************************************************************************ *************** 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 15:17:11 2020 Host name : nazare053.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 1.900 ******************************************************************* *********** 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 0.81443362 Isotope 1 6 : 0.00000000 0.00000000 -1.08556638 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 -1.0855663788 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8144336212 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 : 1.005437 0.000000 Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.005437 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 6.930962 0.000000 1.000000 0.000000 IC 6.930962 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 72916.15 MHz ( 2.432221 cm-1) @ Nuclear repulsion energy : 25.263157894737 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 0.00207070 0.00526319 0.01755610 Time used in DERHAM is 0.13 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.32 seconds Total CPU time used in HERMIT: 4.64 seconds Total wall time used in HERMIT: 1.17 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 -20.688874 -11.358512 -1.630637 -0.790807 -0.431393 -0.104678 Huckel EWMO eigenvalues for symmetry : 2 -0.743665 -0.279435 Huckel EWMO eigenvalues for symmetry : 3 -0.743665 -0.279435 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 15:17:13 2020 Host name : nazare053.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 0.59 seconds @ 1 -112.365327569 3.22D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 2.003289 @ MULPOP C 0.12; O -0.12; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.737431071 7.50D-01 -3.72D-01 5 1 1 0 Virial theorem: -V/T = 1.986241 @ MULPOP C 0.12; O -0.12; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -112.756931596 1.62D-01 -1.95D-02 5 1 1 0 Virial theorem: -V/T = 1.994326 @ MULPOP C 0.03; O -0.03; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -112.758599304 8.37D-02 -1.67D-03 5 1 1 0 Virial theorem: -V/T = 1.992793 @ MULPOP C 0.03; O -0.03; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -112.758904400 1.71D-02 -3.05D-04 5 1 1 0 Virial theorem: -V/T = 1.993576 @ MULPOP C 0.00; O -0.00; ----------------------------------------------------------------------------- @ 6 -112.758924798 2.18D-03 -2.04D-05 5 1 1 0 Virial theorem: -V/T = 1.993497 @ MULPOP C 0.00; O -0.00; ----------------------------------------------------------------------------- @ 7 -112.758925243 1.82D-04 -4.45D-07 5 1 1 0 Virial theorem: -V/T = 1.993506 @ MULPOP C 0.00; O -0.00; ----------------------------------------------------------------------------- @ 8 -112.758925246 3.44D-05 -3.51D-09 5 1 1 0 Virial theorem: -V/T = 1.993507 @ MULPOP C 0.00; O -0.00; ----------------------------------------------------------------------------- @ 9 -112.758925246 4.32D-06 -1.08D-10 5 1 1 0 Virial theorem: -V/T = 1.993507 @ MULPOP C 0.00; O -0.00; ----------------------------------------------------------------------------- @ 10 -112.758925246 6.48D-07 -2.47D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -112.758925246473 6.48D-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 -20.65675048 -11.30350135 -1.60887109 -0.81524765 -0.53749703 0.19673172 0.23088851 0.40346114 0.56591236 0.69806660 0.74437944 0.84562493 1.15987416 1.32106964 1.32271573 1.74220921 1.74397656 1.90469443 2.11441668 2.18485645 2.23685862 2.54160511 3.44413020 3.69023573 3.80218024 2 B1 -0.69952477 0.16046909 0.31056028 0.57107747 0.79511314 0.98385200 1.60012639 1.87731582 1.94373530 2.16703301 2.31261836 2.96117146 3.46510262 3.97950641 4.13708227 4.82015605 5.14450446 5.37238381 6.20753310 6.31408270 6.50024091 3 B2 -0.69952477 0.16046909 0.31056028 0.57107747 0.79511314 0.98385200 1.60012639 1.87731582 1.94373530 2.16703301 2.31261836 2.96117146 3.46510262 3.97950641 4.13708227 4.82015605 5.14450446 5.37238381 6.20753310 6.31408270 6.50024091 4 A2 0.56591236 1.32106964 1.74220921 2.18485645 3.80218024 3.98630696 4.21983848 5.07037079 6.05840901 6.64530313 7.45935453 9.27066168 10.93427578 11.84590047 12.30734849 21.85742891 E(LUMO) : 0.16046909 au (symmetry 3) - E(HOMO) : -0.53749703 au (symmetry 1) ------------------------------------------ gap : 0.69796612 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.392 0.896 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.758925246473 @ Nuclear repulsion: 25.263157894737 @ Electronic energy: -138.022083141210 @ Final gradient norm: 0.000000648410 Date and time (Linux) : Wed Jan 22 15:17:14 2020 Host name : nazare053.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 0.0001 1.0027 -0.0180 0.0061 -0.0013 0.0063 0.0061 2 C :s 0.0004 0.0164 0.5068 -0.4746 0.6142 -0.1396 -0.2773 3 C :s -0.0006 0.0010 -0.0009 -0.0070 -0.0309 -0.8764 -1.3589 4 C :s -0.0022 -0.0112 -0.1505 0.0412 0.1257 2.0859 -2.8843 5 C :s -0.0001 -0.0063 -0.1240 0.1439 0.2472 5.7678 3.2028 6 C :pz 0.0005 0.0158 0.4412 -0.2870 -0.7213 0.1144 0.2025 7 C :pz -0.0010 -0.0082 -0.0226 0.0039 0.0000 -0.1480 0.0247 8 C :pz 0.0009 -0.0067 -0.1580 0.0800 0.1789 2.3404 -2.2783 9 C :pz -0.0001 -0.0039 -0.1046 0.0889 0.1080 1.7982 -2.0896 10 C :dxx -0.0000 -0.0012 -0.0049 0.0025 0.0051 0.0125 0.0315 11 C :dyy -0.0000 -0.0012 -0.0049 0.0025 0.0051 0.0125 0.0315 12 C :dzz 0.0002 -0.0004 0.0155 -0.0103 -0.0058 0.0259 0.0128 13 C :dxx 0.0003 0.0007 -0.0033 0.0027 -0.0024 -0.1807 -0.3104 14 C :dyy 0.0003 0.0007 -0.0033 0.0027 -0.0024 -0.1807 -0.3104 15 C :dzz -0.0010 -0.0004 -0.0073 0.0005 -0.0070 -0.1505 -0.4354 16 C :dxx 0.0001 0.0003 -0.0043 -0.0014 -0.0010 -0.5630 -0.9287 17 C :dyy 0.0001 0.0003 -0.0043 -0.0014 -0.0010 -0.5630 -0.9287 18 C :dzz 0.0002 0.0004 0.0052 -0.0080 -0.0026 -0.0701 -1.6149 21 C :fzzz 0.0000 0.0002 0.0031 -0.0018 -0.0012 -0.0022 -0.0189 22 C :fxxz -0.0003 -0.0003 0.0001 0.0003 -0.0073 -0.1388 0.0888 23 C :fyyz -0.0003 -0.0003 0.0001 0.0003 -0.0073 -0.1388 0.0888 24 C :fzzz -0.0003 -0.0003 0.0031 -0.0023 -0.0066 -0.0751 -0.0003 25 C :g500 -0.0000 -0.0002 -0.0004 0.0001 0.0006 0.0014 0.0103 26 C :g500 -0.0000 -0.0003 -0.0008 0.0002 0.0012 0.0028 0.0207 27 C :g500 0.0001 -0.0003 0.0014 -0.0008 0.0006 0.0099 0.0222 28 C :g500 -0.0000 -0.0002 -0.0004 0.0001 0.0006 0.0014 0.0103 29 C :g500 0.0001 -0.0003 0.0014 -0.0008 0.0006 0.0099 0.0222 30 C :g500 0.0001 -0.0001 0.0027 -0.0016 -0.0006 0.0117 0.0011 31 O :s 1.0020 -0.0005 -0.0110 -0.0016 -0.0009 -0.0370 0.0179 32 O :s 0.0096 0.0036 0.8156 0.4437 -0.1220 -0.3460 0.1685 33 O :s 0.0003 -0.0005 0.0075 0.0009 0.0020 0.4730 -0.2389 34 O :s -0.0017 0.0021 -0.0740 0.0836 0.0203 -0.1294 0.4839 35 O :s -0.0045 -0.0011 -0.1303 0.1179 -0.0921 -7.1113 6.6821 36 O :pz -0.0087 -0.0029 -0.3088 0.8175 0.2870 -0.0957 -0.0109 37 O :pz 0.0055 0.0014 0.0060 0.0034 0.0031 -0.1012 0.2139 38 O :pz -0.0009 -0.0060 0.0739 -0.1351 -0.0500 0.8594 -1.6808 39 O :pz 0.0022 0.0005 0.0649 -0.0731 0.0081 1.1660 -1.5513 40 O :dxx -0.0007 -0.0001 0.0006 0.0027 0.0007 0.0150 -0.0077 41 O :dyy -0.0007 -0.0001 0.0006 0.0027 0.0007 0.0150 -0.0077 43 O :dxx 0.0005 -0.0002 -0.0043 0.0035 0.0027 0.0294 -0.0159 44 O :dyy 0.0005 -0.0002 -0.0043 0.0035 0.0027 0.0294 -0.0159 45 O :dzz 0.0015 0.0008 0.0105 -0.0136 -0.0077 0.0529 -0.0101 46 O :dxx 0.0003 0.0000 0.0034 0.0099 0.0080 0.4308 -0.2339 47 O :dyy 0.0003 0.0000 0.0034 0.0099 0.0080 0.4308 -0.2339 48 O :dzz 0.0009 0.0012 0.0110 0.0050 0.0028 0.2892 -0.0671 52 O :fxxz 0.0004 0.0006 -0.0024 0.0074 0.0028 -0.0445 0.1260 53 O :fyyz 0.0004 0.0006 -0.0024 0.0074 0.0028 -0.0445 0.1260 54 O :fzzz 0.0003 0.0003 -0.0038 0.0082 0.0044 -0.0367 0.1024 56 O :g500 -0.0002 0.0000 0.0010 0.0004 -0.0001 0.0119 -0.0071 Orbital 8 9 10 11 12 13 14 1 C :s 0.0047 0.0000 -0.0096 0.0005 0.0413 -0.0312 -0.0000 2 C :s 0.0969 0.0000 -0.0447 -0.0894 0.7726 -0.2168 -0.0000 3 C :s 0.6626 0.0000 1.4852 -0.2099 -3.8438 0.3499 -0.0000 4 C :s 8.3123 -0.0000 -2.4524 -3.2598 -2.4780 -17.5113 0.0000 5 C :s -0.8173 -0.0000 -5.2597 -2.9080 5.4662 -1.6136 0.0000 6 C :pz 0.0424 -0.0000 0.1675 -0.1270 -0.4128 0.3663 0.0000 7 C :pz -1.0608 -0.0000 -0.5367 0.8149 0.6082 4.5299 -0.0000 8 C :pz 10.8577 0.0000 0.7089 -4.2551 -6.9361 -31.0505 0.0000 9 C :pz -0.1727 0.0000 -2.4377 -1.3920 -1.2906 -1.3119 -0.0000 10 C :dxx 0.0051 -0.2034 0.0275 -0.0148 0.0704 -0.0162 0.0856 11 C :dyy 0.0051 0.2034 0.0275 -0.0148 0.0704 -0.0162 -0.0856 12 C :dzz -0.0112 -0.0000 -0.0924 0.0013 0.0473 0.0305 0.0000 13 C :dxx -0.0506 1.0529 0.0896 0.0689 -0.7629 0.2006 -0.5053 14 C :dyy -0.0506 -1.0529 0.0896 0.0689 -0.7629 0.2006 0.5053 15 C :dzz 0.6697 0.0000 0.4348 -0.0836 -1.2012 -0.9597 -0.0000 16 C :dxx 0.6510 -0.6498 1.1647 -0.6783 -2.2131 -0.6029 0.3730 17 C :dyy 0.6510 0.6498 1.1647 -0.6783 -2.2131 -0.6029 -0.3730 18 C :dzz 1.9290 0.0000 -0.6402 -0.0504 -3.7132 -4.6723 0.0000 19 C :fxxz -0.0344 0.0007 -0.0120 0.0195 0.0129 0.0940 0.0070 20 C :fyyz -0.0344 -0.0007 -0.0120 0.0195 0.0129 0.0940 -0.0070 21 C :fzzz 0.0017 -0.0000 -0.0226 0.0191 -0.0389 0.0001 -0.0000 22 C :fxxz -0.7353 -0.0165 -0.1597 0.3696 0.3868 2.3255 -0.0218 23 C :fyyz -0.7353 0.0165 -0.1597 0.3696 0.3868 2.3255 0.0218 24 C :fzzz -0.5802 -0.0000 -0.3782 0.4300 0.1930 1.7963 -0.0000 25 C :g500 0.0042 -0.0978 0.0157 -0.0063 0.0177 -0.0034 0.0435 26 C :g500 0.0085 -0.0000 0.0314 -0.0126 0.0355 -0.0068 0.0000 27 C :g500 -0.0211 -0.0996 -0.0117 -0.0129 0.0556 0.0455 0.0559 28 C :g500 0.0042 0.0978 0.0157 -0.0063 0.0177 -0.0034 -0.0435 29 C :g500 -0.0211 0.0996 -0.0117 -0.0129 0.0556 0.0455 -0.0559 30 C :g500 -0.0116 -0.0000 -0.0464 0.0054 0.0091 -0.0149 0.0000 31 O :s 0.0214 -0.0000 0.0413 0.1321 0.0095 -0.0083 -0.0000 32 O :s 0.0232 -0.0000 -0.1625 0.2411 -0.0269 -0.0479 -0.0000 33 O :s 0.0420 -0.0000 -0.5008 -1.7558 -0.1467 -0.0271 -0.0000 34 O :s -2.1248 0.0000 0.7674 -3.0498 1.2073 4.8449 0.0000 35 O :s -9.5345 -0.0000 7.3580 17.8075 11.3361 24.0365 -0.0000 36 O :pz -0.2315 -0.0000 0.1001 -0.1532 0.0433 -0.5347 0.0000 37 O :pz -0.2125 0.0000 0.3987 -0.0977 0.5111 1.0318 0.0000 38 O :pz 2.5622 -0.0000 -2.4430 0.3084 -3.8686 -8.4804 -0.0000 39 O :pz 4.8762 0.0000 0.5841 -3.5615 -2.6328 -5.6701 -0.0000 40 O :dxx -0.0028 -0.0038 -0.0187 -0.0527 -0.0068 -0.0052 -0.0382 41 O :dyy -0.0028 0.0038 -0.0187 -0.0527 -0.0068 -0.0052 0.0382 42 O :dzz -0.0209 -0.0000 -0.0139 -0.0524 0.0063 0.0273 0.0000 43 O :dxx -0.0119 -0.0008 -0.0358 -0.1195 -0.0160 -0.0081 0.1110 44 O :dyy -0.0119 0.0008 -0.0358 -0.1195 -0.0160 -0.0081 -0.1110 45 O :dzz 0.0423 0.0000 -0.0255 -0.1664 0.0384 0.0793 -0.0000 46 O :dxx -0.0274 -0.0139 -0.4088 -1.8098 -0.1952 0.0775 -0.5803 47 O :dyy -0.0274 0.0139 -0.4088 -1.8098 -0.1952 0.0775 0.5803 48 O :dzz -0.6503 0.0000 -0.5232 -1.5961 0.0808 0.6328 0.0000 49 O :fxxz -0.0016 0.0005 0.0109 -0.0024 0.0154 0.0230 -0.0001 50 O :fyyz -0.0016 -0.0005 0.0109 -0.0024 0.0154 0.0230 0.0001 52 O :fxxz -0.1267 -0.0015 0.1811 -0.0307 0.3081 0.5572 0.0194 53 O :fyyz -0.1267 0.0015 0.1811 -0.0307 0.3081 0.5572 -0.0194 54 O :fzzz -0.0523 0.0000 0.2145 -0.0551 0.2670 0.5221 0.0000 55 O :g500 0.0023 -0.0010 -0.0064 -0.0195 -0.0039 -0.0058 -0.0061 56 O :g500 0.0047 -0.0000 -0.0128 -0.0389 -0.0077 -0.0116 0.0000 57 O :g500 -0.0100 -0.0007 -0.0099 -0.0343 0.0041 0.0183 -0.0108 58 O :g500 0.0023 0.0010 -0.0064 -0.0195 -0.0039 -0.0058 0.0061 59 O :g500 -0.0100 0.0007 -0.0099 -0.0343 0.0041 0.0183 0.0108 60 O :g500 -0.0161 0.0000 -0.0024 -0.0168 0.0091 0.0211 0.0000 Orbital 15 1 C :s -0.0259 2 C :s -0.4884 3 C :s 2.3262 4 C :s 0.1708 5 C :s -1.3146 6 C :pz -1.1509 7 C :pz -0.6025 8 C :pz 5.3973 9 C :pz -0.5592 10 C :dxx 0.0232 11 C :dyy 0.0232 12 C :dzz -0.0375 15 C :dzz 0.8620 16 C :dxx 0.9735 17 C :dyy 0.9735 18 C :dzz -0.2219 19 C :fxxz -0.0293 20 C :fyyz -0.0293 21 C :fzzz -0.0291 22 C :fxxz -0.5187 23 C :fyyz -0.5187 24 C :fzzz -0.7325 25 C :g500 0.0179 26 C :g500 0.0359 28 C :g500 0.0179 30 C :g500 -0.0539 32 O :s 0.2870 33 O :s 0.6962 34 O :s 1.0514 35 O :s -4.4011 36 O :pz -0.4148 37 O :pz 0.5352 38 O :pz -2.2029 39 O :pz 2.8995 40 O :dxx 0.0206 41 O :dyy 0.0206 42 O :dzz -0.0219 43 O :dxx 0.0413 44 O :dyy 0.0413 45 O :dzz 0.1483 46 O :dxx 0.7837 47 O :dyy 0.7837 48 O :dzz -0.5896 49 O :fxxz 0.0181 50 O :fyyz 0.0181 52 O :fxxz 0.2302 53 O :fyyz 0.2302 54 O :fzzz 0.3936 56 O :g500 0.0167 60 O :g500 -0.0107 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px 0.5036 -0.4207 0.6352 0.2995 -0.2135 1.1813 0.1538 2 C :px -0.0106 -0.3515 -0.9927 -0.1931 -0.0877 2.8838 1.2432 3 C :px -0.0893 1.4789 4.6916 -0.2461 -0.9336 -12.8714 -0.4697 4 C :px -0.0842 -1.2908 -1.4325 -1.6026 -0.7279 0.9954 1.0503 5 C :dxz 0.0177 0.0030 -0.0287 -0.0135 -0.3411 -0.0237 -0.0274 6 C :dxz 0.0236 0.0201 0.1870 -0.2236 1.5787 0.0707 0.7015 7 C :dxz 0.0244 -0.0860 -0.0058 -0.9259 -2.4562 -0.5915 2.0823 8 C :fxxx -0.0002 -0.0105 -0.0251 -0.0022 -0.0033 0.0671 0.0203 9 C :fxyy -0.0002 -0.0105 -0.0251 -0.0022 -0.0033 0.0671 0.0203 10 C :fxzz 0.0059 -0.0090 -0.0213 -0.0178 -0.0169 0.0550 0.0859 11 C :fxxx 0.0015 -0.1666 -0.4722 -0.0178 0.0170 1.3623 0.3068 12 C :fxyy 0.0015 -0.1666 -0.4722 -0.0178 0.0170 1.3623 0.3068 13 C :fxzz 0.0070 -0.1851 -0.4548 -0.2295 -0.2469 1.2650 1.0358 14 C :g500 0.0006 -0.0019 -0.0151 0.0020 -0.1580 -0.0114 -0.0081 15 C :g500 0.0006 -0.0019 -0.0151 0.0020 -0.1580 -0.0114 -0.0081 16 C :g500 0.0023 -0.0032 -0.0123 -0.0143 -0.1933 -0.0260 0.0654 17 O :px 0.8026 0.4181 -0.1638 -0.6041 0.3645 0.0524 -0.3121 18 O :px -0.0126 0.1332 -0.1085 0.9195 -0.7933 -0.1793 -0.5068 19 O :px 0.0092 -0.4596 0.3813 -3.2413 3.5351 0.8451 0.5141 20 O :px -0.0430 0.6159 -0.5398 3.2237 1.4333 0.6237 -2.7691 21 O :dxz -0.0051 0.0007 -0.0026 -0.0112 -0.0089 -0.0164 0.0770 22 O :dxz -0.0192 0.0092 -0.0265 0.0574 0.0465 0.0126 -0.1650 23 O :dxz -0.0249 -0.0616 0.0275 -0.5677 -0.5221 -0.2828 2.8289 24 O :fxxx 0.0002 0.0028 -0.0027 0.0176 -0.0108 -0.0021 -0.0159 25 O :fxyy 0.0002 0.0028 -0.0027 0.0176 -0.0108 -0.0021 -0.0159 26 O :fxzz 0.0021 0.0017 -0.0010 0.0120 -0.0114 0.0009 -0.0067 27 O :fxxx -0.0027 0.0581 -0.0494 0.3907 -0.3329 -0.0758 -0.2296 28 O :fxyy -0.0027 0.0581 -0.0494 0.3907 -0.3329 -0.0758 -0.2296 29 O :fxzz 0.0015 0.0675 -0.0598 0.4791 -0.2456 -0.0161 -0.5495 30 O :g500 0.0001 -0.0000 0.0010 -0.0042 -0.0088 -0.0057 0.0188 31 O :g500 0.0001 -0.0000 0.0010 -0.0042 -0.0088 -0.0057 0.0188 32 O :g500 -0.0007 -0.0009 0.0017 -0.0104 -0.0119 -0.0094 0.0475 Orbital 8 9 10 11 1 C :px -0.0000 -0.1959 -0.0230 -0.9726 2 C :px 0.0000 0.0444 -0.1024 2.6502 3 C :px 0.0000 0.1162 0.3405 -11.9728 4 C :px -0.0000 0.0315 0.4439 1.2018 5 C :dxz -0.0000 0.7264 0.3813 -0.1854 6 C :dxz 0.0000 -4.4361 -2.2575 1.1645 7 C :dxz 0.0000 1.3932 0.7280 -0.2834 8 C :fxxx 0.0235 0.0102 0.0078 0.0955 9 C :fxyy -0.0704 0.0102 0.0078 0.0955 10 C :fxzz 0.0000 0.0154 -0.0600 0.1153 11 C :fxxx -0.2137 0.0630 -0.2480 1.7267 12 C :fxyy 0.6411 0.0630 -0.2480 1.7267 13 C :fxzz 0.0000 0.3508 0.6680 1.7344 14 C :g500 -0.0021 0.3660 0.1900 -0.0888 15 C :g500 0.0064 0.3660 0.1900 -0.0888 16 C :g500 -0.0000 0.4224 0.2212 -0.0816 17 O :px -0.0000 0.5936 -0.2095 -0.0934 18 O :px 0.0000 3.0535 -2.3127 -0.6233 19 O :px -0.0000 -11.5829 7.5686 1.9111 20 O :px 0.0000 0.4465 -1.0931 0.0449 21 O :dxz 0.0000 0.0086 -0.0284 -0.0040 22 O :dxz -0.0000 0.0725 0.1469 -0.0061 23 O :dxz 0.0000 0.0428 -0.4898 0.1479 24 O :fxxx 0.0005 0.0488 -0.0349 -0.0088 25 O :fxyy -0.0015 0.0488 -0.0349 -0.0088 26 O :fxzz 0.0000 0.0395 -0.0302 -0.0074 27 O :fxxx -0.0076 1.2923 -0.9390 -0.2446 28 O :fxyy 0.0228 1.2923 -0.9390 -0.2446 29 O :fxzz 0.0000 1.2749 -1.0240 -0.3208 30 O :g500 -0.0013 0.0128 0.0104 0.0001 31 O :g500 0.0040 0.0128 0.0104 0.0001 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py 0.5036 -0.4207 0.6352 0.2995 -0.2135 1.1813 0.1538 2 C :py -0.0106 -0.3515 -0.9927 -0.1931 -0.0877 2.8838 1.2432 3 C :py -0.0893 1.4789 4.6916 -0.2461 -0.9336 -12.8714 -0.4697 4 C :py -0.0842 -1.2908 -1.4325 -1.6026 -0.7279 0.9954 1.0503 5 C :dyz 0.0177 0.0030 -0.0287 -0.0135 -0.3411 -0.0237 -0.0274 6 C :dyz 0.0236 0.0201 0.1870 -0.2236 1.5787 0.0707 0.7015 7 C :dyz 0.0244 -0.0860 -0.0058 -0.9259 -2.4562 -0.5915 2.0823 8 C :fxxy -0.0002 -0.0105 -0.0251 -0.0022 -0.0033 0.0671 0.0203 9 C :fyyy -0.0002 -0.0105 -0.0251 -0.0022 -0.0033 0.0671 0.0203 10 C :fyzz 0.0059 -0.0090 -0.0213 -0.0178 -0.0169 0.0550 0.0859 11 C :fxxy 0.0015 -0.1666 -0.4722 -0.0178 0.0170 1.3623 0.3068 12 C :fyyy 0.0015 -0.1666 -0.4722 -0.0178 0.0170 1.3623 0.3068 13 C :fyzz 0.0070 -0.1851 -0.4548 -0.2295 -0.2469 1.2650 1.0358 14 C :g500 0.0006 -0.0019 -0.0151 0.0020 -0.1580 -0.0114 -0.0081 15 C :g500 0.0006 -0.0019 -0.0151 0.0020 -0.1580 -0.0114 -0.0081 16 C :g500 0.0023 -0.0032 -0.0123 -0.0143 -0.1933 -0.0260 0.0654 17 O :py 0.8026 0.4181 -0.1638 -0.6041 0.3645 0.0524 -0.3121 18 O :py -0.0126 0.1332 -0.1085 0.9195 -0.7933 -0.1793 -0.5068 19 O :py 0.0092 -0.4596 0.3813 -3.2413 3.5351 0.8451 0.5141 20 O :py -0.0430 0.6159 -0.5398 3.2237 1.4333 0.6237 -2.7691 21 O :dyz -0.0051 0.0007 -0.0026 -0.0112 -0.0089 -0.0164 0.0770 22 O :dyz -0.0192 0.0092 -0.0265 0.0574 0.0465 0.0126 -0.1650 23 O :dyz -0.0249 -0.0616 0.0275 -0.5677 -0.5221 -0.2828 2.8289 24 O :fxxy 0.0002 0.0028 -0.0027 0.0176 -0.0108 -0.0021 -0.0159 25 O :fyyy 0.0002 0.0028 -0.0027 0.0176 -0.0108 -0.0021 -0.0159 26 O :fyzz 0.0021 0.0017 -0.0010 0.0120 -0.0114 0.0009 -0.0067 27 O :fxxy -0.0027 0.0581 -0.0494 0.3907 -0.3329 -0.0758 -0.2296 28 O :fyyy -0.0027 0.0581 -0.0494 0.3907 -0.3329 -0.0758 -0.2296 29 O :fyzz 0.0015 0.0675 -0.0598 0.4791 -0.2456 -0.0161 -0.5495 30 O :g500 0.0001 -0.0000 0.0010 -0.0042 -0.0088 -0.0057 0.0188 31 O :g500 0.0001 -0.0000 0.0010 -0.0042 -0.0088 -0.0057 0.0188 32 O :g500 -0.0007 -0.0009 0.0017 -0.0104 -0.0119 -0.0094 0.0475 Orbital 8 9 10 11 1 C :py -0.0000 -0.1959 -0.0230 -0.9726 2 C :py 0.0000 0.0444 -0.1024 2.6502 3 C :py 0.0000 0.1162 0.3405 -11.9728 4 C :py -0.0000 0.0315 0.4439 1.2018 5 C :dyz -0.0000 0.7264 0.3813 -0.1854 6 C :dyz 0.0000 -4.4361 -2.2575 1.1645 7 C :dyz 0.0000 1.3932 0.7280 -0.2834 8 C :fxxy -0.0704 0.0102 0.0078 0.0955 9 C :fyyy 0.0235 0.0102 0.0078 0.0955 10 C :fyzz 0.0000 0.0154 -0.0600 0.1153 11 C :fxxy 0.6411 0.0630 -0.2480 1.7267 12 C :fyyy -0.2137 0.0630 -0.2480 1.7267 13 C :fyzz 0.0000 0.3508 0.6680 1.7344 14 C :g500 0.0064 0.3660 0.1900 -0.0888 15 C :g500 -0.0021 0.3660 0.1900 -0.0888 16 C :g500 -0.0000 0.4224 0.2212 -0.0816 17 O :py -0.0000 0.5936 -0.2095 -0.0934 18 O :py 0.0000 3.0535 -2.3127 -0.6233 19 O :py -0.0000 -11.5829 7.5686 1.9111 20 O :py 0.0000 0.4465 -1.0931 0.0449 21 O :dyz 0.0000 0.0086 -0.0284 -0.0040 22 O :dyz -0.0000 0.0725 0.1469 -0.0061 23 O :dyz 0.0000 0.0428 -0.4898 0.1479 24 O :fxxy -0.0015 0.0488 -0.0349 -0.0088 25 O :fyyy 0.0005 0.0488 -0.0349 -0.0088 26 O :fyzz 0.0000 0.0395 -0.0302 -0.0074 27 O :fxxy 0.0228 1.2923 -0.9390 -0.2446 28 O :fyyy -0.0076 1.2923 -0.9390 -0.2446 29 O :fyzz 0.0000 1.2749 -1.0240 -0.3208 30 O :g500 0.0040 0.0128 0.0104 0.0001 31 O :g500 -0.0013 0.0128 0.0104 0.0001 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :dxy -0.4068 -0.1713 1.1594 -0.1201 2.6715 0.1769 -0.3306 2 C :dxy 2.1057 1.0107 -6.9566 0.7678 -12.2162 -0.4328 2.0721 3 C :dxy -1.2996 -0.7461 1.1032 0.3642 1.0863 -0.0921 0.1991 4 C :fxyz 0.0015 -0.0140 -0.0146 -0.0996 0.0378 -0.1221 0.0329 5 C :fxyz -0.0329 0.0435 0.0724 1.4872 -0.0819 0.3517 0.8884 6 C :g500 -0.1956 -0.0869 0.5962 -0.0626 1.2813 0.1073 -0.1578 7 C :g500 -0.1956 -0.0869 0.5962 -0.0626 1.2813 0.1073 -0.1578 8 C :g500 -0.1991 -0.1119 0.6004 0.0136 1.3197 -0.0210 -0.0239 9 O :dxy -0.0075 0.0763 0.0175 -0.0092 0.0095 -0.0071 0.0104 10 O :dxy -0.0016 -0.2219 -0.1083 0.0461 0.0690 -0.7982 0.5119 11 O :dxy -0.0279 1.1607 0.2417 -1.2014 -0.0043 0.3801 -1.3345 12 O :fxyz 0.0010 0.0002 0.0029 -0.0194 -0.0012 -0.0381 -0.0940 13 O :fxyz -0.0030 -0.0387 0.0420 0.1844 -0.0235 0.5512 1.3943 14 O :g500 -0.0020 0.0123 0.0051 0.0040 0.0075 -0.0266 0.0217 15 O :g500 -0.0020 0.0123 0.0051 0.0040 0.0075 -0.0266 0.0217 16 O :g500 -0.0014 0.0216 0.0042 -0.0204 0.0074 -0.0055 -0.0053 Orbital 8 9 10 1 C :dxy -0.0000 -0.2438 -0.3660 2 C :dxy -0.0000 1.4596 2.7182 3 C :dxy -0.0000 0.1454 -0.0837 4 C :fxyz -0.0000 -0.6652 0.9275 5 C :fxyz 0.0000 1.1015 0.2662 6 C :g500 -0.2879 -0.2191 -0.3361 7 C :g500 0.2879 -0.2191 -0.3361 8 C :g500 -0.0000 0.6484 0.3573 9 O :dxy -0.0000 -0.0628 -0.1516 10 O :dxy 0.0000 0.0426 0.1427 11 O :dxy -0.0000 -0.8016 -0.4231 12 O :fxyz 0.0000 0.0039 -0.0822 13 O :fxyz -0.0000 0.7074 0.9317 14 O :g500 -0.0084 -0.0320 -0.0880 15 O :g500 0.0084 -0.0320 -0.0880 16 O :g500 -0.0000 -0.1474 -0.0313 Total CPU time used in SIRIUS : 2.50 seconds Total wall time used in SIRIUS : 0.92 seconds Date and time (Linux) : Wed Jan 22 15:17:14 2020 Host name : nazare053.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 -20.6568 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.3035 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 : -113.1240456557924148 Iter. 1: Coupled cluster CC2 energy : -113.1238299792006785 Iter. 2: Coupled cluster CC2 energy : -113.1278339477022854 Iter. 3: Coupled cluster CC2 energy : -113.1287222332756386 Iter. 4: Coupled cluster CC2 energy : -113.1286127480337598 Iter. 5: Coupled cluster CC2 energy : -113.1286026252463444 Iter. 6: Coupled cluster CC2 energy : -113.1286060619067797 Iter. 7: Coupled cluster CC2 energy : -113.1286062342631311 Iter. 8: Coupled cluster CC2 energy : -113.1286061176104454 Iter. 9: Coupled cluster CC2 energy : -113.1286061201329431 CC2 energy converged to within 0.10D-07 is -113.128606120133 Final 2-norm of the CC vector function: 9.21758728D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7589252465 Total MP2 energy: -113.1240456558 Total CC2 energy: -113.1286061201 +--------------------------------------------+ ! 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.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.197 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4682239843 12.7410227331 2 0.4909327252 13.3589590059 3 0.5055468412 13.7566293329 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.660382135833729 @@ 1 2 -112.637673394959251 @@ 1 3 -112.623059278900854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9158 % Double Excitation Contribution : 4.0842 % ||T1||/||T2|| : 4.8461 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 | | 0.956115 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.065358 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.053964 | | 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | 0.041225 | | 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | -0.042268 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.067970 | | 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | -0.042268 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.067970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.195873 Printed all double excitations greater than 0.040419 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8599 % Double Excitation Contribution : 3.1401 % ||T1||/||T2|| : 5.5539 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 | | -0.611424 | | 2 2 | 2 1 | 167 | | 0.307910 | | 3 3 | 1 1 | 197 | | 0.611422 | | 3 3 | 2 1 | 198 | | -0.307915 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.044358 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.036076 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.044356 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.036077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.196835 Printed all double excitations greater than 0.035441 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8848 % Double Excitation Contribution : 3.1152 % ||T1||/||T2|| : 5.5768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.956845 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.049229 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.074523 | | 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | 0.041769 | | 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | 0.047210 | | 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | 0.047211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.196860 Printed all double excitations greater than 0.035300 -------------------------- 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.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.197 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4190172163 11.4020384631 2 0.4388370695 11.9413641049 3 0.4517968600 12.2940179423 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.709588903841009 @@ 1 2 -112.689769050591380 @@ 1 3 -112.676809260134007 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2216 % Double Excitation Contribution (+/-): 0.3244 % / 0.4540 % ||T1||/||T2|| : 11.2902 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 | | 0.576932 | | 2 2 | 2 1 | 167 | | -0.331131 | | 3 3 | 1 1 | 197 | | 0.576930 | | 3 3 | 2 1 | 198 | | -0.331132 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.027393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.199220 Printed all double excitations greater than 0.017645 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0571 % Double Excitation Contribution (+/-): 0.2817 % / 0.6611 % ||T1||/||T2|| : 10.2498 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 | | 0.884528 | | 1 1 | 2 3 | 112 | | 0.381437 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.027007 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.027007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.199055 Printed all double excitations greater than 0.019420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1258 % Double Excitation Contribution (+/-): 0.2058 % / 0.6685 % ||T1||/||T2|| : 10.6482 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 | | -0.602344 | | 2 2 | 2 1 | 167 | | 0.323634 | | 3 3 | 1 1 | 197 | | 0.602377 | | 3 3 | 2 1 | 198 | | -0.323652 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.033752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.199124 Printed all double excitations greater than 0.018700 ******************************************************************************* -------------------------- 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. 64 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3654766793 9.9451263412 2 0.5264436886 14.3252614752 3 0.5668405676 15.4245164706 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.763129440798181 @@ 2 2 -112.602162431539170 @@ 2 3 -112.561765552538745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3628 % Double Excitation Contribution : 3.6372 % ||T1||/||T2|| : 5.1472 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 | | 0.894178 | | 2 1 | 2 3 | 64 | | -0.334001 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.042993 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.038844 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.047144 | | 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | 0.039613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.196329 Printed all double excitations greater than 0.038143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3426 % Double Excitation Contribution : 3.6574 % ||T1||/||T2|| : 5.1324 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 | | 0.365890 | | 2 1 | 2 3 | 64 | | 0.875238 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.058069 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.068514 | | 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.039509 | | 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.047991 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.040648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.196309 Printed all double excitations greater than 0.038249 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2370 % Double Excitation Contribution : 5.7630 % ||T1||/||T2|| : 4.0438 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 | | -0.853148 | | 2 1 | 2 2 | 33 | | 0.342024 | | 2 1 | 2 3 | 64 | | -0.237372 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.075998 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.089935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.194151 Printed all double excitations greater than 0.048013 ******************************************************************************* -------------------------- 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. 64 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2764267159 7.5219535726 2 0.5105429791 13.8925811593 3 0.5169158974 14.0659970873 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.852179404218802 @@ 2 2 -112.618063141057149 @@ 2 3 -112.611690222772140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3633 % Double Excitation Contribution (+/-): 0.1613 % / 0.4754 % ||T1||/||T2|| : 12.4920 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 | | 0.853552 | | 2 1 | 2 3 | 64 | | -0.476316 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.016577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.199362 Printed all double excitations greater than 0.015959 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8459 % Double Excitation Contribution (+/-): 0.3264 % / 0.8276 % ||T1||/||T2|| : 9.2547 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 | | 0.433466 | | 2 1 | 1 3 | 63 | | 0.414668 | | 2 1 | 2 3 | 64 | | 0.739558 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.023559 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.021663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.198843 Printed all double excitations greater than 0.021486 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4595 % Double Excitation Contribution (+/-): 0.4210 % / 1.1195 % ||T1||/||T2|| : 7.9945 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 | | -0.740344 | | 2 1 | 2 2 | 33 | | 0.409363 | | 2 1 | 1 3 | 63 | | 0.245221 | | 2 1 | 2 3 | 64 | | 0.412610 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.028656 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.024874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.198453 Printed all double excitations greater than 0.024824 ******************************************************************************* -------------------------- 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. 64 Start vector guessed from diagonal ... selected element no.110 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3654766793 9.9451263412 2 0.5264436886 14.3252614752 3 0.5668405676 15.4245164706 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.763129440798181 @@ 3 2 -112.602162431539227 @@ 3 3 -112.561765552538759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3628 % Double Excitation Contribution : 3.6372 % ||T1||/||T2|| : 5.1472 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 | | 0.894178 | | 3 1 | 2 3 | 64 | | -0.334001 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.042993 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.038844 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.047144 | | 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.039613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.196329 Printed all double excitations greater than 0.038143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3426 % Double Excitation Contribution : 3.6574 % ||T1||/||T2|| : 5.1324 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 | | 0.365890 | | 3 1 | 2 3 | 64 | | 0.875238 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.058069 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.068514 | | 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.039509 | | 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.047991 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.040648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.196309 Printed all double excitations greater than 0.038249 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2370 % Double Excitation Contribution : 5.7630 % ||T1||/||T2|| : 4.0438 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 | | -0.853148 | | 3 1 | 2 2 | 33 | | 0.342024 | | 3 1 | 2 3 | 64 | | -0.237372 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.089935 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.075998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.194151 Printed all double excitations greater than 0.048013 ******************************************************************************* -------------------------- 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. 64 Start vector guessed from diagonal ... selected element no.110 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2764267159 7.5219535726 2 0.5105429791 13.8925811593 3 0.5169158974 14.0659970873 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.852179404218816 @@ 3 2 -112.618063141057192 @@ 3 3 -112.611690222772154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3633 % Double Excitation Contribution (+/-): 0.1613 % / 0.4754 % ||T1||/||T2|| : 12.4920 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 | | 0.853552 | | 3 1 | 2 3 | 64 | | -0.476316 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.016577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.199362 Printed all double excitations greater than 0.015959 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8459 % Double Excitation Contribution (+/-): 0.3264 % / 0.8276 % ||T1||/||T2|| : 9.2547 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 | | 0.433466 | | 3 1 | 1 3 | 63 | | 0.414668 | | 3 1 | 2 3 | 64 | | 0.739558 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.023559 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.021663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.198843 Printed all double excitations greater than 0.021486 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4595 % Double Excitation Contribution (+/-): 0.4210 % / 1.1195 % ||T1||/||T2|| : 7.9945 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 | | -0.740344 | | 3 1 | 2 2 | 33 | | 0.409363 | | 3 1 | 1 3 | 63 | | 0.245221 | | 3 1 | 2 3 | 64 | | 0.412610 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.024874 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.028656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.198453 Printed all double excitations greater than 0.024824 ******************************************************************************* -------------------------- 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 0.4802754033 13.0689585248 2 0.4909323763 13.3589495113 3 0.6883275133 18.7303444278 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.648330716869069 @@ 4 2 -112.637673743879219 @@ 4 3 -112.440278606793754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8241 % Double Excitation Contribution : 3.1759 % ||T1||/||T2|| : 5.5215 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 | | -0.605742 | | 2 3 | 2 1 | 81 | | 0.312873 | | 3 2 | 1 1 | 49 | | 0.605746 | | 3 2 | 2 1 | 50 | | -0.312875 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.039214 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.039213 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.039214 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.039213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.196798 Printed all double excitations greater than 0.035642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3191 % Double Excitation Contribution : 3.6809 % ||T1||/||T2|| : 5.1154 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 | | 0.609712 | | 2 3 | 2 1 | 81 | | -0.307060 | | 3 2 | 1 1 | 49 | | 0.609713 | | 3 2 | 2 1 | 50 | | -0.307061 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.046778 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.041689 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.041690 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.046778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.196285 Printed all double excitations greater than 0.038371 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4270 % Double Excitation Contribution : 4.5730 % ||T1||/||T2|| : 4.5681 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 | | 0.304435 | | 2 3 | 2 1 | 81 | | 0.610064 | | 3 2 | 1 1 | 49 | | 0.304445 | | 3 2 | 2 1 | 50 | | 0.610081 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.051760 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.047446 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | 0.047445 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | 0.051759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.195373 Printed all double excitations greater than 0.042769 ******************************************************************************* -------------------------- 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 0.4517967101 12.2940138626 2 0.4796600785 13.0522146867 3 0.6845616997 18.6278714272 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.676809410061381 @@ 4 2 -112.648946041615375 @@ 4 3 -112.444044420388380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1258 % Double Excitation Contribution (+/-): 0.2058 % / 0.6685 % ||T1||/||T2|| : 10.6482 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 | | 0.602385 | | 2 3 | 2 1 | 81 | | -0.323666 | | 3 2 | 1 1 | 49 | | 0.602332 | | 3 2 | 2 1 | 50 | | -0.323631 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | 0.004017 | | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.003978 | | 4 2 2 1 | 5 1 1 3 | 98 63 | (-) 10266 | -0.004235 | | 1 2 3 1 | 40 1 1 1 | 149 1 | (-) 149 | 0.003943 | | 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | -0.005459 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | 0.006373 | | 1 2 3 1 | 42 1 1 3 | 151 63 | (-) 10319 | 0.004329 | | 3 1 1 2 | 1 1 1 1 | 1 94 | (-) 15253 | -0.003944 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | -0.006373 | | 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | 0.005460 | | 3 1 1 2 | 1 3 3 1 | 63 96 | (-) 15643 | -0.004328 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.003978 | | 3 1 1 2 | 1 21 3 1 | 63 114 | (-) 18595 | 0.004234 | | 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | 0.004018 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (+) 37797 | -0.004188 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.004249 | | 4 1 1 1 | 16 45 1 2 | 16 100 | (-) 37802 | -0.003817 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.004437 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.003979 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.007209 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.005814 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.004145 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.004791 | | 4 1 1 1 | 16 46 1 2 | 16 101 | (+) 37912 | -0.004474 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | 0.004617 | | 4 1 1 1 | 15 48 1 2 | 15 103 | (-) 38131 | 0.004719 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | -0.004167 | | 4 1 1 1 | 4 48 2 2 | 20 103 | (-) 38136 | -0.003938 | | 4 1 1 1 | 4 53 1 2 | 4 108 | (-) 38670 | 0.004055 | | 4 1 1 1 | 9 54 3 2 | 41 109 | (-) 38817 | -0.004171 | | 4 1 1 1 | 12 55 1 2 | 12 110 | (-) 38898 | -0.003842 | | 4 1 1 1 | 16 6 2 3 | 32 116 | (-) 39578 | 0.003926 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (+) 44834 | -0.004189 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.004250 | | 4 1 1 1 | 13 54 1 3 | 13 164 | (-) 44839 | -0.003818 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.004437 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.003980 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.007208 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.005815 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.004145 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.004791 | | 4 1 1 1 | 13 55 1 3 | 13 165 | (+) 44949 | -0.004474 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | -0.005358 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | 0.005175 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.004383 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.005645 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.004272 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.018126 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.004955 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.013142 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.004703 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.009728 | | 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | -0.006197 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.006350 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | -0.005359 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | 0.005176 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.004382 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.005644 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | 0.004272 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.015630 | | 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.005415 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.010697 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.015625 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.005414 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.010239 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.010698 | | 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | 0.006252 | | 2 1 3 1 | 21 46 1 2 | 100 101 | (+) 37996 | 0.005970 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.008960 | | 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | -0.007496 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.005583 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.018133 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.004956 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.013140 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.004704 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.004618 | | 4 2 1 2 | 12 2 1 1 | 12 167 | (-) 45168 | 0.004721 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | -0.004168 | | 4 2 1 2 | 1 2 2 1 | 17 167 | (-) 45173 | -0.003938 | | 4 2 1 2 | 6 8 3 1 | 38 173 | (-) 45854 | -0.004172 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.008961 | | 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.007497 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | -0.005585 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.010237 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.009729 | | 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | -0.006198 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | -0.006353 | | 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.006253 | | 2 2 3 2 | 1 6 1 1 | 80 171 | (-) 45676 | 0.004057 | | 2 2 3 2 | 9 8 1 1 | 88 173 | (-) 45904 | -0.003843 | | 2 2 3 2 | 29 14 1 1 | 108 179 | (+) 46584 | -0.005971 | | 2 2 3 2 | 29 14 1 1 | 108 179 | (-) 46584 | 0.003926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.199124 Printed all double excitations greater than 0.003740 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9021 % Double Excitation Contribution (+/-): 0.2401 % / 0.8578 % ||T1||/||T2|| : 9.4910 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 | | -0.612745 | | 2 3 | 2 1 | 81 | | 0.314864 | | 3 2 | 1 1 | 49 | | 0.612764 | | 3 2 | 2 1 | 50 | | -0.314870 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.022377 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.022379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.198899 Printed all double excitations greater than 0.020957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5384 % Double Excitation Contribution (+/-): 0.3961 % / 1.0655 % ||T1||/||T2|| : 8.2109 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 | | 0.321371 | | 2 3 | 2 1 | 81 | | 0.613933 | | 3 2 | 1 1 | 49 | | 0.321388 | | 3 2 | 2 1 | 50 | | 0.613946 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.025301 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.025298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198533 Printed all double excitations greater than 0.024179 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 : -113.1286061201329431 Iter. 1: Coupled cluster CCSD energy : -113.1200160938841890 Iter. 2: Coupled cluster CCSD energy : -113.1268618971729154 Iter. 3: Coupled cluster CCSD energy : -113.1278542465259136 Iter. 4: Coupled cluster CCSD energy : -113.1278380589584316 Iter. 5: Coupled cluster CCSD energy : -113.1278603350578322 Iter. 6: Coupled cluster CCSD energy : -113.1278530751265237 Iter. 7: Coupled cluster CCSD energy : -113.1278519797238857 Iter. 8: Coupled cluster CCSD energy : -113.1278516805181340 Iter. 9: Coupled cluster CCSD energy : -113.1278515257274506 Iter. 10: Coupled cluster CCSD energy : -113.1278515013383128 Iter. 11: Coupled cluster CCSD energy : -113.1278514855123944 Iter. 12: Coupled cluster CCSD energy : -113.1278514837273121 CCSD energy converged to within 0.10D-07 is -113.127851483727 Final 2-norm of the CC vector function: 6.64619225D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7589252465 Total RSTAR energy: -113.1286061201 Total CCSD energy: -113.1278514837 +--------------------------------------------+ ! 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 0.4676719633 12.7260014774 2 0.4773484310 12.9893115571 3 0.5031121417 13.6903777890 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.660179520434454 @@ 1 2 -112.650503052759191 @@ 1 3 -112.624739342007004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1365 % Double Excitation Contribution : 5.8635 % ||T1||/||T2|| : 4.0068 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 | | 0.947510 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.066160 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.063374 | | 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | 0.051978 | | 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | -0.051439 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.081114 | | 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | -0.051439 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.081114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.194048 Printed all double excitations greater than 0.048429 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5399 % Double Excitation Contribution : 5.4601 % ||T1||/||T2|| : 4.1611 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 | | -0.597508 | | 2 2 | 2 1 | 167 | | 0.314628 | | 3 3 | 1 1 | 197 | | 0.597508 | | 3 3 | 2 1 | 198 | | -0.314628 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.052607 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.055537 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.052607 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.055537 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.054404 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.054404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.194463 Printed all double excitations greater than 0.046734 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1223 % Double Excitation Contribution : 4.8777 % ||T1||/||T2|| : 4.4160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.948523 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.059422 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.087009 | | 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | 0.065756 | | 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | 0.054394 | | 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | 0.054394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.195061 Printed all double excitations greater than 0.044171 -------------------------- 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 0.4090247819 11.1301304905 2 0.4388937440 11.9429062962 3 0.4432311476 12.0609330525 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.718826701871521 @@ 1 2 -112.688957739696207 @@ 1 3 -112.684620336079803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0717 % Double Excitation Contribution (+/-): 0.3394 % / 0.5890 % ||T1||/||T2|| : 10.3306 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 | | 0.578403 | | 2 2 | 2 1 | 167 | | -0.332879 | | 3 3 | 1 1 | 197 | | 0.578403 | | 3 3 | 2 1 | 198 | | -0.332879 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.027401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.199070 Printed all double excitations greater than 0.019270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7478 % Double Excitation Contribution (+/-): 0.2527 % / 0.9995 % ||T1||/||T2|| : 8.8802 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 | | 0.887235 | | 1 1 | 2 3 | 112 | | 0.380821 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.033673 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.033673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.198744 Printed all double excitations greater than 0.022381 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9412 % Double Excitation Contribution (+/-): 0.1690 % / 0.8898 % ||T1||/||T2|| : 9.6669 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 | | -0.598627 | | 2 2 | 2 1 | 167 | | 0.327033 | | 3 3 | 1 1 | 197 | | 0.598627 | | 3 3 | 2 1 | 198 | | -0.327033 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.036281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.198938 Printed all double excitations greater than 0.020579 ******************************************************************************* -------------------------- 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 0.3625914214 9.8666144786 2 0.5257743484 14.3070478013 3 0.5690267151 15.4840045714 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.765260062339920 @@ 2 2 -112.602077135353625 @@ 2 3 -112.558824768586376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6305 % Double Excitation Contribution : 5.3695 % ||T1||/||T2|| : 4.1981 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 | | 0.887615 | | 2 1 | 2 3 | 64 | | -0.332795 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.049838 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.048587 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.073400 | | 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | 0.052214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.194556 Printed all double excitations greater than 0.046344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8315 % Double Excitation Contribution : 5.1685 % ||T1||/||T2|| : 4.2834 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 | | 0.352994 | | 2 1 | 2 3 | 64 | | 0.870094 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.057937 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.087287 | | 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.056153 | | 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.045797 | | 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.060133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.194763 Printed all double excitations greater than 0.045469 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3704 % Double Excitation Contribution : 7.6296 % ||T1||/||T2|| : 3.4795 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 | | -0.832974 | | 2 1 | 2 2 | 33 | | 0.358054 | | 2 1 | 2 3 | 64 | | -0.236617 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.063992 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.078607 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.087061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.192219 Printed all double excitations greater than 0.055243 ******************************************************************************* -------------------------- 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 0.2751016566 7.4858968744 2 0.5096972522 13.8695677598 3 0.5177906773 14.0898010599 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.852749827130893 @@ 2 2 -112.618154231548957 @@ 2 3 -112.610060806445560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1154 % Double Excitation Contribution (+/-): 0.1462 % / 0.7384 % ||T1||/||T2|| : 10.5851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.851084 | | 2 1 | 2 3 | 64 | | -0.477755 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.020079 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.019275 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.023264 | | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.020964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.199113 Printed all double excitations greater than 0.018811 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5745 % Double Excitation Contribution (+/-): 0.2380 % / 1.1874 % ||T1||/||T2|| : 8.3158 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 | | 0.470662 | | 2 1 | 2 3 | 64 | | 0.826684 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.040556 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.029078 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.030064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.198569 Printed all double excitations greater than 0.023879 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2638 % Double Excitation Contribution (+/-): 0.3297 % / 1.4066 % ||T1||/||T2|| : 7.5231 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 | | -0.828856 | | 2 1 | 2 2 | 33 | | 0.452039 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.032382 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.026846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.198256 Printed all double excitations greater than 0.026353 ******************************************************************************* -------------------------- 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 0.3625914214 9.8666144786 2 0.5257743484 14.3070478013 3 0.5690267151 15.4840045714 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.765260062339905 @@ 3 2 -112.602077135353667 @@ 3 3 -112.558824768586376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6305 % Double Excitation Contribution : 5.3695 % ||T1||/||T2|| : 4.1981 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 | | 0.887615 | | 3 1 | 2 3 | 64 | | -0.332795 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.049838 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.048587 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.073400 | | 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.052214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.194556 Printed all double excitations greater than 0.046344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8315 % Double Excitation Contribution : 5.1685 % ||T1||/||T2|| : 4.2834 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 | | 0.352994 | | 3 1 | 2 3 | 64 | | 0.870094 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.057937 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.087287 | | 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.056153 | | 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.060133 | | 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | 0.045797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.194763 Printed all double excitations greater than 0.045469 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3704 % Double Excitation Contribution : 7.6296 % ||T1||/||T2|| : 3.4795 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 | | -0.832974 | | 3 1 | 2 2 | 33 | | 0.358054 | | 3 1 | 2 3 | 64 | | -0.236617 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.087061 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.078607 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.063992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.192219 Printed all double excitations greater than 0.055243 ******************************************************************************* -------------------------- 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 0.2751016566 7.4858968744 2 0.5096972522 13.8695677598 3 0.5177906773 14.0898010599 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.852749827130893 @@ 3 2 -112.618154231548999 @@ 3 3 -112.610060806445546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1154 % Double Excitation Contribution (+/-): 0.1462 % / 0.7384 % ||T1||/||T2|| : 10.5851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.851084 | | 3 1 | 2 3 | 64 | | -0.477755 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.020079 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.019275 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.023264 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.020964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.199113 Printed all double excitations greater than 0.018811 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5745 % Double Excitation Contribution (+/-): 0.2380 % / 1.1874 % ||T1||/||T2|| : 8.3158 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 | | 0.470662 | | 3 1 | 2 3 | 64 | | 0.826684 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.040556 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.029078 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.030064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.198569 Printed all double excitations greater than 0.023879 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2638 % Double Excitation Contribution (+/-): 0.3297 % / 1.4066 % ||T1||/||T2|| : 7.5231 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 | | -0.828856 | | 3 1 | 2 2 | 33 | | 0.452039 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.026846 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.032382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.198256 Printed all double excitations greater than 0.026353 ******************************************************************************* -------------------------- 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 0.4724782412 12.8567869521 2 0.4773489481 12.9893256288 3 0.6845217566 18.6267845192 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.655373242530430 @@ 4 2 -112.650502535632384 @@ 4 3 -112.443329727118495 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7605 % Double Excitation Contribution : 4.2395 % ||T1||/||T2|| : 4.7527 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 | | -0.598080 | | 2 3 | 2 1 | 81 | | 0.317449 | | 3 2 | 1 1 | 49 | | 0.598080 | | 3 2 | 2 1 | 50 | | -0.317449 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.043910 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.043910 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.043910 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.043910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.195715 Printed all double excitations greater than 0.041180 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5144 % Double Excitation Contribution : 6.4856 % ||T1||/||T2|| : 3.7972 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 | | 0.594235 | | 2 3 | 2 1 | 81 | | -0.312961 | | 3 2 | 1 1 | 49 | | 0.594235 | | 3 2 | 2 1 | 50 | | -0.312961 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.080658 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.054101 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.054101 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.056389 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.056389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.193406 Printed all double excitations greater than 0.050934 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0655 % Double Excitation Contribution : 5.9345 % ||T1||/||T2|| : 3.9813 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 | | 0.315442 | | 2 3 | 2 1 | 81 | | 0.596715 | | 3 2 | 1 1 | 49 | | 0.315440 | | 3 2 | 2 1 | 50 | | 0.596712 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.069010 | | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.052541 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | 0.052541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.193975 Printed all double excitations greater than 0.048722 ******************************************************************************* -------------------------- 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 0.4432294429 12.0608866649 2 0.4662254190 12.6866390052 3 0.6808438719 18.5267041854 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.684622040791510 @@ 4 2 -112.661626064713715 @@ 4 3 -112.447007611823480 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9412 % Double Excitation Contribution (+/-): 0.1689 % / 0.8899 % ||T1||/||T2|| : 9.6666 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 | | 0.598615 | | 2 3 | 2 1 | 81 | | -0.327058 | | 3 2 | 1 1 | 49 | | 0.598615 | | 3 2 | 2 1 | 50 | | -0.327058 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.021051 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.021051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.198938 Printed all double excitations greater than 0.020580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2506 % Double Excitation Contribution (+/-): 0.1915 % / 1.5578 % ||T1||/||T2|| : 7.4943 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 | | -0.605787 | | 2 3 | 2 1 | 81 | | 0.320700 | | 3 2 | 1 1 | 49 | | 0.605787 | | 3 2 | 2 1 | 50 | | -0.320700 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.041314 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.027828 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.027828 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.027406 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.027406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198243 Printed all double excitations greater than 0.026453 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2644 % Double Excitation Contribution (+/-): 0.2925 % / 1.4431 % ||T1||/||T2|| : 7.5245 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 | | 0.325965 | | 2 3 | 2 1 | 81 | | 0.610135 | | 3 2 | 1 1 | 49 | | 0.325967 | | 3 2 | 2 1 | 50 | | 0.610138 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.029750 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.029750 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.026687 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.026687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198257 Printed all double excitations greater than 0.026348 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 : -113.1278514837273121 Iter. 1: Coupled cluster CC3 energy : -113.1441494648942836 Iter. 2: Coupled cluster CC3 energy : -113.1435220285661103 Iter. 3: Coupled cluster CC3 energy : -113.1439431485501501 Iter. 4: Coupled cluster CC3 energy : -113.1440516185281240 Iter. 5: Coupled cluster CC3 energy : -113.1440387503491110 Iter. 6: Coupled cluster CC3 energy : -113.1440411250450921 Iter. 7: Coupled cluster CC3 energy : -113.1440413960828266 Iter. 8: Coupled cluster CC3 energy : -113.1440413842685047 Iter. 9: Coupled cluster CC3 energy : -113.1440413582102451 Iter. 10: Coupled cluster CC3 energy : -113.1440413597348140 CC3 energy converged to within 0.10D-07 is -113.144041359735 Final 2-norm of the CC vector function: 2.64191573D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7589252465 Total RSTAR energy: -113.1278514837 Total CC3 energy: -113.1440413597 +--------------------------------------------+ ! 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= 0.503112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4606429419 12.5347320758 2 0.4750134415 12.9257732628 3 0.4976113277 13.5406930265 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.683398417828386 @@ 1 2 -112.669027918187197 @@ 1 3 -112.646430031991201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6468 % Double Excitation Contribution : 7.3532 % ||T1||/||T2|| : 3.5496 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 | | 0.941508 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.077648 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.068085 | | 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | -0.058766 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.093719 | | 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | -0.058766 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.093719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.192506 Printed all double excitations greater than 0.054234 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2168 % Double Excitation Contribution : 6.7832 % ||T1||/||T2|| : 3.7071 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 | | -0.594707 | | 2 2 | 2 1 | 167 | | 0.309129 | | 3 3 | 1 1 | 197 | | 0.594707 | | 3 3 | 2 1 | 198 | | -0.309129 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.059608 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.061460 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.059608 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.061460 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.065597 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.065597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.193098 Printed all double excitations greater than 0.052089 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0862 % Double Excitation Contribution : 5.9138 % ||T1||/||T2|| : 3.9887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.946098 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.065400 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.093307 | | 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | 0.067059 | | 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | 0.063643 | | 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | 0.063643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.193996 Printed all double excitations greater than 0.048636 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= 0.497611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460659 12.535163 2 0.475020 12.925963 3 0.497627 13.541123 Converged root to diff. -0.000016 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.646414226676413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6468 % Double Excitation Contribution : 7.3532 % ||T1||/||T2|| : 3.5496 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 | | 0.941508 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.077648 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.068081 | | 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | -0.058766 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.093719 | | 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | -0.058766 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.093719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.192506 Printed all double excitations greater than 0.054233 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2168 % Double Excitation Contribution : 6.7832 % ||T1||/||T2|| : 3.7071 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 | | -0.594707 | | 2 2 | 2 1 | 167 | | 0.309129 | | 3 3 | 1 1 | 197 | | 0.594707 | | 3 3 | 2 1 | 198 | | -0.309129 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.059608 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.061460 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.059608 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.061460 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.065597 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.065597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.193098 Printed all double excitations greater than 0.052089 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0879 % Double Excitation Contribution : 5.9121 % ||T1||/||T2|| : 3.9893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.946106 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.065386 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.093293 | | 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | 0.067063 | | 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | 0.063630 | | 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | 0.063630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.193998 Printed all double excitations greater than 0.048630 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= 0.475020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460754 12.537764 2 0.475073 12.927401 Converged root to diff. -0.000053 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.668968101476182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6627 % Double Excitation Contribution : 7.3373 % ||T1||/||T2|| : 3.5537 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 | | 0.941582 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.077480 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.068007 | | 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | -0.058712 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.093592 | | 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | -0.058712 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.093592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.192523 Printed all double excitations greater than 0.054175 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2317 % Double Excitation Contribution : 6.7683 % ||T1||/||T2|| : 3.7114 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 | | -0.594741 | | 2 2 | 2 1 | 167 | | 0.309194 | | 3 3 | 1 1 | 197 | | 0.594741 | | 3 3 | 2 1 | 198 | | -0.309194 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.059525 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.061389 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.059525 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.061389 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.065482 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.065482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.193113 Printed all double excitations greater than 0.052032 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.460754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460810 12.539290 Converged root to diff. -0.000056 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.683230904813868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6695 % Double Excitation Contribution : 7.3305 % ||T1||/||T2|| : 3.5555 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 | | 0.941610 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.077413 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.067976 | | 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | -0.058688 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.093540 | | 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | -0.058688 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.093540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.192530 Printed all double excitations greater than 0.054150 -------------------------- 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= 0.443231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4105446151 11.1714872581 2 0.4328705625 11.7790071892 3 0.4436927669 12.0734943510 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.733496744587853 @@ 1 2 -112.711170797239248 @@ 1 3 -112.700348592846979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8687 % Double Excitation Contribution (+/-): 0.4296 % / 0.7017 % ||T1||/||T2|| : 9.3485 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 | | 0.575981 | | 2 2 | 2 1 | 167 | | -0.328837 | | 3 3 | 1 1 | 197 | | 0.575981 | | 3 3 | 2 1 | 198 | | -0.328837 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.032829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9385 Printed all single excitations greater than 0.198865 Printed all double excitations greater than 0.021272 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4371 % Double Excitation Contribution (+/-): 0.3256 % / 1.2374 % ||T1||/||T2|| : 7.9362 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 | | 0.887515 | | 1 1 | 2 3 | 112 | | 0.357450 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.038388 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.038388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.198431 Printed all double excitations greater than 0.025003 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7110 % Double Excitation Contribution (+/-): 0.1985 % / 1.0905 % ||T1||/||T2|| : 8.7511 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 | | -0.599653 | | 2 2 | 2 1 | 167 | | 0.323422 | | 3 3 | 1 1 | 197 | | 0.599653 | | 3 3 | 2 1 | 198 | | -0.323422 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.043189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.198707 Printed all double excitations greater than 0.022706 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= 0.443693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410545 11.171497 2 0.432870 11.778985 3 0.443693 12.073502 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.700348326946724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8687 % Double Excitation Contribution (+/-): 0.4296 % / 0.7017 % ||T1||/||T2|| : 9.3485 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 | | 0.575980 | | 2 2 | 2 1 | 167 | | -0.328837 | | 3 3 | 1 1 | 197 | | 0.575980 | | 3 3 | 2 1 | 198 | | -0.328837 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.032829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9385 Printed all single excitations greater than 0.198865 Printed all double excitations greater than 0.021272 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4371 % Double Excitation Contribution (+/-): 0.3256 % / 1.2374 % ||T1||/||T2|| : 7.9362 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 | | 0.887514 | | 1 1 | 2 3 | 112 | | 0.357448 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.038388 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.038388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.198431 Printed all double excitations greater than 0.025003 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7110 % Double Excitation Contribution (+/-): 0.1985 % / 1.0905 % ||T1||/||T2|| : 8.7511 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 | | -0.599653 | | 2 2 | 2 1 | 167 | | 0.323422 | | 3 3 | 1 1 | 197 | | 0.599653 | | 3 3 | 2 1 | 198 | | -0.323422 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.043189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.198707 Printed all double excitations greater than 0.022706 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= 0.432870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410537 11.171270 2 0.432889 11.779500 Converged root to diff. -0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.711152690162663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8688 % Double Excitation Contribution (+/-): 0.4296 % / 0.7016 % ||T1||/||T2|| : 9.3487 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 | | 0.576003 | | 2 2 | 2 1 | 167 | | -0.328841 | | 3 3 | 1 1 | 197 | | 0.576003 | | 3 3 | 2 1 | 198 | | -0.328841 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.032831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.198866 Printed all double excitations greater than 0.021272 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4370 % Double Excitation Contribution (+/-): 0.3255 % / 1.2375 % ||T1||/||T2|| : 7.9360 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 | | 0.887547 | | 1 1 | 2 3 | 112 | | 0.357489 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.038392 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.038392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.198431 Printed all double excitations greater than 0.025004 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.410537 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410561 11.171929 Converged root to diff. -0.000024 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.733480519841081 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8707 % Double Excitation Contribution (+/-): 0.4285 % / 0.7007 % ||T1||/||T2|| : 9.3570 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 | | 0.576013 | | 2 2 | 2 1 | 167 | | -0.328855 | | 3 3 | 1 1 | 197 | | 0.576013 | | 3 3 | 2 1 | 198 | | -0.328855 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.032767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.198868 Printed all double excitations greater than 0.021253 ******************************************************************************* -------------------------- 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= 0.569027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3585652250 9.7570561023 2 0.5198158892 14.1449098795 3 0.5638104962 15.3420640340 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.785476134715466 @@ 2 2 -112.624225470533872 @@ 2 3 -112.580230863525287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3023 % Double Excitation Contribution : 6.6977 % ||T1||/||T2|| : 3.7324 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 | | 0.886520 | | 2 1 | 2 3 | 64 | | -0.320246 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.058595 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.053021 | | 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.053238 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.086574 | | 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | 0.061890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.193186 Printed all double excitations greater than 0.051760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4096 % Double Excitation Contribution : 6.5904 % ||T1||/||T2|| : 3.7648 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 | | 0.339516 | | 2 1 | 2 3 | 64 | | 0.867379 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.070283 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.100148 | | 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.058602 | | 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.054143 | | 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.068711 | | 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.051529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.193297 Printed all double excitations greater than 0.051343 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4419 % Double Excitation Contribution : 11.5581 % ||T1||/||T2|| : 2.7662 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 | | -0.811068 | | 2 1 | 2 2 | 33 | | 0.356798 | | 2 1 | 2 3 | 64 | | -0.234897 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.085865 | | 2 1 1 1 | 4 34 2 2 | 35 89 | 14467 | 0.071828 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.105667 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.112521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9363 Printed all single excitations greater than 0.188087 Printed all double excitations greater than 0.067995 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= 0.563810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358580 9.757467 2 0.519831 14.145316 3 0.563823 15.342408 Converged root to diff. -0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.580218224598340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3025 % Double Excitation Contribution : 6.6975 % ||T1||/||T2|| : 3.7324 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 | | 0.886510 | | 2 1 | 2 3 | 64 | | -0.320262 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.058594 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.053020 | | 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.053237 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.086574 | | 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | 0.061890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.193186 Printed all double excitations greater than 0.051759 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4098 % Double Excitation Contribution : 6.5902 % ||T1||/||T2|| : 3.7648 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 | | 0.339527 | | 2 1 | 2 3 | 64 | | 0.867373 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.070283 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.100149 | | 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.058602 | | 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.054143 | | 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.068713 | | 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.051530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.193297 Printed all double excitations greater than 0.051343 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4484 % Double Excitation Contribution : 11.5516 % ||T1||/||T2|| : 2.7671 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 | | -0.811096 | | 2 1 | 2 2 | 33 | | 0.356801 | | 2 1 | 2 3 | 64 | | -0.234943 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.085815 | | 2 1 1 1 | 4 34 2 2 | 35 89 | 14467 | 0.071817 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.105645 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.112466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9363 Printed all single excitations greater than 0.188094 Printed all double excitations greater than 0.067975 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= 0.519831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358720 9.761272 2 0.519980 14.149382 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= 0.519980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358720 9.761261 2 0.519980 14.149371 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.624061528135414 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3217 % Double Excitation Contribution : 6.6783 % ||T1||/||T2|| : 3.7382 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 | | 0.886522 | | 2 1 | 2 3 | 64 | | -0.320441 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.058397 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.052946 | | 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.053108 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.086430 | | 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | 0.061770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.193206 Printed all double excitations greater than 0.051685 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4380 % Double Excitation Contribution : 6.5620 % ||T1||/||T2|| : 3.7735 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 | | 0.339774 | | 2 1 | 2 3 | 64 | | 0.867386 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.069981 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.099886 | | 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.058572 | | 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.053970 | | 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.068553 | | 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.051408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.193327 Printed all double excitations greater than 0.051233 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.358720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359191 9.774097 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.359191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359190 9.774066 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.784851031415016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3873 % Double Excitation Contribution : 6.6127 % ||T1||/||T2|| : 3.7580 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 | | 0.886569 | | 2 1 | 2 3 | 64 | | -0.320953 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.057837 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.052745 | | 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.052695 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.085840 | | 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | 0.061326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.193274 Printed all double excitations greater than 0.051430 ******************************************************************************* -------------------------- 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= 0.517791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2727677193 7.4223872089 2 0.5043003531 13.7227106658 3 0.5158793337 14.0377907563 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.871273640474413 @@ 2 2 -112.639741006619673 @@ 2 3 -112.628162025997810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9078 % Double Excitation Contribution (+/-): 0.1781 % / 0.9140 % ||T1||/||T2|| : 9.5163 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 | | 0.853920 | | 2 1 | 2 3 | 64 | | -0.471862 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023355 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.021118 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.027983 | | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.025294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198905 Printed all double excitations greater than 0.020902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2037 % Double Excitation Contribution (+/-): 0.2877 % / 1.5085 % ||T1||/||T2|| : 7.3940 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 | | 0.473547 | | 2 1 | 2 3 | 64 | | 0.843914 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.027003 | | 2 1 1 1 | 5 34 3 2 | 67 89 | (-) 14499 | -0.027217 | | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.050021 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.033666 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.032962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198196 Printed all double excitations greater than 0.026805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4934 % Double Excitation Contribution (+/-): 0.4964 % / 2.0101 % ||T1||/||T2|| : 6.2366 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 | | -0.836902 | | 2 1 | 2 2 | 33 | | 0.453798 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.044153 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.035583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.197478 Printed all double excitations greater than 0.031664 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= 0.515879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272771 7.422488 2 0.504303 13.722785 3 0.515871 14.037570 Converged root to diff. 0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.628170122301796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9078 % Double Excitation Contribution (+/-): 0.1781 % / 0.9140 % ||T1||/||T2|| : 9.5163 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 | | 0.853919 | | 2 1 | 2 3 | 64 | | -0.471864 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023355 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.021118 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.027983 | | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.025294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198905 Printed all double excitations greater than 0.020902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2038 % Double Excitation Contribution (+/-): 0.2877 % / 1.5085 % ||T1||/||T2|| : 7.3940 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 | | 0.473539 | | 2 1 | 2 3 | 64 | | 0.843902 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.027000 | | 2 1 1 1 | 5 34 3 2 | 67 89 | (-) 14499 | -0.027218 | | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.050020 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.033666 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.032962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198196 Printed all double excitations greater than 0.026805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4934 % Double Excitation Contribution (+/-): 0.4964 % / 2.0101 % ||T1||/||T2|| : 6.2366 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 | | -0.836890 | | 2 1 | 2 2 | 33 | | 0.453793 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.044152 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.035582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.197478 Printed all double excitations greater than 0.031664 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= 0.504303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272794 7.423094 2 0.504319 13.723231 Converged root to diff. -0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.639721866801821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9078 % Double Excitation Contribution (+/-): 0.1781 % / 0.9140 % ||T1||/||T2|| : 9.5163 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 | | 0.853914 | | 2 1 | 2 3 | 64 | | -0.471873 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023355 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.021118 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.027982 | | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.025294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198905 Printed all double excitations greater than 0.020901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2038 % Double Excitation Contribution (+/-): 0.2877 % / 1.5085 % ||T1||/||T2|| : 7.3940 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 | | 0.473529 | | 2 1 | 2 3 | 64 | | 0.843908 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.027000 | | 2 1 1 1 | 5 34 3 2 | 67 89 | (-) 14499 | -0.027218 | | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.050019 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.033666 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.032962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198196 Printed all double excitations greater than 0.026805 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.272794 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273390 7.439324 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.273390 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273389 7.439298 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.870652176914462 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9209 % Double Excitation Contribution (+/-): 0.1765 % / 0.9026 % ||T1||/||T2|| : 9.5746 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 | | 0.853754 | | 2 1 | 2 3 | 64 | | -0.472230 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023073 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.020965 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.027717 | | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.025020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198918 Printed all double excitations greater than 0.020776 ******************************************************************************* -------------------------- 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= 0.569027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3585652250 9.7570561023 2 0.5198158892 14.1449098795 3 0.5638104962 15.3420640340 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.785476134715452 @@ 3 2 -112.624225470533801 @@ 3 3 -112.580230863525273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3023 % Double Excitation Contribution : 6.6977 % ||T1||/||T2|| : 3.7324 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 | | 0.886520 | | 3 1 | 2 3 | 64 | | -0.320246 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.058595 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.053021 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.086574 | | 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.061890 | | 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | 0.053238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.193186 Printed all double excitations greater than 0.051760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4096 % Double Excitation Contribution : 6.5904 % ||T1||/||T2|| : 3.7648 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 | | 0.339516 | | 3 1 | 2 3 | 64 | | 0.867379 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.070283 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.100148 | | 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.058602 | | 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.051529 | | 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.068711 | | 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | 0.054143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.193297 Printed all double excitations greater than 0.051343 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4419 % Double Excitation Contribution : 11.5581 % ||T1||/||T2|| : 2.7662 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 | | -0.811068 | | 3 1 | 2 2 | 33 | | 0.356798 | | 3 1 | 2 3 | 64 | | -0.234897 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.112521 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.105667 | | 3 1 1 1 | 4 34 3 2 | 66 89 | 14498 | 0.071828 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.085865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9363 Printed all single excitations greater than 0.188087 Printed all double excitations greater than 0.067995 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= 0.563810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358580 9.757467 2 0.519831 14.145316 3 0.563823 15.342408 Converged root to diff. -0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.580218224598326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3025 % Double Excitation Contribution : 6.6975 % ||T1||/||T2|| : 3.7324 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 | | 0.886510 | | 3 1 | 2 3 | 64 | | -0.320262 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.058594 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.053020 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.086574 | | 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.061890 | | 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | 0.053237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.193186 Printed all double excitations greater than 0.051759 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4098 % Double Excitation Contribution : 6.5902 % ||T1||/||T2|| : 3.7648 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 | | 0.339527 | | 3 1 | 2 3 | 64 | | 0.867373 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.070283 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.100149 | | 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.058602 | | 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.051530 | | 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.068713 | | 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | 0.054143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.193297 Printed all double excitations greater than 0.051343 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4484 % Double Excitation Contribution : 11.5516 % ||T1||/||T2|| : 2.7671 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 | | -0.811096 | | 3 1 | 2 2 | 33 | | 0.356801 | | 3 1 | 2 3 | 64 | | -0.234943 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.112466 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.105645 | | 3 1 1 1 | 4 34 3 2 | 66 89 | 14498 | 0.071817 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.085815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9363 Printed all single excitations greater than 0.188094 Printed all double excitations greater than 0.067975 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= 0.519831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358720 9.761272 2 0.519980 14.149382 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= 0.519980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358720 9.761261 2 0.519980 14.149371 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.624061528135343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3217 % Double Excitation Contribution : 6.6783 % ||T1||/||T2|| : 3.7382 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 | | 0.886522 | | 3 1 | 2 3 | 64 | | -0.320441 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.058397 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.052946 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.086430 | | 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.061770 | | 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | 0.053108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.193206 Printed all double excitations greater than 0.051685 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4380 % Double Excitation Contribution : 6.5620 % ||T1||/||T2|| : 3.7735 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 | | 0.339774 | | 3 1 | 2 3 | 64 | | 0.867386 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.069981 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.099886 | | 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.058572 | | 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.051408 | | 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.068553 | | 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | 0.053970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.193327 Printed all double excitations greater than 0.051233 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.358720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359191 9.774097 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.359191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359190 9.774066 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.784851031415002 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3873 % Double Excitation Contribution : 6.6127 % ||T1||/||T2|| : 3.7580 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 | | 0.886569 | | 3 1 | 2 3 | 64 | | -0.320953 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.057837 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.052745 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.085840 | | 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.061326 | | 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | 0.052695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.193274 Printed all double excitations greater than 0.051430 ******************************************************************************* -------------------------- 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= 0.517791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2727677193 7.4223872089 2 0.5043003531 13.7227106658 3 0.5158793337 14.0377907563 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.871273640474399 @@ 3 2 -112.639741006619602 @@ 3 3 -112.628162025997796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9078 % Double Excitation Contribution (+/-): 0.1781 % / 0.9140 % ||T1||/||T2|| : 9.5163 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 | | 0.853920 | | 3 1 | 2 3 | 64 | | -0.471862 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023355 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.021118 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.027983 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.025294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198905 Printed all double excitations greater than 0.020902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2037 % Double Excitation Contribution (+/-): 0.2877 % / 1.5085 % ||T1||/||T2|| : 7.3940 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 | | 0.473547 | | 3 1 | 2 3 | 64 | | 0.843914 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.050021 | | 3 1 1 1 | 5 34 2 2 | 36 89 | (-) 14468 | -0.027217 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.027003 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.033666 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.032962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198196 Printed all double excitations greater than 0.026805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4934 % Double Excitation Contribution (+/-): 0.4964 % / 2.0101 % ||T1||/||T2|| : 6.2366 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 | | -0.836902 | | 3 1 | 2 2 | 33 | | 0.453798 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.035583 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.044153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.197478 Printed all double excitations greater than 0.031664 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= 0.515879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272771 7.422488 2 0.504303 13.722785 3 0.515871 14.037570 Converged root to diff. 0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.628170122301782 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9078 % Double Excitation Contribution (+/-): 0.1781 % / 0.9140 % ||T1||/||T2|| : 9.5163 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 | | 0.853919 | | 3 1 | 2 3 | 64 | | -0.471864 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023355 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.021118 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.027983 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.025294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198905 Printed all double excitations greater than 0.020902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2038 % Double Excitation Contribution (+/-): 0.2877 % / 1.5085 % ||T1||/||T2|| : 7.3940 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 | | 0.473539 | | 3 1 | 2 3 | 64 | | 0.843902 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.050020 | | 3 1 1 1 | 5 34 2 2 | 36 89 | (-) 14468 | -0.027218 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.027000 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.033666 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.032962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198196 Printed all double excitations greater than 0.026805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4934 % Double Excitation Contribution (+/-): 0.4964 % / 2.0101 % ||T1||/||T2|| : 6.2366 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 | | -0.836890 | | 3 1 | 2 2 | 33 | | 0.453793 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.035582 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.044152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.197478 Printed all double excitations greater than 0.031664 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= 0.504303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272794 7.423094 2 0.504319 13.723231 Converged root to diff. -0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.639721866801764 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9078 % Double Excitation Contribution (+/-): 0.1781 % / 0.9140 % ||T1||/||T2|| : 9.5163 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 | | 0.853914 | | 3 1 | 2 3 | 64 | | -0.471873 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023355 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.021118 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.027982 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.025294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198905 Printed all double excitations greater than 0.020901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2038 % Double Excitation Contribution (+/-): 0.2877 % / 1.5085 % ||T1||/||T2|| : 7.3940 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 | | 0.473529 | | 3 1 | 2 3 | 64 | | 0.843908 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.050019 | | 3 1 1 1 | 5 34 2 2 | 36 89 | (-) 14468 | -0.027218 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.027000 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.033666 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.032962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198196 Printed all double excitations greater than 0.026805 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.272794 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273390 7.439324 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.273390 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273389 7.439298 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.870652176914447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9209 % Double Excitation Contribution (+/-): 0.1765 % / 0.9026 % ||T1||/||T2|| : 9.5746 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 | | 0.853754 | | 3 1 | 2 3 | 64 | | -0.472230 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023073 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.020965 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.027717 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.025020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198918 Printed all double excitations greater than 0.020776 ******************************************************************************* -------------------------- 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= 0.684522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4707882830 12.8108008492 2 0.4745993800 12.9145060747 3 0.6814105767 18.5421250086 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.673253076772426 @@ 4 2 -112.669441979747162 @@ 4 3 -112.462630782987688 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7234 % Double Excitation Contribution : 5.2766 % ||T1||/||T2|| : 4.2370 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 | | -0.596111 | | 2 3 | 2 1 | 81 | | 0.312962 | | 3 2 | 1 1 | 49 | | 0.596111 | | 3 2 | 2 1 | 50 | | -0.312962 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.052763 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.052763 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.052763 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.052763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.194652 Printed all double excitations greater than 0.045942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6841 % Double Excitation Contribution : 8.3159 % ||T1||/||T2|| : 3.3204 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 | | 0.589838 | | 2 3 | 2 1 | 81 | | -0.306403 | | 3 2 | 1 1 | 49 | | 0.589838 | | 3 2 | 2 1 | 50 | | -0.306403 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.104486 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.066053 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.066053 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.064545 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.064545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.191504 Printed all double excitations greater than 0.057675 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5346 % Double Excitation Contribution : 8.4654 % ||T1||/||T2|| : 3.2883 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 | | 0.317912 | | 2 3 | 2 1 | 81 | | 0.581447 | | 3 2 | 1 1 | 49 | | 0.317912 | | 3 2 | 2 1 | 50 | | 0.581446 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.086577 | | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.062729 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | 0.062730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.191347 Printed all double excitations greater than 0.058191 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= 0.681411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.470792 12.810905 2 0.474606 12.914685 3 0.681412 18.542152 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.462629780658588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7234 % Double Excitation Contribution : 5.2766 % ||T1||/||T2|| : 4.2370 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 | | -0.596111 | | 2 3 | 2 1 | 81 | | 0.312962 | | 3 2 | 1 1 | 49 | | 0.596111 | | 3 2 | 2 1 | 50 | | -0.312962 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.052763 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.052763 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.052763 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.052763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.194652 Printed all double excitations greater than 0.045942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6841 % Double Excitation Contribution : 8.3159 % ||T1||/||T2|| : 3.3204 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 | | 0.589839 | | 2 3 | 2 1 | 81 | | -0.306402 | | 3 2 | 1 1 | 49 | | 0.589839 | | 3 2 | 2 1 | 50 | | -0.306402 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.104486 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.066053 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.066053 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.064545 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.064545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.191504 Printed all double excitations greater than 0.057675 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5345 % Double Excitation Contribution : 8.4655 % ||T1||/||T2|| : 3.2883 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 | | 0.317903 | | 2 3 | 2 1 | 81 | | 0.581452 | | 3 2 | 1 1 | 49 | | 0.317902 | | 3 2 | 2 1 | 50 | | 0.581451 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.086577 | | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.062730 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | 0.062730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.191347 Printed all double excitations greater than 0.058191 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= 0.474606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.471098 12.819225 2 0.475074 12.927427 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= 0.475074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.471097 12.819210 2 0.475073 12.927404 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.668967994448494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8068 % Double Excitation Contribution : 5.1932 % ||T1||/||T2|| : 4.2727 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 | | -0.596358 | | 2 3 | 2 1 | 81 | | 0.313207 | | 3 2 | 1 1 | 49 | | 0.596358 | | 3 2 | 2 1 | 50 | | -0.313207 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.051995 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.051995 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.051995 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.051995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.194738 Printed all double excitations greater than 0.045577 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8501 % Double Excitation Contribution : 8.1499 % ||T1||/||T2|| : 3.3571 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 | | 0.590312 | | 2 3 | 2 1 | 81 | | -0.306903 | | 3 2 | 1 1 | 49 | | 0.590312 | | 3 2 | 2 1 | 50 | | -0.306903 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.102167 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.064978 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.064978 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.063777 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.063777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.191677 Printed all double excitations greater than 0.057096 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.471097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.471102 12.819332 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.672939562997840 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8068 % Double Excitation Contribution : 5.1932 % ||T1||/||T2|| : 4.2727 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 | | -0.596358 | | 2 3 | 2 1 | 81 | | 0.313207 | | 3 2 | 1 1 | 49 | | 0.596358 | | 3 2 | 2 1 | 50 | | -0.313207 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.051995 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.051995 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.051995 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.051995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.194738 Printed all double excitations greater than 0.045577 ******************************************************************************* -------------------------- 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= 0.680844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4434979655 12.0681935352 2 0.4634804126 12.6119435819 3 0.6783893187 18.4599123951 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.700543394249181 @@ 4 2 -112.680560947102748 @@ 4 3 -112.465652041035540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6886 % Double Excitation Contribution (+/-): 0.2009 % / 1.1104 % ||T1||/||T2|| : 8.6750 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 | | 0.599672 | | 2 3 | 2 1 | 81 | | -0.323139 | | 3 2 | 1 1 | 49 | | 0.599672 | | 3 2 | 2 1 | 50 | | -0.323139 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.025476 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.025476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.198684 Printed all double excitations greater than 0.022903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6890 % Double Excitation Contribution (+/-): 0.2346 % / 2.0763 % ||T1||/||T2|| : 6.5017 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 | | -0.605613 | | 2 3 | 2 1 | 81 | | 0.316163 | | 3 2 | 1 1 | 49 | | 0.605613 | | 3 2 | 2 1 | 50 | | -0.316163 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.054924 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.034839 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.034839 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.031951 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.031951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.197676 Printed all double excitations greater than 0.030404 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5685 % Double Excitation Contribution (+/-): 0.4013 % / 2.0302 % ||T1||/||T2|| : 6.3346 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 | | 0.324691 | | 2 3 | 2 1 | 81 | | 0.607942 | | 3 2 | 1 1 | 49 | | 0.324692 | | 3 2 | 2 1 | 50 | | 0.607944 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.036451 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.036451 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.031896 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.031896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197554 Printed all double excitations greater than 0.031187 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= 0.678389 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.443496 12.068144 2 0.463480 12.611932 3 0.678391 18.459953 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.465650540810884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6886 % Double Excitation Contribution (+/-): 0.2009 % / 1.1104 % ||T1||/||T2|| : 8.6750 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 | | 0.599671 | | 2 3 | 2 1 | 81 | | -0.323142 | | 3 2 | 1 1 | 49 | | 0.599671 | | 3 2 | 2 1 | 50 | | -0.323142 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.025476 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.025476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.198684 Printed all double excitations greater than 0.022903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6890 % Double Excitation Contribution (+/-): 0.2346 % / 2.0763 % ||T1||/||T2|| : 6.5017 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 | | -0.605613 | | 2 3 | 2 1 | 81 | | 0.316163 | | 3 2 | 1 1 | 49 | | 0.605613 | | 3 2 | 2 1 | 50 | | -0.316163 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.054924 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.034839 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.034839 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.031951 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.031951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.197676 Printed all double excitations greater than 0.030404 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5691 % Double Excitation Contribution (+/-): 0.4012 % / 2.0297 % ||T1||/||T2|| : 6.3354 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 | | 0.324694 | | 2 3 | 2 1 | 81 | | 0.607942 | | 3 2 | 1 1 | 49 | | 0.324695 | | 3 2 | 2 1 | 50 | | 0.607944 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.036449 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.036450 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.031891 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.031891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197554 Printed all double excitations greater than 0.031183 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= 0.463480 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.443676 12.073033 2 0.463966 12.625157 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= 0.463966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.443676 12.073041 2 0.463966 12.625159 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.680075302381766 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7094 % Double Excitation Contribution (+/-): 0.1987 % / 1.0919 % ||T1||/||T2|| : 8.7455 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 | | 0.599682 | | 2 3 | 2 1 | 81 | | -0.323350 | | 3 2 | 1 1 | 49 | | 0.599682 | | 3 2 | 2 1 | 50 | | -0.323350 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.025077 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.025077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.198705 Printed all double excitations greater than 0.022721 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7424 % Double Excitation Contribution (+/-): 0.2315 % / 2.0261 % ||T1||/||T2|| : 6.5798 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 | | -0.605689 | | 2 3 | 2 1 | 81 | | 0.316518 | | 3 2 | 1 1 | 49 | | 0.605689 | | 3 2 | 2 1 | 50 | | -0.316518 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.053548 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.034183 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.034183 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.031506 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.031506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.197729 Printed all double excitations greater than 0.030051 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.443676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.443693 12.073503 Converged root to diff. -0.000017 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.700348264375904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7108 % Double Excitation Contribution (+/-): 0.1985 % / 1.0907 % ||T1||/||T2|| : 8.7503 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 | | 0.599684 | | 2 3 | 2 1 | 81 | | -0.323365 | | 3 2 | 1 1 | 49 | | 0.599684 | | 3 2 | 2 1 | 50 | | -0.323365 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.025052 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.025052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.198707 Printed all double excitations greater than 0.022708 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.7589252465 Total MP2 energy: -113.1240456558 Total CC2 energy: -113.1286061201 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4682240 | 12.74102 | 102763.285 | 95.92 | | ^1A1 | 2 | 0.4909327 | 13.35896 | 107747.278 | 96.86 | | ^1A1 | 3 | 0.5055468 | 13.75663 | 110954.706 | 96.88 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4190172 | 11.40204 | 91963.648 | 99.22 | | ^3A1 | 2 | 0.4388371 | 11.94136 | 96313.603 | 99.06 | | ^3A1 | 3 | 0.4517969 | 12.29402 | 99157.948 | 99.13 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3654767 | 9.94513 | 80212.859 | 96.36 | | ^1B1 | 2 | 0.5264437 | 14.32526 | 115541.033 | 96.34 | | ^1B1 | 3 | 0.5668406 | 15.42452 | 124407.123 | 94.24 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2764267 | 7.52195 | 60668.651 | 99.36 | | ^3B1 | 2 | 0.5105430 | 13.89258 | 112051.231 | 98.85 | | ^3B1 | 3 | 0.5169159 | 14.06600 | 113449.925 | 98.46 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3654767 | 9.94513 | 80212.859 | 96.36 | | ^1B2 | 2 | 0.5264437 | 14.32526 | 115541.033 | 96.34 | | ^1B2 | 3 | 0.5668406 | 15.42452 | 124407.123 | 94.24 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2764267 | 7.52195 | 60668.651 | 99.36 | | ^3B2 | 2 | 0.5105430 | 13.89258 | 112051.231 | 98.85 | | ^3B2 | 3 | 0.5169159 | 14.06600 | 113449.925 | 98.46 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4802754 | 13.06896 | 105408.266 | 96.82 | | ^1A2 | 2 | 0.4909324 | 13.35895 | 107747.201 | 96.32 | | ^1A2 | 3 | 0.6883275 | 18.73034 | 151070.426 | 95.43 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4517967 | 12.29401 | 99157.915 | 99.13 | | ^3A2 | 2 | 0.4796601 | 13.05221 | 105273.218 | 98.90 | | ^3A2 | 3 | 0.6845617 | 18.62787 | 150243.925 | 98.54 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.6603821358 2 ^1A1 -112.6376733950 3 ^1A1 -112.6230592789 1 ^3A1 -112.7095889038 2 ^3A1 -112.6897690506 3 ^3A1 -112.6768092601 1 ^1B1 -112.7631294408 2 ^1B1 -112.6021624315 3 ^1B1 -112.5617655525 1 ^3B1 -112.8521794042 2 ^3B1 -112.6180631411 3 ^3B1 -112.6116902228 1 ^1B2 -112.7631294408 2 ^1B2 -112.6021624315 3 ^1B2 -112.5617655525 1 ^3B2 -112.8521794042 2 ^3B2 -112.6180631411 3 ^3B2 -112.6116902228 1 ^1A2 -112.6483307169 2 ^1A2 -112.6376737439 3 ^1A2 -112.4402786068 1 ^3A2 -112.6768094101 2 ^3A2 -112.6489460416 3 ^3A2 -112.4440444204 Total SCF energy: -112.7589252465 Total RSTAR energy: -113.1286061201 Total CCSD energy: -113.1278514837 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4676720 | 12.72600 | 102642.131 | 94.14 | | ^1A1 | 2 | 0.4773484 | 12.98931 | 104765.870 | 94.54 | | ^1A1 | 3 | 0.5031121 | 13.69038 | 110420.351 | 95.12 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4090248 | 11.13013 | 89770.562 | 99.07 | | ^3A1 | 2 | 0.4388937 | 11.94291 | 96326.042 | 98.75 | | ^3A1 | 3 | 0.4432311 | 12.06093 | 97277.992 | 98.94 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3625914 | 9.86661 | 79579.618 | 94.63 | | ^1B1 | 2 | 0.5257743 | 14.30705 | 115394.130 | 94.83 | | ^1B1 | 3 | 0.5690267 | 15.48400 | 124886.927 | 92.37 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2751017 | 7.48590 | 60377.834 | 99.12 | | ^3B1 | 2 | 0.5096973 | 13.86957 | 111865.615 | 98.57 | | ^3B1 | 3 | 0.5177907 | 14.08980 | 113641.917 | 98.26 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3625914 | 9.86661 | 79579.618 | 94.63 | | ^1B2 | 2 | 0.5257743 | 14.30705 | 115394.130 | 94.83 | | ^1B2 | 3 | 0.5690267 | 15.48400 | 124886.927 | 92.37 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2751017 | 7.48590 | 60377.834 | 99.12 | | ^3B2 | 2 | 0.5096973 | 13.86957 | 111865.615 | 98.57 | | ^3B2 | 3 | 0.5177907 | 14.08980 | 113641.917 | 98.26 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4724782 | 12.85679 | 103696.987 | 95.76 | | ^1A2 | 2 | 0.4773489 | 12.98933 | 104765.983 | 93.51 | | ^1A2 | 3 | 0.6845218 | 18.62678 | 150235.159 | 94.07 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4432294 | 12.06089 | 97277.618 | 98.94 | | ^3A2 | 2 | 0.4662254 | 12.68664 | 102324.651 | 98.25 | | ^3A2 | 3 | 0.6808439 | 18.52670 | 149427.956 | 98.26 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.6601795204 2 ^1A1 -112.6505030528 3 ^1A1 -112.6247393420 1 ^3A1 -112.7188267019 2 ^3A1 -112.6889577397 3 ^3A1 -112.6846203361 1 ^1B1 -112.7652600623 2 ^1B1 -112.6020771354 3 ^1B1 -112.5588247686 1 ^3B1 -112.8527498271 2 ^3B1 -112.6181542315 3 ^3B1 -112.6100608064 1 ^1B2 -112.7652600623 2 ^1B2 -112.6020771354 3 ^1B2 -112.5588247686 1 ^3B2 -112.8527498271 2 ^3B2 -112.6181542315 3 ^3B2 -112.6100608064 1 ^1A2 -112.6553732425 2 ^1A2 -112.6505025356 3 ^1A2 -112.4433297271 1 ^3A2 -112.6846220408 2 ^3A2 -112.6616260647 3 ^3A2 -112.4470076118 Total SCF energy: -112.7589252465 Total RSTAR energy: -113.1278514837 Total CC3 energy: -113.1440413597 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4608105 | 12.53929 | 101136.204 | 92.67 | | ^1A1 | 2 | 0.4750733 | 12.92740 | 104266.527 | 93.23 | | ^1A1 | 3 | 0.4976271 | 13.54112 | 109216.531 | 94.09 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4105608 | 11.17193 | 90107.688 | 98.87 | | ^3A1 | 2 | 0.4328887 | 11.77950 | 95008.080 | 98.44 | | ^3A1 | 3 | 0.4436930 | 12.07350 | 97379.364 | 98.71 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3591903 | 9.77407 | 78833.164 | 93.39 | | ^1B1 | 2 | 0.5199798 | 14.14937 | 114122.381 | 93.44 | | ^1B1 | 3 | 0.5638231 | 15.34241 | 123744.874 | 88.45 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2733892 | 7.43930 | 60001.990 | 98.92 | | ^3B1 | 2 | 0.5043195 | 13.72323 | 110685.334 | 98.20 | | ^3B1 | 3 | 0.5158712 | 14.03757 | 113220.649 | 97.49 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3591903 | 9.77407 | 78833.164 | 93.39 | | ^1B2 | 2 | 0.5199798 | 14.14937 | 114122.381 | 93.44 | | ^1B2 | 3 | 0.5638231 | 15.34241 | 123744.874 | 88.45 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2733892 | 7.43930 | 60001.990 | 98.92 | | ^3B2 | 2 | 0.5043195 | 13.72323 | 110685.334 | 98.20 | | ^3B2 | 3 | 0.5158712 | 14.03757 | 113220.649 | 97.49 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4711018 | 12.81933 | 103394.892 | 94.81 | | ^1A2 | 2 | 0.4750734 | 12.92740 | 104266.551 | 91.85 | | ^1A2 | 3 | 0.6814116 | 18.54215 | 149552.554 | 91.53 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4436931 | 12.07350 | 97379.378 | 98.71 | | ^3A2 | 2 | 0.4639661 | 12.62516 | 101828.778 | 97.74 | | ^3A2 | 3 | 0.6783908 | 18.45995 | 148889.574 | 97.57 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.6832309048 2 ^1A1 -112.6689681015 3 ^1A1 -112.6464142267 1 ^3A1 -112.7334805198 2 ^3A1 -112.7111526902 3 ^3A1 -112.7003483269 1 ^1B1 -112.7848510314 2 ^1B1 -112.6240615281 3 ^1B1 -112.5802182246 1 ^3B1 -112.8706521769 2 ^3B1 -112.6397218668 3 ^3B1 -112.6281701223 1 ^1B2 -112.7848510314 2 ^1B2 -112.6240615281 3 ^1B2 -112.5802182246 1 ^3B2 -112.8706521769 2 ^3B2 -112.6397218668 3 ^3B2 -112.6281701223 1 ^1A2 -112.6729395630 2 ^1A2 -112.6689679944 3 ^1A2 -112.4626297807 1 ^3A2 -112.7003482644 2 ^3A2 -112.6800753024 3 ^3A2 -112.4656505408 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 39285.243 10021.972 Date and time (Linux) : Wed Jan 22 18:04:16 2020 Host name : nazare053.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 10 hours 54 minutes 52 seconds Total wall time used in DALTON: 2 hours 47 minutes 4 seconds Date and time (Linux) : Wed Jan 22 18:04:16 2020 Host name : nazare053.cluster