0.4880 -0.0551 -0.0233 -1.3123 0.1887 12 C :fxyy -0.0034 -0.0435 -0.4880 -0.0551 -0.0233 -1.3123 0.1887 13 C :fxzz -0.0086 -0.0376 -0.4896 -0.0419 -0.0333 -1.3222 0.4172 14 C :g500 -0.0001 0.0028 0.0095 -0.0938 -0.1635 -0.0020 -0.1695 15 C :g500 -0.0001 0.0028 0.0095 -0.0938 -0.1635 -0.0020 -0.1695 16 C :g500 -0.0007 0.0027 0.0096 -0.0947 -0.1620 -0.0021 -0.1750 17 O :px -0.9136 0.2811 0.0353 0.6193 -0.2581 -0.1245 -0.1714 18 O :px -0.0070 0.0398 0.0312 -1.0923 0.7851 0.0927 -0.2048 19 O :px 0.0614 -0.1564 -0.1119 4.1827 -2.9777 -0.3531 0.7600 20 O :px -0.0683 0.1197 0.1470 -1.5505 1.6218 0.2483 0.4246 21 O :dxz 0.0015 0.0003 -0.0023 -0.0004 0.0069 -0.0046 -0.0620 22 O :dxz 0.0022 0.0037 0.0079 0.0044 0.0003 0.0084 0.1690 23 O :dxz 0.0123 0.0077 -0.0068 -0.0159 0.0109 -0.0206 -0.9956 24 O :fxxx -0.0004 0.0006 0.0001 -0.0182 0.0127 0.0007 -0.0044 25 O :fxyy -0.0004 0.0006 0.0001 -0.0182 0.0127 0.0007 -0.0044 26 O :fxzz -0.0014 0.0009 0.0006 -0.0175 0.0100 0.0013 -0.0021 27 O :fxxx -0.0059 0.0174 0.0113 -0.4637 0.3251 0.0349 -0.0912 28 O :fxyy -0.0059 0.0174 0.0113 -0.4637 0.3251 0.0349 -0.0912 29 O :fxzz -0.0101 0.0167 0.0110 -0.4628 0.3337 0.0313 -0.0962 Orbital 8 9 10 11 1 C :px -0.0091 0.0778 0.0000 1.0288 2 C :px -0.1153 0.0389 -0.0000 -2.4919 3 C :px 0.5391 0.0034 0.0000 11.5703 4 C :px -0.0375 0.3854 0.0000 -1.3209 5 C :dxz -0.9923 0.5140 0.0000 -0.0422 6 C :dxz 6.0297 -3.1637 -0.0000 0.2794 7 C :dxz -1.0473 0.8540 0.0000 -0.1066 8 C :fxxx -0.0030 0.0012 0.0153 -0.0965 9 C :fxyy -0.0030 0.0012 -0.0458 -0.0965 10 C :fxzz -0.0042 -0.0235 -0.0000 -0.0947 11 C :fxxx -0.0634 -0.0758 0.1901 -1.6601 12 C :fxyy -0.0634 -0.0758 -0.5702 -1.6601 13 C :fxzz -0.0524 0.1500 -0.0000 -1.7185 14 C :g500 -0.5101 0.2620 0.0214 -0.0223 15 C :g500 -0.5101 0.2620 -0.0641 -0.0223 16 C :g500 -0.5158 0.2588 0.0000 -0.0238 17 O :px -0.2596 -0.5579 -0.0000 0.0240 18 O :px -1.4267 -3.5235 0.0000 0.1908 19 O :px 5.3162 12.9581 -0.0000 -0.6761 20 O :px -0.3948 -1.7018 -0.0000 0.1796 21 O :dxz 0.0270 0.0036 -0.0000 -0.0079 22 O :dxz -0.0818 0.0189 0.0000 0.0319 23 O :dxz 0.3482 0.2928 0.0000 -0.0828 24 O :fxxx -0.0223 -0.0546 -0.0033 0.0007 25 O :fxyy -0.0223 -0.0546 0.0098 0.0007 26 O :fxzz -0.0271 -0.0526 0.0000 0.0039 27 O :fxxx -0.6189 -1.4769 -0.0437 0.0745 28 O :fxyy -0.6189 -1.4769 0.1310 0.0745 29 O :fxzz -0.5752 -1.4997 0.0000 0.0352 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.1801 -0.8101 0.5456 0.0650 0.0715 -1.2301 0.0194 2 C :py -0.0035 -0.0745 -1.0340 0.0961 -0.0628 -2.8780 0.5348 3 C :py 0.0342 0.3848 4.7685 -0.4648 0.2933 12.1932 -2.1352 4 C :py -0.0226 -0.3495 -2.0054 -0.2220 -0.6108 -1.3188 0.0347 5 C :dyz -0.0024 0.0058 0.0203 0.1970 -0.3446 -0.0064 -0.3452 6 C :dyz -0.0056 -0.0277 -0.0985 -1.0009 1.7622 0.0243 2.0136 7 C :dyz -0.0255 0.0219 0.0490 0.6112 -1.3375 -0.0522 -0.8778 8 C :fxxy -0.0005 -0.0033 -0.0262 0.0026 -0.0015 -0.0655 0.0147 9 C :fyyy -0.0005 -0.0033 -0.0262 0.0026 -0.0015 -0.0655 0.0147 10 C :fyzz -0.0004 -0.0018 -0.0275 0.0057 0.0010 -0.0611 -0.0052 11 C :fxxy -0.0034 -0.0435 -0.4880 0.0551 -0.0233 -1.3123 0.1887 12 C :fyyy -0.0034 -0.0435 -0.4880 0.0551 -0.0233 -1.3123 0.1887 13 C :fyzz -0.0086 -0.0376 -0.4896 0.0419 -0.0333 -1.3222 0.4172 14 C :g500 -0.0001 0.0028 0.0095 0.0938 -0.1635 -0.0020 -0.1695 15 C :g500 -0.0001 0.0028 0.0095 0.0938 -0.1635 -0.0020 -0.1695 16 C :g500 -0.0007 0.0027 0.0096 0.0947 -0.1620 -0.0021 -0.1750 17 O :py -0.9136 0.2811 0.0353 -0.6193 -0.2581 -0.1245 -0.1714 18 O :py -0.0070 0.0398 0.0312 1.0923 0.7851 0.0927 -0.2048 19 O :py 0.0614 -0.1564 -0.1119 -4.1827 -2.9777 -0.3531 0.7600 20 O :py -0.0683 0.1197 0.1470 1.5505 1.6218 0.2483 0.4246 21 O :dyz 0.0015 0.0003 -0.0023 0.0004 0.0069 -0.0046 -0.0620 22 O :dyz 0.0022 0.0037 0.0079 -0.0044 0.0003 0.0084 0.1690 23 O :dyz 0.0123 0.0077 -0.0068 0.0159 0.0109 -0.0206 -0.9956 24 O :fxxy -0.0004 0.0006 0.0001 0.0182 0.0127 0.0007 -0.0044 25 O :fyyy -0.0004 0.0006 0.0001 0.0182 0.0127 0.0007 -0.0044 26 O :fyzz -0.0014 0.0009 0.0006 0.0175 0.0100 0.0013 -0.0021 27 O :fxxy -0.0059 0.0174 0.0113 0.4637 0.3251 0.0349 -0.0912 28 O :fyyy -0.0059 0.0174 0.0113 0.4637 0.3251 0.0349 -0.0912 29 O :fyzz -0.0101 0.0167 0.0110 0.4628 0.3337 0.0313 -0.0962 Orbital 8 9 10 11 1 C :py -0.0091 0.0778 0.0000 1.0288 2 C :py -0.1153 0.0389 -0.0000 -2.4919 3 C :py 0.5391 0.0034 0.0000 11.5703 4 C :py -0.0375 0.3854 0.0000 -1.3209 5 C :dyz -0.9923 0.5140 0.0000 -0.0422 6 C :dyz 6.0297 -3.1637 -0.0000 0.2794 7 C :dyz -1.0473 0.8540 0.0000 -0.1066 8 C :fxxy -0.0030 0.0012 -0.0458 -0.0965 9 C :fyyy -0.0030 0.0012 0.0153 -0.0965 10 C :fyzz -0.0042 -0.0235 -0.0000 -0.0947 11 C :fxxy -0.0634 -0.0758 -0.5702 -1.6601 12 C :fyyy -0.0634 -0.0758 0.1901 -1.6601 13 C :fyzz -0.0524 0.1500 -0.0000 -1.7185 14 C :g500 -0.5101 0.2620 -0.0641 -0.0223 15 C :g500 -0.5101 0.2620 0.0214 -0.0223 16 C :g500 -0.5158 0.2588 0.0000 -0.0238 17 O :py -0.2596 -0.5579 -0.0000 0.0240 18 O :py -1.4267 -3.5235 0.0000 0.1908 19 O :py 5.3162 12.9581 -0.0000 -0.6761 20 O :py -0.3948 -1.7018 -0.0000 0.1796 21 O :dyz 0.0270 0.0036 -0.0000 -0.0079 22 O :dyz -0.0818 0.0189 -0.0000 0.0319 23 O :dyz 0.3482 0.2928 0.0000 -0.0828 24 O :fxxy -0.0223 -0.0546 0.0098 0.0007 25 O :fyyy -0.0223 -0.0546 -0.0033 0.0007 26 O :fyzz -0.0271 -0.0526 0.0000 0.0039 27 O :fxxy -0.6189 -1.4769 0.1310 0.0745 28 O :fyyy -0.6189 -1.4769 -0.0437 0.0745 29 O :fyzz -0.5752 -1.4997 0.0000 0.0352 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :dxy -0.3992 0.0119 -1.1524 0.1243 -0.6098 2.6091 0.2171 2 C :dxy 2.0635 -0.1116 6.9584 -0.7473 2.7903 -11.8399 -1.0029 3 C :dxy -1.3047 -0.1608 -1.2404 0.1871 -0.3258 1.0479 0.1790 4 C :fxyz -0.0010 -0.0254 -0.0103 -0.1050 -0.0156 -0.0026 0.0191 5 C :fxyz 0.0022 0.1995 0.1015 1.0263 -0.1933 -0.0472 0.0789 6 C :g500 -0.1923 0.0082 -0.5929 0.0638 -0.3079 1.2453 0.1092 7 C :g500 -0.1923 0.0082 -0.5929 0.0638 -0.3079 1.2453 0.1092 8 C :g500 -0.1905 0.0143 -0.5968 0.0620 -0.2105 1.2682 0.0480 9 O :dxy -0.0062 0.0834 0.0012 -0.0158 -0.0113 0.0068 0.0080 10 O :dxy 0.0179 -0.2662 0.0017 0.0238 0.1168 -0.0735 1.0100 11 O :dxy -0.0391 1.0247 0.0776 -0.3511 -0.0093 0.0121 -0.7483 12 O :fxyz 0.0011 0.0007 0.0029 0.0097 0.0906 0.0223 -0.0061 13 O :fxyz -0.0030 -0.0091 -0.0218 -0.0792 -0.9988 -0.2559 0.0483 14 O :g500 -0.0018 0.0163 -0.0008 -0.0009 -0.0036 0.0023 0.0319 15 O :g500 -0.0018 0.0163 -0.0008 -0.0009 -0.0036 0.0023 0.0319 16 O :g500 -0.0018 0.0178 0.0006 0.0009 -0.0009 -0.0010 0.0350 Orbital 8 9 10 1 C :dxy 0.0000 0.0227 -0.0220 2 C :dxy 0.0000 -0.0908 0.1535 3 C :dxy 0.0000 0.0457 -0.0381 4 C :fxyz 0.0000 0.0634 1.1843 5 C :fxyz -0.0000 0.0229 -0.5728 6 C :g500 -0.2887 -0.0994 -0.0097 7 C :g500 0.2887 -0.0994 -0.0097 8 C :g500 -0.0000 0.6560 -0.0529 9 O :dxy 0.0000 0.0043 -0.0225 10 O :dxy 0.0000 0.0941 0.0371 11 O :dxy -0.0000 -0.1448 0.1028 13 O :fxyz 0.0000 0.2026 -0.0971 16 O :g500 -0.0000 0.0238 -0.0250 Total CPU time used in SIRIUS : 3.03 seconds Total wall time used in SIRIUS : 1.04 seconds Date and time (Linux) : Sat Jan 25 18:01:03 2020 Host name : nazare021.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6123 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.5219 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster MP2 energy : -112.8132650645030139 Iter. 1: Coupled cluster CC2 energy : -112.8130752445400162 Iter. 2: Coupled cluster CC2 energy : -112.8492849381847662 Iter. 3: Coupled cluster CC2 energy : -112.8339211462290876 Iter. 4: Coupled cluster CC2 energy : -112.7096264620354020 Iter. 5: Coupled cluster CC2 energy : -112.6490604654396464 Iter. 6: Coupled cluster CC2 energy : -112.6573728642475203 Iter. 7: Coupled cluster CC2 energy : -112.6918991896134656 Iter. 8: Coupled cluster CC2 energy : -112.7081452087259379 Iter. 9: Coupled cluster CC2 energy : -112.7664987275053647 Iter. 10: Coupled cluster CC2 energy : -112.7548706878109925 Iter. 11: Coupled cluster CC2 energy : -112.7748421153578988 Iter. 12: Coupled cluster CC2 energy : -112.7551926868640493 Iter. 13: Coupled cluster CC2 energy : -112.7316009923273583 Iter. 14: Coupled cluster CC2 energy : -112.5437137275815189 Iter. 15: Coupled cluster CC2 energy : -112.7427107067500742 Iter. 16: Coupled cluster CC2 energy : -112.7939196150853434 Iter. 17: Coupled cluster CC2 energy : -112.8617742691482846 Iter. 18: Coupled cluster CC2 energy : -112.8445315196819365 Iter. 19: Coupled cluster CC2 energy : -112.8829830403005303 Iter. 20: Coupled cluster CC2 energy : -112.8268720237191900 Iter. 21: Coupled cluster CC2 energy : -112.6994028913119621 Iter. 22: Coupled cluster CC2 energy : -112.7130506704376955 Iter. 23: Coupled cluster CC2 energy : -112.6227585187303930 Iter. 24: Coupled cluster CC2 energy : -112.9355245505299479 Iter. 25: Coupled cluster CC2 energy : -113.0186173420416083 Iter. 26: Coupled cluster CC2 energy : -112.9542485088563808 Iter. 27: Coupled cluster CC2 energy : -113.0074930451611408 Iter. 28: Coupled cluster CC2 energy : -113.0211172080138766 Iter. 29: Coupled cluster CC2 energy : -113.0501786671391073 Iter. 30: Coupled cluster CC2 energy : -113.0588117274941879 Iter. 31: Coupled cluster CC2 energy : -113.0682743118673272 Iter. 32: Coupled cluster CC2 energy : -113.0668021211012757 Iter. 33: Coupled cluster CC2 energy : -113.0668729046728203 Iter. 34: Coupled cluster CC2 energy : -113.0668641909691559 Iter. 35: Coupled cluster CC2 energy : -113.0668828338712188 Iter. 36: Coupled cluster CC2 energy : -113.0668846917945274 Iter. 37: Coupled cluster CC2 energy : -113.0668967267518781 Iter. 38: Coupled cluster CC2 energy : -113.0668991090973918 Iter. 39: Coupled cluster CC2 energy : -113.0669082625778969 Iter. 40: Coupled cluster CC2 energy : -113.0669114959578962 Iter. 41: Coupled cluster CC2 energy : -113.0669095621297089 Iter. 42: Coupled cluster CC2 energy : -113.0669106838798115 Iter. 43: Coupled cluster CC2 energy : -113.0669105649091932 Iter. 44: Coupled cluster CC2 energy : -113.0669104569043242 Iter. 45: Coupled cluster CC2 energy : -113.0669105725618380 Iter. 46: Coupled cluster CC2 energy : -113.0669106473058605 Iter. 47: Coupled cluster CC2 energy : -113.0669106644489545 Iter. 48: Coupled cluster CC2 energy : -113.0669106638915196 CC2 energy converged to within 0.10D-07 is -113.066910663892 Final 2-norm of the CC vector function: 4.73425321D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4110597073 Total MP2 energy: -112.8132650645 Total CC2 energy: -113.0669106639 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59270 Converging for 1 roots. Start vector guessed from diagonal ... selected element no.197 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1688620112 4.5949690654 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.898048652685290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.3951 % Double Excitation Contribution : 34.6049 % ||T1||/||T2|| : 1.3747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.552435 | | 3 3 | 1 1 | 197 | | 0.552455 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.213072 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.360074 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.213079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9115 Printed all single excitations greater than 0.161734 Printed all double excitations greater than 0.117652 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 1 roots. Start vector guessed from diagonal ... selected element no.197 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1454481554 3.9578456385 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.921462508516441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3802 % Double Excitation Contribution (+/-): 4.5349 % / 1.0848 % ||T1||/||T2|| : 4.0981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.665401 | | 3 3 | 1 1 | 197 | | 0.665355 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.172799 | | 3 2 3 2 | 2 1 1 1 | 198 166 | (+) 19669 | 0.050251 | | 3 2 3 2 | 1 2 1 1 | 197 167 | (+) 19473 | 0.050257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.194299 Printed all double excitations greater than 0.047412 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 1 roots. Start vector guessed from diagonal ... selected element no. 63 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2357421565 6.4148703944 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.831168507413551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4433 % Double Excitation Contribution : 16.5567 % ||T1||/||T2|| : 2.2450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.880546 | | 2 1 | 2 3 | 64 | | -0.186078 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.143822 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.110747 | | 2 1 1 1 | 4 34 2 2 | 35 89 | 14467 | 0.083582 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.132816 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.169097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.182695 Printed all double excitations greater than 0.081380 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 1 roots. Start vector guessed from diagonal ... selected element no. 63 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1974606037 5.3731763541 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.869450060175382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2429 % Double Excitation Contribution (+/-): 1.2953 % / 3.4618 % ||T1||/||T2|| : 4.4745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.233712 | | 2 1 | 1 3 | 63 | | 0.910047 | | 2 1 | 2 3 | 64 | | -0.200574 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.060832 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.079313 | | 2 1 1 1 | 4 34 2 2 | 35 89 | (-) 14467 | -0.043981 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.051842 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.059275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.195185 Printed all double excitations greater than 0.043621 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 1 roots. Start vector guessed from diagonal ... selected element no. 63 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2357421565 6.4148703944 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.831168507413551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4433 % Double Excitation Contribution : 16.5567 % ||T1||/||T2|| : 2.2450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.880546 | | 3 1 | 2 3 | 64 | | -0.186078 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.169097 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.132816 | | 3 1 1 1 | 4 34 3 2 | 66 89 | 14498 | 0.083582 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.143822 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.110747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.182695 Printed all double excitations greater than 0.081380 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 1 roots. Start vector guessed from diagonal ... selected element no. 63 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1974606037 5.3731763541 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.869450060175382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2429 % Double Excitation Contribution (+/-): 1.2953 % / 3.4618 % ||T1||/||T2|| : 4.4745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.233712 | | 3 1 | 1 3 | 63 | | 0.910047 | | 3 1 | 2 3 | 64 | | -0.200574 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.059275 | | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.051842 | | 3 1 1 1 | 4 34 3 2 | 66 89 | (-) 14498 | -0.043981 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.079313 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.060832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.195185 Printed all double excitations greater than 0.043621 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 1 roots. Start vector guessed from diagonal ... selected element no. 80 1 1.98961835D-01 3.10750336D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.19896183 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.00310750 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1909076138 5.1948604284 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.876003050066430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.4534 % Double Excitation Contribution : 25.5466 % ||T1||/||T2|| : 1.7072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.593634 | | 3 2 | 1 1 | 49 | | -0.593535 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.204891 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.204926 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.204890 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.204925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9341 Printed all single excitations greater than 0.172573 Printed all double excitations greater than 0.101087 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 1 roots. Start vector guessed from diagonal ... selected element no. 80 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1713399939 4.6623984045 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.895570669992381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9481 % Double Excitation Contribution (+/-): 0.7482 % / 6.3037 % ||T1||/||T2|| : 3.6305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.663741 | | 3 2 | 1 1 | 49 | | 0.663625 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.104764 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.095813 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.095782 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.104801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.192819 Printed all double excitations greater than 0.053111 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -113.0669106638915196 Iter. 1: Coupled cluster CCSD energy : -112.6632155027751452 Iter. 2: Coupled cluster CCSD energy : -112.8887351678314417 Iter. 3: Coupled cluster CCSD energy : -112.9082983224907650 Iter. 4: Coupled cluster CCSD energy : -112.8914624002075158 Iter. 5: Coupled cluster CCSD energy : -112.8755012870760623 Iter. 6: Coupled cluster CCSD energy : -112.8677115860387516 Iter. 7: Coupled cluster CCSD energy : -112.8644553584799013 Iter. 8: Coupled cluster CCSD energy : -112.8635767239410086 Iter. 9: Coupled cluster CCSD energy : -112.8634601105961934 Iter. 10: Coupled cluster CCSD energy : -112.8635546081921603 Iter. 11: Coupled cluster CCSD energy : -112.8635038559810937 Iter. 12: Coupled cluster CCSD energy : -112.8635200202071331 Iter. 13: Coupled cluster CCSD energy : -112.8635398069394142 Iter. 14: Coupled cluster CCSD energy : -112.8635634674973147 Iter. 15: Coupled cluster CCSD energy : -112.8635739206805653 Iter. 16: Coupled cluster CCSD energy : -112.8635783656026064 Iter. 17: Coupled cluster CCSD energy : -112.8635775534298205 Iter. 18: Coupled cluster CCSD energy : -112.8635781239366054 Iter. 19: Coupled cluster CCSD energy : -112.8635780852127226 Iter. 20: Coupled cluster CCSD energy : -112.8635781415935639 Iter. 21: Coupled cluster CCSD energy : -112.8635782557895197 Iter. 22: Coupled cluster CCSD energy : -112.8635783262539150 Iter. 23: Coupled cluster CCSD energy : -112.8635783492383808 Iter. 24: Coupled cluster CCSD energy : -112.8635783504493020 CCSD energy converged to within 0.10D-07 is -112.863578350449 Final 2-norm of the CC vector function: 6.84347267D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4110597073 Total RSTAR energy: -113.0669106639 Total CCSD energy: -112.8635783504 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59270 Converging for 1 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1451929839 3.9509020695 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.718385366549427 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1900 % Double Excitation Contribution : 11.8100 % ||T1||/||T2|| : 2.7326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | -0.335386 | | 2 2 | 1 1 | 166 | | 0.598396 | | 3 3 | 1 1 | 197 | | 0.598512 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.134042 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.163193 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.134068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.187819 Printed all double excitations greater than 0.068731 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 1 roots. Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0348027084 0.9470298702 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.828775642034643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8958 % Double Excitation Contribution (+/-): 1.4971 % / 1.6071 % ||T1||/||T2|| : 5.5870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.676151 | | 3 3 | 1 1 | 197 | | 0.676124 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | -0.048259 | | 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.057293 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | -0.048258 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.057291 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.078155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.196871 Printed all double excitations greater than 0.035238 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 1 roots. Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1139429263 3.1005447456 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.749635424149048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1611 % Double Excitation Contribution : 10.8389 % ||T1||/||T2|| : 2.8681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.916115 | | 2 1 | 2 3 | 64 | | -0.211744 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.091106 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.110658 | | 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.072170 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.184740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.188850 Printed all double excitations greater than 0.065845 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 1 roots. Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0797080820 2.1689672452 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.783870268404513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7459 % Double Excitation Contribution (+/-): 0.3571 % / 1.8970 % ||T1||/||T2|| : 6.5851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.940252 | | 2 1 | 2 3 | 64 | | -0.222292 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.033431 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.058542 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.067810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.197733 Printed all double excitations greater than 0.030027 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 1 roots. Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1139429263 3.1005447456 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.749635424149034 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1611 % Double Excitation Contribution : 10.8389 % ||T1||/||T2|| : 2.8681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.916115 | | 3 1 | 2 3 | 64 | | -0.211744 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.091106 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.184740 | | 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.072170 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.110658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.188850 Printed all double excitations greater than 0.065845 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 1 roots. Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0797080820 2.1689672452 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.783870268404499 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7459 % Double Excitation Contribution (+/-): 0.3571 % / 1.8970 % ||T1||/||T2|| : 6.5851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.940252 | | 3 1 | 2 3 | 64 | | -0.222292 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.067810 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.058542 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.033431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.197733 Printed all double excitations greater than 0.030027 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 1 roots. Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0683704501 1.8604545863 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.795207900348601 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4821 % Double Excitation Contribution : 13.5179 % ||T1||/||T2|| : 2.5293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.644492 | | 3 2 | 1 1 | 49 | | -0.644388 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | 0.109436 | | 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | -0.109454 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.127746 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.127770 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.127747 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.127771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.185991 Printed all double excitations greater than 0.073533 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 1 roots. Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0545121020 1.4833497506 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.809066248485109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3254 % Double Excitation Contribution (+/-): 0.5854 % / 3.0892 % ||T1||/||T2|| : 5.1199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.680161 | | 3 2 | 1 1 | 49 | | 0.680039 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | -0.039218 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | 0.062659 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | -0.039224 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | 0.062670 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.059344 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.048078 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.048068 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.059358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.196291 Printed all double excitations greater than 0.038339 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -112.8635783504493020 Iter. 1: Coupled cluster CC3 energy : -112.9404590472664722 Iter. 2: Coupled cluster CC3 energy : -112.9357211594294057 Iter. 3: Coupled cluster CC3 energy : -112.9791297815126825 Iter. 4: Coupled cluster CC3 energy : -113.0120743056378956 Iter. 5: Coupled cluster CC3 energy : -113.0032199193458808 Iter. 6: Coupled cluster CC3 energy : -113.0060260943259465 Iter. 7: Coupled cluster CC3 energy : -113.0047374066114827 Iter. 8: Coupled cluster CC3 energy : -113.0048740605492696 Iter. 9: Coupled cluster CC3 energy : -113.0048416697601823 Iter. 10: Coupled cluster CC3 energy : -113.0048174094220599 Iter. 11: Coupled cluster CC3 energy : -113.0047847672879016 Iter. 12: Coupled cluster CC3 energy : -113.0047599452944525 Iter. 13: Coupled cluster CC3 energy : -113.0047289987268613 Iter. 14: Coupled cluster CC3 energy : -113.0047157551054511 Iter. 15: Coupled cluster CC3 energy : -113.0047140254120848 Iter. 16: Coupled cluster CC3 energy : -113.0047154830473204 Iter. 17: Coupled cluster CC3 energy : -113.0047152959096763 Iter. 18: Coupled cluster CC3 energy : -113.0047153346715305 Iter. 19: Coupled cluster CC3 energy : -113.0047152931594638 Iter. 20: Coupled cluster CC3 energy : -113.0047153060532992 Iter. 21: Coupled cluster CC3 energy : -113.0047153292199198 Iter. 22: Coupled cluster CC3 energy : -113.0047153566902693 Iter. 23: Coupled cluster CC3 energy : -113.0047153670629143 Iter. 24: Coupled cluster CC3 energy : -113.0047153755015898 CC3 energy converged to within 0.10D-07 is -113.004715375502 Final 2-norm of the CC vector function: 2.43055497D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4110597073 Total RSTAR energy: -112.8635783504 Total CC3 energy: -113.0047153755 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59270 Converging for 1 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector 1 1.75478123D-01 4.39334908D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.17547812 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.04393349 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.59425372D-01 6.03043213D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15942537 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.06030432 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.53825143D-01 6.15790276D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15382514 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.06157903 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.52358673D-01 6.85753272D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15235867 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.06857533 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.52662173D-01 6.72967187D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15266217 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.06729672 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.52483537D-01 6.70732904D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15248354 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.06707329 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.52558918D-01 6.70051098D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15255892 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.06700511 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.52743650D-01 6.70436184D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15274365 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.06704362 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.52839480D-01 6.66860531D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15283948 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.06668605 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.52864163D-01 6.66085821D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15286416 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.06660858 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.52850247D-01 6.65974955D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15285025 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.06659750 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.52989974D-01 6.66091898D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15298997 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.06660919 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.52980358D-01 6.65885492D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15298036 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.06658855 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.53465805D-01 6.60794440D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15346580 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.06607944 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.53444715D-01 6.62167510D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15344472 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.06621675 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.53242544D-01 6.63660632D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15324254 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.06636606 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.53245566D-01 6.63749428D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15324557 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.06637494 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.52713952D-01 6.63456658D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15271395 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.06634567 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.52885470D-01 6.62112314D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15288547 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.06621123 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.52752608D-01 6.63893593D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15275261 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.06638936 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.145193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1445856529 3.9343757529 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.860129722581277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.2836 % Double Excitation Contribution : 29.7164 % ||T1||/||T2|| : 1.5379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.579036 | | 3 3 | 1 1 | 197 | | -0.579039 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.300783 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.160350 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.300812 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.160363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.167671 Printed all double excitations greater than 0.109026 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144586 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144620 3.935304 Converged root to diff. -0.000034 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.860095608311767 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.3138 % Double Excitation Contribution : 29.6862 % ||T1||/||T2|| : 1.5390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.579173 | | 3 3 | 1 1 | 197 | | -0.579162 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.300587 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.160258 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.300612 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.160269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.167707 Printed all double excitations greater than 0.108970 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 1 roots. Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.034803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1103700513 3.0033218698 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.894345324251489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9216 % Double Excitation Contribution (+/-): 3.0062 % / 2.0722 % ||T1||/||T2|| : 4.3233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.244027 | | 2 2 | 1 1 | 166 | | 0.647660 | | 3 3 | 1 1 | 197 | | 0.647654 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.066252 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.066252 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.137201 | | 3 2 3 2 | 2 1 1 1 | 198 166 | (+) 19669 | 0.052748 | | 3 2 3 2 | 1 2 1 1 | 197 167 | (+) 19473 | 0.052748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.194855 Printed all double excitations greater than 0.045071 Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.110370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111062 3.022152 Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.111062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111066 3.022259 Converged root to diff. -0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.893649382338850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8739 % Double Excitation Contribution (+/-): 4.0675 % / 2.0586 % ||T1||/||T2|| : 3.9145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.251605 | | 2 2 | 1 1 | 166 | | 0.641868 | | 3 3 | 1 1 | 197 | | 0.641867 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.066237 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.066237 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.166847 | | 3 2 3 2 | 2 1 1 1 | 198 166 | (+) 19669 | 0.059382 | | 3 2 3 2 | 1 2 1 1 | 197 167 | (+) 19473 | 0.059382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.193777 Printed all double excitations greater than 0.049502 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 1 roots. Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.113943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1580661399 4.3011984629 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.846649235621825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3795 % Double Excitation Contribution : 12.6205 % ||T1||/||T2|| : 2.6313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.915171 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.082619 | | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.109700 | | 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.076595 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.111902 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.089427 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.122113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.186954 Printed all double excitations greater than 0.071051 Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.158066 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156944 4.270650 Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.156944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156973 4.271465 Converged root to diff. -0.000030 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.847741923869677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1567 % Double Excitation Contribution : 12.8433 % ||T1||/||T2|| : 2.6050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.914113 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.084364 | | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.109649 | | 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.076465 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.112954 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.091547 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.124008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.186716 Printed all double excitations greater than 0.071675 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 1 roots. Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.079708 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1240890758 3.3766355188 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.880626299668080 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4708 % Double Excitation Contribution (+/-): 1.5207 % / 3.0086 % ||T1||/||T2|| : 4.5912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.235224 | | 2 1 | 1 3 | 63 | | 0.925931 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.065986 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.081839 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.085617 | | 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.059443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.195418 Printed all double excitations greater than 0.042564 Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.124089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122873 3.343545 Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.122873 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122900 3.344292 Converged root to diff. -0.000027 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.881814897648624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3114 % Double Excitation Contribution (+/-): 1.5851 % / 3.1036 % ||T1||/||T2|| : 4.5087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.238599 | | 2 1 | 1 3 | 63 | | 0.924633 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.067477 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.083734 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.087740 | | 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.060756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.195255 Printed all double excitations greater than 0.043306 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 1 roots. Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.113943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1580661399 4.3011984629 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.846649235621840 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3795 % Double Excitation Contribution : 12.6205 % ||T1||/||T2|| : 2.6313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.915171 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.089427 | | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.109700 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.111902 | | 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.076595 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.082619 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.122113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.186954 Printed all double excitations greater than 0.071051 Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.158066 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156944 4.270650 Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.156944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156973 4.271465 Converged root to diff. -0.000030 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.847741923869705 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1567 % Double Excitation Contribution : 12.8433 % ||T1||/||T2|| : 2.6050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.914113 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.091547 | | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.109649 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.112954 | | 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.076465 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.084364 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.124008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.186716 Printed all double excitations greater than 0.071675 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 1 roots. Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.079708 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1240890758 3.3766355188 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.880626299668094 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4708 % Double Excitation Contribution (+/-): 1.5207 % / 3.0086 % ||T1||/||T2|| : 4.5912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.235224 | | 3 1 | 1 3 | 63 | | 0.925931 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.081839 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.085617 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.065986 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.059443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.195418 Printed all double excitations greater than 0.042564 Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.124089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122873 3.343545 Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.122873 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122900 3.344292 Converged root to diff. -0.000027 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.881814897648638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3114 % Double Excitation Contribution (+/-): 1.5851 % / 3.1036 % ||T1||/||T2|| : 4.5087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.238599 | | 3 1 | 1 3 | 63 | | 0.924633 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.083734 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.087740 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.067477 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.060756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.195255 Printed all double excitations greater than 0.043306 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 1 roots. Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.068370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1470861218 4.0024169722 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.857629253701788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.8359 % Double Excitation Contribution : 32.1641 % ||T1||/||T2|| : 1.4523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.569666 | | 3 2 | 1 1 | 49 | | -0.569577 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.237158 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.237202 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.237161 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.237200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9349 Printed all single excitations greater than 0.164725 Printed all double excitations greater than 0.113427 Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144899 3.942914 Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144973 3.944903 Converged root to diff. -0.000073 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.859742851502176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.7908 % Double Excitation Contribution : 37.2092 % ||T1||/||T2|| : 1.2990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.547544 | | 3 2 | 1 1 | 49 | | -0.547458 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.261080 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.261128 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.261084 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.261125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9339 Printed all single excitations greater than 0.158481 Printed all double excitations greater than 0.121999 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 1 roots. Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.054512 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1362711600 3.7081268927 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.868444215456037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0117 % Double Excitation Contribution (+/-): 0.3968 % / 7.5915 % ||T1||/||T2|| : 3.3939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.664010 | | 3 2 | 1 1 | 49 | | 0.663917 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.119326 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.094459 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.094443 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.119346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.191845 Printed all double excitations greater than 0.056527 Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135903 3.698102 Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135903 3.698114 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.868812180764110 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9007 % Double Excitation Contribution (+/-): 0.3749 % / 9.7244 % ||T1||/||T2|| : 2.9836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.655798 | | 3 2 | 1 1 | 49 | | 0.655719 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.138727 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.115267 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.115251 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.138746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.189632 Printed all double excitations greater than 0.063559 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.4110597073 Total MP2 energy: -112.8132650645 Total CC2 energy: -113.0669106639 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1688620 | 4.59497 | 37060.927 | 65.40 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1454482 | 3.95785 | 31922.180 | 94.38 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2357422 | 6.41487 | 51739.422 | 83.44 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1974606 | 5.37318 | 43337.593 | 95.24 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2357422 | 6.41487 | 51739.422 | 83.44 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1974606 | 5.37318 | 43337.593 | 95.24 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1909076 | 5.19486 | 41899.378 | 74.45 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1713400 | 4.66240 | 37604.782 | 92.95 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8980486527 1 ^3A1 -112.9214625085 1 ^1B1 -112.8311685074 1 ^3B1 -112.8694500602 1 ^1B2 -112.8311685074 1 ^3B2 -112.8694500602 1 ^1A2 -112.8760030501 1 ^3A2 -112.8955706700 Total SCF energy: -112.4110597073 Total RSTAR energy: -113.0669106639 Total CCSD energy: -112.8635783504 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1451930 | 3.95090 | 31866.176 | 88.19 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0348027 | 0.94703 | 7638.312 | 96.90 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1139429 | 3.10054 | 25007.582 | 89.16 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.0797081 | 2.16897 | 17493.902 | 97.75 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1139429 | 3.10054 | 25007.582 | 89.16 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.0797081 | 2.16897 | 17493.902 | 97.75 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.0683705 | 1.86045 | 15005.579 | 86.48 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.0545121 | 1.48335 | 11964.023 | 96.33 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7183853665 1 ^3A1 -112.8287756420 1 ^1B1 -112.7496354241 1 ^3B1 -112.7838702684 1 ^1B2 -112.7496354241 1 ^3B2 -112.7838702684 1 ^1A2 -112.7952079003 1 ^3A2 -112.8090662485 Total SCF energy: -112.4110597073 Total RSTAR energy: -112.8635783504 Total CC3 energy: -113.0047153755 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1446198 | 3.93530 | 31740.370 | 70.31 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1110660 | 3.02226 | 24376.168 | 93.87 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1569735 | 4.27146 | 34451.690 | 87.16 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1229005 | 3.34429 | 26973.537 | 95.31 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1569735 | 4.27146 | 34451.690 | 87.16 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1229005 | 3.34429 | 26973.537 | 95.31 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1449725 | 3.94490 | 31817.791 | 62.79 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1359032 | 3.69811 | 29827.303 | 89.90 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8600956083 1 ^3A1 -112.8936493823 1 ^1B1 -112.8477419239 1 ^3B1 -112.8818148976 1 ^1B2 -112.8477419239 1 ^3B2 -112.8818148976 1 ^1A2 -112.8597428515 1 ^3A2 -112.8688121808 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 17700.002 4438.661 Date and time (Linux) : Sat Jan 25 19:15:02 2020 Host name : nazare021.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 hours 55 minutes 8 seconds Total wall time used in DALTON: 1 hour 14 minutes 1 second Date and time (Linux) : Sat Jan 25 19:15:02 2020 Host name : nazare021.cluster