************************************************************************ *************** 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) : Wed Jan 22 15:50:48 2020 Host name : nazare066.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 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **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 2.500 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 8 : 0.00000000 0.00000000 1.07162319 Isotope 1 6 : 0.00000000 0.00000000 -1.42837681 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 -1.4283768141 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0716231859 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 : 1.322943 0.000000 Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.322943 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 11.999587 0.000000 1.000000 0.000000 IC 11.999587 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 42116.37 MHz ( 1.404851 cm-1) @ Nuclear repulsion energy : 19.200000000000 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 0.00272460 0.00692525 0.02310014 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: 4.59 seconds Total wall time used in HERMIT: 1.16 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** 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 -20.683393 -11.342837 -1.494063 -0.803798 -0.487967 -0.192842 Huckel EWMO eigenvalues for symmetry : 2 -0.683880 -0.339220 Huckel EWMO eigenvalues for symmetry : 3 -0.683880 -0.339220 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 15:50:49 2020 Host name : nazare066.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 -112.496664747 2.12D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 2.004276 @ MULPOP C 0.58; O -0.58; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.678850041 7.39D-01 -1.82D-01 5 1 1 0 Virial theorem: -V/T = 2.011162 @ MULPOP C 0.20; O -0.20; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -112.700020577 3.88D-01 -2.12D-02 5 1 1 0 Virial theorem: -V/T = 2.003379 @ MULPOP C 0.44; O -0.44; 3 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 4 -112.706456859 5.91D-02 -6.44D-03 5 1 1 0 Virial theorem: -V/T = 2.007198 @ MULPOP C 0.36; O -0.36; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -112.706909108 1.92D-02 -4.52D-04 5 1 1 0 Virial theorem: -V/T = 2.007033 @ MULPOP C 0.35; O -0.35; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -112.706978599 1.02D-02 -6.95D-05 5 1 1 0 Virial theorem: -V/T = 2.006992 @ MULPOP C 0.36; O -0.36; 6 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 7 -112.706991671 1.68D-03 -1.31D-05 5 1 1 0 Virial theorem: -V/T = 2.007019 @ MULPOP C 0.36; O -0.36; ----------------------------------------------------------------------------- @ 8 -112.706992168 2.49D-04 -4.98D-07 5 1 1 0 Virial theorem: -V/T = 2.007022 @ MULPOP C 0.36; O -0.36; ----------------------------------------------------------------------------- @ 9 -112.706992178 2.34D-05 -9.53D-09 5 1 1 0 Virial theorem: -V/T = 2.007022 @ MULPOP C 0.36; O -0.36; ----------------------------------------------------------------------------- @ 10 -112.706992178 3.44D-06 -8.15D-11 5 1 1 0 Virial theorem: -V/T = 2.007022 @ MULPOP C 0.36; O -0.36; ----------------------------------------------------------------------------- @ 11 -112.706992178 6.66D-07 -1.14D-12 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -112.706992177825 6.66D-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 -20.66395014 -11.44102631 -1.39909289 -0.79261863 -0.56498798 0.19334074 0.20931767 0.43350050 0.53029198 0.55595079 0.71460464 0.80823712 0.93736328 1.22040836 1.28124813 1.56660056 1.70703332 1.87034346 2.01024208 2.06759960 2.11541575 2.51258638 2.80117479 3.49023372 3.66492753 2 B1 -0.56655035 0.06600737 0.28294424 0.56958555 0.72393102 0.97610210 1.56484033 1.82556031 1.85168149 2.01768704 2.27253300 2.68507623 3.41929415 3.88788636 4.09848770 4.15939113 4.85870183 5.11475397 6.15676145 6.18922405 6.43634788 3 B2 -0.56655035 0.06600737 0.28294424 0.56958555 0.72393102 0.97610210 1.56484033 1.82556031 1.85168149 2.01768704 2.27253300 2.68507623 3.41929415 3.88788636 4.09848770 4.15939113 4.85870183 5.11475397 6.15676145 6.18922405 6.43634788 4 A2 0.55595079 1.28124813 1.70703332 2.06759960 3.66492753 3.81281350 4.19723278 5.02468431 5.68297041 6.24867146 7.37371803 9.30010531 9.88106260 11.74740254 12.11904705 21.53634343 E(LUMO) : 0.06600737 au (symmetry 3) - E(HOMO) : -0.56498798 au (symmetry 1) ------------------------------------------ gap : 0.63099534 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.529 0.925 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.706992177825 @ Nuclear repulsion: 19.200000000000 @ Electronic energy: -131.906992177825 @ Final gradient norm: 0.000000665999 Date and time (Linux) : Wed Jan 22 15:50:50 2020 Host name : nazare066.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 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 1.0023 -0.0080 -0.0047 0.0011 -0.0117 0.0039 2 C :s 0.0001 0.0082 0.3576 0.7251 0.5046 0.2101 -0.2641 3 C :s 0.0006 0.0048 0.0124 0.0227 -0.0377 1.3134 -0.5410 4 C :s -0.0033 -0.0135 -0.0862 -0.0336 0.1207 -0.4585 -0.8584 5 C :s -0.0001 -0.0058 -0.0743 -0.1289 0.1952 -6.4760 0.7930 6 C :pz 0.0002 0.0175 0.2462 0.0727 -0.7082 -0.1871 0.0083 7 C :pz -0.0004 -0.0093 -0.0014 0.0001 0.0029 0.1373 -0.2035 8 C :pz -0.0011 -0.0110 -0.0967 -0.0436 0.1262 -1.1277 0.3752 9 C :pz -0.0001 -0.0043 -0.0539 -0.0427 0.1150 -0.9904 -2.3289 10 C :dxx -0.0001 -0.0008 -0.0023 -0.0000 0.0048 -0.0207 0.0192 11 C :dyy -0.0001 -0.0008 -0.0023 -0.0000 0.0048 -0.0207 0.0192 12 C :dzz 0.0003 -0.0015 0.0060 0.0055 -0.0023 -0.0185 -0.0038 13 C :dxx 0.0008 0.0028 -0.0006 0.0002 -0.0100 0.2680 -0.1810 14 C :dyy 0.0008 0.0028 -0.0006 0.0002 -0.0100 0.2680 -0.1810 15 C :dzz -0.0017 0.0068 0.0065 -0.0038 -0.0243 0.2520 -0.0484 16 C :dxx 0.0001 0.0010 -0.0027 0.0069 -0.0082 0.8901 -0.3686 17 C :dyy 0.0001 0.0010 -0.0027 0.0069 -0.0082 0.8901 -0.3686 18 C :dzz -0.0002 0.0011 0.0030 0.0063 -0.0064 0.6214 -0.8282 21 C :fzzz -0.0000 0.0004 0.0022 0.0013 -0.0016 0.0022 -0.0105 22 C :fxxz -0.0001 0.0005 0.0028 0.0006 -0.0052 0.0786 -0.0904 23 C :fyyz -0.0001 0.0005 0.0028 0.0006 -0.0052 0.0786 -0.0904 24 C :fzzz -0.0002 0.0008 0.0051 0.0011 -0.0039 0.0373 -0.1469 26 C :g500 -0.0001 -0.0004 -0.0004 0.0003 0.0017 -0.0098 0.0159 30 C :g500 0.0002 -0.0006 0.0008 0.0012 0.0005 -0.0093 -0.0108 31 O :s 1.0018 -0.0001 -0.0089 -0.0001 0.0011 0.0223 0.0250 32 O :s 0.0067 0.0005 0.8355 -0.4329 0.0382 0.2607 0.2780 33 O :s 0.0003 -0.0006 0.0070 -0.0044 0.0007 -0.2864 -0.3478 34 O :s -0.0023 -0.0004 -0.0177 -0.0148 0.0059 -0.2263 -0.2431 35 O :s -0.0024 0.0010 -0.0521 -0.0751 -0.0091 3.6513 4.7018 36 O :pz -0.0097 -0.0004 -0.1520 -0.5784 0.5304 0.0136 -0.1305 37 O :pz 0.0070 -0.0004 0.0075 0.0073 -0.0031 -0.0046 0.0533 38 O :pz -0.0015 0.0010 -0.0288 0.0090 -0.0008 -0.1029 -0.3518 39 O :pz 0.0021 -0.0001 0.0231 0.0339 0.0177 -0.7629 -1.1907 40 O :dxx -0.0007 -0.0000 0.0016 -0.0020 0.0009 -0.0088 -0.0104 41 O :dyy -0.0007 -0.0000 0.0016 -0.0020 0.0009 -0.0088 -0.0104 43 O :dxx 0.0015 -0.0000 -0.0035 -0.0009 0.0011 -0.0189 -0.0191 44 O :dyy 0.0015 -0.0000 -0.0035 -0.0009 0.0011 -0.0189 -0.0191 45 O :dzz 0.0016 -0.0003 0.0012 0.0070 -0.0031 -0.0307 -0.0500 46 O :dxx 0.0003 -0.0003 0.0029 -0.0047 0.0050 -0.2916 -0.3393 47 O :dyy 0.0003 -0.0003 0.0029 -0.0047 0.0050 -0.2916 -0.3393 48 O :dzz 0.0011 -0.0001 0.0162 0.0119 -0.0136 -0.1512 -0.1757 52 O :fxxz 0.0005 0.0001 0.0042 0.0012 -0.0010 -0.0088 0.0169 53 O :fyyz 0.0005 0.0001 0.0042 0.0012 -0.0010 -0.0088 0.0169 54 O :fzzz 0.0004 -0.0002 0.0014 -0.0013 0.0022 -0.0196 -0.0005 Orbital 8 9 10 11 12 13 14 1 C :s 0.0008 0.0007 -0.0000 -0.0018 -0.0628 -0.0083 0.0223 2 C :s 0.1184 0.3237 -0.0000 -0.0307 -0.9337 0.0905 0.1542 3 C :s -0.2017 0.5114 -0.0000 0.1675 3.5973 0.1689 -0.1031 4 C :s 3.5739 -0.8368 0.0000 -1.9970 -2.7371 0.5159 -5.4105 5 C :s -0.5201 -2.2880 0.0000 -4.2054 -6.9724 1.0431 -1.1149 6 C :pz 0.1703 0.6798 0.0000 -0.0370 0.1248 1.0972 0.6434 7 C :pz -1.0856 -0.5094 -0.0000 0.8006 -0.1649 0.8205 5.3115 8 C :pz 6.7936 1.5782 0.0000 -4.5049 0.8699 -2.7373 -25.5576 9 C :pz -0.3172 -1.7835 -0.0000 -2.1062 0.0691 1.6971 -0.9264 10 C :dxx 0.0122 0.0250 0.2023 -0.0052 -0.0416 -0.0826 0.0461 11 C :dyy 0.0122 0.0250 -0.2023 -0.0052 -0.0416 -0.0826 0.0461 12 C :dzz -0.0094 -0.0536 0.0000 -0.0007 -0.0670 0.1579 -0.1753 13 C :dxx -0.1117 -0.0202 -1.0464 0.0656 0.6644 0.4853 -0.3146 14 C :dyy -0.1117 -0.0202 1.0464 0.0656 0.6644 0.4853 -0.3146 15 C :dzz 0.1835 0.2561 -0.0000 -0.0999 0.8516 -0.8920 0.8635 16 C :dxx 0.1879 0.5023 0.6491 -0.0285 2.1581 -0.2716 -0.3427 17 C :dyy 0.1879 0.5023 -0.6491 -0.0285 2.1581 -0.2716 -0.3427 18 C :dzz 1.1952 -0.5416 -0.0000 -0.5079 2.0769 1.5839 -3.6029 19 C :fxxz -0.0223 -0.0141 -0.0003 0.0204 0.0010 0.0265 0.0997 20 C :fyyz -0.0223 -0.0141 0.0003 0.0204 0.0010 0.0265 0.0997 21 C :fzzz -0.0111 -0.0148 -0.0000 -0.0011 0.0083 0.0118 0.0817 22 C :fxxz -0.5545 -0.1955 0.0066 0.3453 -0.0429 0.3594 2.3594 23 C :fyyz -0.5545 -0.1955 -0.0066 0.3453 -0.0429 0.3594 2.3594 24 C :fzzz -0.3930 -0.3125 -0.0000 0.2861 -0.0465 0.4949 2.0939 25 C :g500 0.0049 0.0114 0.0974 -0.0033 -0.0071 -0.0401 0.0266 26 C :g500 0.0097 0.0229 0.0000 -0.0065 -0.0142 -0.0803 0.0532 27 C :g500 -0.0023 -0.0082 0.0976 0.0045 -0.0266 0.0338 -0.0536 28 C :g500 0.0049 0.0114 -0.0974 -0.0033 -0.0071 -0.0401 0.0266 29 C :g500 -0.0023 -0.0082 -0.0976 0.0045 -0.0266 0.0338 -0.0536 30 C :g500 0.0073 -0.0300 0.0000 -0.0031 -0.0205 0.0930 -0.1231 31 O :s 0.0370 0.0033 -0.0000 0.1303 0.0002 -0.0136 -0.0120 32 O :s -0.0327 -0.2364 -0.0000 0.1541 0.0169 -0.1653 -0.1544 33 O :s -0.1218 -0.1858 0.0000 -1.7169 0.0601 0.2588 -0.5093 34 O :s -0.6673 0.0645 -0.0000 -2.1512 0.1219 -0.2485 0.1131 35 O :s -2.9550 3.1288 -0.0000 16.2108 -1.5787 -4.7988 14.8292 36 O :pz -0.1534 0.5388 0.0000 0.0387 -0.1871 0.5912 -0.4242 37 O :pz 0.1041 0.1728 -0.0000 -0.1199 0.1047 -0.7512 0.9108 38 O :pz -0.1634 -0.8788 0.0000 0.2604 -0.4860 3.3699 -4.2013 39 O :pz 3.3395 -0.4474 0.0000 -3.5235 1.2673 -0.1246 -4.4367 40 O :dxx -0.0096 -0.0063 0.0040 -0.0541 0.0030 0.0030 -0.0079 41 O :dyy -0.0096 -0.0063 -0.0040 -0.0541 0.0030 0.0030 -0.0079 42 O :dzz -0.0223 0.0033 0.0000 -0.0479 -0.0055 0.0051 0.0250 43 O :dxx -0.0265 -0.0121 -0.0054 -0.1089 -0.0010 0.0191 -0.0291 44 O :dyy -0.0265 -0.0121 0.0054 -0.1089 -0.0010 0.0191 -0.0291 45 O :dzz 0.0619 -0.0261 0.0000 -0.1727 0.0277 0.0291 -0.1173 46 O :dxx -0.1089 -0.1809 0.0222 -1.6848 0.0773 0.1510 -0.4409 47 O :dyy -0.1089 -0.1809 -0.0222 -1.6848 0.0773 0.1510 -0.4409 48 O :dzz -0.5977 0.0571 0.0000 -1.4103 -0.0324 0.1794 0.1350 49 O :fxxz 0.0088 0.0012 -0.0009 -0.0019 0.0022 -0.0147 0.0149 50 O :fyyz 0.0088 0.0012 0.0009 -0.0019 0.0022 -0.0147 0.0149 52 O :fxxz 0.0771 0.0565 -0.0001 -0.0390 0.0331 -0.2955 0.3534 53 O :fyyz 0.0771 0.0565 0.0001 -0.0390 0.0331 -0.2955 0.3534 54 O :fzzz 0.1412 0.0435 -0.0000 -0.0787 0.0634 -0.3091 0.2365 55 O :g500 -0.0013 -0.0025 0.0011 -0.0194 0.0011 0.0029 -0.0064 56 O :g500 -0.0025 -0.0049 0.0000 -0.0387 0.0022 0.0057 -0.0128 57 O :g500 -0.0077 -0.0009 0.0012 -0.0363 0.0023 -0.0004 0.0033 58 O :g500 -0.0013 -0.0025 -0.0011 -0.0194 0.0011 0.0029 -0.0064 59 O :g500 -0.0077 -0.0009 -0.0012 -0.0363 0.0023 -0.0004 0.0033 60 O :g500 -0.0120 0.0021 0.0000 -0.0134 -0.0032 -0.0021 0.0205 Orbital 15 10 C :dxx 0.0585 11 C :dyy -0.0585 13 C :dxx -0.3324 14 C :dyy 0.3324 16 C :dxx 0.2474 17 C :dyy -0.2474 22 C :fxxz -0.0863 23 C :fyyz 0.0863 25 C :g500 0.0282 27 C :g500 0.0322 28 C :g500 -0.0282 29 C :g500 -0.0322 40 O :dxx -0.0387 41 O :dyy 0.0387 43 O :dxx 0.1176 44 O :dyy -0.1176 46 O :dxx -0.5164 47 O :dyy 0.5164 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.3915 -0.7119 -0.5547 0.2154 0.0903 1.1978 -0.1979 2 C :px 0.0004 -0.1150 1.0417 0.0897 0.1037 2.9364 0.1948 3 C :px 0.0460 0.5623 -4.7830 -0.4762 -0.3652 -12.4770 -1.3477 4 C :px 0.0261 -0.5776 1.9492 -0.8898 0.7461 1.2388 -0.3583 5 C :dxz -0.0064 0.0039 0.0046 0.0252 0.4121 -0.0520 -0.3918 6 C :dxz -0.0268 0.0070 -0.0418 -0.1442 -2.1226 0.3162 2.4789 7 C :dxz -0.0301 0.0095 0.0124 -0.2126 1.9143 -0.2385 -1.6242 8 C :fxxx -0.0004 -0.0043 0.0264 0.0028 0.0044 0.0666 0.0035 9 C :fxyy -0.0004 -0.0043 0.0264 0.0028 0.0044 0.0666 0.0035 10 C :fxzz -0.0030 -0.0028 0.0264 0.0006 -0.0018 0.0665 0.0059 11 C :fxxx -0.0027 -0.0627 0.4907 0.0547 0.0441 1.3460 0.0873 12 C :fxyy -0.0027 -0.0627 0.4907 0.0547 0.0441 1.3460 0.0873 13 C :fxzz -0.0093 -0.0597 0.4911 -0.0103 0.1374 1.3479 -0.0683 14 C :g500 0.0004 0.0008 0.0032 0.0164 0.1939 -0.0272 -0.2003 15 C :g500 0.0004 0.0008 0.0032 0.0164 0.1939 -0.0272 -0.2003 16 C :g500 -0.0008 0.0000 0.0028 0.0047 0.2062 -0.0277 -0.2399 17 O :px -0.8110 0.4618 0.0460 -0.6538 -0.1645 0.1198 -0.0448 18 O :px 0.0074 0.0943 -0.0148 1.2507 0.1286 -0.1974 0.0155 19 O :px -0.0037 -0.3629 0.0342 -4.7994 -0.4913 0.7286 -0.1536 20 O :px -0.0165 0.3251 -0.0371 2.4556 -1.2004 -0.0407 1.4259 21 O :dxz 0.0037 0.0015 0.0021 -0.0006 -0.0007 -0.0035 -0.0568 22 O :dxz 0.0065 0.0059 0.0099 0.0214 -0.0469 0.0180 0.1306 23 O :dxz 0.0245 0.0013 0.0141 -0.1327 0.1791 -0.0510 -1.4890 24 O :fxxx -0.0003 0.0019 0.0003 0.0214 0.0010 -0.0026 0.0041 25 O :fxyy -0.0003 0.0019 0.0003 0.0214 0.0010 -0.0026 0.0041 26 O :fxzz -0.0009 0.0011 0.0003 0.0172 0.0038 -0.0001 -0.0017 27 O :fxxx 0.0006 0.0415 -0.0007 0.5273 0.0513 -0.0736 0.0225 28 O :fxyy 0.0006 0.0415 -0.0007 0.5273 0.0513 -0.0736 0.0225 29 O :fxzz -0.0040 0.0426 -0.0062 0.5564 0.0202 -0.0727 0.1054 32 O :g500 0.0010 0.0002 0.0000 -0.0012 0.0034 -0.0028 -0.0124 Orbital 8 9 10 11 1 C :px -0.0924 -0.0000 -0.0080 1.0219 2 C :px 0.0978 0.0000 0.1410 -2.5243 3 C :px -0.6772 0.0000 -0.3845 11.6630 4 C :px -0.1421 0.0000 0.5519 -1.3189 5 C :dxz 0.7563 -0.0000 0.6001 0.0487 6 C :dxz -4.5766 0.0000 -3.7142 -0.2300 7 C :dxz 0.6543 -0.0000 1.0333 0.0013 8 C :fxxx 0.0081 0.0231 0.0074 -0.0945 9 C :fxyy 0.0081 -0.0693 0.0074 -0.0945 10 C :fxzz -0.0050 0.0000 -0.0374 -0.1028 11 C :fxxx 0.0818 -0.2142 -0.0859 -1.6981 12 C :fxyy 0.0818 0.6425 -0.0859 -1.6981 13 C :fxzz 0.0819 -0.0000 0.5560 -1.6736 14 C :g500 0.3906 -0.0009 0.3020 0.0219 15 C :g500 0.3906 0.0027 0.3020 0.0219 16 C :g500 0.3816 -0.0000 0.3373 0.0121 17 O :px 0.5679 0.0000 -0.3896 0.1078 18 O :px 2.7840 0.0000 -2.3966 0.5496 19 O :px -10.2432 -0.0000 8.6708 -1.9381 20 O :px 1.1137 0.0000 -1.4273 0.2422 21 O :dxz -0.0191 -0.0000 -0.0189 0.0003 22 O :dxz 0.0552 0.0000 0.0569 0.0246 23 O :dxz -0.6424 0.0000 0.0110 -0.1618 24 O :fxxx 0.0458 0.0011 -0.0402 0.0082 25 O :fxyy 0.0458 -0.0032 -0.0402 0.0082 26 O :fxzz 0.0387 0.0000 -0.0279 0.0020 27 O :fxxx 1.1800 -0.0100 -0.9980 0.2134 28 O :fxyy 1.1800 0.0301 -0.9980 0.2134 29 O :fxzz 1.1995 0.0000 -1.1630 0.2564 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.3915 -0.7119 -0.5547 0.2154 0.0903 1.1978 -0.1979 2 C :py 0.0004 -0.1150 1.0417 0.0897 0.1037 2.9364 0.1948 3 C :py 0.0460 0.5623 -4.7830 -0.4762 -0.3652 -12.4770 -1.3477 4 C :py 0.0261 -0.5776 1.9492 -0.8898 0.7461 1.2388 -0.3583 5 C :dyz -0.0064 0.0039 0.0046 0.0252 0.4121 -0.0520 -0.3918 6 C :dyz -0.0268 0.0070 -0.0418 -0.1442 -2.1226 0.3162 2.4789 7 C :dyz -0.0301 0.0095 0.0124 -0.2126 1.9143 -0.2385 -1.6242 8 C :fxxy -0.0004 -0.0043 0.0264 0.0028 0.0044 0.0666 0.0035 9 C :fyyy -0.0004 -0.0043 0.0264 0.0028 0.0044 0.0666 0.0035 10 C :fyzz -0.0030 -0.0028 0.0264 0.0006 -0.0018 0.0665 0.0059 11 C :fxxy -0.0027 -0.0627 0.4907 0.0547 0.0441 1.3460 0.0873 12 C :fyyy -0.0027 -0.0627 0.4907 0.0547 0.0441 1.3460 0.0873 13 C :fyzz -0.0093 -0.0597 0.4911 -0.0103 0.1374 1.3479 -0.0683 14 C :g500 0.0004 0.0008 0.0032 0.0164 0.1939 -0.0272 -0.2003 15 C :g500 0.0004 0.0008 0.0032 0.0164 0.1939 -0.0272 -0.2003 16 C :g500 -0.0008 0.0000 0.0028 0.0047 0.2062 -0.0277 -0.2399 17 O :py -0.8110 0.4618 0.0460 -0.6538 -0.1645 0.1198 -0.0448 18 O :py 0.0074 0.0943 -0.0148 1.2507 0.1286 -0.1974 0.0155 19 O :py -0.0037 -0.3629 0.0342 -4.7994 -0.4913 0.7286 -0.1536 20 O :py -0.0165 0.3251 -0.0371 2.4556 -1.2004 -0.0407 1.4259 21 O :dyz 0.0037 0.0015 0.0021 -0.0006 -0.0007 -0.0035 -0.0568 22 O :dyz 0.0065 0.0059 0.0099 0.0214 -0.0469 0.0180 0.1306 23 O :dyz 0.0245 0.0013 0.0141 -0.1327 0.1791 -0.0510 -1.4890 24 O :fxxy -0.0003 0.0019 0.0003 0.0214 0.0010 -0.0026 0.0041 25 O :fyyy -0.0003 0.0019 0.0003 0.0214 0.0010 -0.0026 0.0041 26 O :fyzz -0.0009 0.0011 0.0003 0.0172 0.0038 -0.0001 -0.0017 27 O :fxxy 0.0006 0.0415 -0.0007 0.5273 0.0513 -0.0736 0.0225 28 O :fyyy 0.0006 0.0415 -0.0007 0.5273 0.0513 -0.0736 0.0225 29 O :fyzz -0.0040 0.0426 -0.0062 0.5564 0.0202 -0.0727 0.1054 32 O :g500 0.0010 0.0002 0.0000 -0.0012 0.0034 -0.0028 -0.0124 Orbital 8 9 10 11 1 C :py -0.0924 -0.0000 -0.0080 1.0219 2 C :py 0.0978 -0.0000 0.1410 -2.5243 3 C :py -0.6772 0.0000 -0.3845 11.6630 4 C :py -0.1421 0.0000 0.5519 -1.3189 5 C :dyz 0.7563 -0.0000 0.6001 0.0487 6 C :dyz -4.5766 0.0000 -3.7142 -0.2300 7 C :dyz 0.6543 -0.0000 1.0333 0.0013 8 C :fxxy 0.0081 -0.0693 0.0074 -0.0945 9 C :fyyy 0.0081 0.0231 0.0074 -0.0945 10 C :fyzz -0.0050 0.0000 -0.0374 -0.1028 11 C :fxxy 0.0818 0.6425 -0.0859 -1.6981 12 C :fyyy 0.0818 -0.2142 -0.0859 -1.6981 13 C :fyzz 0.0819 -0.0000 0.5560 -1.6736 14 C :g500 0.3906 0.0027 0.3020 0.0219 15 C :g500 0.3906 -0.0009 0.3020 0.0219 16 C :g500 0.3816 -0.0000 0.3373 0.0121 17 O :py 0.5679 -0.0000 -0.3896 0.1078 18 O :py 2.7840 0.0000 -2.3966 0.5496 19 O :py -10.2432 -0.0000 8.6708 -1.9381 20 O :py 1.1137 0.0000 -1.4273 0.2422 21 O :dyz -0.0191 -0.0000 -0.0189 0.0003 22 O :dyz 0.0552 0.0000 0.0569 0.0246 23 O :dyz -0.6424 0.0000 0.0110 -0.1618 24 O :fxxy 0.0458 -0.0032 -0.0402 0.0082 25 O :fyyy 0.0458 0.0011 -0.0402 0.0082 26 O :fyzz 0.0387 0.0000 -0.0279 0.0020 27 O :fxxy 1.1800 0.0301 -0.9980 0.2134 28 O :fyyy 1.1800 -0.0100 -0.9980 0.2134 29 O :fyzz 1.1995 0.0000 -1.1630 0.2564 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :dxy -0.4046 -0.1171 -1.1558 0.0813 -1.2598 2.3774 -0.1464 2 C :dxy 2.0927 0.6649 6.9658 -0.4826 5.5081 -10.9551 0.6317 3 C :dxy -1.2982 -0.4948 -1.1971 0.2944 -0.5184 0.9451 -0.2726 4 C :fxyz 0.0007 -0.0196 0.0021 -0.1109 0.0551 0.0525 -0.0155 5 C :fxyz -0.0132 0.1727 0.0245 1.1418 -0.3568 -0.2792 -0.2773 6 C :g500 -0.1947 -0.0564 -0.5952 0.0411 -0.6192 1.1267 -0.0681 7 C :g500 -0.1947 -0.0564 -0.5952 0.0411 -0.6192 1.1267 -0.0681 8 C :g500 -0.1951 -0.0643 -0.5977 0.0448 -0.5101 1.2254 -0.0882 9 O :dxy -0.0080 0.0775 -0.0107 -0.0160 -0.0153 0.0020 -0.0236 10 O :dxy 0.0108 -0.2352 0.0549 0.0411 0.3579 0.1188 -0.9006 11 O :dxy -0.0443 1.0328 -0.0797 -0.6784 -0.0487 0.0412 0.9072 12 O :fxyz 0.0019 -0.0014 0.0029 -0.0022 0.0636 0.0415 0.0359 13 O :fxyz 0.0002 0.0022 -0.0343 -0.0190 -0.7976 -0.5885 -0.4471 14 O :g500 -0.0021 0.0142 -0.0035 0.0036 0.0011 0.0046 -0.0393 15 O :g500 -0.0021 0.0142 -0.0035 0.0036 0.0011 0.0046 -0.0393 16 O :g500 -0.0024 0.0140 -0.0017 -0.0069 -0.0022 0.0060 -0.0451 Orbital 8 9 10 1 C :dxy -0.0000 0.2791 0.0417 2 C :dxy 0.0000 -1.3836 -0.1928 3 C :dxy -0.0000 0.0032 -0.0763 4 C :fxyz 0.0000 -0.2312 1.1677 5 C :fxyz -0.0000 -0.2493 -0.7176 6 C :g500 -0.2886 0.2441 0.0498 7 C :g500 0.2886 0.2441 0.0498 8 C :g500 0.0000 -0.5420 -0.1909 9 O :dxy -0.0000 0.0409 -0.0339 10 O :dxy 0.0000 -0.0142 0.0853 11 O :dxy 0.0000 0.2792 0.2808 12 O :fxyz 0.0000 0.0442 0.0031 13 O :fxyz 0.0000 -0.6530 -0.1883 14 O :g500 -0.0033 0.0252 -0.0210 15 O :g500 0.0033 0.0252 -0.0210 16 O :g500 0.0000 -0.0489 0.0236 Total CPU time used in SIRIUS : 2.63 seconds Total wall time used in SIRIUS : 0.95 seconds Date and time (Linux) : Wed Jan 22 15:50:50 2020 Host name : nazare066.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 -20.6640 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.4410 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 : -113.1235610659943234 Iter. 1: Coupled cluster CC2 energy : -113.1216023955166321 Iter. 2: Coupled cluster CC2 energy : -113.1360551817336386 Iter. 3: Coupled cluster CC2 energy : -113.1444648732815637 Iter. 4: Coupled cluster CC2 energy : -113.1441930494691661 Iter. 5: Coupled cluster CC2 energy : -113.1440382251529115 Iter. 6: Coupled cluster CC2 energy : -113.1440910723450770 Iter. 7: Coupled cluster CC2 energy : -113.1440927163130112 Iter. 8: Coupled cluster CC2 energy : -113.1440882208264469 Iter. 9: Coupled cluster CC2 energy : -113.1440882425020931 Iter. 10: Coupled cluster CC2 energy : -113.1440883395324022 Iter. 11: Coupled cluster CC2 energy : -113.1440883631413783 Iter. 12: Coupled cluster CC2 energy : -113.1440883950306784 Iter. 13: Coupled cluster CC2 energy : -113.1440883947016545 CC2 energy converged to within 0.10D-07 is -113.144088394702 Final 2-norm of the CC vector function: 1.46755349D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7069921778 Total MP2 energy: -113.1235610660 Total CC2 energy: -113.1440883947 +--------------------------------------------+ ! 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 3 roots. Start vector guessed from diagonal ... selected element no.197 Start vector guessed from diagonal ... selected element no.166 Start vector guessed from diagonal ... selected element no.111 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2795012095 7.6056147989 2 0.3640319252 9.9058125826 3 0.4834938931 13.1565380885 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.864587185198943 @@ 1 2 -112.780056469455900 @@ 1 3 -112.660594501596549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7198 % Double Excitation Contribution : 5.2802 % ||T1||/||T2|| : 4.2354 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 | | -0.663041 | | 3 3 | 1 1 | 197 | | 0.663041 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.091691 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.052862 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.091691 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.052862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.194648 Printed all double excitations greater than 0.045957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2225 % Double Excitation Contribution : 8.7775 % ||T1||/||T2|| : 3.2238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 114 | | 0.213118 | | 2 2 | 1 1 | 166 | | 0.610302 | | 3 3 | 1 1 | 197 | | 0.610302 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.098696 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.163543 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.098696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9146 Printed all single excitations greater than 0.191021 Printed all double excitations greater than 0.059254 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3838 % Double Excitation Contribution : 5.6162 % ||T1||/||T2|| : 4.0995 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 | | 0.806134 | | 1 1 | 2 3 | 112 | | 0.472249 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 166 56 | 13751 | 0.080069 | | 3 1 3 1 | 1 1 1 2 | 197 56 | 19362 | 0.080069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.194303 Printed all double excitations greater than 0.047397 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.197 Start vector guessed from diagonal ... selected element no.166 Start vector guessed from diagonal ... selected element no.111 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2173530452 5.9144772217 2 0.2448647683 6.6631092900 3 0.4409856545 11.9998300743 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.926735349518694 @@ 1 2 -112.899223626390068 @@ 1 3 -112.703102740251353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6287 % Double Excitation Contribution (+/-): 0.7759 % / 0.5955 % ||T1||/||T2|| : 8.4807 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 | | 0.670163 | | 3 3 | 1 1 | 197 | | 0.670163 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.062270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.198624 Printed all double excitations greater than 0.023421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4049 % Double Excitation Contribution (+/-): 0.3167 % / 1.2785 % ||T1||/||T2|| : 7.8544 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 | | -0.672768 | | 3 3 | 1 1 | 197 | | 0.672768 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.072754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.198398 Printed all double excitations greater than 0.025260 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3212 % Double Excitation Contribution (+/-): 0.5590 % / 1.1198 % ||T1||/||T2|| : 7.6529 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 | | 0.883916 | | 1 1 | 2 3 | 112 | | 0.325205 | | 1 1 | 4 3 | 114 | | -0.270080 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | 0.031126 | | 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.039672 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | 0.031126 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.039672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198314 Printed all double excitations greater than 0.025914 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no. 95 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2576367270 7.0106519653 2 0.4600084460 12.5174665647 3 0.4945630598 13.4577454353 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.886451667692029 @@ 2 2 -112.684079948673954 @@ 2 3 -112.649525334938957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8556 % Double Excitation Contribution : 5.1444 % ||T1||/||T2|| : 4.2940 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 | | 0.930042 | | 2 1 | 2 3 | 64 | | 0.216167 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.088468 | | 1 1 2 1 | 6 44 1 1 | 99 44 | 7151 | -0.064116 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.106204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.194788 Printed all double excitations greater than 0.045363 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0997 % Double Excitation Contribution : 9.9003 % ||T1||/||T2|| : 3.0167 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 | | 0.885721 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.072340 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.128136 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.161397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9123 Printed all single excitations greater than 0.189842 Printed all double excitations greater than 0.062929 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4260 % Double Excitation Contribution : 6.5740 % ||T1||/||T2|| : 3.7698 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 | | 0.929521 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 20 3 3 | 69 130 | 21225 | 0.051295 | | 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.135467 | | 1 1 2 1 | 30 20 1 3 | 123 130 | 21279 | 0.066731 | | 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.112667 | | 4 1 3 1 | 6 20 1 3 | 154 130 | 21310 | 0.054956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.193314 Printed all double excitations greater than 0.051280 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no. 95 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1945875294 5.2949960242 2 0.3853826206 10.4867945558 3 0.4796746301 13.0526106563 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.949500865328403 @@ 2 2 -112.758705774146819 @@ 2 3 -112.664413764568081 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9727 % Double Excitation Contribution (+/-): 0.2969 % / 0.7305 % ||T1||/||T2|| : 9.8152 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 | | 0.946663 | | 2 1 | 2 3 | 64 | | 0.262970 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.027192 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.035680 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.027089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198970 Printed all double excitations greater than 0.020272 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4859 % Double Excitation Contribution (+/-): 0.6982 % / 1.8160 % ||T1||/||T2|| : 6.2270 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 | | 0.934863 | | 2 1 | 2 2 | 33 | | 0.266280 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | -0.034635 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.035873 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.041478 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.055559 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | -0.042562 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.037945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.197470 Printed all double excitations greater than 0.031712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0790 % Double Excitation Contribution (+/-): 0.5593 % / 1.3618 % ||T1||/||T2|| : 7.1453 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 | | 0.886595 | | 1 2 | 2 1 | 95 | | 0.357117 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 28 20 1 3 | 121 130 | (-) 21277 | 0.056692 | | 4 1 3 1 | 4 20 1 3 | 152 130 | (+) 21308 | -0.044303 | | 4 1 3 1 | 4 20 1 3 | 152 130 | (-) 21308 | 0.050659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.198070 Printed all double excitations greater than 0.027720 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no.111 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2576367270 7.0106519653 2 0.4600084460 12.5174665647 3 0.4945630598 13.4577454353 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.886451667692043 @@ 3 2 -112.684079948673968 @@ 3 3 -112.649525334938957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8556 % Double Excitation Contribution : 5.1444 % ||T1||/||T2|| : 4.2940 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 | | 0.930042 | | 3 1 | 2 3 | 64 | | 0.216167 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.106204 | | 4 1 2 1 | 6 44 1 1 | 99 44 | 7151 | -0.064116 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.088468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.194788 Printed all double excitations greater than 0.045363 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0997 % Double Excitation Contribution : 9.9003 % ||T1||/||T2|| : 3.0167 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 | | 0.885721 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.072340 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.161397 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.128136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9123 Printed all single excitations greater than 0.189842 Printed all double excitations greater than 0.062929 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4260 % Double Excitation Contribution : 6.5740 % ||T1||/||T2|| : 3.7698 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 | | 0.929521 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 42 3 3 | 93 152 | 24857 | 0.051295 | | 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.135467 | | 3 1 1 1 | 14 43 1 3 | 14 153 | 24942 | 0.066731 | | 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.112667 | | 1 1 3 1 | 38 42 1 3 | 147 152 | 24911 | 0.054956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.193314 Printed all double excitations greater than 0.051280 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no.111 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1945875294 5.2949960242 2 0.3853826206 10.4867945558 3 0.4796746301 13.0526106563 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.949500865328417 @@ 3 2 -112.758705774146833 @@ 3 3 -112.664413764568081 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9727 % Double Excitation Contribution (+/-): 0.2969 % / 0.7305 % ||T1||/||T2|| : 9.8152 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 | | 0.946663 | | 3 1 | 2 3 | 64 | | 0.262970 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.027089 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.035680 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.027192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198970 Printed all double excitations greater than 0.020272 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4859 % Double Excitation Contribution (+/-): 0.6982 % / 1.8160 % ||T1||/||T2|| : 6.2270 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 | | 0.934863 | | 3 1 | 2 2 | 33 | | 0.266280 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.037945 | | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.042562 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.035873 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.055559 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.041478 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | 0.034635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.197470 Printed all double excitations greater than 0.031712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0790 % Double Excitation Contribution (+/-): 0.5593 % / 1.3618 % ||T1||/||T2|| : 7.1453 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 | | 0.886595 | | 1 3 | 2 1 | 111 | | 0.357117 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 43 1 3 | 12 153 | (-) 24940 | 0.056692 | | 1 1 3 1 | 36 42 1 3 | 145 152 | (-) 24909 | 0.050659 | | 3 1 2 2 | 22 26 1 1 | 70 119 | (+) 50278 | 0.044303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.198070 Printed all double excitations greater than 0.027720 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 50 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2684387497 7.3045899541 2 0.2795013334 7.6056181714 3 0.5711159860 15.5408565232 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.875649645032155 @@ 4 2 -112.864587061261119 @@ 4 3 -112.572972408713383 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0429 % Double Excitation Contribution : 5.9571 % ||T1||/||T2|| : 3.9732 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 | | -0.659826 | | 3 2 | 1 1 | 49 | | 0.659836 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.081707 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.081705 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.081707 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.081705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.193951 Printed all double excitations greater than 0.048814 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0157 % Double Excitation Contribution : 6.9843 % ||T1||/||T2|| : 3.6494 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 | | 0.657051 | | 3 2 | 1 1 | 49 | | 0.657049 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.094387 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.087346 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.087347 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.094386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.192889 Printed all double excitations greater than 0.052856 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0127 % Double Excitation Contribution : 7.9873 % ||T1||/||T2|| : 3.3941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 81 | | 0.648930 | | 3 2 | 2 1 | 50 | | 0.648899 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.105390 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.098319 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.098321 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.105392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.191846 Printed all double excitations greater than 0.056524 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 50 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2448632342 6.6630675453 2 0.2671734265 7.2701587590 3 0.5710751611 15.5397456209 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.899225160480782 @@ 4 2 -112.876914968208780 @@ 4 3 -112.573013233623271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4047 % Double Excitation Contribution (+/-): 0.3167 % / 1.2785 % ||T1||/||T2|| : 7.8540 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 | | 0.672774 | | 3 2 | 1 1 | 49 | | 0.672766 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.038166 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.034588 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.034588 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.038166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.198398 Printed all double excitations greater than 0.025261 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0424 % Double Excitation Contribution (+/-): 0.3531 % / 1.6044 % ||T1||/||T2|| : 7.0769 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 | | -0.673913 | | 3 2 | 1 1 | 49 | | 0.673916 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.045243 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.038039 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.038040 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.045241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.198033 Printed all double excitations greater than 0.027983 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3598 % Double Excitation Contribution (+/-): 0.7096 % / 1.9305 % ||T1||/||T2|| : 6.0726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 81 | | 0.668876 | | 3 2 | 2 1 | 50 | | 0.668586 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.052532 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (+) 37990 | 0.037909 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.048881 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (+) 45222 | -0.037927 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.048903 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.052555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.197342 Printed all double excitations greater than 0.032497 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 : -113.1440883947016545 Iter. 1: Coupled cluster CCSD energy : -113.0894927588965544 Iter. 2: Coupled cluster CCSD energy : -113.1064305245181316 Iter. 3: Coupled cluster CCSD energy : -113.1118662333989278 Iter. 4: Coupled cluster CCSD energy : -113.1121079407087109 Iter. 5: Coupled cluster CCSD energy : -113.1120669995526384 Iter. 6: Coupled cluster CCSD energy : -113.1119382881684174 Iter. 7: Coupled cluster CCSD energy : -113.1118837405242914 Iter. 8: Coupled cluster CCSD energy : -113.1118804506134126 Iter. 9: Coupled cluster CCSD energy : -113.1118763234310336 Iter. 10: Coupled cluster CCSD energy : -113.1118771994378136 Iter. 11: Coupled cluster CCSD energy : -113.1118764755540269 Iter. 12: Coupled cluster CCSD energy : -113.1118764298739592 Iter. 13: Coupled cluster CCSD energy : -113.1118763998276364 Iter. 14: Coupled cluster CCSD energy : -113.1118764063512003 CCSD energy converged to within 0.10D-07 is -113.111876406351 Final 2-norm of the CC vector function: 1.67995725D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7069921778 Total RSTAR energy: -113.1440883947 Total CCSD energy: -113.1118764064 +--------------------------------------------+ ! 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 3 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 Vector nr. 3 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 0.2519776753 6.8566613362 2 0.3882949307 10.5660425453 3 0.4945450108 13.4572542970 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.859898731002573 @@ 1 2 -112.723581475677960 @@ 1 3 -112.617331395588096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8967 % Double Excitation Contribution : 7.1033 % ||T1||/||T2|| : 3.6164 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 | | -0.655686 | | 3 3 | 1 1 | 197 | | 0.655686 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.110109 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.062869 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.110109 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.062869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.192766 Printed all double excitations greater than 0.053304 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1900 % Double Excitation Contribution : 7.8100 % ||T1||/||T2|| : 3.4357 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 | | -0.224708 | | 1 1 | 4 3 | 114 | | 0.255783 | | 2 2 | 1 1 | 166 | | 0.597221 | | 3 3 | 1 1 | 197 | | 0.597221 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.100078 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.105194 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.100078 | | 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.059873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9295 Printed all single excitations greater than 0.192031 Printed all double excitations greater than 0.055893 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1862 % Double Excitation Contribution : 6.8138 % ||T1||/||T2|| : 3.6981 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 | | 0.852112 | | 1 1 | 2 3 | 112 | | 0.301744 | | 2 2 | 1 1 | 166 | | 0.208547 | | 3 3 | 1 1 | 197 | | 0.208547 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.056944 | | 2 1 2 1 | 1 1 1 2 | 166 56 | 13751 | 0.071877 | | 3 1 3 1 | 1 1 1 2 | 197 56 | 19362 | 0.071877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.193066 Printed all double excitations greater than 0.052206 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 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 0.1941373125 5.2827449987 2 0.2234378343 6.0800527564 3 0.4462810719 12.1439257134 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.917739093895563 @@ 1 2 -112.888438572044763 @@ 1 3 -112.665595334439161 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7079 % Double Excitation Contribution (+/-): 0.6218 % / 0.6704 % ||T1||/||T2|| : 8.7402 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 | | 0.669968 | | 3 3 | 1 1 | 197 | | 0.669968 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.053970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.198704 Printed all double excitations greater than 0.022735 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3877 % Double Excitation Contribution (+/-): 0.2083 % / 1.4040 % ||T1||/||T2|| : 7.8118 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 | | -0.672334 | | 3 3 | 1 1 | 197 | | 0.672334 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.074091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.198381 Printed all double excitations greater than 0.025395 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1789 % Double Excitation Contribution (+/-): 0.3361 % / 1.4850 % ||T1||/||T2|| : 7.3424 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 | | 0.837716 | | 1 1 | 2 3 | 112 | | 0.399987 | | 1 1 | 4 3 | 114 | | -0.312239 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.033239 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.033239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198171 Printed all double excitations greater than 0.026990 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 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 Vector nr. 9 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 0.2532784030 6.8920559358 2 0.4463213279 12.1450211336 3 0.4893217371 13.3151217911 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.858598003361919 @@ 2 2 -112.665555078488495 @@ 2 3 -112.622554669228535 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6377 % Double Excitation Contribution : 5.3623 % ||T1||/||T2|| : 4.2010 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 | | 0.928751 | | 2 1 | 2 3 | 64 | | 0.223890 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.070755 | | 1 1 2 1 | 6 44 1 1 | 99 44 | 7151 | -0.063897 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.104416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.194564 Printed all double excitations greater than 0.046313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.0227 % Double Excitation Contribution : 22.9773 % ||T1||/||T2|| : 1.8309 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 | | 0.819188 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.157013 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.325344 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.175597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9124 Printed all single excitations greater than 0.175525 Printed all double excitations greater than 0.095869 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9118 % Double Excitation Contribution : 7.0882 % ||T1||/||T2|| : 3.6205 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 | | 0.896155 | | 1 2 | 2 1 | 95 | | 0.288779 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.056868 | | 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.128691 | | 1 1 2 1 | 30 20 1 3 | 123 130 | 21279 | 0.070728 | | 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.078154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.192781 Printed all double excitations greater than 0.053247 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 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 0.1864511777 5.0735946339 2 0.3824210628 10.4062064693 3 0.4695152402 12.7761595947 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.925425228610720 @@ 2 2 -112.729455343571999 @@ 2 3 -112.642361166106937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8502 % Double Excitation Contribution (+/-): 0.2040 % / 0.9458 % ||T1||/||T2|| : 9.2720 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 | | 0.943107 | | 2 1 | 2 3 | 64 | | 0.271232 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.035106 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.025026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198847 Printed all double excitations greater than 0.021446 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1040 % Double Excitation Contribution (+/-): 0.3849 % / 2.5112 % ||T1||/||T2|| : 5.7905 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 | | 0.929318 | | 2 1 | 2 2 | 33 | | 0.261612 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 32 3 2 | 84 87 | (-) 14188 | 0.034950 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.036991 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.079778 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.039789 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.061136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.197083 Printed all double excitations greater than 0.034036 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1718 % Double Excitation Contribution (+/-): 0.2897 % / 1.5384 % ||T1||/||T2|| : 7.3280 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 | | 0.830325 | | 1 2 | 2 1 | 95 | | 0.453316 | | 1 2 | 4 1 | 97 | | -0.232844 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 22 1 3 | 20 132 | (-) 21504 | 0.027985 | | 1 1 2 1 | 28 20 1 3 | 121 130 | (-) 21277 | 0.053838 | | 4 1 3 1 | 4 20 1 3 | 152 130 | (-) 21308 | 0.036166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198163 Printed all double excitations greater than 0.027042 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 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 0.2532784030 6.8920559358 2 0.4463213279 12.1450211336 3 0.4893217371 13.3151217911 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.858598003361934 @@ 3 2 -112.665555078488509 @@ 3 3 -112.622554669228535 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6377 % Double Excitation Contribution : 5.3623 % ||T1||/||T2|| : 4.2010 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 | | 0.928751 | | 3 1 | 2 3 | 64 | | 0.223890 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.104416 | | 4 1 2 1 | 6 44 1 1 | 99 44 | 7151 | -0.063897 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.070755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.194564 Printed all double excitations greater than 0.046313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.0227 % Double Excitation Contribution : 22.9773 % ||T1||/||T2|| : 1.8309 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 | | 0.819188 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.325344 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.157013 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.175597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9124 Printed all single excitations greater than 0.175525 Printed all double excitations greater than 0.095869 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9118 % Double Excitation Contribution : 7.0882 % ||T1||/||T2|| : 3.6205 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 | | 0.896155 | | 1 3 | 2 1 | 111 | | 0.288779 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.056868 | | 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.128691 | | 3 1 1 1 | 14 43 1 3 | 14 153 | 24942 | 0.070728 | | 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.078154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.192781 Printed all double excitations greater than 0.053247 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 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 0.1864511777 5.0735946339 2 0.3824210628 10.4062064693 3 0.4695152402 12.7761595947 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.925425228610735 @@ 3 2 -112.729455343572013 @@ 3 3 -112.642361166106923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8502 % Double Excitation Contribution (+/-): 0.2040 % / 0.9458 % ||T1||/||T2|| : 9.2720 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 | | 0.943107 | | 3 1 | 2 3 | 64 | | 0.271232 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.035106 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.025026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198847 Printed all double excitations greater than 0.021446 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1040 % Double Excitation Contribution (+/-): 0.3849 % / 2.5112 % ||T1||/||T2|| : 5.7905 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 | | 0.929318 | | 3 1 | 2 2 | 33 | | 0.261612 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.039789 | | 3 1 1 1 | 22 32 3 2 | 84 87 | (-) 14188 | 0.034950 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.079778 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.036991 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.061136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.197083 Printed all double excitations greater than 0.034036 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1718 % Double Excitation Contribution (+/-): 0.2897 % / 1.5384 % ||T1||/||T2|| : 7.3280 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 | | 0.830325 | | 1 3 | 2 1 | 111 | | 0.453316 | | 1 3 | 4 1 | 113 | | -0.232844 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 43 1 3 | 12 153 | (-) 24940 | 0.053838 | | 3 1 1 1 | 13 44 3 3 | 75 154 | (-) 25167 | 0.027985 | | 1 1 3 1 | 36 42 1 3 | 145 152 | (-) 24909 | 0.036166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198163 Printed all double excitations greater than 0.027042 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 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 0.2478350041 6.7439335169 2 0.2519772499 6.8566497605 3 0.5714864470 15.5509372811 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.864041402264391 @@ 4 2 -112.859899156402335 @@ 4 3 -112.540389959316002 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1038 % Double Excitation Contribution : 6.8962 % ||T1||/||T2|| : 3.6743 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 | | -0.656026 | | 3 2 | 1 1 | 49 | | 0.656026 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.090923 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.090923 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.090923 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.090923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.192981 Printed all double excitations greater than 0.052521 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5003 % Double Excitation Contribution : 9.4997 % ||T1||/||T2|| : 3.0865 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 | | 0.647176 | | 3 2 | 1 1 | 49 | | 0.647176 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.114472 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.102892 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.102892 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.114472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.190263 Printed all double excitations greater than 0.061643 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2071 % Double Excitation Contribution : 7.7929 % ||T1||/||T2|| : 3.4398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 81 | | 0.648910 | | 3 2 | 2 1 | 50 | | 0.648884 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.096203 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.073167 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.073170 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.096207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9335 Printed all single excitations greater than 0.192049 Printed all double excitations greater than 0.055831 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 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 0.2234385272 6.0800716110 2 0.2415710027 6.5734813687 3 0.5699959731 15.5103794226 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.888437879150146 @@ 4 2 -112.870305403643840 @@ 4 3 -112.541880433235008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3877 % Double Excitation Contribution (+/-): 0.2083 % / 1.4040 % ||T1||/||T2|| : 7.8118 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 | | 0.672336 | | 3 2 | 1 1 | 49 | | 0.672336 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.041837 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.032255 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.032255 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.041837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.198381 Printed all double excitations greater than 0.025395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6849 % Double Excitation Contribution (+/-): 0.2152 % / 2.0999 % ||T1||/||T2|| : 6.4958 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 | | -0.672153 | | 3 2 | 1 1 | 49 | | 0.672153 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.053943 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.038063 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.038063 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.053943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.197671 Printed all double excitations greater than 0.030431 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6678 % Double Excitation Contribution (+/-): 0.3239 % / 2.0083 % ||T1||/||T2|| : 6.4713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 81 | | 0.669378 | | 3 2 | 2 1 | 50 | | 0.669138 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.048068 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.039269 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.039284 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.048085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.197654 Printed all double excitations greater than 0.030543 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 : -113.1118764063512003 Iter. 1: Coupled cluster CC3 energy : -113.1458690723789289 Iter. 2: Coupled cluster CC3 energy : -113.1419942817278610 Iter. 3: Coupled cluster CC3 energy : -113.1431331192533776 Iter. 4: Coupled cluster CC3 energy : -113.1437220483440740 Iter. 5: Coupled cluster CC3 energy : -113.1436884173031814 Iter. 6: Coupled cluster CC3 energy : -113.1437116942019543 Iter. 7: Coupled cluster CC3 energy : -113.1437176988776372 Iter. 8: Coupled cluster CC3 energy : -113.1437170947730380 Iter. 9: Coupled cluster CC3 energy : -113.1437171652011529 Iter. 10: Coupled cluster CC3 energy : -113.1437171239196999 Iter. 11: Coupled cluster CC3 energy : -113.1437171410987332 Iter. 12: Coupled cluster CC3 energy : -113.1437171618203053 Iter. 13: Coupled cluster CC3 energy : -113.1437171600559282 CC3 energy converged to within 0.10D-07 is -113.143717160056 Final 2-norm of the CC vector function: 4.52725222D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7069921778 Total RSTAR energy: -113.1118764064 Total CC3 energy: -113.1437171601 +--------------------------------------------+ ! 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 3 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 Vector nr. 3 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= 0.494545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2555291097 6.9533007813 2 0.3828755251 10.4185730193 3 0.4791548855 13.0384676854 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.888188050340162 @@ 1 2 -112.760841634911316 @@ 1 3 -112.664562274557142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3184 % Double Excitation Contribution : 9.6816 % ||T1||/||T2|| : 3.0543 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 | | -0.647047 | | 3 3 | 1 1 | 197 | | 0.647047 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.135928 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.082490 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.135928 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.082490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.190072 Printed all double excitations greater than 0.062231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.9808 % Double Excitation Contribution : 14.0192 % ||T1||/||T2|| : 2.4765 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 | | -0.265290 | | 1 1 | 4 3 | 114 | | 0.247096 | | 2 2 | 1 1 | 166 | | 0.564055 | | 3 3 | 1 1 | 197 | | 0.564055 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.140489 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.076562 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.165499 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.140489 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.076562 | | 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.089605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9243 Printed all single excitations greater than 0.185452 Printed all double excitations greater than 0.074885 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0420 % Double Excitation Contribution : 9.9580 % ||T1||/||T2|| : 3.0070 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 | | 0.723086 | | 1 1 | 2 3 | 112 | | 0.532831 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 166 56 | 13751 | 0.075732 | | 3 1 3 1 | 1 1 1 2 | 197 56 | 19362 | 0.075732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9046 Printed all single excitations greater than 0.189781 Printed all double excitations greater than 0.063112 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 Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.479155 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255596 6.955115 2 0.382816 10.416960 3 0.479289 13.042125 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 Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.479289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255596 6.955109 2 0.382817 10.416969 3 0.479288 13.042098 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.664428861727785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3510 % Double Excitation Contribution : 9.6490 % ||T1||/||T2|| : 3.0600 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 | | -0.647167 | | 3 3 | 1 1 | 197 | | 0.647167 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.135581 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.082246 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.135581 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.082246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.190106 Printed all double excitations greater than 0.062126 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0951 % Double Excitation Contribution : 13.9049 % ||T1||/||T2|| : 2.4883 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 | | -0.264360 | | 1 1 | 4 3 | 114 | | 0.247017 | | 2 2 | 1 1 | 166 | | 0.564858 | | 3 3 | 1 1 | 197 | | 0.564858 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.139858 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.076110 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.164207 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.139858 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.076110 | | 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.089480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9245 Printed all single excitations greater than 0.185575 Printed all double excitations greater than 0.074579 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0822 % Double Excitation Contribution : 9.9178 % ||T1||/||T2|| : 3.0138 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 | | 0.723567 | | 1 1 | 2 3 | 112 | | 0.532709 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 166 56 | 13751 | 0.075631 | | 3 1 3 1 | 1 1 1 2 | 197 56 | 19362 | 0.075631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9049 Printed all single excitations greater than 0.189823 Printed all double excitations greater than 0.062985 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= 0.382817 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256007 6.966315 2 0.382559 10.409956 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= 0.382559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256008 6.966326 2 0.382558 10.409942 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.761158834043556 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5428 % Double Excitation Contribution : 9.4572 % ||T1||/||T2|| : 3.0942 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 | | -0.647868 | | 3 3 | 1 1 | 197 | | 0.647868 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.133532 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.080868 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.133532 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.080868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.190308 Printed all double excitations greater than 0.061505 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7256 % Double Excitation Contribution : 13.2744 % ||T1||/||T2|| : 2.5560 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 | | -0.258979 | | 1 1 | 4 3 | 114 | | 0.246672 | | 2 2 | 1 1 | 166 | | 0.569246 | | 3 3 | 1 1 | 197 | | 0.569246 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.136320 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.073530 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.157127 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.136320 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.073530 | | 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.088656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9255 Printed all single excitations greater than 0.186253 Printed all double excitations greater than 0.072868 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.256008 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256511 6.980006 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.256511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256510 6.979986 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.887207379804877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7582 % Double Excitation Contribution : 9.2418 % ||T1||/||T2|| : 3.1338 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 | | -0.648653 | | 3 3 | 1 1 | 197 | | 0.648653 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.131229 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.079294 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.131229 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.079294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.190534 Printed all double excitations greater than 0.060801 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 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= 0.446281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2043560533 5.5608110811 2 0.2309585325 6.2847013635 3 0.4328636673 11.7788195601 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.939361106789576 @@ 1 2 -112.912758627589255 @@ 1 3 -112.710853492803210 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1159 % Double Excitation Contribution (+/-): 1.0878 % / 0.7963 % ||T1||/||T2|| : 7.2163 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 | | 0.668663 | | 3 3 | 1 1 | 197 | | 0.668663 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.077743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.198107 Printed all double excitations greater than 0.027453 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5980 % Double Excitation Contribution (+/-): 0.2425 % / 2.1595 % ||T1||/||T2|| : 6.3743 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 | | -0.670187 | | 3 3 | 1 1 | 197 | | 0.670187 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.101002 | | 3 2 3 2 | 2 1 1 1 | 198 166 | (-) 19669 | 0.031505 | | 3 2 3 2 | 1 2 1 1 | 197 167 | (-) 19473 | 0.031505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.197583 Printed all double excitations greater than 0.030997 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5231 % Double Excitation Contribution (+/-): 0.4309 % / 2.0460 % ||T1||/||T2|| : 6.2747 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 | | 0.842403 | | 1 1 | 2 3 | 112 | | 0.391862 | | 1 1 | 4 3 | 114 | | -0.295962 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.039538 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.039538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.197508 Printed all double excitations greater than 0.031477 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.432864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204334 5.560216 2 0.230967 6.284929 3 0.432993 11.782336 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.432993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204335 5.560236 2 0.230967 6.284945 3 0.432992 11.782314 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.710725088708045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1233 % Double Excitation Contribution (+/-): 1.0810 % / 0.7957 % ||T1||/||T2|| : 7.2309 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 | | 0.668686 | | 3 3 | 1 1 | 197 | | 0.668686 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.077421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.198114 Printed all double excitations greater than 0.027398 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6073 % Double Excitation Contribution (+/-): 0.2423 % / 2.1504 % ||T1||/||T2|| : 6.3870 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 | | -0.670215 | | 3 3 | 1 1 | 197 | | 0.670215 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.100681 | | 3 2 3 2 | 2 1 1 1 | 198 166 | (-) 19669 | 0.031399 | | 3 2 3 2 | 1 2 1 1 | 197 167 | (-) 19473 | 0.031399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.197593 Printed all double excitations greater than 0.030937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5261 % Double Excitation Contribution (+/-): 0.4302 % / 2.0438 % ||T1||/||T2|| : 6.2787 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 | | 0.842428 | | 1 1 | 2 3 | 112 | | 0.391855 | | 1 1 | 4 3 | 114 | | -0.295992 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.039491 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.039491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.197511 Printed all double excitations greater than 0.031457 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.230967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204102 5.553891 2 0.231152 6.289955 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.231152 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204103 5.553913 2 0.231152 6.289972 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.912564927016291 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2183 % Double Excitation Contribution (+/-): 0.9934 % / 0.7883 % ||T1||/||T2|| : 7.4247 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 | | 0.669006 | | 3 3 | 1 1 | 197 | | 0.669006 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.073066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.198210 Printed all double excitations greater than 0.026696 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7295 % Double Excitation Contribution (+/-): 0.2400 % / 2.0306 % ||T1||/||T2|| : 6.5607 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 | | -0.670648 | | 3 3 | 1 1 | 197 | | 0.670648 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.096304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.197716 Printed all double excitations greater than 0.030137 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.204103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204080 5.553306 Converged root to diff. 0.000022 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.939636926614256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2285 % Double Excitation Contribution (+/-): 0.9842 % / 0.7873 % ||T1||/||T2|| : 7.4465 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 | | 0.669039 | | 3 3 | 1 1 | 197 | | 0.669039 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.072609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.198221 Printed all double excitations greater than 0.026619 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 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 Vector nr. 9 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= 0.489322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2503995893 6.8137194314 2 0.4150025700 11.2927943791 3 0.4910178604 13.3612756543 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.893317570722417 @@ 2 2 -112.728714590103010 @@ 2 3 -112.652699299617524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5812 % Double Excitation Contribution : 7.4188 % ||T1||/||T2|| : 3.5326 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 | | 0.924143 | | 2 1 | 2 3 | 64 | | 0.206761 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.096277 | | 1 1 2 1 | 6 44 1 1 | 99 44 | 7151 | -0.070951 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.134222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.192438 Printed all double excitations greater than 0.054475 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.3978 % Double Excitation Contribution : 45.6022 % ||T1||/||T2|| : 1.0922 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 | | 0.694830 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.238361 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.470080 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.279310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9157 Printed all single excitations greater than 0.147510 Printed all double excitations greater than 0.135059 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8904 % Double Excitation Contribution : 10.1096 % ||T1||/||T2|| : 2.9819 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 | | 0.866593 | | 1 2 | 2 1 | 95 | | 0.332173 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.159071 | | 1 1 2 1 | 30 20 1 3 | 123 130 | 21279 | 0.076798 | | 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.099426 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.069480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.189621 Printed all double excitations greater than 0.063591 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 Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.491018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250389 6.813443 2 0.414961 11.291671 3 0.491016 13.361219 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.652701394249831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5798 % Double Excitation Contribution : 7.4202 % ||T1||/||T2|| : 3.5323 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 | | 0.924140 | | 2 1 | 2 3 | 64 | | 0.206756 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.096296 | | 1 1 2 1 | 6 44 1 1 | 99 44 | 7151 | -0.070955 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.134245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.192437 Printed all double excitations greater than 0.054480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.3865 % Double Excitation Contribution : 45.6135 % ||T1||/||T2|| : 1.0919 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 | | 0.694763 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.238409 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.470137 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.279329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9157 Printed all single excitations greater than 0.147494 Printed all double excitations greater than 0.135076 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8880 % Double Excitation Contribution : 10.1120 % ||T1||/||T2|| : 2.9815 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 | | 0.866578 | | 1 2 | 2 1 | 95 | | 0.332179 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.159108 | | 1 1 2 1 | 30 20 1 3 | 123 130 | 21279 | 0.076803 | | 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.099458 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.069469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.189619 Printed all double excitations greater than 0.063599 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= 0.414961 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250849 6.825960 2 0.416592 11.336032 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= 0.416592 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250838 6.825642 2 0.416555 11.335050 Converged root to diff. 0.000036 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.727161710467740 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6806 % Double Excitation Contribution : 7.3194 % ||T1||/||T2|| : 3.5584 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 | | 0.924410 | | 2 1 | 2 3 | 64 | | 0.207366 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.094877 | | 1 1 2 1 | 6 44 1 1 | 99 44 | 7151 | -0.070795 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.132797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.192542 Printed all double excitations greater than 0.054109 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.1507 % Double Excitation Contribution : 44.8493 % ||T1||/||T2|| : 1.1089 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 | | 0.699484 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.234550 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.466024 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.277671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9157 Printed all single excitations greater than 0.148527 Printed all double excitations greater than 0.133939 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.250838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251763 6.850825 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.251763 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251759 6.850709 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.891958243592498 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8728 % Double Excitation Contribution : 7.1272 % ||T1||/||T2|| : 3.6098 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 | | 0.924932 | | 2 1 | 2 3 | 64 | | 0.208524 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.092215 | | 1 1 2 1 | 6 44 1 1 | 99 44 | 7151 | -0.070449 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.130023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.192741 Printed all double excitations greater than 0.053394 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 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= 0.469515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1838280383 5.0022153782 2 0.3718932990 10.1197314438 3 0.4370557574 11.8928921362 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.959889121775603 @@ 2 2 -112.771823861070075 @@ 2 3 -112.706661402642155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3259 % Double Excitation Contribution (+/-): 0.2987 % / 1.3754 % ||T1||/||T2|| : 7.6639 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 | | 0.942911 | | 2 1 | 2 3 | 64 | | 0.257409 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.029780 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.046370 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.038327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198319 Printed all double excitations greater than 0.025877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6361 % Double Excitation Contribution (+/-): 1.2776 % / 7.0862 % ||T1||/||T2|| : 3.3100 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 | | 0.897692 | | 2 1 | 2 2 | 33 | | 0.249587 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.087612 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.148040 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.068087 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.139483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.191454 Printed all double excitations greater than 0.057841 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.4441 % Double Excitation Contribution (+/-): 11.7658 % / 61.7902 % ||T1||/||T2|| : 0.5996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 95 | | -0.147205 | | 1 2 | 4 1 | 97 | | 0.105058 | | 2 1 | 1 2 | 32 | | 0.411216 | | 2 1 | 2 2 | 33 | | 0.105213 | | 2 1 | 1 3 | 63 | | 0.120389 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.295971 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | -0.438878 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.533290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8899 Printed all single excitations greater than 0.102848 Printed all double excitations greater than 0.171530 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.437056 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184065 5.008660 2 0.372258 10.129659 3 0.438064 11.920325 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.438064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184060 5.008524 2 0.372262 10.129757 3 0.438036 11.919574 Converged root to diff. 0.000028 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.705680874201136 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3347 % Double Excitation Contribution (+/-): 0.2970 % / 1.3683 % ||T1||/||T2|| : 7.6843 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 | | 0.942953 | | 2 1 | 2 3 | 64 | | 0.257606 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.029605 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.046176 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.038143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198328 Printed all double excitations greater than 0.025809 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8025 % Double Excitation Contribution (+/-): 1.2405 % / 6.9570 % ||T1||/||T2|| : 3.3465 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 | | 0.898843 | | 2 1 | 2 2 | 33 | | 0.249850 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.086097 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.146435 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.067276 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.138014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.191627 Printed all double excitations greater than 0.057263 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.2557 % Double Excitation Contribution (+/-): 11.8053 % / 61.9390 % ||T1||/||T2|| : 0.5967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 95 | | -0.150432 | | 1 2 | 4 1 | 97 | | 0.106715 | | 2 1 | 1 2 | 32 | | 0.407099 | | 2 1 | 2 2 | 33 | | 0.104021 | | 2 1 | 1 3 | 63 | | 0.120846 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.296460 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | -0.438492 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.534302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8893 Printed all single excitations greater than 0.102481 Printed all double excitations greater than 0.171749 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.372262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184512 5.020821 2 0.372946 10.148384 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.372946 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184509 5.020737 2 0.372950 10.148480 Converged root to diff. -0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.770767379805292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3516 % Double Excitation Contribution (+/-): 0.2940 % / 1.3543 % ||T1||/||T2|| : 7.7243 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 | | 0.943024 | | 2 1 | 2 3 | 64 | | 0.258047 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.029266 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.045786 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.037770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198345 Printed all double excitations greater than 0.025678 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1126 % Double Excitation Contribution (+/-): 1.1736 % / 6.7138 % ||T1||/||T2|| : 3.4174 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 | | 0.900981 | | 2 1 | 2 2 | 33 | | 0.250366 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.083288 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.143431 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.065780 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.135104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.191951 Printed all double excitations greater than 0.056169 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.184509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185676 5.052500 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.185676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185672 5.052385 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.958045425710836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3949 % Double Excitation Contribution (+/-): 0.2867 % / 1.3184 % ||T1||/||T2|| : 7.8296 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 | | 0.943192 | | 2 1 | 2 3 | 64 | | 0.259116 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.028436 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.044820 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.036791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198388 Printed all double excitations greater than 0.025338 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 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= 0.489322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2503995893 6.8137194314 2 0.4150025700 11.2927943791 3 0.4910178604 13.3612756543 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.893317570722388 @@ 3 2 -112.728714590102982 @@ 3 3 -112.652699299617538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5812 % Double Excitation Contribution : 7.4188 % ||T1||/||T2|| : 3.5326 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 | | 0.924143 | | 3 1 | 2 3 | 64 | | 0.206761 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.134222 | | 4 1 2 1 | 6 44 1 1 | 99 44 | 7151 | -0.070951 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.096277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.192438 Printed all double excitations greater than 0.054475 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.3978 % Double Excitation Contribution : 45.6022 % ||T1||/||T2|| : 1.0922 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 | | 0.694830 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.470080 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.238361 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.279310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9157 Printed all single excitations greater than 0.147510 Printed all double excitations greater than 0.135059 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8904 % Double Excitation Contribution : 10.1096 % ||T1||/||T2|| : 2.9819 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 | | 0.866593 | | 1 3 | 2 1 | 111 | | 0.332173 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.159071 | | 3 1 1 1 | 14 43 1 3 | 14 153 | 24942 | 0.076798 | | 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.099426 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.069480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.189621 Printed all double excitations greater than 0.063591 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.491018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250389 6.813443 2 0.414961 11.291671 3 0.491016 13.361219 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.652701394249846 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5798 % Double Excitation Contribution : 7.4202 % ||T1||/||T2|| : 3.5323 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 | | 0.924140 | | 3 1 | 2 3 | 64 | | 0.206756 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.134245 | | 4 1 2 1 | 6 44 1 1 | 99 44 | 7151 | -0.070955 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.096296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.192437 Printed all double excitations greater than 0.054480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.3865 % Double Excitation Contribution : 45.6135 % ||T1||/||T2|| : 1.0919 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 | | 0.694763 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.470137 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.238409 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.279329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9157 Printed all single excitations greater than 0.147494 Printed all double excitations greater than 0.135076 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8880 % Double Excitation Contribution : 10.1120 % ||T1||/||T2|| : 2.9815 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 | | 0.866578 | | 1 3 | 2 1 | 111 | | 0.332179 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.159108 | | 3 1 1 1 | 14 43 1 3 | 14 153 | 24942 | 0.076803 | | 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.099458 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.069469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.189619 Printed all double excitations greater than 0.063599 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.414961 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250849 6.825960 2 0.416592 11.336032 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.416592 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250838 6.825642 2 0.416555 11.335050 Converged root to diff. 0.000036 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.727161710467726 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6806 % Double Excitation Contribution : 7.3194 % ||T1||/||T2|| : 3.5584 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 | | 0.924410 | | 3 1 | 2 3 | 64 | | 0.207366 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.132797 | | 4 1 2 1 | 6 44 1 1 | 99 44 | 7151 | -0.070795 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.094877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.192542 Printed all double excitations greater than 0.054109 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.1507 % Double Excitation Contribution : 44.8493 % ||T1||/||T2|| : 1.1089 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 | | 0.699484 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.466024 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.234550 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.277671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9157 Printed all single excitations greater than 0.148527 Printed all double excitations greater than 0.133939 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.250838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251763 6.850825 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.251763 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251759 6.850709 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.891958243592470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8728 % Double Excitation Contribution : 7.1272 % ||T1||/||T2|| : 3.6098 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 | | 0.924932 | | 3 1 | 2 3 | 64 | | 0.208524 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.130023 | | 4 1 2 1 | 6 44 1 1 | 99 44 | 7151 | -0.070449 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.092215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.192741 Printed all double excitations greater than 0.053394 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 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= 0.469515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1838280383 5.0022153782 2 0.3718932990 10.1197314438 3 0.4370557574 11.8928921362 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.959889121775589 @@ 3 2 -112.771823861070047 @@ 3 3 -112.706661402642141 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3259 % Double Excitation Contribution (+/-): 0.2987 % / 1.3754 % ||T1||/||T2|| : 7.6639 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 | | 0.942911 | | 3 1 | 2 3 | 64 | | 0.257409 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.046370 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.038327 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.029780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198319 Printed all double excitations greater than 0.025877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6361 % Double Excitation Contribution (+/-): 1.2776 % / 7.0862 % ||T1||/||T2|| : 3.3100 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 | | 0.897692 | | 3 1 | 2 2 | 33 | | 0.249587 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.068087 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.148040 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.087612 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.139483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.191454 Printed all double excitations greater than 0.057841 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.4441 % Double Excitation Contribution (+/-): 11.7658 % / 61.7902 % ||T1||/||T2|| : 0.5996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 111 | | -0.147205 | | 1 3 | 4 1 | 113 | | 0.105058 | | 3 1 | 1 2 | 32 | | 0.411216 | | 3 1 | 2 2 | 33 | | 0.105213 | | 3 1 | 1 3 | 63 | | 0.120389 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.438878 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.295971 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.533290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8899 Printed all single excitations greater than 0.102848 Printed all double excitations greater than 0.171530 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.437056 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184065 5.008660 2 0.372258 10.129659 3 0.438064 11.920325 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.438064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184060 5.008524 2 0.372262 10.129757 3 0.438036 11.919574 Converged root to diff. 0.000028 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.705680874201107 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3347 % Double Excitation Contribution (+/-): 0.2970 % / 1.3683 % ||T1||/||T2|| : 7.6843 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 | | 0.942953 | | 3 1 | 2 3 | 64 | | 0.257606 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.046176 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.038143 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.029605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198328 Printed all double excitations greater than 0.025809 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8025 % Double Excitation Contribution (+/-): 1.2405 % / 6.9570 % ||T1||/||T2|| : 3.3465 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 | | 0.898843 | | 3 1 | 2 2 | 33 | | 0.249850 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.067276 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.146435 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.086097 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.138014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.191627 Printed all double excitations greater than 0.057263 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.2557 % Double Excitation Contribution (+/-): 11.8053 % / 61.9390 % ||T1||/||T2|| : 0.5967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 111 | | -0.150432 | | 1 3 | 4 1 | 113 | | 0.106715 | | 3 1 | 1 2 | 32 | | 0.407099 | | 3 1 | 2 2 | 33 | | 0.104021 | | 3 1 | 1 3 | 63 | | 0.120846 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.438492 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.296460 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.534302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8893 Printed all single excitations greater than 0.102481 Printed all double excitations greater than 0.171749 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.372262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184512 5.020821 2 0.372946 10.148384 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.372946 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184509 5.020737 2 0.372950 10.148480 Converged root to diff. -0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.770767379805264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3516 % Double Excitation Contribution (+/-): 0.2940 % / 1.3543 % ||T1||/||T2|| : 7.7243 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 | | 0.943024 | | 3 1 | 2 3 | 64 | | 0.258047 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.045786 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.037770 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.029266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198345 Printed all double excitations greater than 0.025678 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1126 % Double Excitation Contribution (+/-): 1.1736 % / 6.7138 % ||T1||/||T2|| : 3.4174 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 | | 0.900981 | | 3 1 | 2 2 | 33 | | 0.250366 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.065780 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.143431 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.083288 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.135104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.191951 Printed all double excitations greater than 0.056169 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.184509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185676 5.052500 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.185676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185672 5.052385 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.958045425710807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3949 % Double Excitation Contribution (+/-): 0.2867 % / 1.3184 % ||T1||/||T2|| : 7.8296 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 | | 0.943192 | | 3 1 | 2 3 | 64 | | 0.259116 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.044820 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.036791 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.028436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198388 Printed all double excitations greater than 0.025338 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 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= 0.571486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2513547054 6.8397094616 2 0.2551754107 6.9436761422 3 0.5176732302 14.0866051635 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.892362454656663 @@ 4 2 -112.888541749330329 @@ 4 3 -112.626043929806869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3698 % Double Excitation Contribution : 10.6302 % ||T1||/||T2|| : 2.8995 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 | | -0.643051 | | 3 2 | 1 1 | 49 | | 0.643051 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.121602 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.121602 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.121602 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.121602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9414 Printed all single excitations greater than 0.189071 Printed all double excitations greater than 0.065208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5524 % Double Excitation Contribution : 13.4476 % ||T1||/||T2|| : 2.5370 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 | | 0.633405 | | 3 2 | 1 1 | 49 | | 0.633405 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.141643 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.128465 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.128465 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.141643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9357 Printed all single excitations greater than 0.186067 Printed all double excitations greater than 0.073342 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2177 % Double Excitation Contribution : 97.7823 % ||T1||/||T2|| : 0.1506 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 | | 0.045591 | | 3 2 | 1 1 | 49 | | 0.045591 | | 4 1 | 1 3 | 33 | | -0.122768 | | 4 1 | 3 3 | 35 | | 0.039514 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.886061 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.222914 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.222914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.029784 Printed all double excitations greater than 0.197770 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.517673 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251529 6.844459 2 0.255426 6.950490 3 0.519830 14.145294 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.519830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251519 6.844194 2 0.255412 6.950124 3 0.519746 14.142999 Converged root to diff. 0.000084 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.623971477266522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5502 % Double Excitation Contribution : 10.4498 % ||T1||/||T2|| : 2.9274 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 | | -0.643709 | | 3 2 | 1 1 | 49 | | 0.643709 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.120164 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.120164 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.120164 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.120164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.189262 Printed all double excitations greater than 0.064652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7345 % Double Excitation Contribution : 13.2655 % ||T1||/||T2|| : 2.5570 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 | | 0.634078 | | 3 2 | 1 1 | 49 | | 0.634078 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.140376 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.127261 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.127261 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.140376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.186263 Printed all double excitations greater than 0.072844 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2514 % Double Excitation Contribution : 97.7486 % ||T1||/||T2|| : 0.1518 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 | | 0.045306 | | 3 2 | 1 1 | 49 | | 0.045306 | | 4 1 | 1 3 | 33 | | -0.124256 | | 4 1 | 3 3 | 35 | | 0.039751 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.885941 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.223163 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.223163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.030009 Printed all double excitations greater than 0.197736 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.255412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252333 6.866327 2 0.256512 6.980040 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.256512 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252329 6.866224 2 0.256507 6.979916 Converged root to diff. 0.000005 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.887209951681342 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2362 % Double Excitation Contribution : 9.7638 % ||T1||/||T2|| : 3.0400 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 | | -0.646217 | | 3 2 | 1 1 | 49 | | 0.646217 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.114602 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.114602 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.114602 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.114602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.189985 Printed all double excitations greater than 0.062494 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4664 % Double Excitation Contribution : 12.5336 % ||T1||/||T2|| : 2.6417 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 | | 0.636783 | | 3 2 | 1 1 | 49 | | 0.636783 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.135242 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.122391 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.122391 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.135242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.187047 Printed all double excitations greater than 0.070806 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.252329 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252345 6.866656 Converged root to diff. -0.000016 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.891372204175880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2414 % Double Excitation Contribution : 9.7586 % ||T1||/||T2|| : 3.0410 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 | | -0.646239 | | 3 2 | 1 1 | 49 | | 0.646239 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.114563 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.114563 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.114563 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.114563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.189991 Printed all double excitations greater than 0.062477 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 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= 0.569996 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2308934188 6.2829295303 2 0.2457094516 6.6860942903 3 0.4722345458 12.8501556641 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.912823741262571 @@ 4 2 -112.898007708499307 @@ 4 3 -112.671482614216302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4975 % Double Excitation Contribution (+/-): 0.2440 % / 2.2585 % ||T1||/||T2|| : 6.2417 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 | | 0.669821 | | 3 2 | 1 1 | 49 | | 0.669821 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.058778 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.045743 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.045743 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.058778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.197482 Printed all double excitations greater than 0.031639 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5674 % Double Excitation Contribution (+/-): 0.2658 % / 3.1668 % ||T1||/||T2|| : 5.3040 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 | | -0.668814 | | 3 2 | 1 1 | 49 | | 0.668814 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.070321 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.050268 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.050268 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.070321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.196537 Printed all double excitations greater than 0.037054 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7316 % Double Excitation Contribution (+/-): 7.8979 % / 90.3705 % ||T1||/||T2|| : 0.1327 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 | | -0.088767 | | 3 2 | 1 1 | 49 | | 0.088767 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | 0.245087 | | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.833657 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.234881 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.234881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9387 Printed all single excitations greater than 0.026318 Printed all double excitations greater than 0.198261 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.472235 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230943 6.284279 2 0.246029 6.694800 3 0.476394 12.963333 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.476394 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230935 6.284054 2 0.246013 6.694356 3 0.476224 12.958721 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.476224 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230934 6.284032 2 0.246012 6.694338 3 0.476231 12.958909 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.667485990102236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5763 % Double Excitation Contribution (+/-): 0.2430 % / 2.1807 % ||T1||/||T2|| : 6.3450 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 | | 0.670105 | | 3 2 | 1 1 | 49 | | 0.670105 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.057343 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.044411 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.044411 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.057343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.197561 Printed all double excitations greater than 0.031136 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6638 % Double Excitation Contribution (+/-): 0.2638 % / 3.0724 % ||T1||/||T2|| : 5.3828 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 | | -0.669161 | | 3 2 | 1 1 | 49 | | 0.669161 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.068922 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.049005 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.049005 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.068922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.196636 Printed all double excitations greater than 0.036530 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6896 % Double Excitation Contribution (+/-): 7.8836 % / 90.4268 % ||T1||/||T2|| : 0.1311 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 | | -0.087777 | | 3 2 | 1 1 | 49 | | 0.087777 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | 0.244846 | | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.834163 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.235254 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.235254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9391 Printed all single excitations greater than 0.025997 Printed all double excitations greater than 0.198303 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.246012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231137 6.289548 2 0.246724 6.713700 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.246724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231139 6.289615 2 0.246726 6.713757 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 -112.896991130783817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7216 % Double Excitation Contribution (+/-): 0.2401 % / 2.0382 % ||T1||/||T2|| : 6.5491 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 | | 0.670619 | | 3 2 | 1 1 | 49 | | 0.670619 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.054645 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.041944 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.041944 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.054645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.197709 Printed all double excitations greater than 0.030188 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8446 % Double Excitation Contribution (+/-): 0.2593 % / 2.8961 % ||T1||/||T2|| : 5.5400 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 | | -0.669810 | | 3 2 | 1 1 | 49 | | 0.669810 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.066239 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.046646 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.046646 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.066239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.196819 Printed all double excitations greater than 0.035527 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.231139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231148 6.289866 Converged root to diff. -0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.912568822798008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7291 % Double Excitation Contribution (+/-): 0.2399 % / 2.0310 % ||T1||/||T2|| : 6.5601 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 | | 0.670647 | | 3 2 | 1 1 | 49 | | 0.670647 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.054511 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.041813 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.041813 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.054511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.197716 Printed all double excitations greater than 0.030139 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.7069921778 Total MP2 energy: -113.1235610660 Total CC2 energy: -113.1440883947 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2795012 | 7.60561 | 61343.424 | 94.72 | | ^1A1 | 2 | 0.3640319 | 9.90581 | 79895.772 | 91.22 | | ^1A1 | 3 | 0.4834939 | 13.15654 | 106114.643 | 94.38 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2173530 | 5.91448 | 47703.479 | 98.63 | | ^3A1 | 2 | 0.2448648 | 6.66311 | 53741.604 | 98.40 | | ^3A1 | 3 | 0.4409857 | 11.99983 | 96785.163 | 98.32 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2576367 | 7.01065 | 56544.725 | 94.86 | | ^1B1 | 2 | 0.4600084 | 12.51747 | 100960.183 | 90.10 | | ^1B1 | 3 | 0.4945631 | 13.45775 | 108544.044 | 93.43 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1945875 | 5.29500 | 42707.026 | 98.97 | | ^3B1 | 2 | 0.3853826 | 10.48679 | 84581.708 | 97.49 | | ^3B1 | 3 | 0.4796746 | 13.05261 | 105276.412 | 98.08 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2576367 | 7.01065 | 56544.725 | 94.86 | | ^1B2 | 2 | 0.4600084 | 12.51747 | 100960.183 | 90.10 | | ^1B2 | 3 | 0.4945631 | 13.45775 | 108544.044 | 93.43 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1945875 | 5.29500 | 42707.026 | 98.97 | | ^3B2 | 2 | 0.3853826 | 10.48679 | 84581.708 | 97.49 | | ^3B2 | 3 | 0.4796746 | 13.05261 | 105276.412 | 98.08 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2684387 | 7.30459 | 58915.495 | 94.04 | | ^1A2 | 2 | 0.2795013 | 7.60562 | 61343.452 | 93.02 | | ^1A2 | 3 | 0.5711160 | 15.54086 | 125345.469 | 92.01 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2448632 | 6.66307 | 53741.268 | 98.40 | | ^3A2 | 2 | 0.2671734 | 7.27016 | 58637.789 | 98.04 | | ^3A2 | 3 | 0.5710752 | 15.53975 | 125336.509 | 97.36 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8645871852 2 ^1A1 -112.7800564695 3 ^1A1 -112.6605945016 1 ^3A1 -112.9267353495 2 ^3A1 -112.8992236264 3 ^3A1 -112.7031027403 1 ^1B1 -112.8864516677 2 ^1B1 -112.6840799487 3 ^1B1 -112.6495253349 1 ^3B1 -112.9495008653 2 ^3B1 -112.7587057741 3 ^3B1 -112.6644137646 1 ^1B2 -112.8864516677 2 ^1B2 -112.6840799487 3 ^1B2 -112.6495253349 1 ^3B2 -112.9495008653 2 ^3B2 -112.7587057741 3 ^3B2 -112.6644137646 1 ^1A2 -112.8756496450 2 ^1A2 -112.8645870613 3 ^1A2 -112.5729724087 1 ^3A2 -112.8992251605 2 ^3A2 -112.8769149682 3 ^3A2 -112.5730132336 Total SCF energy: -112.7069921778 Total RSTAR energy: -113.1440883947 Total CCSD energy: -113.1118764064 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2519777 | 6.85666 | 55302.707 | 92.90 | | ^1A1 | 2 | 0.3882949 | 10.56604 | 85220.886 | 92.19 | | ^1A1 | 3 | 0.4945450 | 13.45725 | 108540.083 | 93.19 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1941373 | 5.28274 | 42608.215 | 98.71 | | ^3A1 | 2 | 0.2234378 | 6.08005 | 49038.936 | 98.39 | | ^3A1 | 3 | 0.4462811 | 12.14393 | 97947.373 | 98.18 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2532784 | 6.89206 | 55588.184 | 94.64 | | ^1B1 | 2 | 0.4463213 | 12.14502 | 97956.208 | 77.02 | | ^1B1 | 3 | 0.4893217 | 13.31512 | 107393.707 | 92.91 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1864512 | 5.07359 | 40921.303 | 98.85 | | ^3B1 | 2 | 0.3824211 | 10.40621 | 83931.721 | 97.10 | | ^3B1 | 3 | 0.4695152 | 12.77616 | 103046.683 | 98.17 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2532784 | 6.89206 | 55588.184 | 94.64 | | ^1B2 | 2 | 0.4463213 | 12.14502 | 97956.208 | 77.02 | | ^1B2 | 3 | 0.4893217 | 13.31512 | 107393.707 | 92.91 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1864512 | 5.07359 | 40921.303 | 98.85 | | ^3B2 | 2 | 0.3824211 | 10.40621 | 83931.721 | 97.10 | | ^3B2 | 3 | 0.4695152 | 12.77616 | 103046.683 | 98.17 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2478350 | 6.74393 | 54393.496 | 93.10 | | ^1A2 | 2 | 0.2519772 | 6.85665 | 55302.614 | 90.50 | | ^1A2 | 3 | 0.5714864 | 15.55094 | 125426.776 | 92.21 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2234385 | 6.08007 | 49039.088 | 98.39 | | ^3A2 | 2 | 0.2415710 | 6.57348 | 53018.706 | 97.68 | | ^3A2 | 3 | 0.5699960 | 15.51038 | 125099.655 | 97.67 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8598987310 2 ^1A1 -112.7235814757 3 ^1A1 -112.6173313956 1 ^3A1 -112.9177390939 2 ^3A1 -112.8884385720 3 ^3A1 -112.6655953344 1 ^1B1 -112.8585980034 2 ^1B1 -112.6655550785 3 ^1B1 -112.6225546692 1 ^3B1 -112.9254252286 2 ^3B1 -112.7294553436 3 ^3B1 -112.6423611661 1 ^1B2 -112.8585980034 2 ^1B2 -112.6655550785 3 ^1B2 -112.6225546692 1 ^3B2 -112.9254252286 2 ^3B2 -112.7294553436 3 ^3B2 -112.6423611661 1 ^1A2 -112.8640414023 2 ^1A2 -112.8598991564 3 ^1A2 -112.5403899593 1 ^3A2 -112.8884378792 2 ^3A2 -112.8703054036 3 ^3A2 -112.5418804332 Total SCF energy: -112.7069921778 Total RSTAR energy: -113.1118764064 Total CC3 energy: -113.1437171601 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2565098 | 6.97999 | 56297.389 | 90.76 | | ^1A1 | 2 | 0.3825583 | 10.40994 | 83961.847 | 86.73 | | ^1A1 | 3 | 0.4792883 | 13.04210 | 105191.622 | 90.08 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2040802 | 5.55331 | 44790.434 | 98.23 | | ^3A1 | 2 | 0.2311522 | 6.28997 | 50732.051 | 97.73 | | ^3A1 | 3 | 0.4329921 | 11.78231 | 95030.774 | 97.53 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2517589 | 6.85071 | 55254.695 | 92.87 | | ^1B1 | 2 | 0.4165554 | 11.33505 | 91423.353 | 55.15 | | ^1B1 | 3 | 0.4910158 | 13.36122 | 107765.503 | 89.89 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1856717 | 5.05238 | 40750.235 | 98.39 | | ^3B1 | 2 | 0.3729498 | 10.14848 | 81853.015 | 92.11 | | ^3B1 | 3 | 0.4380363 | 11.91957 | 96137.851 | 26.26 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2517589 | 6.85071 | 55254.695 | 92.87 | | ^1B2 | 2 | 0.4165554 | 11.33505 | 91423.353 | 55.15 | | ^1B2 | 3 | 0.4910158 | 13.36122 | 107765.503 | 89.89 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1856717 | 5.05238 | 40750.235 | 98.39 | | ^3B2 | 2 | 0.3729498 | 10.14848 | 81853.015 | 92.11 | | ^3B2 | 3 | 0.4380363 | 11.91957 | 96137.851 | 26.26 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2523450 | 6.86666 | 55383.316 | 90.24 | | ^1A2 | 2 | 0.2565072 | 6.97992 | 56296.824 | 87.47 | | ^1A2 | 3 | 0.5197457 | 14.14300 | 114070.991 | 2.25 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2311483 | 6.28987 | 50731.196 | 97.73 | | ^3A2 | 2 | 0.2467260 | 6.71376 | 54150.104 | 96.84 | | ^3A2 | 3 | 0.4762312 | 12.95891 | 104520.660 | 1.69 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8872073798 2 ^1A1 -112.7611588340 3 ^1A1 -112.6644288617 1 ^3A1 -112.9396369266 2 ^3A1 -112.9125649270 3 ^3A1 -112.7107250887 1 ^1B1 -112.8919582436 2 ^1B1 -112.7271617105 3 ^1B1 -112.6527013942 1 ^3B1 -112.9580454257 2 ^3B1 -112.7707673798 3 ^3B1 -112.7056808742 1 ^1B2 -112.8919582436 2 ^1B2 -112.7271617105 3 ^1B2 -112.6527013942 1 ^3B2 -112.9580454257 2 ^3B2 -112.7707673798 3 ^3B2 -112.7056808742 1 ^1A2 -112.8913722042 2 ^1A2 -112.8872099517 3 ^1A2 -112.6239714773 1 ^3A2 -112.9125688228 2 ^3A2 -112.8969911308 3 ^3A2 -112.6674859901 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 55511.148 13960.271 Date and time (Linux) : Wed Jan 22 19:43:31 2020 Host name : nazare066.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 15 hours 25 minutes 18 seconds Total wall time used in DALTON: 3 hours 52 minutes 42 seconds Date and time (Linux) : Wed Jan 22 19:43:31 2020 Host name : nazare066.cluster