************************************************************************ *************** 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 13:32:22 2020 Host name : nazare054.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .MAX IT 100 .FREEZE 2 0 *CCEXCI .NCCEXCI 2 2 2 2 2 2 2 2 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 3.000 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 8 : 0.00000000 0.00000000 1.28594782 Isotope 1 6 : 0.00000000 0.00000000 -1.71405218 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- C 12.000000 O 15.994915 Total mass: 27.994915 amu Natural abundance: 98.663 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] O 1 8.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 14.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.7140521770 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2859478230 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 C z 3 2 O z 6 Symmetry B1 ( 2) 3 C x 1 4 O x 4 Symmetry B2 ( 3) 5 C y 2 6 O y 5 Interatomic separations (in Angstrom): -------------------------------------- C O ------ ------ C : 0.000000 O : 1.587532 0.000000 Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.587532 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 17.279406 0.000000 1.000000 0.000000 IC 17.279406 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 29247.48 MHz ( 0.975591 cm-1) @ Nuclear repulsion energy : 16.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 60 32 32 16 Symmetry A1 ( 1) 1 C s 1 2 C s 2 3 C s 3 4 C s 4 5 C s 5 6 C pz 8 7 C pz 11 8 C pz 14 9 C pz 17 10 C dxx 18 11 C dyy 21 12 C dzz 23 13 C dxx 24 14 C dyy 27 15 C dzz 29 16 C dxx 30 17 C dyy 33 18 C dzz 35 19 C fxxz 38 20 C fyyz 43 21 C fzzz 45 22 C fxxz 48 23 C fyyz 53 24 C fzzz 55 25 C g500 56 26 C g500 59 27 C g500 61 28 C g500 66 29 C g500 68 30 C g500 70 31 O s 71 32 O s 72 33 O s 73 34 O s 74 35 O s 75 36 O pz 78 37 O pz 81 38 O pz 84 39 O pz 87 40 O dxx 88 41 O dyy 91 42 O dzz 93 43 O dxx 94 44 O dyy 97 45 O dzz 99 46 O dxx 100 47 O dyy 103 48 O dzz 105 49 O fxxz 108 50 O fyyz 113 51 O fzzz 115 52 O fxxz 118 53 O fyyz 123 54 O fzzz 125 55 O g500 126 56 O g500 129 57 O g500 131 58 O g500 136 59 O g500 138 60 O g500 140 Symmetry B1 ( 2) 61 C px 6 62 C px 9 63 C px 12 64 C px 15 65 C dxz 20 66 C dxz 26 67 C dxz 32 68 C fxxx 36 69 C fxyy 39 70 C fxzz 41 71 C fxxx 46 72 C fxyy 49 73 C fxzz 51 74 C g500 58 75 C g500 63 76 C g500 65 77 O px 76 78 O px 79 79 O px 82 80 O px 85 81 O dxz 90 82 O dxz 96 83 O dxz 102 84 O fxxx 106 85 O fxyy 109 86 O fxzz 111 87 O fxxx 116 88 O fxyy 119 89 O fxzz 121 90 O g500 128 91 O g500 133 92 O g500 135 Symmetry B2 ( 3) 93 C py 7 94 C py 10 95 C py 13 96 C py 16 97 C dyz 22 98 C dyz 28 99 C dyz 34 100 C fxxy 37 101 C fyyy 42 102 C fyzz 44 103 C fxxy 47 104 C fyyy 52 105 C fyzz 54 106 C g500 60 107 C g500 67 108 C g500 69 109 O py 77 110 O py 80 111 O py 83 112 O py 86 113 O dyz 92 114 O dyz 98 115 O dyz 104 116 O fxxy 107 117 O fyyy 112 118 O fyzz 114 119 O fxxy 117 120 O fyyy 122 121 O fyzz 124 122 O g500 130 123 O g500 137 124 O g500 139 Symmetry A2 ( 4) 125 C dxy 19 126 C dxy 25 127 C dxy 31 128 C fxyz 40 129 C fxyz 50 130 C g500 57 131 C g500 62 132 C g500 64 133 O dxy 89 134 O dxy 95 135 O dxy 101 136 O fxyz 110 137 O fxyz 120 138 O g500 127 139 O g500 132 140 O g500 134 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 -0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 -0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 -0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.00326952 0.00831030 0.02772016 Time used in DERHAM is 0.12 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.27 seconds Total CPU time used in HERMIT: 4.58 seconds Total wall time used in HERMIT: 1.16 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 2 2 2 2 NCCEXCI for triplet: 2 2 2 2 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -20.681852 -11.339772 -1.395551 -0.804454 -0.522498 -0.260772 Huckel EWMO eigenvalues for symmetry : 2 -0.653420 -0.369680 Huckel EWMO eigenvalues for symmetry : 3 -0.653420 -0.369680 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Sat Jan 25 13:32:23 2020 Host name : nazare054.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.16 seconds WALL time used in FORMSUP is 0.58 seconds @ 1 -112.304736869 2.15D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 1.996611 @ MULPOP C 0.95; O -0.95; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.330156714 2.07D+00 -2.54D-02 5 1 1 0 Virial theorem: -V/T = 2.022971 @ MULPOP C -0.20; O 0.20; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -112.533660047 1.88D-01 -2.04D-01 5 1 1 0 Virial theorem: -V/T = 2.008691 @ MULPOP C 0.38; O -0.38; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -112.537742379 9.96D-02 -4.08D-03 5 1 1 0 Virial theorem: -V/T = 2.008687 @ MULPOP C 0.44; O -0.44; 4 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 5 -112.539381797 5.45D-02 -1.64D-03 5 1 1 0 Virial theorem: -V/T = 2.008718 @ MULPOP C 0.44; O -0.44; 5 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 6 -112.540567460 2.74D-02 -1.19D-03 5 1 1 0 Virial theorem: -V/T = 2.008650 @ MULPOP C 0.44; O -0.44; 6 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 7 -112.540948875 4.86D-03 -3.81D-04 5 1 1 0 Virial theorem: -V/T = 2.008538 @ MULPOP C 0.44; O -0.44; 7 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 8 -112.540959414 1.06D-03 -1.05D-05 5 1 1 0 Virial theorem: -V/T = 2.008510 @ MULPOP C 0.45; O -0.45; ----------------------------------------------------------------------------- @ 9 -112.540959823 2.05D-04 -4.09D-07 5 1 1 0 Virial theorem: -V/T = 2.008501 @ MULPOP C 0.45; O -0.45; ----------------------------------------------------------------------------- @ 10 -112.540959826 1.59D-05 -3.45D-09 5 1 1 0 Virial theorem: -V/T = 2.008500 @ MULPOP C 0.45; O -0.45; ----------------------------------------------------------------------------- @ 11 -112.540959826 3.42D-06 -2.96D-11 5 1 1 0 Virial theorem: -V/T = 2.008500 @ MULPOP C 0.45; O -0.45; ----------------------------------------------------------------------------- @ 12 -112.540959826 1.33D-06 -1.08D-12 5 1 1 0 Virial theorem: -V/T = 2.008500 @ MULPOP C 0.45; O -0.45; ----------------------------------------------------------------------------- @ 13 -112.540959826 3.17D-07 0.00D+00 5 1 1 0 @ *** DIIS converged in 13 iterations ! @ Converged SCF energy, gradient: -112.540959826232 3.17D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -20.64444178 -11.51829816 -1.27997271 -0.80288471 -0.53183197 0.17249940 0.18647759 0.33808327 0.46769489 0.54519784 0.70779360 0.78189778 0.85910526 1.19308166 1.27359939 1.55824483 1.68236325 1.85982377 1.96214866 1.97784510 2.06826520 2.34608576 2.45655404 3.38466574 3.53306819 2 B1 -0.49851735 0.00073358 0.27469515 0.56868208 0.68078065 0.95733612 1.48975768 1.76689278 1.82687262 1.97162791 2.23913639 2.47319337 3.44980222 3.78339638 3.89150064 4.15899568 4.60359132 5.02121362 5.97349575 6.10109284 6.15300933 3 B2 -0.49851735 0.00073358 0.27469515 0.56868208 0.68078065 0.95733612 1.48975768 1.76689278 1.82687262 1.97162791 2.23913639 2.47319337 3.44980222 3.78339638 3.89150064 4.15899568 4.60359132 5.02121362 5.97349575 6.10109284 6.15300933 4 A2 0.54519784 1.27359939 1.68236325 1.96214866 3.53306819 3.76434351 4.19041418 4.98224382 5.27591019 6.20411203 7.32817640 9.35218740 9.47926361 11.61047885 12.15096451 21.39888275 E(LUMO) : 0.00073358 au (symmetry 2) - E(HOMO) : -0.49851735 au (symmetry 3) ------------------------------------------ gap : 0.49925093 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.853 1.012 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.540959826232 @ Nuclear repulsion: 16.000000000000 @ Electronic energy: -128.540959826232 @ Final gradient norm: 0.000000317092 Date and time (Linux) : Sat Jan 25 13:32:24 2020 Host name : nazare054.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 25Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :s 0.0000 1.0020 -0.0042 -0.0033 0.0018 -0.0060 -0.0097 2 C :s 0.0001 0.0054 0.2702 0.9101 0.2829 0.3744 0.1382 3 C :s 0.0009 0.0059 -0.0000 0.0188 -0.0257 0.6315 1.2277 4 C :s -0.0024 -0.0147 -0.0196 0.0144 0.0542 0.2191 -0.0179 5 C :s -0.0001 -0.0054 -0.0368 -0.1131 0.1526 -1.9111 -6.0370 6 C :pz 0.0002 0.0169 0.1518 -0.0574 -0.7063 0.2492 -0.3149 7 C :pz 0.0001 -0.0093 0.0053 0.0060 0.0029 0.2788 0.0761 8 C :pz -0.0018 -0.0095 -0.0465 -0.0116 0.0477 -1.2238 -0.5057 9 C :pz -0.0001 -0.0040 -0.0263 -0.0094 0.0938 1.5719 -0.9153 10 C :dxx -0.0001 -0.0008 -0.0001 0.0021 0.0028 -0.0146 -0.0193 11 C :dyy -0.0001 -0.0008 -0.0001 0.0021 0.0028 -0.0146 -0.0193 12 C :dzz 0.0002 -0.0015 0.0025 0.0043 -0.0008 -0.0010 -0.0225 13 C :dxx 0.0008 0.0038 -0.0065 -0.0063 -0.0036 0.1770 0.2396 14 C :dyy 0.0008 0.0038 -0.0065 -0.0063 -0.0036 0.1770 0.2396 15 C :dzz -0.0011 0.0075 0.0066 -0.0094 -0.0240 0.0493 0.3049 16 C :dxx 0.0001 0.0013 -0.0043 0.0054 -0.0099 0.4177 0.8554 17 C :dyy 0.0001 0.0013 -0.0043 0.0054 -0.0099 0.4177 0.8554 18 C :dzz -0.0003 0.0016 0.0036 0.0061 -0.0139 0.5948 0.6798 22 C :fxxz 0.0001 0.0004 0.0023 0.0006 -0.0022 0.1386 0.0369 23 C :fyyz 0.0001 0.0004 0.0023 0.0006 -0.0022 0.1386 0.0369 24 C :fzzz -0.0001 0.0008 0.0048 0.0009 -0.0008 0.1566 0.0134 26 C :g500 -0.0001 -0.0005 0.0006 0.0014 0.0006 -0.0117 -0.0083 27 C :g500 0.0000 -0.0009 0.0002 0.0017 0.0012 -0.0036 -0.0106 29 C :g500 0.0000 -0.0009 0.0002 0.0017 0.0012 -0.0036 -0.0106 30 C :g500 0.0001 -0.0005 0.0003 0.0012 0.0006 0.0050 -0.0112 31 O :s 1.0017 0.0000 -0.0075 -0.0002 0.0021 -0.0143 0.0171 32 O :s 0.0056 0.0004 0.8809 -0.3480 0.1387 -0.2399 0.2777 33 O :s 0.0003 -0.0001 0.0052 -0.0063 0.0008 0.1479 -0.2023 34 O :s -0.0030 -0.0006 -0.0093 -0.0011 -0.0001 0.2460 -0.3294 35 O :s -0.0020 -0.0004 -0.0226 -0.0505 0.0675 -2.0723 2.6691 36 O :pz -0.0094 -0.0002 -0.0637 -0.3234 0.6165 0.3561 -0.1605 37 O :pz 0.0065 -0.0011 0.0036 0.0056 -0.0004 0.0493 -0.1210 38 O :pz 0.0005 0.0044 -0.0207 -0.0015 -0.0235 -0.2176 0.4849 39 O :pz 0.0020 0.0003 0.0085 0.0148 0.0264 0.7224 -0.7875 43 O :dxx 0.0021 -0.0000 -0.0039 -0.0001 0.0009 0.0080 -0.0131 44 O :dyy 0.0021 -0.0000 -0.0039 -0.0001 0.0009 0.0080 -0.0131 45 O :dzz 0.0009 0.0002 -0.0005 0.0030 -0.0044 0.0163 -0.0224 46 O :dxx 0.0002 -0.0001 0.0023 -0.0030 0.0009 0.1678 -0.2317 47 O :dyy 0.0002 -0.0001 0.0023 -0.0030 0.0009 0.1678 -0.2317 48 O :dzz 0.0009 -0.0006 0.0092 0.0097 -0.0200 0.1029 -0.1304 52 O :fxxz 0.0003 -0.0004 0.0025 0.0013 0.0014 0.0267 -0.0544 53 O :fyyz 0.0003 -0.0004 0.0025 0.0013 0.0014 0.0267 -0.0544 54 O :fzzz 0.0002 -0.0004 0.0005 -0.0011 0.0057 0.0335 -0.0696 Orbital 8 9 10 11 12 13 14 1 C :s 0.0017 -0.0133 0.0000 0.0113 0.0588 0.0283 0.0449 2 C :s 0.2951 -0.0579 0.0000 0.1224 0.8480 0.2461 0.2844 3 C :s 0.1453 -0.3513 -0.0000 -0.1649 -3.3179 -1.0053 -1.0026 4 C :s 0.3651 1.7569 0.0000 -0.5202 2.9541 1.2284 0.2149 5 C :s -1.8981 -0.0407 0.0000 -2.6264 8.1145 -0.4096 -0.4175 6 C :pz 0.7861 -0.0540 0.0000 0.0240 -0.0478 -0.9030 0.6898 7 C :pz -0.6938 -0.6825 0.0000 0.8463 -0.0548 -1.1207 4.4610 8 C :pz 3.1091 3.4666 -0.0000 -4.1296 0.4790 4.5762 -19.0055 9 C :pz -2.1729 0.0978 -0.0000 -1.5864 0.9136 -2.0764 -0.3626 10 C :dxx 0.0166 -0.0008 -0.2004 -0.0232 0.0135 0.1024 0.0969 11 C :dyy 0.0166 -0.0008 0.2004 -0.0232 0.0135 0.1024 0.0969 12 C :dzz -0.0250 0.0388 -0.0000 0.0429 0.1194 -0.1669 -0.2483 13 C :dxx -0.0561 -0.0323 1.0348 0.0956 -0.4922 -0.6725 -0.7116 14 C :dyy -0.0561 -0.0323 -1.0348 0.0956 -0.4922 -0.6725 -0.7116 15 C :dzz 0.1503 -0.2157 -0.0000 -0.2227 -1.0430 0.7335 1.1840 16 C :dxx 0.2538 -0.0770 -0.6501 -0.1657 -2.1256 -0.0690 -0.2319 17 C :dyy 0.2538 -0.0770 0.6501 -0.1657 -2.1256 -0.0690 -0.2319 18 C :dzz -0.1028 0.8562 -0.0000 -0.5404 -1.4249 -1.6620 -2.4957 19 C :fxxz -0.0177 -0.0114 -0.0002 0.0180 -0.0037 -0.0314 0.0871 20 C :fyyz -0.0177 -0.0114 0.0002 0.0180 -0.0037 -0.0314 0.0871 21 C :fzzz -0.0169 -0.0161 -0.0000 0.0140 -0.0054 -0.0211 0.0885 22 C :fxxz -0.3163 -0.3234 -0.0017 0.3602 -0.0453 -0.5192 1.9053 23 C :fyyz -0.3163 -0.3234 0.0017 0.3602 -0.0453 -0.5192 1.9053 24 C :fzzz -0.3492 -0.1957 0.0000 0.3012 -0.0145 -0.5762 1.9174 25 C :g500 0.0075 -0.0026 -0.0964 -0.0120 -0.0050 0.0456 0.0475 26 C :g500 0.0149 -0.0053 0.0000 -0.0241 -0.0099 0.0911 0.0949 27 C :g500 -0.0030 0.0100 -0.0961 0.0126 0.0377 -0.0332 -0.0698 28 C :g500 0.0075 -0.0026 0.0964 -0.0120 -0.0050 0.0456 0.0475 29 C :g500 -0.0030 0.0100 0.0961 0.0126 0.0377 -0.0332 -0.0698 30 C :g500 -0.0138 0.0259 -0.0000 0.0116 0.0481 -0.0838 -0.1200 31 O :s 0.0247 0.0542 -0.0000 0.1204 -0.0304 0.0333 0.0024 32 O :s -0.0532 0.0309 -0.0000 0.1635 -0.0256 0.1200 -0.0044 33 O :s -0.2921 -0.4919 0.0000 -1.4131 0.4389 -0.4558 -0.1827 34 O :s -0.4017 -0.0316 -0.0000 -1.8752 0.5958 -0.7435 -1.0207 35 O :s 2.8692 0.0500 -0.0000 12.1000 -3.9752 5.8890 8.0692 36 O :pz 0.4943 -0.3583 -0.0000 0.2407 0.1432 -0.3808 -0.3403 37 O :pz 0.0259 0.3538 0.0000 -0.5878 -0.1324 0.5062 0.6624 38 O :pz -0.1036 -1.6029 0.0000 2.3345 0.5416 -1.9583 -2.4060 39 O :pz -0.1825 2.3831 -0.0000 -3.5053 0.1779 -0.6298 -2.5356 40 O :dxx -0.0112 -0.0186 -0.0037 -0.0475 0.0123 -0.0133 -0.0039 41 O :dyy -0.0112 -0.0186 0.0037 -0.0475 0.0123 -0.0133 -0.0039 42 O :dzz -0.0072 -0.0219 0.0000 -0.0492 0.0126 -0.0117 0.0020 43 O :dxx -0.0219 -0.0463 0.0084 -0.0901 0.0290 -0.0263 -0.0009 44 O :dyy -0.0219 -0.0463 -0.0084 -0.0901 0.0290 -0.0263 -0.0009 45 O :dzz -0.0190 -0.0031 0.0000 -0.1195 0.0480 -0.0593 -0.0682 46 O :dxx -0.3001 -0.2885 -0.0219 -1.4059 0.4280 -0.4793 -0.3610 47 O :dyy -0.3001 -0.2885 0.0219 -1.4059 0.4280 -0.4793 -0.3610 48 O :dzz -0.2047 -0.6425 0.0000 -1.1784 0.3665 -0.3794 -0.2611 49 O :fxxz -0.0002 0.0161 0.0008 -0.0129 -0.0010 0.0062 0.0076 50 O :fyyz -0.0002 0.0161 -0.0008 -0.0129 -0.0010 0.0062 0.0076 51 O :fzzz 0.0005 0.0101 -0.0000 -0.0085 -0.0031 0.0074 0.0075 52 O :fxxz 0.0139 0.1905 -0.0011 -0.2472 -0.0536 0.1971 0.2320 53 O :fyyz 0.0139 0.1905 0.0011 -0.2472 -0.0536 0.1971 0.2320 54 O :fzzz 0.0033 0.2309 -0.0000 -0.2749 -0.0410 0.1895 0.2279 55 O :g500 -0.0037 -0.0063 -0.0010 -0.0155 0.0050 -0.0052 -0.0011 56 O :g500 -0.0073 -0.0127 0.0000 -0.0310 0.0099 -0.0104 -0.0021 57 O :g500 -0.0059 -0.0091 -0.0014 -0.0352 0.0084 -0.0089 -0.0088 58 O :g500 -0.0037 -0.0063 0.0010 -0.0155 0.0050 -0.0052 -0.0011 59 O :g500 -0.0059 -0.0091 0.0014 -0.0352 0.0084 -0.0089 -0.0088 60 O :g500 -0.0026 -0.0068 0.0000 -0.0172 0.0030 -0.0029 0.0020 Orbital 15 10 C :dxx 0.0258 11 C :dyy -0.0258 13 C :dxx -0.1329 14 C :dyy 0.1329 16 C :dxx 0.1565 17 C :dyy -0.1565 19 C :fxxz 0.0119 20 C :fyyz -0.0119 22 C :fxxz -0.1033 23 C :fyyz 0.1033 25 C :g500 0.0116 27 C :g500 0.0114 28 C :g500 -0.0116 29 C :g500 -0.0114 40 O :dxx -0.0402 41 O :dyy 0.0402 43 O :dxx 0.1260 44 O :dyy -0.1260 46 O :dxx -0.5073 47 O :dyy 0.5073 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.3213 -0.7918 0.5314 0.1458 0.0178 1.2238 0.1036 2 C :px -0.0029 -0.0709 -1.0322 0.1239 -0.0988 2.8977 -0.4756 3 C :px 0.0368 0.3649 4.7536 -0.6044 0.4565 -12.2811 1.9572 4 C :px -0.0078 -0.3665 -2.0118 -0.4622 -0.7161 1.3049 0.0705 5 C :dxz -0.0035 0.0051 0.0137 0.1128 -0.3963 -0.0250 0.4617 6 C :dxz -0.0169 -0.0147 -0.0576 -0.5652 2.0373 0.1503 -2.8010 7 C :dxz -0.0314 0.0256 0.0295 0.2658 -1.6084 -0.0525 1.2291 8 C :fxxx -0.0005 -0.0030 -0.0264 0.0036 -0.0031 0.0657 -0.0113 9 C :fxyy -0.0005 -0.0030 -0.0264 0.0036 -0.0031 0.0657 -0.0113 10 C :fxzz -0.0012 -0.0015 -0.0268 0.0075 0.0012 0.0620 -0.0029 11 C :fxxx -0.0032 -0.0408 -0.4878 0.0707 -0.0429 1.3218 -0.1740 12 C :fxyy -0.0032 -0.0408 -0.4878 0.0707 -0.0429 1.3218 -0.1740 13 C :fxzz -0.0099 -0.0352 -0.4890 0.0504 -0.0706 1.3377 -0.2977 14 C :g500 0.0002 0.0021 0.0060 0.0547 -0.1867 -0.0137 0.2300 15 C :g500 0.0002 0.0021 0.0060 0.0547 -0.1867 -0.0137 0.2300 16 C :g500 -0.0006 0.0019 0.0060 0.0523 -0.1900 -0.0127 0.2458 17 O :px -0.8416 0.4164 0.0047 -0.6743 -0.0481 0.1379 0.1799 18 O :px -0.0001 0.0624 0.0383 1.2545 0.3966 -0.1510 0.2108 19 O :px 0.0310 -0.2466 -0.1344 -4.8044 -1.5089 0.5761 -0.7272 20 O :px -0.0517 0.1974 0.1418 1.9686 1.4038 -0.2222 -0.7509 21 O :dxz 0.0024 0.0008 -0.0024 0.0009 0.0055 0.0027 0.0549 22 O :dxz 0.0040 0.0038 0.0026 0.0026 0.0157 -0.0018 -0.1257 23 O :dxz 0.0203 0.0078 -0.0073 -0.0084 -0.0528 -0.0076 1.0676 24 O :fxxx -0.0004 0.0012 0.0001 0.0207 0.0068 -0.0016 0.0031 25 O :fxyy -0.0004 0.0012 0.0001 0.0207 0.0068 -0.0016 0.0031 26 O :fxzz -0.0009 0.0011 0.0004 0.0193 0.0034 -0.0012 0.0025 27 O :fxxx -0.0032 0.0278 0.0123 0.5287 0.1641 -0.0562 0.0873 28 O :fxyy -0.0032 0.0278 0.0123 0.5287 0.1641 -0.0562 0.0873 29 O :fxzz -0.0071 0.0273 0.0176 0.5357 0.1713 -0.0631 0.0935 Orbital 8 9 10 11 1 C :px 0.0322 0.0000 0.0683 -1.0300 2 C :px -0.1953 -0.0000 0.0500 2.5346 3 C :px 0.9518 -0.0000 -0.0111 -11.7259 4 C :px -0.0119 -0.0000 0.4733 1.3386 5 C :dxz -0.8746 -0.0000 0.5633 0.0161 6 C :dxz 5.3055 -0.0000 -3.5113 -0.1476 7 C :dxz -0.8324 -0.0000 0.9541 0.0463 8 C :fxxx -0.0081 -0.0229 0.0026 0.0959 9 C :fxyy -0.0081 0.0686 0.0026 0.0959 10 C :fxzz -0.0021 -0.0000 -0.0385 0.1012 11 C :fxxx -0.0976 0.2150 -0.0978 1.6996 12 C :fxyy -0.0976 -0.6450 -0.0978 1.6996 13 C :fxzz -0.1662 0.0000 0.2583 1.6547 14 C :g500 -0.4513 0.0004 0.2860 0.0096 15 C :g500 -0.4513 -0.0011 0.2860 0.0096 16 C :g500 -0.4488 -0.0000 0.2934 0.0130 17 O :px -0.3646 0.0000 -0.5293 -0.0795 18 O :px -1.9231 -0.0000 -3.2296 -0.4954 19 O :px 7.1250 0.0000 11.8887 1.7909 20 O :px -0.6878 0.0000 -1.7040 -0.2543 21 O :dxz 0.0344 0.0000 -0.0098 0.0052 22 O :dxz -0.1034 -0.0000 0.0591 -0.0379 23 O :dxz 0.5647 -0.0000 0.1959 0.0655 24 O :fxxx -0.0297 -0.0009 -0.0524 -0.0058 25 O :fxyy -0.0297 0.0028 -0.0524 -0.0058 26 O :fxzz -0.0337 -0.0000 -0.0424 -0.0049 27 O :fxxx -0.8208 0.0074 -1.3518 -0.1932 28 O :fxyy -0.8208 -0.0221 -1.3518 -0.1932 29 O :fxzz -0.7946 0.0000 -1.4240 -0.1927 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.3213 -0.7918 0.5314 0.1458 0.0178 1.2238 0.1036 2 C :py -0.0029 -0.0709 -1.0322 0.1239 -0.0988 2.8977 -0.4756 3 C :py 0.0368 0.3649 4.7536 -0.6044 0.4565 -12.2811 1.9572 4 C :py -0.0078 -0.3665 -2.0118 -0.4622 -0.7161 1.3049 0.0705 5 C :dyz -0.0035 0.0051 0.0137 0.1128 -0.3963 -0.0250 0.4617 6 C :dyz -0.0169 -0.0147 -0.0576 -0.5652 2.0373 0.1503 -2.8010 7 C :dyz -0.0314 0.0256 0.0295 0.2658 -1.6084 -0.0525 1.2291 8 C :fxxy -0.0005 -0.0030 -0.0264 0.0036 -0.0031 0.0657 -0.0113 9 C :fyyy -0.0005 -0.0030 -0.0264 0.0036 -0.0031 0.0657 -0.0113 10 C :fyzz -0.0012 -0.0015 -0.0268 0.0075 0.0012 0.0620 -0.0029 11 C :fxxy -0.0032 -0.0408 -0.4878 0.0707 -0.0429 1.3218 -0.1740 12 C :fyyy -0.0032 -0.0408 -0.4878 0.0707 -0.0429 1.3218 -0.1740 13 C :fyzz -0.0099 -0.0352 -0.4890 0.0504 -0.0706 1.3377 -0.2977 14 C :g500 0.0002 0.0021 0.0060 0.0547 -0.1867 -0.0137 0.2300 15 C :g500 0.0002 0.0021 0.0060 0.0547 -0.1867 -0.0137 0.2300 16 C :g500 -0.0006 0.0019 0.0060 0.0523 -0.1900 -0.0127 0.2458 17 O :py -0.8416 0.4164 0.0047 -0.6743 -0.0481 0.1379 0.1799 18 O :py -0.0001 0.0624 0.0383 1.2545 0.3966 -0.1510 0.2108 19 O :py 0.0310 -0.2466 -0.1344 -4.8044 -1.5089 0.5761 -0.7272 20 O :py -0.0517 0.1974 0.1418 1.9686 1.4038 -0.2222 -0.7509 21 O :dyz 0.0024 0.0008 -0.0024 0.0009 0.0055 0.0027 0.0549 22 O :dyz 0.0040 0.0038 0.0026 0.0026 0.0157 -0.0018 -0.1257 23 O :dyz 0.0203 0.0078 -0.0073 -0.0084 -0.0528 -0.0076 1.0676 24 O :fxxy -0.0004 0.0012 0.0001 0.0207 0.0068 -0.0016 0.0031 25 O :fyyy -0.0004 0.0012 0.0001 0.0207 0.0068 -0.0016 0.0031 26 O :fyzz -0.0009 0.0011 0.0004 0.0193 0.0034 -0.0012 0.0025 27 O :fxxy -0.0032 0.0278 0.0123 0.5287 0.1641 -0.0562 0.0873 28 O :fyyy -0.0032 0.0278 0.0123 0.5287 0.1641 -0.0562 0.0873 29 O :fyzz -0.0071 0.0273 0.0176 0.5357 0.1713 -0.0631 0.0935 Orbital 8 9 10 11 1 C :py 0.0322 0.0000 0.0683 -1.0300 2 C :py -0.1953 -0.0000 0.0500 2.5346 3 C :py 0.9518 0.0000 -0.0111 -11.7259 4 C :py -0.0119 -0.0000 0.4733 1.3386 5 C :dyz -0.8746 -0.0000 0.5633 0.0161 6 C :dyz 5.3055 0.0000 -3.5113 -0.1476 7 C :dyz -0.8324 -0.0000 0.9541 0.0463 8 C :fxxy -0.0081 0.0686 0.0026 0.0959 9 C :fyyy -0.0081 -0.0229 0.0026 0.0959 10 C :fyzz -0.0021 0.0000 -0.0385 0.1012 11 C :fxxy -0.0976 -0.6450 -0.0978 1.6996 12 C :fyyy -0.0976 0.2150 -0.0978 1.6996 13 C :fyzz -0.1662 -0.0000 0.2583 1.6547 14 C :g500 -0.4513 -0.0011 0.2860 0.0096 15 C :g500 -0.4513 0.0004 0.2860 0.0096 16 C :g500 -0.4488 -0.0000 0.2934 0.0130 17 O :py -0.3646 -0.0000 -0.5293 -0.0795 18 O :py -1.9231 0.0000 -3.2296 -0.4954 19 O :py 7.1250 0.0000 11.8887 1.7909 20 O :py -0.6878 0.0000 -1.7040 -0.2543 21 O :dyz 0.0344 0.0000 -0.0098 0.0052 22 O :dyz -0.1034 -0.0000 0.0591 -0.0379 23 O :dyz 0.5647 0.0000 0.1959 0.0655 24 O :fxxy -0.0297 0.0028 -0.0524 -0.0058 25 O :fyyy -0.0297 -0.0009 -0.0524 -0.0058 26 O :fyzz -0.0337 -0.0000 -0.0424 -0.0049 27 O :fxxy -0.8208 -0.0221 -1.3518 -0.1932 28 O :fyyy -0.8208 0.0074 -1.3518 -0.1932 29 O :fyzz -0.7946 0.0000 -1.4240 -0.1927 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :dxy -0.4009 -0.0516 -1.1503 0.1354 0.8428 2.5421 -0.2765 2 C :dxy 2.0697 0.2658 6.9504 -0.8058 -3.7282 -11.5735 1.2604 3 C :dxy -1.3002 -0.3130 -1.2301 0.2498 0.3984 1.0075 -0.2472 4 C :fxyz -0.0003 -0.0239 -0.0061 -0.1036 -0.0171 0.0108 -0.0132 5 C :fxyz -0.0034 0.2067 0.0797 1.0460 0.2956 -0.1294 -0.1316 6 C :g500 -0.1929 -0.0232 -0.5926 0.0693 0.4207 1.2073 -0.1333 7 C :g500 -0.1929 -0.0232 -0.5926 0.0693 0.4207 1.2073 -0.1333 8 C :g500 -0.1922 -0.0228 -0.5951 0.0655 0.2855 1.2774 -0.0979 9 O :dxy -0.0074 0.0804 -0.0052 -0.0179 0.0170 0.0052 -0.0147 10 O :dxy 0.0168 -0.2519 0.0284 0.0337 -0.2223 -0.0510 -0.9812 11 O :dxy -0.0437 1.0147 0.0098 -0.4894 0.0210 0.0409 0.7906 12 O :fxyz 0.0016 -0.0006 0.0035 0.0059 -0.0803 0.0336 0.0127 13 O :fxyz -0.0023 -0.0040 -0.0308 -0.0713 0.9274 -0.4049 -0.1449 14 O :g500 -0.0019 0.0157 -0.0022 0.0009 0.0038 0.0013 -0.0353 15 O :g500 -0.0019 0.0157 -0.0022 0.0009 0.0038 0.0013 -0.0353 16 O :g500 -0.0028 0.0155 -0.0025 -0.0011 0.0016 0.0048 -0.0388 Orbital 8 9 10 1 C :dxy -0.0000 -0.0878 0.0010 2 C :dxy 0.0000 0.3991 -0.0763 3 C :dxy -0.0000 0.0384 0.0555 4 C :fxyz -0.0000 0.1404 -1.1864 5 C :fxyz 0.0000 0.0867 0.6237 6 C :g500 -0.2887 -0.1479 -0.0075 7 C :g500 0.2887 -0.1479 -0.0075 8 C :g500 -0.0000 0.6034 0.1071 9 O :dxy -0.0000 -0.0126 0.0318 10 O :dxy 0.0000 0.0923 -0.0830 11 O :dxy 0.0000 -0.1955 -0.1637 12 O :fxyz -0.0000 -0.0127 -0.0007 13 O :fxyz 0.0000 0.4027 0.1442 14 O :g500 -0.0009 -0.0095 0.0152 15 O :g500 0.0009 -0.0095 0.0152 16 O :g500 0.0000 0.0466 0.0241 Total CPU time used in SIRIUS : 2.95 seconds Total wall time used in SIRIUS : 1.04 seconds Date and time (Linux) : Sat Jan 25 13:32:24 2020 Host name : nazare054.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6444 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.5183 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 : -112.9985400241136801 Iter. 1: Coupled cluster CC2 energy : -112.9911516643454519 Iter. 2: Coupled cluster CC2 energy : -113.0272287826613962 Iter. 3: Coupled cluster CC2 energy : -113.0735704016428400 Iter. 4: Coupled cluster CC2 energy : -113.0753646764606657 Iter. 5: Coupled cluster CC2 energy : -113.0720480496047173 Iter. 6: Coupled cluster CC2 energy : -113.0741005304761728 Iter. 7: Coupled cluster CC2 energy : -113.0737473152054093 Iter. 8: Coupled cluster CC2 energy : -113.0737869322775140 Iter. 9: Coupled cluster CC2 energy : -113.0737892664492392 Iter. 10: Coupled cluster CC2 energy : -113.0737603564062539 Iter. 11: Coupled cluster CC2 energy : -113.0737571683778668 Iter. 12: Coupled cluster CC2 energy : -113.0737444674985142 Iter. 13: Coupled cluster CC2 energy : -113.0737413918896834 Iter. 14: Coupled cluster CC2 energy : -113.0737402927694859 Iter. 15: Coupled cluster CC2 energy : -113.0737399450841849 Iter. 16: Coupled cluster CC2 energy : -113.0737398906753981 Iter. 17: Coupled cluster CC2 energy : -113.0737398996212448 CC2 energy converged to within 0.10D-07 is -113.073739899621 Final 2-norm of the CC vector function: 1.92823584D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5409598262 Total MP2 energy: -112.9985400241 Total CC2 energy: -113.0737398996 +--------------------------------------------+ ! 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 2 roots. Start vector guessed from diagonal ... selected element no.197 Start vector guessed from diagonal ... selected element no.166 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2001543382 5.4464765972 2 0.2210373123 6.0147312301 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.873585561454121 @@ 1 2 -112.852702587306666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6363 % Double Excitation Contribution : 9.3637 % ||T1||/||T2|| : 3.1112 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 | | 0.657370 | | 3 3 | 1 1 | 197 | | -0.657370 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.144460 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.072575 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.144460 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.072575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.190406 Printed all double excitations greater than 0.061200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.2251 % Double Excitation Contribution : 15.7749 % ||T1||/||T2|| : 2.3107 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 | | 0.603667 | | 3 3 | 1 1 | 197 | | 0.603667 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.144322 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.241606 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.144322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9104 Printed all single excitations greater than 0.183548 Printed all double excitations greater than 0.079435 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 2 roots. Start vector guessed from diagonal ... selected element no.197 Start vector guessed from diagonal ... selected element no.166 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1434482620 3.9034257715 2 0.1686615927 4.5895153994 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.930291637621337 @@ 1 2 -112.905078306957748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5377 % Double Excitation Contribution (+/-): 1.6733 % / 0.7890 % ||T1||/||T2|| : 6.2939 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 | | 0.679063 | | 3 3 | 1 1 | 197 | | 0.679063 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.101000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.197522 Printed all double excitations greater than 0.031383 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0417 % Double Excitation Contribution (+/-): 0.4906 % / 2.4677 % ||T1||/||T2|| : 5.7274 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 | | -0.679799 | | 3 3 | 1 1 | 197 | | 0.679799 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.117348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.197019 Printed all double excitations greater than 0.034400 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 2 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2115025978 5.7552784491 2 0.3892151775 10.5910837351 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.862237301858514 @@ 2 2 -112.684524722129979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6215 % Double Excitation Contribution : 8.3785 % ||T1||/||T2|| : 3.3069 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 | | 0.934496 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.110575 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.067708 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.066019 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.076186 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.130941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.191438 Printed all double excitations greater than 0.057891 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6559 % Double Excitation Contribution : 8.3441 % ||T1||/||T2|| : 3.3143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.756106 | | 1 2 | 2 1 | 95 | | -0.400339 | | 1 2 | 3 1 | 96 | | 0.385127 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | 0.061222 | | 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.141642 | | 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.116563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.191474 Printed all double excitations greater than 0.057772 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 2 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1695180733 4.6128214228 2 0.3354301255 9.1275180214 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.904221826330669 @@ 2 2 -112.738309774090865 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0138 % Double Excitation Contribution (+/-): 0.5752 % / 1.4110 % ||T1||/||T2|| : 7.0247 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 | | 0.943486 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.041641 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.054178 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.040904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.198004 Printed all double excitations greater than 0.028187 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6074 % Double Excitation Contribution (+/-): 0.8518 % / 2.5408 % ||T1||/||T2|| : 5.3363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.414328 | | 1 2 | 3 1 | 96 | | 0.258126 | | 2 1 | 1 2 | 32 | | 0.793448 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.060846 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.077929 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | -0.064905 | | 1 1 2 1 | 28 20 1 3 | 121 130 | (-) 21277 | 0.039791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.196578 Printed all double excitations greater than 0.036838 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 2 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no.110 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2115025978 5.7552784491 2 0.3892151775 10.5910837351 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.862237301858514 @@ 3 2 -112.684524722129979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6215 % Double Excitation Contribution : 8.3785 % ||T1||/||T2|| : 3.3069 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 | | 0.934496 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.130941 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.076186 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.066019 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.110575 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.067708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.191438 Printed all double excitations greater than 0.057891 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6559 % Double Excitation Contribution : 8.3441 % ||T1||/||T2|| : 3.3143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.756106 | | 1 3 | 2 1 | 111 | | -0.400339 | | 1 3 | 3 1 | 112 | | 0.385127 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.141642 | | 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | 0.061222 | | 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.116563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.191474 Printed all double excitations greater than 0.057772 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 2 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no.110 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1695180733 4.6128214228 2 0.3354301255 9.1275180214 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.904221826330669 @@ 3 2 -112.738309774090865 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0138 % Double Excitation Contribution (+/-): 0.5752 % / 1.4110 % ||T1||/||T2|| : 7.0247 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 | | 0.943486 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.040904 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.054178 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.041641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.198004 Printed all double excitations greater than 0.028187 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6074 % Double Excitation Contribution (+/-): 0.8518 % / 2.5408 % ||T1||/||T2|| : 5.3363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.414328 | | 1 3 | 3 1 | 112 | | 0.258126 | | 3 1 | 1 2 | 32 | | 0.793448 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.064905 | | 3 1 1 1 | 12 43 1 3 | 12 153 | (-) 24940 | 0.039791 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.077929 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.060846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.196578 Printed all double excitations greater than 0.036838 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 2 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1892111818 5.1486981635 2 0.2001550406 5.4464957117 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.884528717868776 @@ 4 2 -112.873584859007494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8226 % Double Excitation Contribution : 11.1774 % ||T1||/||T2|| : 2.8190 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 | | -0.650891 | | 3 2 | 1 1 | 49 | | 0.650891 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.128267 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.128267 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.128267 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.128267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.188491 Printed all double excitations greater than 0.066865 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7749 % Double Excitation Contribution : 13.2251 % ||T1||/||T2|| : 2.5615 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 | | 0.643214 | | 3 2 | 1 1 | 49 | | 0.643214 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.146103 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.136596 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.136596 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.146103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.186306 Printed all double excitations greater than 0.072733 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 2 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1686615927 4.5895153994 2 0.1876082665 5.1050806208 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.905078306958657 @@ 4 2 -112.886131633115639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0417 % Double Excitation Contribution (+/-): 0.4906 % / 2.4677 % ||T1||/||T2|| : 5.7274 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 | | 0.679799 | | 3 2 | 1 1 | 49 | | 0.679799 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.061181 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.056167 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.056167 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.061181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.197019 Printed all double excitations greater than 0.034400 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3460 % Double Excitation Contribution (+/-): 0.5354 % / 3.1186 % ||T1||/||T2|| : 5.1349 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 | | 0.678031 | | 3 2 | 1 1 | 49 | | -0.678031 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.071609 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.061588 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.061588 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.071609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.196312 Printed all double excitations greater than 0.038231 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 : -113.0737398996212448 Iter. 1: Coupled cluster CCSD energy : -112.8938464008725191 Iter. 2: Coupled cluster CCSD energy : -112.9604778950817376 Iter. 3: Coupled cluster CCSD energy : -112.9803219638457676 Iter. 4: Coupled cluster CCSD energy : -112.9784842247849070 Iter. 5: Coupled cluster CCSD energy : -112.9766309115118190 Iter. 6: Coupled cluster CCSD energy : -112.9758876973413209 Iter. 7: Coupled cluster CCSD energy : -112.9754155148876293 Iter. 8: Coupled cluster CCSD energy : -112.9753804675076623 Iter. 9: Coupled cluster CCSD energy : -112.9753700358896538 Iter. 10: Coupled cluster CCSD energy : -112.9753729247985490 Iter. 11: Coupled cluster CCSD energy : -112.9753645508190090 Iter. 12: Coupled cluster CCSD energy : -112.9753657680895600 Iter. 13: Coupled cluster CCSD energy : -112.9753645326686069 Iter. 14: Coupled cluster CCSD energy : -112.9753642522914845 Iter. 15: Coupled cluster CCSD energy : -112.9753641542200597 Iter. 16: Coupled cluster CCSD energy : -112.9753642440920061 Iter. 17: Coupled cluster CCSD energy : -112.9753642197377275 Iter. 18: Coupled cluster CCSD energy : -112.9753642277840839 CCSD energy converged to within 0.10D-07 is -112.975364227784 Final 2-norm of the CC vector function: 7.77641386D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5409598262 Total RSTAR energy: -113.0737398996 Total CCSD energy: -112.9753642278 +--------------------------------------------+ ! 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 2 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 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 0.1370700772 3.7298665348 2 0.2420689715 6.5870317875 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.838294150569240 @@ 1 2 -112.733295256330052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2398 % Double Excitation Contribution : 8.7602 % ||T1||/||T2|| : 3.2273 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 | | 0.661234 | | 3 3 | 1 1 | 197 | | -0.661234 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.141857 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.141857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.191039 Printed all double excitations greater than 0.059195 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0155 % Double Excitation Contribution : 8.9845 % ||T1||/||T2|| : 3.1828 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 | | 0.274459 | | 1 1 | 3 3 | 113 | | 0.289152 | | 2 2 | 1 1 | 166 | | 0.582376 | | 3 3 | 1 1 | 197 | | 0.582376 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.120981 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.126770 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.120981 | | 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.072816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.190804 Printed all double excitations greater than 0.059948 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 2 roots. Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 4 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 0.0893624924 2.4316771155 2 0.1146213778 3.1190063503 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.886001735352750 @@ 1 2 -112.860742849973022 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2331 % Double Excitation Contribution (+/-): 0.9045 % / 0.8625 % ||T1||/||T2|| : 7.4562 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 | | 0.681876 | | 3 3 | 1 1 | 197 | | 0.681876 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.066842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.198225 Printed all double excitations greater than 0.026585 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.1190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7655 % Double Excitation Contribution (+/-): 0.2887 % / 1.9458 % ||T1||/||T2|| : 6.6146 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 | | -0.683704 | | 3 3 | 1 1 | 197 | | 0.683704 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.094922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.197753 Printed all double excitations greater than 0.029896 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 2 roots. Vector nr. 5 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 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 0.1750488097 4.7633204171 2 0.3311902560 9.0121453016 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.800315418054353 @@ 2 2 -112.644173971822738 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0414 % Double Excitation Contribution : 6.9586 % ||T1||/||T2|| : 3.6566 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 | | 0.939739 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.057400 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.064893 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.064563 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.111311 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.076811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.192916 Printed all double excitations greater than 0.052758 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8474 % Double Excitation Contribution : 9.1526 % ||T1||/||T2|| : 3.1505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.688543 | | 1 2 | 2 1 | 95 | | -0.411540 | | 1 2 | 3 1 | 96 | | 0.480313 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | 0.073992 | | 2 1 1 1 | 21 23 3 3 | 83 133 | 21731 | -0.086538 | | 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.124298 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.066653 | | 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.071673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.190628 Printed all double excitations greater than 0.060506 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 2 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 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 0.1302324460 3.5438051239 2 0.2912384665 7.9250018091 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.845131781814771 @@ 2 2 -112.684125761268135 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4662 % Double Excitation Contribution (+/-): 0.2525 % / 1.2812 % ||T1||/||T2|| : 8.0124 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 | | 0.950977 | | 2 1 | 2 3 | 64 | | -0.207666 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.036399 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.046207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198460 Printed all double excitations greater than 0.024769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7307 % Double Excitation Contribution (+/-): 0.2492 % / 2.0202 % ||T1||/||T2|| : 6.5625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.654610 | | 1 2 | 2 1 | 95 | | -0.387503 | | 1 2 | 3 1 | 96 | | 0.500166 | | 2 1 | 1 2 | 32 | | 0.331465 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.032501 | | 2 1 1 1 | 20 22 1 3 | 20 132 | (-) 21504 | -0.033110 | | 2 1 1 1 | 21 23 3 3 | 83 133 | (-) 21731 | 0.042111 | | 1 1 2 1 | 28 20 1 3 | 121 130 | (-) 21277 | 0.056447 | | 4 1 3 1 | 4 20 1 3 | 152 130 | (-) 21308 | 0.036259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.197718 Printed all double excitations greater than 0.030129 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 2 roots. Vector nr. 9 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 10 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 0.1750488097 4.7633204171 2 0.3311902560 9.0121453016 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.800315418054353 @@ 3 2 -112.644173971822738 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0414 % Double Excitation Contribution : 6.9586 % ||T1||/||T2|| : 3.6566 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 | | 0.939739 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.076811 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.111311 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.064563 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.057400 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.064893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.192916 Printed all double excitations greater than 0.052758 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8474 % Double Excitation Contribution : 9.1526 % ||T1||/||T2|| : 3.1505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.688543 | | 1 3 | 2 1 | 111 | | -0.411540 | | 1 3 | 3 1 | 112 | | 0.480313 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.066653 | | 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.124298 | | 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | 0.073992 | | 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.071673 | | 1 1 3 1 | 29 45 1 3 | 138 155 | 25394 | -0.086538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.190628 Printed all double excitations greater than 0.060506 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 2 roots. Vector nr. 11 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 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 0.1302324460 3.5438051239 2 0.2912384665 7.9250018091 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.845131781814771 @@ 3 2 -112.684125761268135 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4662 % Double Excitation Contribution (+/-): 0.2525 % / 1.2812 % ||T1||/||T2|| : 8.0124 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 | | 0.950977 | | 3 1 | 2 3 | 64 | | -0.207666 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.046207 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.036399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198460 Printed all double excitations greater than 0.024769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7307 % Double Excitation Contribution (+/-): 0.2492 % / 2.0202 % ||T1||/||T2|| : 6.5625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.654610 | | 1 3 | 2 1 | 111 | | -0.387503 | | 1 3 | 3 1 | 112 | | 0.500166 | | 3 1 | 1 2 | 32 | | 0.331465 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 43 1 3 | 12 153 | (-) 24940 | 0.056447 | | 3 1 1 1 | 13 44 3 3 | 75 154 | (-) 25167 | -0.033110 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.032501 | | 1 1 3 1 | 36 42 1 3 | 145 152 | (-) 24909 | 0.036259 | | 1 1 3 1 | 29 45 1 3 | 138 155 | (-) 25394 | 0.042111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.197718 Printed all double excitations greater than 0.030129 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 2 roots. Vector nr. 13 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 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 0.1343019908 3.6545430708 2 0.1370708614 3.7298878743 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.841062237021902 @@ 4 2 -112.838293366358002 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4917 % Double Excitation Contribution : 9.5083 % ||T1||/||T2|| : 3.0850 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 | | -0.658568 | | 3 2 | 1 1 | 49 | | 0.658568 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.117142 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.117142 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.117142 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.117142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.190254 Printed all double excitations greater than 0.061671 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.7299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5468 % Double Excitation Contribution : 12.4532 % ||T1||/||T2|| : 2.6514 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 | | 0.647714 | | 3 2 | 1 1 | 49 | | 0.647714 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.145604 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.132306 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.132306 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.145604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.187133 Printed all double excitations greater than 0.070578 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 2 roots. Vector nr. 15 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 16 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 0.1146213778 3.1190063503 2 0.1286700335 3.5012897172 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.860742849973022 @@ 4 2 -112.846694194310714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7655 % Double Excitation Contribution (+/-): 0.2887 % / 1.9458 % ||T1||/||T2|| : 6.6146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.683704 | | 3 2 | 1 1 | 49 | | 0.683704 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.053213 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.041709 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.041709 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.053213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.197753 Printed all double excitations greater than 0.029896 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.5013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0104 % Double Excitation Contribution (+/-): 0.2685 % / 2.7211 % ||T1||/||T2|| : 5.6965 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 | | 0.682025 | | 3 2 | 1 1 | 49 | | -0.682025 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.068490 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.049730 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.049730 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.068490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.196988 Printed all double excitations greater than 0.034581 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 : -112.9753642277840839 Iter. 1: Coupled cluster CC3 energy : -113.0420377610085580 Iter. 2: Coupled cluster CC3 energy : -113.0331344887085407 Iter. 3: Coupled cluster CC3 energy : -113.0394880159305586 Iter. 4: Coupled cluster CC3 energy : -113.0431067386136306 Iter. 5: Coupled cluster CC3 energy : -113.0428797580910185 Iter. 6: Coupled cluster CC3 energy : -113.0430552770359611 Iter. 7: Coupled cluster CC3 energy : -113.0431106378656807 Iter. 8: Coupled cluster CC3 energy : -113.0431172562833382 Iter. 9: Coupled cluster CC3 energy : -113.0431175385956237 Iter. 10: Coupled cluster CC3 energy : -113.0431175402057420 CC3 energy converged to within 0.10D-07 is -113.043117540206 Final 2-norm of the CC vector function: 2.87681270D-05 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5409598262 Total RSTAR energy: -112.9753642278 Total CC3 energy: -113.0431175402 +--------------------------------------------+ ! 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 2 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.242069 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1612823300 4.3887154479 2 0.2499577106 6.8016952983 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.881835210204756 @@ 1 2 -112.793159829645305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7545 % Double Excitation Contribution : 14.2455 % ||T1||/||T2|| : 2.4535 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 | | 0.640942 | | 3 3 | 1 1 | 197 | | -0.640942 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.196620 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.094672 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.196620 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.094672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.185207 Printed all double excitations greater than 0.075486 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.5423 % Double Excitation Contribution : 27.4577 % ||T1||/||T2|| : 1.6254 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 | | 0.280790 | | 1 1 | 2 3 | 112 | | -0.198533 | | 1 1 | 3 3 | 113 | | 0.288439 | | 2 2 | 1 1 | 166 | | 0.487726 | | 3 3 | 1 1 | 197 | | 0.487726 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.217599 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.107423 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.295520 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.217599 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.107423 | | 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.111927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.170344 Printed all double excitations greater than 0.104800 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.249958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161166 4.385547 2 0.250064 6.804578 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.250064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161165 4.385525 2 0.250059 6.804452 Converged root to diff. 0.000005 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.793058522124227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6838 % Double Excitation Contribution : 14.3162 % ||T1||/||T2|| : 2.4464 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 | | 0.640665 | | 3 3 | 1 1 | 197 | | -0.640665 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.197291 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.095030 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.197291 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.095030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.185131 Printed all double excitations greater than 0.075673 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.0214 % Double Excitation Contribution : 27.9786 % ||T1||/||T2|| : 1.6044 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 | | 0.280972 | | 1 1 | 2 3 | 112 | | -0.198856 | | 1 1 | 3 3 | 113 | | 0.288398 | | 2 2 | 1 1 | 166 | | 0.484819 | | 3 3 | 1 1 | 197 | | 0.484819 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.219369 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.108525 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.300487 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.219369 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.108525 | | 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.110928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.169731 Printed all double excitations greater than 0.105790 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162374 4.418434 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162358 4.417973 Converged root to diff. 0.000017 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.880760016446530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4070 % Double Excitation Contribution : 13.5930 % ||T1||/||T2|| : 2.5213 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 | | 0.643499 | | 3 3 | 1 1 | 197 | | -0.643499 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.190250 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.091344 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.190250 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.091344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.185911 Printed all double excitations greater than 0.073737 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 2 roots. Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 4 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= 0.114621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1210805449 3.2947692273 2 0.1441105807 3.9214483807 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.922036995318692 @@ 1 2 -112.899006959484652 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0771 % Double Excitation Contribution (+/-): 1.9046 % / 1.0183 % ||T1||/||T2|| : 5.7630 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 | | 0.677744 | | 3 3 | 1 1 | 197 | | 0.677744 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.108913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.197055 Printed all double excitations greater than 0.034193 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.9214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1380 % Double Excitation Contribution (+/-): 0.3096 % / 3.5525 % ||T1||/||T2|| : 4.9893 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 | | -0.678003 | | 3 3 | 1 1 | 197 | | 0.678003 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.143795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.196100 Printed all double excitations greater than 0.039304 Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121157 3.296843 2 0.144011 3.918752 Converged root to diff. 0.000099 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.899106059760427 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0058 % Double Excitation Contribution (+/-): 1.9748 % / 1.0194 % ||T1||/||T2|| : 5.6919 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 | | 0.677463 | | 3 3 | 1 1 | 197 | | 0.677463 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.111542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.196983 Printed all double excitations greater than 0.034608 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.9188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0476 % Double Excitation Contribution (+/-): 0.3101 % / 3.6422 % ||T1||/||T2|| : 4.9296 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 | | -0.677652 | | 3 3 | 1 1 | 197 | | 0.677652 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.146371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.196008 Printed all double excitations greater than 0.039761 Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121100 3.295303 Converged root to diff. 0.000057 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.922017369279672 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0620 % Double Excitation Contribution (+/-): 1.9195 % / 1.0185 % ||T1||/||T2|| : 5.7478 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 | | 0.677680 | | 3 3 | 1 1 | 197 | | 0.677680 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.109476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.197040 Printed all double excitations greater than 0.034281 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 2 roots. Vector nr. 5 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 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= 0.331190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1875370779 5.1031434797 2 0.3343590984 9.0983738906 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.855580462330920 @@ 2 2 -112.708758441809252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3860 % Double Excitation Contribution : 10.6140 % ||T1||/||T2|| : 2.9020 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 | | 0.925485 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.092829 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.080553 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.072306 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.142636 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.117042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.189088 Printed all double excitations greater than 0.065158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.8252 % Double Excitation Contribution : 61.1748 % ||T1||/||T2|| : 0.7967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.295461 | | 1 2 | 2 1 | 95 | | -0.142898 | | 1 2 | 3 1 | 96 | | 0.185887 | | 2 1 | 1 2 | 32 | | -0.472317 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.270597 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.525151 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.201138 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.322482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9267 Printed all single excitations greater than 0.124620 Printed all double excitations greater than 0.156429 Vector nr. 5 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.334359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187512 5.102462 2 0.334197 9.093966 Vector nr. 5 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.334197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187514 5.102515 2 0.334207 9.094245 Converged root to diff. -0.000010 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.708910176997463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3633 % Double Excitation Contribution : 10.6367 % ||T1||/||T2|| : 2.8985 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 | | 0.925369 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.092978 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.080836 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.072316 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.142903 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.117181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.189064 Printed all double excitations greater than 0.065228 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.6136 % Double Excitation Contribution : 61.3864 % ||T1||/||T2|| : 0.7931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.293115 | | 1 2 | 2 1 | 95 | | -0.141385 | | 1 2 | 3 1 | 96 | | 0.184263 | | 2 1 | 1 2 | 32 | | -0.472619 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.271798 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.526367 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.200829 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.322930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9267 Printed all single excitations greater than 0.124280 Printed all double excitations greater than 0.156699 Vector nr. 5 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.187514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188700 5.134792 Vector nr. 5 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.188700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188686 5.134416 Converged root to diff. 0.000014 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.854431201227001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2060 % Double Excitation Contribution : 9.7940 % ||T1||/||T2|| : 3.0349 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 | | 0.929663 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.087329 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.070214 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.071825 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.132684 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.111599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.189954 Printed all double excitations greater than 0.062591 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 2 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 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= 0.291238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1416462639 3.8543909082 2 0.2889450803 7.8625955962 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.901471276332614 @@ 2 2 -112.754172459882682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4309 % Double Excitation Contribution (+/-): 0.4407 % / 2.1285 % ||T1||/||T2|| : 6.1582 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 | | 0.212805 | | 2 1 | 1 3 | 63 | | 0.939763 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.043950 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.062180 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.059126 | | 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.041647 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.037865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.197414 Printed all double excitations greater than 0.032057 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.8818 % Double Excitation Contribution (+/-): 4.1834 % / 18.9348 % ||T1||/||T2|| : 1.8236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.180247 | | 2 1 | 1 2 | 32 | | 0.764862 | | 2 1 | 1 3 | 63 | | -0.275143 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.180756 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.237178 | | 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.153761 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.258590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9342 Printed all single excitations greater than 0.175365 Printed all double excitations greater than 0.096163 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.288945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141665 3.854909 2 0.289048 7.865383 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.289048 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141665 3.854892 2 0.289046 7.865341 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.754071550658296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4323 % Double Excitation Contribution (+/-): 0.4403 % / 2.1274 % ||T1||/||T2|| : 6.1600 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 | | 0.212717 | | 2 1 | 1 3 | 63 | | 0.939789 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.043920 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.062154 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.059095 | | 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.041629 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.037877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.197416 Printed all double excitations greater than 0.032048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.9350 % Double Excitation Contribution (+/-): 4.1669 % / 18.8981 % ||T1||/||T2|| : 1.8264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.180514 | | 2 1 | 1 2 | 32 | | 0.765254 | | 2 1 | 1 3 | 63 | | -0.274643 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.180341 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.236697 | | 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.153784 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.258375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9341 Printed all single excitations greater than 0.175425 Printed all double excitations greater than 0.096052 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.141665 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143195 3.896544 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143188 3.896347 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.899929420113637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5970 % Double Excitation Contribution (+/-): 0.4132 % / 1.9898 % ||T1||/||T2|| : 6.3729 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 | | 0.207649 | | 2 1 | 1 3 | 63 | | 0.941457 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.041581 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.059479 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.055461 | | 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.040284 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.035712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.197582 Printed all double excitations greater than 0.031003 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 2 roots. Vector nr. 9 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 10 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= 0.331190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1875370779 5.1031434797 2 0.3343590984 9.0983738906 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.855580462330906 @@ 3 2 -112.708758441809238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3860 % Double Excitation Contribution : 10.6140 % ||T1||/||T2|| : 2.9020 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 | | 0.925485 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.117042 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.142636 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.072306 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.092829 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.080553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.189088 Printed all double excitations greater than 0.065158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.8252 % Double Excitation Contribution : 61.1748 % ||T1||/||T2|| : 0.7967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.295461 | | 1 3 | 2 1 | 111 | | -0.142898 | | 1 3 | 3 1 | 112 | | 0.185887 | | 3 1 | 1 2 | 32 | | -0.472317 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.201138 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.525151 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.270597 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.322482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9267 Printed all single excitations greater than 0.124620 Printed all double excitations greater than 0.156429 Vector nr. 9 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 10 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.334359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187512 5.102462 2 0.334197 9.093966 Vector nr. 9 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 10 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.334197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187514 5.102515 2 0.334207 9.094245 Converged root to diff. -0.000010 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.708910176997449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3633 % Double Excitation Contribution : 10.6367 % ||T1||/||T2|| : 2.8985 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 | | 0.925369 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.117181 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.142903 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.072316 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.092978 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.080836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.189064 Printed all double excitations greater than 0.065228 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.6136 % Double Excitation Contribution : 61.3864 % ||T1||/||T2|| : 0.7931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.293115 | | 1 3 | 2 1 | 111 | | -0.141385 | | 1 3 | 3 1 | 112 | | 0.184263 | | 3 1 | 1 2 | 32 | | -0.472619 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.200829 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.526367 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.271798 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.322930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9267 Printed all single excitations greater than 0.124280 Printed all double excitations greater than 0.156699 Vector nr. 9 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.187514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188700 5.134792 Vector nr. 9 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.188700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188686 5.134416 Converged root to diff. 0.000014 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.854431201226987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2060 % Double Excitation Contribution : 9.7940 % ||T1||/||T2|| : 3.0349 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 | | 0.929663 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.111599 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.132684 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.071825 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.087329 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.070214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.189954 Printed all double excitations greater than 0.062591 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 2 roots. Vector nr. 11 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 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= 0.291238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1416462639 3.8543909082 2 0.2889450803 7.8625955962 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.901471276332600 @@ 3 2 -112.754172459882668 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4309 % Double Excitation Contribution (+/-): 0.4407 % / 2.1285 % ||T1||/||T2|| : 6.1582 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 | | 0.212805 | | 3 1 | 1 3 | 63 | | 0.939763 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.059126 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.062180 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.037865 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.043950 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.041647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.197414 Printed all double excitations greater than 0.032057 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.8818 % Double Excitation Contribution (+/-): 4.1834 % / 18.9348 % ||T1||/||T2|| : 1.8236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.180247 | | 3 1 | 1 2 | 32 | | 0.764862 | | 3 1 | 1 3 | 63 | | -0.275143 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.237178 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.180756 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.258590 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.153761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9342 Printed all single excitations greater than 0.175365 Printed all double excitations greater than 0.096163 Vector nr. 11 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.288945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141665 3.854909 2 0.289048 7.865383 Vector nr. 11 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.289048 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141665 3.854892 2 0.289046 7.865341 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.754071550658281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4323 % Double Excitation Contribution (+/-): 0.4403 % / 2.1274 % ||T1||/||T2|| : 6.1600 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 | | 0.212717 | | 3 1 | 1 3 | 63 | | 0.939789 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.059095 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.062154 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.037877 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.043920 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.041629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.197416 Printed all double excitations greater than 0.032048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.9350 % Double Excitation Contribution (+/-): 4.1669 % / 18.8981 % ||T1||/||T2|| : 1.8264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.180514 | | 3 1 | 1 2 | 32 | | 0.765254 | | 3 1 | 1 3 | 63 | | -0.274643 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.236697 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.180341 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.258375 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.153784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9341 Printed all single excitations greater than 0.175425 Printed all double excitations greater than 0.096052 Vector nr. 11 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.141665 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143195 3.896544 Vector nr. 11 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143188 3.896347 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.899929420113622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5970 % Double Excitation Contribution (+/-): 0.4132 % / 1.9898 % ||T1||/||T2|| : 6.3729 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 | | 0.207649 | | 3 1 | 1 3 | 63 | | 0.941457 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.055461 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.059479 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.035712 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.041581 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.040284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.197582 Printed all double excitations greater than 0.031003 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 2 roots. Vector nr. 13 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 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= 0.137071 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1598914269 4.3508670496 2 0.1626791708 4.4267254192 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.883226113294015 @@ 4 2 -112.880438369421285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7042 % Double Excitation Contribution : 16.2958 % ||T1||/||T2|| : 2.2664 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 | | -0.633325 | | 3 2 | 1 1 | 49 | | 0.633325 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.165173 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.165173 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.165173 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.165173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.182980 Printed all double excitations greater than 0.080736 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.6597 % Double Excitation Contribution : 19.3403 % ||T1||/||T2|| : 2.0422 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 | | 0.621761 | | 3 2 | 1 1 | 49 | | 0.621761 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.188531 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.175330 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.175330 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.188531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.179621 Printed all double excitations greater than 0.087955 Vector nr. 13 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159656 4.344465 2 0.162353 4.417843 Vector nr. 13 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159661 4.344601 2 0.162359 4.418001 Converged root to diff. -0.000006 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.880758990913577 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4245 % Double Excitation Contribution : 16.5755 % ||T1||/||T2|| : 2.2434 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 | | -0.632233 | | 3 2 | 1 1 | 49 | | 0.632233 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.167006 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.167006 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.167006 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.167006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.182674 Printed all double excitations greater than 0.081426 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.3859 % Double Excitation Contribution : 19.6141 % ||T1||/||T2|| : 2.0244 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 | | 0.620670 | | 3 2 | 1 1 | 49 | | 0.620670 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.190136 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.176973 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.176973 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.190136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.179316 Printed all double excitations greater than 0.088576 Vector nr. 13 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.159661 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159691 4.345409 Converged root to diff. -0.000030 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.883426692370023 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4564 % Double Excitation Contribution : 16.5436 % ||T1||/||T2|| : 2.2460 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 | | -0.632358 | | 3 2 | 1 1 | 49 | | 0.632358 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.166805 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.166805 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.166805 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.166805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.182709 Printed all double excitations greater than 0.081348 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 2 roots. Vector nr. 15 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 16 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= 0.128670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1440642791 3.9201884497 2 0.1551597653 4.2221119883 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.899053261100633 @@ 4 2 -112.887957774876057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0959 % Double Excitation Contribution (+/-): 0.3098 % / 3.5943 % ||T1||/||T2|| : 4.9612 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 | | 0.677840 | | 3 2 | 1 1 | 49 | | 0.677840 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.081381 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.063619 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.063619 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.081381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.196057 Printed all double excitations greater than 0.039518 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.2221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0498 % Double Excitation Contribution (+/-): 0.3036 % / 4.6466 % ||T1||/||T2|| : 4.3819 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 | | 0.675105 | | 3 2 | 1 1 | 49 | | -0.675105 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.095787 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.071558 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.071558 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.095787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.194987 Printed all double excitations greater than 0.044498 Vector nr. 15 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 16 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.155160 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143976 3.917788 2 0.154920 4.215592 Vector nr. 15 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 16 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.154920 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143974 3.917720 2 0.154918 4.215533 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.888199563783076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0117 % Double Excitation Contribution (+/-): 0.3103 % / 3.6780 % ||T1||/||T2|| : 4.9064 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 | | 0.677513 | | 3 2 | 1 1 | 49 | | 0.677513 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.082588 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.064800 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.064800 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.082588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.195971 Printed all double excitations greater than 0.039942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.2155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9558 % Double Excitation Contribution (+/-): 0.3048 % / 4.7393 % ||T1||/||T2|| : 4.3388 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 | | 0.674734 | | 3 2 | 1 1 | 49 | | -0.674734 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.096944 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.072682 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.072682 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.096944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.194891 Printed all double excitations greater than 0.044918 Vector nr. 15 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144016 3.918879 Converged root to diff. -0.000043 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.899101385261403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0480 % Double Excitation Contribution (+/-): 0.3099 % / 3.6422 % ||T1||/||T2|| : 4.9298 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 | | 0.677653 | | 3 2 | 1 1 | 49 | | 0.677653 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.082060 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.064321 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.064321 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.082060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.196008 Printed all double excitations greater than 0.039759 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.5409598262 Total MP2 energy: -112.9985400241 Total CC2 energy: -113.0737398996 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2001543 | 5.44648 | 43928.799 | 90.64 | | ^1A1 | 2 | 0.2210373 | 6.01473 | 48512.082 | 84.23 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1434483 | 3.90343 | 31483.254 | 97.54 | | ^3A1 | 2 | 0.1686616 | 4.58952 | 37016.941 | 97.04 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2115026 | 5.75528 | 46419.454 | 91.62 | | ^1B1 | 2 | 0.3892152 | 10.59108 | 85422.857 | 91.66 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1695181 | 4.61282 | 37204.916 | 98.01 | | ^3B1 | 2 | 0.3354301 | 9.12752 | 73618.402 | 96.61 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2115026 | 5.75528 | 46419.454 | 91.62 | | ^1B2 | 2 | 0.3892152 | 10.59108 | 85422.857 | 91.66 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1695181 | 4.61282 | 37204.916 | 98.01 | | ^3B2 | 2 | 0.3354301 | 9.12752 | 73618.402 | 96.61 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1892112 | 5.14870 | 41527.054 | 88.82 | | ^1A2 | 2 | 0.2001550 | 5.44650 | 43928.953 | 86.77 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1686616 | 4.58952 | 37016.941 | 97.04 | | ^3A2 | 2 | 0.1876083 | 5.10508 | 41175.255 | 96.35 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8735855615 2 ^1A1 -112.8527025873 1 ^3A1 -112.9302916376 2 ^3A1 -112.9050783070 1 ^1B1 -112.8622373019 2 ^1B1 -112.6845247221 1 ^3B1 -112.9042218263 2 ^3B1 -112.7383097741 1 ^1B2 -112.8622373019 2 ^1B2 -112.6845247221 1 ^3B2 -112.9042218263 2 ^3B2 -112.7383097741 1 ^1A2 -112.8845287179 2 ^1A2 -112.8735848590 1 ^3A2 -112.9050783070 2 ^3A2 -112.8861316331 Total SCF energy: -112.5409598262 Total RSTAR energy: -113.0737398996 Total CCSD energy: -112.9753642278 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1370701 | 3.72987 | 30083.404 | 91.24 | | ^1A1 | 2 | 0.2420690 | 6.58703 | 53127.998 | 91.02 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0893625 | 2.43168 | 19612.800 | 98.23 | | ^3A1 | 2 | 0.1146214 | 3.11901 | 25156.484 | 97.77 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1750488 | 4.76332 | 38418.773 | 93.04 | | ^1B1 | 2 | 0.3311903 | 9.01215 | 72687.859 | 90.85 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1302324 | 3.54381 | 28582.718 | 98.47 | | ^3B1 | 2 | 0.2912385 | 7.92500 | 63919.454 | 97.73 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1750488 | 4.76332 | 38418.773 | 93.04 | | ^1B2 | 2 | 0.3311903 | 9.01215 | 72687.859 | 90.85 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1302324 | 3.54381 | 28582.718 | 98.47 | | ^3B2 | 2 | 0.2912385 | 7.92500 | 63919.454 | 97.73 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1343020 | 3.65454 | 29475.880 | 90.49 | | ^1A2 | 2 | 0.1370709 | 3.72989 | 30083.577 | 87.55 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1146214 | 3.11901 | 25156.484 | 97.77 | | ^3A2 | 2 | 0.1286700 | 3.50129 | 28239.808 | 97.01 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8382941506 2 ^1A1 -112.7332952563 1 ^3A1 -112.8860017354 2 ^3A1 -112.8607428500 1 ^1B1 -112.8003154181 2 ^1B1 -112.6441739718 1 ^3B1 -112.8451317818 2 ^3B1 -112.6841257613 1 ^1B2 -112.8003154181 2 ^1B2 -112.6441739718 1 ^3B2 -112.8451317818 2 ^3B2 -112.6841257613 1 ^1A2 -112.8410622370 2 ^1A2 -112.8382933664 1 ^3A2 -112.8607428500 2 ^3A2 -112.8466941943 Total SCF energy: -112.5409598262 Total RSTAR energy: -112.9753642278 Total CC3 energy: -113.0431175402 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1623575 | 4.41797 | 35633.357 | 86.41 | | ^1A1 | 2 | 0.2500590 | 6.80445 | 54881.610 | 72.02 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1211002 | 3.29530 | 26578.415 | 97.06 | | ^3A1 | 2 | 0.1440115 | 3.91875 | 31606.866 | 96.05 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1886863 | 5.13442 | 41411.864 | 90.21 | | ^1B1 | 2 | 0.3342074 | 9.09424 | 73350.037 | 38.61 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1431881 | 3.89635 | 31426.160 | 97.60 | | ^3B1 | 2 | 0.2890460 | 7.86534 | 63438.261 | 76.93 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1886863 | 5.13442 | 41411.864 | 90.21 | | ^1B2 | 2 | 0.3342074 | 9.09424 | 73350.037 | 38.61 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1431881 | 3.89635 | 31426.160 | 97.60 | | ^3B2 | 2 | 0.2890460 | 7.86534 | 63438.261 | 76.93 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1596908 | 4.34541 | 35048.090 | 83.46 | | ^1A2 | 2 | 0.1623585 | 4.41800 | 35633.582 | 80.39 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1440162 | 3.91888 | 31607.892 | 96.05 | | ^3A2 | 2 | 0.1549180 | 4.21553 | 34000.565 | 94.96 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8807600164 2 ^1A1 -112.7930585221 1 ^3A1 -112.9220173693 2 ^3A1 -112.8991060598 1 ^1B1 -112.8544312012 2 ^1B1 -112.7089101770 1 ^3B1 -112.8999294201 2 ^3B1 -112.7540715507 1 ^1B2 -112.8544312012 2 ^1B2 -112.7089101770 1 ^3B2 -112.8999294201 2 ^3B2 -112.7540715507 1 ^1A2 -112.8834266924 2 ^1A2 -112.8807589909 1 ^3A2 -112.8991013853 2 ^3A2 -112.8881995638 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 30339.294 7614.617 Date and time (Linux) : Sat Jan 25 15:39:19 2020 Host name : nazare054.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 8 hours 25 minutes 47 seconds Total wall time used in DALTON: 2 hours 6 minutes 57 seconds Date and time (Linux) : Sat Jan 25 15:39:19 2020 Host name : nazare054.cluster