************************************************************************ *************** 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) : Thu Jan 23 20:25:05 2020 Host name : nazare091.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 1.400 ******************************************************************* *********** 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: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 7.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 7 : "/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: D(oo,h) Symmetry Independent Centres ---------------------------- 7 : 0.00000000 0.00000000 0.70000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- N _1 14.003074 N _2 14.003074 Total mass: 28.006148 amu Natural abundance: 99.261 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- N 2 7.0000 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 N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.7000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 N z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 N x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 N y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 N z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 N x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 N y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- N _1 N _2 ------ ------ N _1: 0.000000 N _2: 0.740848 0.000000 Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 0.740848 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.842835 0.000000 1.000000 0.000000 IC 3.842835 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 131512.03 MHz ( 4.386769 cm-1) @ Nuclear repulsion energy : 35.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N s 7 + 8 5 N s 9 + 10 6 N pz 15 - 16 7 N pz 21 - 22 8 N pz 27 - 28 9 N pz 33 - 34 10 N dxx 35 + 36 11 N dyy 41 + 42 12 N dzz 45 + 46 13 N dxx 47 + 48 14 N dyy 53 + 54 15 N dzz 57 + 58 16 N dxx 59 + 60 17 N dyy 65 + 66 18 N dzz 69 + 70 19 N fxxz 75 - 76 20 N fyyz 85 - 86 21 N fzzz 89 - 90 22 N fxxz 95 - 96 23 N fyyz 105 - 106 24 N fzzz 109 - 110 25 N g500 111 + 112 26 N g500 117 + 118 27 N g500 121 + 122 28 N g500 131 + 132 29 N g500 135 + 136 30 N g500 139 + 140 Symmetry B3u( 2) 31 N px 11 + 12 32 N px 17 + 18 33 N px 23 + 24 34 N px 29 + 30 35 N dxz 39 - 40 36 N dxz 51 - 52 37 N dxz 63 - 64 38 N fxxx 71 + 72 39 N fxyy 77 + 78 40 N fxzz 81 + 82 41 N fxxx 91 + 92 42 N fxyy 97 + 98 43 N fxzz 101 + 102 44 N g500 115 - 116 45 N g500 125 - 126 46 N g500 129 - 130 Symmetry B2u( 3) 47 N py 13 + 14 48 N py 19 + 20 49 N py 25 + 26 50 N py 31 + 32 51 N dyz 43 - 44 52 N dyz 55 - 56 53 N dyz 67 - 68 54 N fxxy 73 + 74 55 N fyyy 83 + 84 56 N fyzz 87 + 88 57 N fxxy 93 + 94 58 N fyyy 103 + 104 59 N fyzz 107 + 108 60 N g500 119 - 120 61 N g500 133 - 134 62 N g500 137 - 138 Symmetry B1g( 4) 63 N dxy 37 + 38 64 N dxy 49 + 50 65 N dxy 61 + 62 66 N fxyz 79 - 80 67 N fxyz 99 - 100 68 N g500 113 + 114 69 N g500 123 + 124 70 N g500 127 + 128 Symmetry B1u( 5) 71 N s 1 - 2 72 N s 3 - 4 73 N s 5 - 6 74 N s 7 - 8 75 N s 9 - 10 76 N pz 15 + 16 77 N pz 21 + 22 78 N pz 27 + 28 79 N pz 33 + 34 80 N dxx 35 - 36 81 N dyy 41 - 42 82 N dzz 45 - 46 83 N dxx 47 - 48 84 N dyy 53 - 54 85 N dzz 57 - 58 86 N dxx 59 - 60 87 N dyy 65 - 66 88 N dzz 69 - 70 89 N fxxz 75 + 76 90 N fyyz 85 + 86 91 N fzzz 89 + 90 92 N fxxz 95 + 96 93 N fyyz 105 + 106 94 N fzzz 109 + 110 95 N g500 111 - 112 96 N g500 117 - 118 97 N g500 121 - 122 98 N g500 131 - 132 99 N g500 135 - 136 100 N g500 139 - 140 Symmetry B2g( 6) 101 N px 11 - 12 102 N px 17 - 18 103 N px 23 - 24 104 N px 29 - 30 105 N dxz 39 + 40 106 N dxz 51 + 52 107 N dxz 63 + 64 108 N fxxx 71 - 72 109 N fxyy 77 - 78 110 N fxzz 81 - 82 111 N fxxx 91 - 92 112 N fxyy 97 - 98 113 N fxzz 101 - 102 114 N g500 115 + 116 115 N g500 125 + 126 116 N g500 129 + 130 Symmetry B3g( 7) 117 N py 13 - 14 118 N py 19 - 20 119 N py 25 - 26 120 N py 31 - 32 121 N dyz 43 + 44 122 N dyz 55 + 56 123 N dyz 67 + 68 124 N fxxy 73 - 74 125 N fyyy 83 - 84 126 N fyzz 87 - 88 127 N fxxy 93 - 94 128 N fyyy 103 - 104 129 N fyzz 107 - 108 130 N g500 119 + 120 131 N g500 133 + 134 132 N g500 137 + 138 Symmetry Au ( 8) 133 N dxy 37 - 38 134 N dxy 49 - 50 135 N dxy 61 - 62 136 N fxyz 79 + 80 137 N fxyz 99 + 100 138 N g500 113 - 114 139 N g500 123 - 124 140 N g500 127 - 128 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(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 -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% ) HERMIT - Megabytes written: 71.348 Time used in TWOINT is 2.25 seconds Total CPU time used in HERMIT: 2.43 seconds Total wall time used in HERMIT: 0.62 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -15.872666 -1.439216 -0.347950 Huckel EHT eigenvalues for symmetry : 2 -0.730317 Huckel EHT eigenvalues for symmetry : 3 -0.730317 Huckel EHT eigenvalues for symmetry : 5 -15.739831 -0.777219 -0.100718 Huckel EHT eigenvalues for symmetry : 6 -0.287083 Huckel EHT eigenvalues for symmetry : 7 -0.287083 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 23 20:25:05 2020 Host name : nazare091.cluster Title lines from ".mol" input file: N2/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 EHT " 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 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 140 | 30 16 16 8 30 16 16 8 @ Number of basis functions 140 | 30 16 16 8 30 16 16 8 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.22 seconds WALL time used in FORMSUP is 0.19 seconds @ 1 -107.301220122 5.55D+00 -1.07D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.973155 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.085543779 1.52D+00 -7.84D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.933166 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -108.146808744 2.08D-01 -6.13D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.950392 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -108.150202426 5.18D-02 -3.39D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.950289 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.150453881 5.36D-03 -2.51D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.950505 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -108.150457041 6.20D-04 -3.16D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.950513 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.150457080 7.71D-05 -3.88D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.950514 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -108.150457080 1.12D-05 -6.70D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.950514 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -108.150457080 9.17D-07 -9.32D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.150457080499 9.17D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 3 1 1 0 2 0 0 0 Sym Hartree-Fock orbital energies 1 Ag -15.59238279 -1.66717404 -0.66097795 0.30094545 0.38895816 0.78281555 1.07139085 1.21750973 1.70650876 2.54403887 2.60565201 3.04851891 3.17548039 3.53446839 5.14995713 6.60130363 6.72306051 7.37457729 7.83058578 8.73214067 9.14398724 9.86568831 9.97232398 2 B3u -0.83818174 0.31570892 1.13902999 1.25718301 2.45658818 2.75063360 3.07443062 4.11597930 7.02898673 7.12014924 8.64466055 8.65016739 8.92712919 11.35085213 14.32937894 26.45283847 3 B2u -0.83818174 0.31570892 1.13902999 1.25718301 2.45658818 2.75063360 3.07443062 4.11597930 7.02898673 7.12014924 8.64466055 8.65016739 8.92712919 11.35085213 14.32937894 26.45283847 4 B1g 0.78281555 2.54403887 3.17548039 6.72306051 7.37457729 8.73214067 9.97232398 10.25749429 5 B1u -15.52765545 -0.64364482 0.27728479 0.62124789 0.99645010 1.17811143 1.45516829 2.11334791 2.70737855 2.89232693 3.61782556 3.83447377 4.43750201 4.47544210 6.46244725 7.56527786 7.80444473 7.86838386 8.27928338 9.94239414 9.97666514 13.12454785 6 B2g 0.30533356 0.65878286 1.39470570 2.04461549 3.12039805 3.14084282 3.67945060 5.73055823 8.34482177 8.48829950 8.90113472 10.03681791 10.73507805 14.87032946 18.98127422 28.61907431 7 B3g 0.30533356 0.65878286 1.39470570 2.04461549 3.12039805 3.14084282 3.67945060 5.73055823 8.34482177 8.48829950 8.90113472 10.03681791 10.73507805 14.87032946 18.98127422 28.61907431 8 Au 1.17811143 2.89232693 4.43750201 7.80444473 7.86838386 9.97666514 13.35690874 14.91786836 E(LUMO) : 0.27728479 au (symmetry 5) - E(HOMO) : -0.64364482 au (symmetry 5) ------------------------------------------ gap : 0.92092961 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.508 0.259 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.150457080499 @ Nuclear repulsion: 35.000000000000 @ Electronic energy: -143.150457080499 @ Final gradient norm: 0.000000916627 Date and time (Linux) : Thu Jan 23 20:25:06 2020 Host name : nazare091.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 23Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7070 -0.0197 0.0015 -0.0917 0.0160 -0.0000 0.1068 2 N :s 0.0196 0.8191 0.1239 -0.1523 -0.0253 -0.0000 0.7334 3 N :s 0.0028 -0.0257 -0.0130 0.7505 -0.7645 -0.0000 -2.4403 4 N :s -0.0056 -0.2260 0.1306 -0.0710 -0.5597 0.0000 -0.8492 5 N :s -0.0057 -0.1991 0.2425 -2.9931 0.9676 0.0000 2.5337 6 N :pz -0.0209 -0.6087 0.8174 0.2292 0.1552 0.0000 -0.2403 7 N :pz 0.0046 0.0342 -0.0215 -0.1582 -0.1925 -0.0000 0.2355 8 N :pz 0.0101 0.2544 -0.1994 0.7026 0.5206 -0.0000 -1.5466 9 N :pz 0.0051 0.1395 -0.1032 -0.3499 -2.6356 -0.0000 -2.4889 10 N :dxx -0.0013 -0.0030 0.0041 0.0307 -0.0096 -0.0837 -0.0521 11 N :dyy -0.0013 -0.0030 0.0041 0.0307 -0.0096 0.0837 -0.0521 12 N :dzz 0.0026 0.0144 -0.0143 0.0230 -0.0010 0.0000 0.0082 13 N :dxx 0.0001 -0.0041 0.0020 0.0567 -0.0319 0.3686 -0.1235 14 N :dyy 0.0001 -0.0041 0.0020 0.0567 -0.0319 -0.3686 -0.1235 15 N :dzz -0.0096 -0.0120 0.0198 0.0884 -0.0718 -0.0000 -0.1491 16 N :dxx -0.0002 -0.0013 -0.0082 0.5399 -0.3802 -0.3079 -1.1816 17 N :dyy -0.0002 -0.0013 -0.0082 0.5399 -0.3802 0.3079 -1.1816 18 N :dzz -0.0004 0.0008 -0.0114 0.6921 0.2577 0.0000 0.8991 19 N :fxxz 0.0005 0.0005 -0.0027 -0.0090 -0.0102 0.0025 -0.0035 20 N :fyyz 0.0005 0.0005 -0.0027 -0.0090 -0.0102 -0.0025 -0.0035 21 N :fzzz -0.0001 -0.0021 0.0011 -0.0087 -0.0074 0.0000 -0.0110 22 N :fxxz -0.0000 -0.0070 0.0048 -0.0894 -0.0862 0.0004 0.0905 23 N :fyyz -0.0000 -0.0070 0.0048 -0.0894 -0.0862 -0.0004 0.0905 24 N :fzzz 0.0005 -0.0069 0.0046 -0.1033 -0.1771 0.0000 -0.1706 25 N :g500 -0.0001 -0.0000 0.0001 0.0092 -0.0066 -0.0353 -0.0219 26 N :g500 -0.0003 -0.0000 0.0002 0.0183 -0.0132 0.0000 -0.0438 27 N :g500 0.0006 0.0021 -0.0022 0.0146 -0.0021 -0.0390 -0.0142 28 N :g500 -0.0001 -0.0000 0.0001 0.0092 -0.0066 0.0353 -0.0219 29 N :g500 0.0006 0.0021 -0.0022 0.0146 -0.0021 0.0390 -0.0142 30 N :g500 0.0008 0.0025 -0.0033 0.0071 0.0075 0.0000 0.0200 Orbital 8 9 10 11 12 13 1 N :s 0.1874 -0.0824 -0.0000 0.1333 0.3447 0.0000 2 N :s 1.0885 -0.2900 -0.0000 0.1671 0.8057 0.0000 3 N :s -0.9520 1.9550 0.0000 -5.1777 -2.7672 -0.0000 4 N :s 4.0772 8.7303 -0.0000 7.0130 6.6837 0.0000 5 N :s 2.4612 -0.8276 -0.0000 2.0728 2.1344 0.0000 6 N :pz 0.5116 -0.2652 -0.0000 0.2787 -0.3439 0.0000 7 N :pz -0.4281 -6.1290 0.0000 -2.7521 0.4323 0.0000 8 N :pz 2.0010 25.7908 0.0000 9.4780 -2.1982 -0.0000 9 N :pz 1.0998 1.3477 0.0000 -1.6007 0.6852 0.0000 10 N :dxx -0.0517 0.0202 0.1743 -0.0751 -0.1323 -0.0824 11 N :dyy -0.0517 0.0202 -0.1743 -0.0751 -0.1323 0.0824 12 N :dzz -0.0602 0.0686 -0.0000 -0.0165 -0.1189 0.0000 13 N :dxx -0.1199 -0.0821 -1.1559 -0.3324 -0.2903 0.6452 14 N :dyy -0.1199 -0.0821 1.1559 -0.3324 -0.2903 -0.6452 15 N :dzz -0.2300 -0.6721 0.0000 -0.7673 -0.4367 -0.0000 16 N :dxx -0.6537 0.7693 0.2565 -1.1195 -0.9068 -0.1142 17 N :dyy -0.6537 0.7693 -0.2565 -1.1195 -0.9068 0.1142 18 N :dzz -2.3812 -4.4569 -0.0000 -0.6861 -1.6947 -0.0000 19 N :fxxz 0.0079 -0.0837 -0.0081 -0.0695 0.0473 -0.0403 20 N :fyyz 0.0079 -0.0837 0.0081 -0.0695 0.0473 0.0403 21 N :fzzz 0.0280 0.0241 -0.0000 -0.0214 0.0653 0.0000 22 N :fxxz -0.0859 -2.3364 0.1301 -1.0935 0.3882 0.3732 23 N :fyyz -0.0859 -2.3364 -0.1301 -1.0935 0.3882 -0.3732 24 N :fzzz 0.1096 -1.7662 0.0000 -1.4596 0.7182 0.0000 25 N :g500 -0.0155 0.0056 0.0882 -0.0456 -0.0389 -0.0338 26 N :g500 -0.0310 0.0111 0.0000 -0.0912 -0.0777 0.0000 27 N :g500 -0.0300 0.0420 0.0974 -0.0159 -0.0756 -0.0467 28 N :g500 -0.0155 0.0056 -0.0882 -0.0456 -0.0389 0.0338 29 N :g500 -0.0300 0.0420 -0.0974 -0.0159 -0.0756 0.0467 30 N :g500 -0.0339 -0.0377 -0.0000 0.0196 -0.0609 0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.7501 -0.2361 0.2084 0.6406 -0.0000 0.0631 -0.5958 2 N :px -0.0200 0.6274 0.6836 1.8654 0.0000 0.0409 2.0879 3 N :px -0.1214 -2.7318 -4.0011 -7.1726 -0.0000 -3.0606 -8.1119 4 N :px -0.1205 1.0260 0.5289 0.5838 0.0000 0.3025 0.6905 5 N :dxz -0.0192 0.0028 -0.1585 0.0654 -0.0000 -0.2445 0.0452 6 N :dxz -0.0253 0.0299 0.7827 -0.5394 0.0000 2.2327 -0.3097 7 N :dxz -0.0213 -0.0020 -1.2230 0.6731 -0.0000 -1.3589 0.4603 8 N :fxxx -0.0005 0.0182 0.0203 0.0441 0.0141 0.0205 0.0695 9 N :fxyy -0.0005 0.0182 0.0203 0.0441 -0.0422 0.0205 0.0695 10 N :fxzz 0.0052 0.0146 0.0176 0.0484 0.0000 0.0049 0.0762 11 N :fxxx 0.0010 0.3000 0.3533 0.8537 -0.1242 0.2113 1.2624 12 N :fxyy 0.0010 0.3000 0.3533 0.8537 0.3726 0.2113 1.2624 13 N :fxzz 0.0053 0.2997 0.5723 0.7278 0.0000 1.0523 0.8414 14 N :g500 -0.0006 -0.0013 -0.0631 0.0379 -0.0024 -0.1306 0.0150 15 N :g500 -0.0006 -0.0013 -0.0631 0.0379 0.0072 -0.1306 0.0150 16 N :g500 -0.0020 0.0014 -0.0976 0.0673 -0.0000 -0.2512 0.0567 Orbital 8 9 10 11 1 N :px 0.3271 -0.9914 0.0000 1.7756 2 N :px 1.2709 0.6371 -0.0000 0.6443 3 N :px -0.1684 4.3775 -0.0000 -3.0502 4 N :px -0.1299 -0.0340 -0.0000 -0.3355 5 N :dxz 0.0672 1.2885 0.0000 -0.1426 6 N :dxz -0.1081 -6.3730 -0.0000 -1.0928 7 N :dxz 0.8983 0.9595 0.0000 0.5123 8 N :fxxx -0.0037 -0.0131 -0.0348 -0.1449 9 N :fxyy -0.0037 -0.0131 0.1045 -0.1449 10 N :fxzz 0.0338 -0.0469 -0.0000 0.2693 11 N :fxxx 0.2286 -0.4749 0.0353 0.4623 12 N :fxyy 0.2286 -0.4749 -0.1060 0.4623 13 N :fxzz -1.0910 -1.0223 0.0000 -0.2659 14 N :g500 0.0334 0.5103 0.1152 0.0887 15 N :g500 0.0334 0.5103 -0.3456 0.0887 16 N :g500 0.1276 0.9770 0.0000 0.2963 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.7501 -0.2361 0.2084 0.6406 0.0000 0.0631 -0.5958 2 N :py -0.0200 0.6274 0.6836 1.8654 -0.0000 0.0409 2.0879 3 N :py -0.1214 -2.7318 -4.0011 -7.1726 -0.0000 -3.0606 -8.1119 4 N :py -0.1205 1.0260 0.5289 0.5838 -0.0000 0.3025 0.6905 5 N :dyz -0.0192 0.0028 -0.1585 0.0654 0.0000 -0.2445 0.0452 6 N :dyz -0.0253 0.0299 0.7827 -0.5394 0.0000 2.2327 -0.3097 7 N :dyz -0.0213 -0.0020 -1.2230 0.6731 -0.0000 -1.3589 0.4603 8 N :fxxy -0.0005 0.0182 0.0203 0.0441 -0.0422 0.0205 0.0695 9 N :fyyy -0.0005 0.0182 0.0203 0.0441 0.0141 0.0205 0.0695 10 N :fyzz 0.0052 0.0146 0.0176 0.0484 0.0000 0.0049 0.0762 11 N :fxxy 0.0010 0.3000 0.3533 0.8537 0.3726 0.2113 1.2624 12 N :fyyy 0.0010 0.3000 0.3533 0.8537 -0.1242 0.2113 1.2624 13 N :fyzz 0.0053 0.2997 0.5723 0.7278 0.0000 1.0523 0.8414 14 N :g500 -0.0006 -0.0013 -0.0631 0.0379 0.0072 -0.1306 0.0150 15 N :g500 -0.0006 -0.0013 -0.0631 0.0379 -0.0024 -0.1306 0.0150 16 N :g500 -0.0020 0.0014 -0.0976 0.0673 -0.0000 -0.2512 0.0567 Orbital 8 9 10 11 1 N :py 0.3271 -0.9914 -0.0000 1.7756 2 N :py 1.2709 0.6371 0.0000 0.6443 3 N :py -0.1684 4.3775 -0.0000 -3.0502 4 N :py -0.1299 -0.0340 0.0000 -0.3355 5 N :dyz 0.0672 1.2885 -0.0000 -0.1426 6 N :dyz -0.1081 -6.3730 0.0000 -1.0928 7 N :dyz 0.8983 0.9595 -0.0000 0.5123 8 N :fxxy -0.0037 -0.0131 0.1045 -0.1449 9 N :fyyy -0.0037 -0.0131 -0.0348 -0.1449 10 N :fyzz 0.0338 -0.0469 -0.0000 0.2693 11 N :fxxy 0.2286 -0.4749 -0.1060 0.4623 12 N :fyyy 0.2286 -0.4749 0.0353 0.4623 13 N :fyzz -1.0910 -1.0223 0.0000 -0.2659 14 N :g500 0.0334 0.5103 -0.3456 0.0887 15 N :g500 0.0334 0.5103 0.1152 0.0887 16 N :g500 0.1276 0.9770 -0.0000 0.2963 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1673 -0.3486 -0.1648 -0.0000 1.7186 0.9301 1.8470 2 N :dxy -0.7371 2.3117 1.2904 0.0000 -7.3859 -4.1544 -6.4315 3 N :dxy 0.6158 -0.5131 -0.2284 0.0000 0.5736 0.2912 0.4067 4 N :fxyz -0.0049 0.0163 -0.0805 -0.0000 -0.2783 0.7418 -0.0483 5 N :fxyz -0.0009 -0.2602 0.7465 0.0000 0.0437 -0.5349 0.1494 6 N :g500 0.0705 -0.1764 -0.0675 -0.1828 0.7162 0.3625 0.7630 7 N :g500 0.0705 -0.1764 -0.0675 0.1828 0.7162 0.3625 0.7630 8 N :g500 0.0779 -0.1947 -0.0933 -0.0000 0.9811 0.7246 0.2072 Orbital 8 1 N :dxy -1.7277 2 N :dxy 11.6049 3 N :dxy -0.5711 4 N :fxyz -0.0200 6 N :g500 -1.3169 7 N :g500 -1.3169 8 N :g500 -1.2664 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7108 -0.0032 0.0399 0.0899 -0.0530 -0.0000 -0.1594 2 N :s 0.0128 0.5581 0.3584 0.2290 0.1087 0.0000 -0.8056 3 N :s 0.0009 0.0076 0.9432 -2.9459 -3.3492 0.0000 5.1072 4 N :s 0.0049 -0.0263 15.4381 -25.1842 -47.4172 0.0000 30.7304 5 N :s -0.0067 -0.0914 22.5271 64.0406 -12.9506 -0.0000 -57.5534 6 N :pz -0.0121 0.3931 0.1570 -0.1623 0.0990 0.0000 -0.2855 7 N :pz 0.0100 -0.0148 0.1780 -2.2371 -1.1075 0.0000 4.2354 8 N :pz -0.0108 0.0067 -11.7811 19.5395 35.9372 -0.0000 -31.9809 9 N :pz 0.0032 0.0306 -6.7528 -12.6211 4.7102 0.0000 10.3531 10 N :dxx -0.0012 0.0016 -0.0124 -0.0231 0.0268 -0.0560 0.0440 11 N :dyy -0.0012 0.0016 -0.0124 -0.0231 0.0268 0.0560 0.0440 12 N :dzz 0.0005 0.0008 -0.0260 -0.0770 0.0331 0.0000 0.1280 13 N :dxx -0.0002 0.0016 -0.0497 -0.2570 0.0532 0.1684 0.5005 14 N :dyy -0.0002 0.0016 -0.0497 -0.2570 0.0532 -0.1684 0.5005 15 N :dzz -0.0064 0.0102 0.7267 -0.2896 -1.9278 -0.0000 0.3140 16 N :dxx 0.0009 0.0120 0.0842 -3.4952 -1.3129 -0.9192 5.3855 17 N :dyy 0.0009 0.0120 0.0842 -3.4952 -1.3129 0.9192 5.3855 18 N :dzz 0.0017 0.0016 1.6024 -4.7600 -5.6800 0.0000 6.3768 19 N :fxxz -0.0000 0.0009 0.0201 -0.0075 -0.0503 0.0045 0.0110 20 N :fyyz -0.0000 0.0009 0.0201 -0.0075 -0.0503 -0.0045 0.0110 21 N :fzzz -0.0000 -0.0003 -0.0107 -0.0427 0.0138 0.0000 0.0851 22 N :fxxz 0.0019 0.0006 0.5136 -1.3337 -1.6948 0.2154 2.3869 23 N :fyyz 0.0019 0.0006 0.5136 -1.3337 -1.6948 -0.2154 2.3869 24 N :fzzz 0.0019 -0.0003 0.3873 -1.2334 -1.3426 0.0000 2.2529 25 N :g500 -0.0002 0.0004 -0.0036 0.0021 0.0099 -0.0217 -0.0039 26 N :g500 -0.0003 0.0007 -0.0072 0.0041 0.0198 0.0000 -0.0078 27 N :g500 0.0003 -0.0004 -0.0242 -0.0896 0.0296 -0.0496 0.1702 28 N :g500 -0.0002 0.0004 -0.0036 0.0021 0.0099 0.0217 -0.0039 29 N :g500 0.0003 -0.0004 -0.0242 -0.0896 0.0296 0.0496 0.1702 30 N :g500 0.0005 -0.0005 -0.0183 -0.0622 0.0240 0.0000 0.1163 Orbital 8 9 10 11 12 1 N :s 0.1917 -0.1751 -0.0000 -0.0408 -0.3454 2 N :s 1.2551 -0.5929 -0.0000 -0.2123 -0.6640 3 N :s 2.9500 10.4266 -0.0000 6.9059 2.6964 4 N :s 66.3529 54.2668 -0.0000 -22.0971 -54.8043 5 N :s 25.5201 -39.3515 0.0000 5.9570 -36.4716 6 N :pz -0.0060 1.0093 -0.0000 0.0443 -0.5790 7 N :pz 0.3339 8.4512 -0.0000 -2.0313 4.8479 8 N :pz -47.5724 -69.5035 0.0000 7.5720 20.6780 9 N :pz -6.4613 5.5584 -0.0000 -1.1541 7.4253 10 N :dxx -0.0498 0.0269 0.0676 0.0181 0.1578 11 N :dyy -0.0498 0.0269 -0.0676 0.0181 0.1578 12 N :dzz -0.1406 0.2256 -0.0000 0.0055 0.3047 13 N :dxx -0.2782 0.7965 -0.2099 0.0431 1.1726 14 N :dyy -0.2782 0.7965 0.2099 0.0431 1.1726 15 N :dzz 2.9934 1.5926 0.0000 1.5822 -3.8974 16 N :dxx -0.0031 6.6983 0.9311 -0.3927 3.1898 17 N :dyy -0.0031 6.6983 -0.9311 -0.3927 3.1898 18 N :dzz 5.4993 10.3042 -0.0000 -0.4245 -0.5948 19 N :fxxz 0.0785 0.0443 -0.0276 0.0480 -0.1013 20 N :fyyz 0.0785 0.0443 0.0276 0.0480 -0.1013 21 N :fzzz -0.0576 0.1446 -0.0000 -0.0305 0.2008 22 N :fxxz 1.9045 5.2929 -0.8507 1.0844 0.4072 23 N :fyyz 1.9045 5.2929 0.8507 1.0844 0.4072 24 N :fzzz 1.4159 4.8372 -0.0000 -0.4824 0.8483 25 N :g500 -0.0166 -0.0203 0.0337 0.0249 0.0261 26 N :g500 -0.0332 -0.0406 -0.0000 0.0498 0.0523 27 N :g500 -0.1197 0.2735 0.1274 -0.1267 0.3741 28 N :g500 -0.0166 -0.0203 -0.0337 0.0249 0.0261 29 N :g500 -0.1197 0.2735 -0.1274 -0.1267 0.3741 30 N :g500 -0.0922 0.1910 -0.0000 -0.0121 0.2708 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.3224 -0.6048 -0.6134 -0.6427 -0.5465 -0.0000 -0.5889 2 N :px 0.2732 0.5808 0.4709 -4.5546 2.3722 -0.0000 4.5178 3 N :px -0.2745 -0.5075 -13.6623 34.0821 -0.1297 0.0000 -31.8346 4 N :px 2.2723 3.0403 -2.8934 0.3564 2.1581 0.0000 0.1584 5 N :dxz -0.0034 -0.0385 -0.0156 0.1475 -0.1090 0.0000 -0.0254 6 N :dxz -0.0138 -0.0650 1.4457 -3.1992 -0.4776 -0.0000 1.9019 7 N :dxz -0.4820 -1.3290 5.6064 -6.2697 -2.8137 -0.0000 4.9497 8 N :fxxx 0.0074 0.0141 0.0169 -0.1191 0.0570 0.0165 0.1279 9 N :fxyy 0.0074 0.0141 0.0169 -0.1191 0.0570 -0.0494 0.1279 10 N :fxzz 0.0090 0.0212 -0.0871 0.1161 0.1047 0.0000 0.0071 11 N :fxxx 0.1011 0.2014 0.5620 -2.5441 0.6527 -0.2260 2.9583 12 N :fxyy 0.1011 0.2014 0.5620 -2.5441 0.6527 0.6779 2.9583 13 N :fxzz 0.1593 0.3524 -0.1703 -1.5546 1.7227 -0.0000 1.7078 14 N :g500 -0.0038 -0.0135 -0.0261 0.1215 -0.0558 0.0146 -0.0336 15 N :g500 -0.0038 -0.0135 -0.0261 0.1215 -0.0558 -0.0439 -0.0336 16 N :g500 -0.0081 -0.0228 0.0364 0.0187 -0.1116 0.0000 0.0361 Orbital 8 9 10 1 N :px -1.2043 -1.4108 -0.0000 2 N :px -4.0478 -3.5118 -0.0000 3 N :px 3.7706 -0.4569 0.0000 4 N :px -1.1229 -0.2153 0.0000 5 N :dxz 0.2626 -0.7491 0.0000 6 N :dxz 2.8154 8.8321 -0.0000 7 N :dxz 1.9516 1.2969 -0.0000 8 N :fxxx -0.0749 0.0537 0.0823 9 N :fxyy -0.0749 0.0537 -0.2469 10 N :fxzz -0.2247 -0.7076 0.0000 11 N :fxxx -1.0171 -0.3263 -0.1594 12 N :fxyy -1.0171 -0.3263 0.4781 13 N :fxzz -2.2549 -1.4193 -0.0000 14 N :g500 0.1018 -0.8326 0.1896 15 N :g500 0.1018 -0.8326 -0.5689 16 N :g500 0.2108 -0.1233 -0.0000 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.3224 -0.6048 -0.6134 -0.6427 -0.5465 -0.0000 -0.5889 2 N :py 0.2732 0.5808 0.4709 -4.5546 2.3722 0.0000 4.5178 3 N :py -0.2745 -0.5075 -13.6623 34.0821 -0.1297 -0.0000 -31.8346 4 N :py 2.2723 3.0403 -2.8934 0.3564 2.1581 -0.0000 0.1584 5 N :dyz -0.0034 -0.0385 -0.0156 0.1475 -0.1090 0.0000 -0.0254 6 N :dyz -0.0138 -0.0650 1.4457 -3.1992 -0.4776 -0.0000 1.9019 7 N :dyz -0.4820 -1.3290 5.6064 -6.2697 -2.8137 0.0000 4.9497 8 N :fxxy 0.0074 0.0141 0.0169 -0.1191 0.0570 -0.0494 0.1279 9 N :fyyy 0.0074 0.0141 0.0169 -0.1191 0.0570 0.0165 0.1279 10 N :fyzz 0.0090 0.0212 -0.0871 0.1161 0.1047 0.0000 0.0071 11 N :fxxy 0.1011 0.2014 0.5620 -2.5441 0.6527 0.6779 2.9583 12 N :fyyy 0.1011 0.2014 0.5620 -2.5441 0.6527 -0.2260 2.9583 13 N :fyzz 0.1593 0.3524 -0.1703 -1.5546 1.7227 0.0000 1.7078 14 N :g500 -0.0038 -0.0135 -0.0261 0.1215 -0.0558 -0.0439 -0.0336 15 N :g500 -0.0038 -0.0135 -0.0261 0.1215 -0.0558 0.0146 -0.0336 16 N :g500 -0.0081 -0.0228 0.0364 0.0187 -0.1116 0.0000 0.0361 Orbital 8 9 10 1 N :py -1.2043 -1.4108 -0.0000 2 N :py -4.0478 -3.5118 -0.0000 3 N :py 3.7706 -0.4569 0.0000 4 N :py -1.1229 -0.2153 0.0000 5 N :dyz 0.2626 -0.7491 -0.0000 6 N :dyz 2.8154 8.8321 0.0000 7 N :dyz 1.9516 1.2969 -0.0000 8 N :fxxy -0.0749 0.0537 -0.2469 9 N :fyyy -0.0749 0.0537 0.0823 10 N :fyzz -0.2247 -0.7076 -0.0000 11 N :fxxy -1.0171 -0.3263 0.4781 12 N :fyyy -1.0171 -0.3263 -0.1594 13 N :fyzz -2.2549 -1.4193 -0.0000 14 N :g500 0.1018 -0.8326 -0.5689 15 N :g500 0.1018 -0.8326 0.1896 16 N :g500 0.2108 -0.1233 -0.0000 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1121 -0.1351 0.0626 0.0000 -0.4253 0.2201 0.3561 2 N :dxy -0.3367 0.4198 1.4595 -0.0000 -0.1958 2.2144 -4.8218 3 N :dxy 1.8385 -1.8622 0.9328 -0.0000 -1.1222 -0.3569 -0.3989 4 N :fxyz -0.0089 0.0551 -0.0640 0.0000 0.1413 0.1574 1.7792 5 N :fxyz -0.4308 1.7014 -1.9040 0.0000 1.7188 0.7284 1.4661 6 N :g500 0.0434 -0.0675 0.0509 0.2352 -0.0622 -0.3814 0.3655 7 N :g500 0.0434 -0.0675 0.0509 -0.2352 -0.0622 -0.3814 0.3655 8 N :g500 0.0992 -0.2549 0.2090 -0.0000 -0.9656 -0.5731 -0.6661 Orbital 8 1 N :dxy -4.5026 2 N :dxy 22.6378 3 N :dxy -0.8140 4 N :fxyz 0.0613 5 N :fxyz -1.5381 6 N :g500 -2.2678 7 N :g500 -2.2678 8 N :g500 -1.9905 Total CPU time used in SIRIUS : 0.57 seconds Total wall time used in SIRIUS : 0.27 seconds Date and time (Linux) : Thu Jan 23 20:25:06 2020 Host name : nazare091.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 167 Number of t2 amplitudes : 59442 Total number of amplitudes in ccsd : 59609 Iter. 1: Coupled cluster MP2 energy : -108.5734655597250651 Iter. 1: Coupled cluster CC2 energy : -108.5734210472603394 Iter. 2: Coupled cluster CC2 energy : -108.5750258167495303 Iter. 3: Coupled cluster CC2 energy : -108.5751682928350306 Iter. 4: Coupled cluster CC2 energy : -108.5751382113076460 Iter. 5: Coupled cluster CC2 energy : -108.5751369139888567 Iter. 6: Coupled cluster CC2 energy : -108.5751379957231677 Iter. 7: Coupled cluster CC2 energy : -108.5751379479062848 Iter. 8: Coupled cluster CC2 energy : -108.5751379165694317 Iter. 9: Coupled cluster CC2 energy : -108.5751379186471297 CC2 energy converged to within 0.10D-07 is -108.575137918647 Final 2-norm of the CC vector function: 2.05388345D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.1504570805 Total MP2 energy: -108.5734655597 Total CC2 energy: -108.5751379186 +--------------------------------------------+ ! 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: 59609 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.140 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6374005870 17.3445522696 2 0.6465533143 17.5936106480 3 0.7277011896 19.8017566595 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.937737331606584 @@ 1 2 -107.928584604332301 @@ 1 3 -107.847436729074815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7728 % Double Excitation Contribution : 4.2272 % ||T1||/||T2|| : 4.7599 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 | 55 | | 0.747075 | | 1 1 | 2 3 | 56 | | -0.247471 | | 5 5 | 1 2 | 140 | | -0.574652 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.045742 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.046997 | | 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.050372 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.046997 | | 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.050372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.195727 Printed all double excitations greater than 0.041120 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5496 % Double Excitation Contribution : 3.4504 % ||T1||/||T2|| : 5.2898 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 | 55 | | 0.638694 | | 5 5 | 1 2 | 140 | | 0.727192 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.039715 | | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.076372 | | 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.040407 | | 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.049964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.196519 Printed all double excitations greater than 0.037150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5395 % Double Excitation Contribution : 4.4605 % ||T1||/||T2|| : 4.6281 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 | 56 | | 0.929374 | | 5 5 | 1 2 | 140 | | -0.217631 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.071978 | | 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.045404 | | 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.049810 | | 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | -0.054096 | | 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.049810 | | 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | -0.054096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.195489 Printed all double excitations greater than 0.042240 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 119051 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.140 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5712538662 15.5446084337 2 0.6323151985 17.2061718080 3 0.7164042034 19.4943500291 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.003884052480885 @@ 1 2 -107.942822720152080 @@ 1 3 -107.858733715220183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2653 % Double Excitation Contribution (+/-): 0.2394 % / 0.4952 % ||T1||/||T2|| : 11.6240 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 | 55 | | 0.779453 | | 5 5 | 1 2 | 140 | | 0.585874 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 31 28 | (-) 493 | -0.004065 | | 1 1 1 1 | 1 1 3 2 | 55 28 | (-) 1513 | -0.004016 | | 1 1 1 1 | 4 1 3 2 | 58 28 | (-) 1681 | 0.003540 | | 1 1 1 1 | 5 1 3 2 | 59 28 | (+) 1739 | -0.003643 | | 1 1 1 1 | 1 2 3 2 | 55 29 | (-) 1514 | 0.003890 | | 1 1 1 1 | 1 4 3 2 | 55 31 | (-) 1516 | -0.005848 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.013025 | | 1 1 1 1 | 6 1 3 3 | 60 55 | (-) 1825 | -0.004570 | | 1 1 1 1 | 9 1 3 3 | 63 55 | (-) 2008 | -0.003898 | | 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | 0.003828 | | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.004247 | | 2 1 2 1 | 3 1 1 2 | 84 28 | (-) 3514 | -0.003762 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.013647 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.012206 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (+) 3458 | 0.005428 | | 2 1 2 1 | 3 1 1 3 | 84 55 | (+) 3541 | 0.008910 | | 2 1 2 1 | 3 1 1 3 | 84 55 | (-) 3541 | 0.009253 | | 2 1 2 1 | 6 1 1 3 | 87 55 | (+) 3796 | -0.003830 | | 2 1 2 1 | 6 1 1 3 | 87 55 | (-) 3796 | -0.004024 | | 2 1 2 1 | 1 2 1 3 | 82 56 | (+) 3377 | -0.003855 | | 2 1 2 1 | 1 3 1 3 | 82 57 | (+) 3378 | 0.003926 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | 0.003828 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.004247 | | 3 1 3 1 | 3 1 1 2 | 99 28 | (-) 4879 | -0.003762 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.013647 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.012206 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (+) 4808 | 0.005428 | | 3 1 3 1 | 3 1 1 3 | 99 55 | (+) 4906 | 0.008910 | | 3 1 3 1 | 3 1 1 3 | 99 55 | (-) 4906 | 0.009253 | | 3 1 3 1 | 6 1 1 3 | 102 55 | (+) 5206 | -0.003830 | | 3 1 3 1 | 6 1 1 3 | 102 55 | (-) 5206 | -0.004024 | | 3 1 3 1 | 1 2 1 3 | 97 56 | (+) 4712 | -0.003855 | | 3 1 3 1 | 1 3 1 3 | 97 57 | (+) 4713 | -0.003926 | | 5 1 5 1 | 1 1 2 2 | 140 28 | (+) 9758 | -0.003812 | | 5 1 5 1 | 3 1 2 2 | 142 28 | (+) 10039 | -0.004325 | | 5 1 5 1 | 6 1 2 2 | 145 28 | (+) 10468 | -0.004431 | | 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | 0.012573 | | 5 1 5 1 | 2 1 2 3 | 141 55 | (+) 9925 | -0.003634 | | 5 1 5 1 | 2 1 2 3 | 141 55 | (-) 9925 | -0.007949 | | 5 1 5 1 | 3 1 2 3 | 142 55 | (+) 10066 | 0.005727 | | 5 1 5 1 | 3 1 2 3 | 142 55 | (-) 10066 | 0.008679 | | 5 1 5 1 | 5 1 2 3 | 144 55 | (-) 10351 | -0.008465 | | 5 1 5 1 | 6 1 2 3 | 145 55 | (+) 10495 | 0.004291 | | 5 1 5 1 | 7 1 2 3 | 146 55 | (-) 10640 | 0.005281 | | 5 1 5 1 | 1 2 2 3 | 140 56 | (+) 9786 | 0.005077 | | 5 1 5 1 | 1 4 2 3 | 140 58 | (+) 9788 | -0.004062 | | 5 1 5 1 | 1 5 2 3 | 140 59 | (-) 9789 | -0.010111 | | 5 2 5 2 | 1 1 2 1 | 140 82 | (+) 9812 | -0.009557 | | 5 2 5 2 | 1 1 2 1 | 140 82 | (-) 9812 | 0.007801 | | 5 2 5 2 | 1 2 2 1 | 140 83 | (+) 9813 | 0.003645 | | 5 2 5 2 | 1 3 2 1 | 140 84 | (+) 9814 | 0.004456 | | 5 2 5 2 | 1 3 2 1 | 140 84 | (-) 9814 | -0.005291 | | 5 3 5 3 | 1 1 2 1 | 140 97 | (+) 9827 | -0.009557 | | 5 3 5 3 | 1 1 2 1 | 140 97 | (-) 9827 | 0.007801 | | 5 3 5 3 | 1 2 2 1 | 140 98 | (+) 9828 | 0.003645 | | 5 3 5 3 | 1 3 2 1 | 140 99 | (+) 9829 | 0.004456 | | 5 3 5 3 | 1 3 2 1 | 140 99 | (-) 9829 | -0.005291 | | 5 5 5 5 | 2 1 2 2 | 141 140 | (-) 10010 | -0.006313 | | 5 5 5 5 | 3 1 2 2 | 142 140 | (-) 10151 | 0.007762 | | 5 5 5 5 | 5 1 2 2 | 144 140 | (-) 10436 | -0.006003 | | 5 5 5 5 | 7 1 2 2 | 146 140 | (-) 10725 | 0.003937 | | 1 2 2 1 | 3 1 1 3 | 48 31 | (-) 15187 | -0.004187 | | 4 2 3 1 | 1 1 1 3 | 73 31 | (+) 16687 | 0.003926 | | 4 2 3 1 | 1 1 1 3 | 73 31 | (-) 16687 | 0.004187 | | 6 2 5 1 | 1 1 2 3 | 97 31 | (+) 18715 | 0.005784 | | 6 2 5 1 | 1 1 2 3 | 97 31 | (-) 18715 | 0.005316 | | 6 2 5 1 | 2 1 2 3 | 98 31 | (-) 18812 | -0.004715 | | 6 1 5 2 | 1 1 2 1 | 97 46 | (+) 18730 | -0.008461 | | 6 1 5 2 | 1 1 2 1 | 97 46 | (-) 18730 | 0.007267 | | 6 1 5 2 | 2 1 2 1 | 98 46 | (+) 18827 | 0.010428 | | 6 1 5 2 | 2 1 2 1 | 98 46 | (-) 18827 | -0.006228 | | 6 1 5 2 | 3 1 2 1 | 99 46 | (+) 18925 | 0.005081 | | 6 1 5 2 | 4 1 2 1 | 100 46 | (+) 19024 | 0.003511 | | 4 3 2 1 | 1 1 1 3 | 46 31 | (+) 21422 | 0.003926 | | 4 3 2 1 | 1 1 1 3 | 46 31 | (-) 21422 | 0.004187 | | 1 3 3 1 | 3 1 1 3 | 56 31 | (-) 21927 | 0.004187 | | 7 3 5 1 | 1 1 2 3 | 97 31 | (+) 25043 | 0.005784 | | 7 3 5 1 | 1 1 2 3 | 97 31 | (-) 25043 | 0.005316 | | 7 3 5 1 | 2 1 2 3 | 98 31 | (-) 25140 | -0.004715 | | 7 1 5 3 | 1 1 2 1 | 97 54 | (+) 25066 | -0.008461 | | 7 1 5 3 | 1 1 2 1 | 97 54 | (-) 25066 | 0.007267 | | 7 1 5 3 | 2 1 2 1 | 98 54 | (+) 25163 | 0.010428 | | 7 1 5 3 | 2 1 2 1 | 98 54 | (-) 25163 | -0.006228 | | 7 1 5 3 | 3 1 2 1 | 99 54 | (+) 25261 | 0.005081 | | 7 1 5 3 | 4 1 2 1 | 100 54 | (+) 25360 | 0.003511 | | 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 30879 | -0.004116 | | 5 5 1 1 | 5 1 3 3 | 61 57 | (-) 31056 | -0.005881 | | 5 5 1 1 | 7 1 3 3 | 63 57 | (-) 31179 | 0.004731 | | 6 5 2 1 | 2 1 1 2 | 86 29 | (-) 32853 | -0.004280 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.004081 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.007915 | | 6 5 2 1 | 2 1 1 3 | 86 57 | (+) 32881 | -0.006444 | | 6 5 2 1 | 2 1 1 3 | 86 57 | (-) 32881 | -0.010278 | | 6 5 2 1 | 3 1 1 3 | 87 57 | (+) 32967 | -0.003594 | | 6 5 2 1 | 3 1 1 3 | 87 57 | (-) 32967 | -0.004117 | | 7 5 3 1 | 2 1 1 2 | 102 29 | (-) 34349 | -0.004280 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.004081 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.007915 | | 7 5 3 1 | 2 1 1 3 | 102 57 | (+) 34377 | -0.006444 | | 7 5 3 1 | 2 1 1 3 | 102 57 | (-) 34377 | -0.010278 | | 7 5 3 1 | 3 1 1 3 | 103 57 | (+) 34479 | -0.003594 | | 7 5 3 1 | 3 1 1 3 | 103 57 | (-) 34479 | -0.004117 | | 1 5 5 1 | 4 1 2 3 | 147 57 | (-) 39957 | 0.003943 | | 1 5 5 1 | 5 1 2 3 | 148 57 | (-) 40104 | 0.005476 | | 1 5 5 1 | 1 2 2 3 | 144 58 | (-) 39523 | 0.006129 | | 1 5 5 1 | 1 5 2 3 | 144 61 | (-) 39526 | 0.009257 | | 1 5 5 1 | 1 7 2 3 | 144 63 | (-) 39528 | -0.007124 | | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.013740 | | 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | 0.016633 | | 1 6 5 2 | 1 3 2 1 | 144 87 | (-) 39552 | 0.006215 | | 1 6 5 2 | 1 4 2 1 | 144 88 | (-) 39553 | 0.004140 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.013740 | | 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | 0.016633 | | 1 7 5 3 | 1 3 2 1 | 144 103 | (-) 39568 | 0.006215 | | 1 7 5 3 | 1 4 2 1 | 144 104 | (-) 39569 | 0.004140 | | 1 1 5 5 | 4 1 2 2 | 147 144 | (-) 40044 | 0.007023 | | 1 1 5 5 | 5 1 2 2 | 148 144 | (-) 40191 | 0.007230 | | 1 1 5 5 | 8 1 2 2 | 151 144 | (-) 40638 | -0.004634 | | 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | -0.004852 | | 5 6 2 1 | 1 2 1 3 | 49 34 | (-) 44914 | 0.004867 | | 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | -0.004852 | | 5 7 3 1 | 1 2 1 3 | 57 34 | (-) 51889 | 0.004867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.199264 Printed all double excitations greater than 0.003428 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5149 % Double Excitation Contribution (+/-): 0.4314 % / 1.0537 % ||T1||/||T2|| : 8.1447 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 | 55 | | -0.570737 | | 1 1 | 2 3 | 56 | | 0.348452 | | 5 5 | 1 2 | 140 | | 0.723824 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | -0.034637 | | 1 5 5 1 | 1 1 2 3 | 144 57 | (-) 39522 | 0.025074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198509 Printed all double excitations greater than 0.024373 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4640 % Double Excitation Contribution (+/-): 0.4501 % / 1.0859 % ||T1||/||T2|| : 8.0065 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 | 56 | | 0.916704 | | 5 5 | 1 2 | 140 | | -0.307781 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.025791 | | 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.026952 | | 1 6 5 2 | 2 2 2 1 | 145 86 | (-) 39695 | 0.026814 | | 1 7 5 3 | 2 2 2 1 | 145 102 | (-) 39711 | 0.026814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.198458 Printed all double excitations greater than 0.024787 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6087518689 16.5649809923 2 0.6355810455 17.2950400258 3 0.8172272371 22.2378843350 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.966386049779558 @@ 2 2 -107.939556873141697 @@ 2 3 -107.757910681567466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3460 % Double Excitation Contribution : 3.6540 % ||T1||/||T2|| : 5.1349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.952043 | | 6 5 | 2 2 | 98 | | -0.202484 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.043003 | | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.060353 | | 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.055096 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.046473 | | 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.052352 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.047028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.196312 Printed all double excitations greater than 0.038231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9935 % Double Excitation Contribution : 4.0065 % ||T1||/||T2|| : 4.8949 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 | 31 | | 0.968819 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.076094 | | 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.043214 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.047341 | | 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.052895 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.047564 | | 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.053035 | | 2 1 5 5 | 3 6 2 2 | 102 149 | 43518 | 0.045179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.195953 Printed all double excitations greater than 0.040032 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7283 % Double Excitation Contribution : 3.2717 % ||T1||/||T2|| : 5.4374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.965702 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.042726 | | 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | 0.052489 | | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.060693 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.048579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.196701 Printed all double excitations greater than 0.036176 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5251694542 14.2905877943 2 0.6256901894 17.0258961399 3 0.8073423692 21.9689033961 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.049968464421667 @@ 2 2 -107.949447729258338 @@ 2 3 -107.767795549491439 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1861 % Double Excitation Contribution (+/-): 0.2049 % / 0.6090 % ||T1||/||T2|| : 11.0393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.917499 | | 6 5 | 2 2 | 98 | | -0.362684 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.021274 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.020429 | | 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.023410 | | 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.019112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199184 Printed all double excitations greater than 0.018043 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7569 % Double Excitation Contribution (+/-): 0.3471 % / 0.8960 % ||T1||/||T2|| : 8.9130 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 | 31 | | 0.976044 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.025350 | | 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.023681 | | 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.026160 | | 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.023637 | | 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.026395 | | 2 1 5 5 | 3 6 2 2 | 102 149 | (-) 43518 | -0.022594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198753 Printed all double excitations greater than 0.022299 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8847 % Double Excitation Contribution (+/-): 0.3460 % / 0.7693 % ||T1||/||T2|| : 9.4159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.959011 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 21 14 1 3 | 66 68 | (-) 7570 | -0.022951 | | 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.025048 | | 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.023857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.198882 Printed all double excitations greater than 0.021122 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6087518689 16.5649809923 2 0.6355810455 17.2950400258 3 0.8172272371 22.2378843350 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.966386049779544 @@ 3 2 -107.939556873142010 @@ 3 3 -107.757910681567452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3460 % Double Excitation Contribution : 3.6540 % ||T1||/||T2|| : 5.1349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.952043 | | 7 5 | 2 2 | 98 | | -0.202484 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.043003 | | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.046473 | | 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.052352 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.060353 | | 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.055096 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.047028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.196312 Printed all double excitations greater than 0.038231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9935 % Double Excitation Contribution : 4.0065 % ||T1||/||T2|| : 4.8949 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 | 31 | | 0.968819 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.076094 | | 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.043214 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.047564 | | 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.053035 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.047341 | | 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.052895 | | 3 1 5 5 | 3 6 2 2 | 102 149 | 43518 | 0.045179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.195953 Printed all double excitations greater than 0.040032 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7283 % Double Excitation Contribution : 3.2717 % ||T1||/||T2|| : 5.4374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.965702 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.042726 | | 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | 0.052489 | | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.048579 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.060693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.196701 Printed all double excitations greater than 0.036176 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5251694542 14.2905877943 2 0.6256901894 17.0258961399 3 0.8073423692 21.9689033961 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.049968464421653 @@ 3 2 -107.949447729258623 @@ 3 3 -107.767795549491424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1861 % Double Excitation Contribution (+/-): 0.2049 % / 0.6090 % ||T1||/||T2|| : 11.0393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.917499 | | 7 5 | 2 2 | 98 | | -0.362684 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.020429 | | 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.023410 | | 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.021274 | | 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.019112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199184 Printed all double excitations greater than 0.018043 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7569 % Double Excitation Contribution (+/-): 0.3471 % / 0.8960 % ||T1||/||T2|| : 8.9130 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 | 31 | | 0.976044 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.025350 | | 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.023637 | | 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.026395 | | 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.023681 | | 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.026160 | | 3 1 5 5 | 3 6 2 2 | 102 149 | (-) 43518 | -0.022594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198753 Printed all double excitations greater than 0.022299 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8847 % Double Excitation Contribution (+/-): 0.3460 % / 0.7693 % ||T1||/||T2|| : 9.4159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.959011 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 26 1 3 | 58 80 | (-) 8906 | -0.022951 | | 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.023857 | | 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.025048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.198882 Printed all double excitations greater than 0.021122 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49540 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8336113640 22.6837191088 2 0.8380630102 22.8048545636 3 1.0092086346 27.4619639049 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.741526554601592 @@ 4 2 -107.737074908415337 @@ 4 3 -107.565929284016832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8382 % Double Excitation Contribution : 3.1618 % ||T1||/||T2|| : 5.5342 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 | 40 | | 0.691704 | | 3 2 | 1 1 | 25 | | 0.691704 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.039449 | | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.042709 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.039892 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.039892 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.042709 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.039449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.196813 Printed all double excitations greater than 0.035563 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9022 % Double Excitation Contribution : 3.0978 % ||T1||/||T2|| : 5.5930 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 | 40 | | 0.692476 | | 3 2 | 1 1 | 25 | | -0.692476 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.039503 | | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.037677 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.037677 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.037677 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.037677 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.039503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.196878 Printed all double excitations greater than 0.035201 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3123 % Double Excitation Contribution : 3.6877 % ||T1||/||T2|| : 5.1105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | 0.977841 | +-----------------------------------------------------------------------------+ | 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | 0.052071 | | 8 1 1 5 | 5 10 3 2 | 21 153 | 48195 | 0.044390 | | 8 1 1 5 | 6 10 3 2 | 22 153 | 48196 | -0.050373 | | 8 1 1 5 | 8 11 1 2 | 8 154 | 48254 | 0.042884 | | 7 1 2 5 | 13 10 1 2 | 37 153 | 48211 | 0.044390 | | 7 1 2 5 | 14 10 1 2 | 38 153 | 48212 | -0.050373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.196278 Printed all double excitations greater than 0.038407 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 99010 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8253324342 22.4584379686 2 0.8390918954 22.8328519540 3 0.9941639291 27.0525766437 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.749805484423916 @@ 4 2 -107.736046023219060 @@ 4 3 -107.580973989500620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9983 % Double Excitation Contribution (+/-): 0.2933 % / 0.7084 % ||T1||/||T2|| : 9.9413 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 | 40 | | 0.696891 | | 3 2 | 1 1 | 25 | | 0.696891 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006080 | | 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005636 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (+) 1753 | 0.004408 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006528 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006368 | | 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.004936 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004597 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.006877 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (+) 1778 | -0.004507 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.007479 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.007911 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.007083 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (+) 5056 | 0.004408 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006528 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.004936 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006368 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006080 | | 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005636 | | 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | 0.005278 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | 0.007160 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | 0.005278 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.006572 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.007676 | | 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.004575 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004597 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.006877 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.007911 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (+) 10880 | -0.004507 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.007479 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.007083 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | 0.006572 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | 0.007676 | | 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | -0.004575 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | 0.013833 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.019539 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.008351 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.008297 | | 4 1 1 1 | 6 5 1 3 | 6 59 | (-) 16610 | 0.005706 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.009591 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.010761 | | 4 1 1 1 | 8 5 1 3 | 8 59 | (+) 16612 | -0.004345 | | 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | 0.005277 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.012844 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.016123 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005930 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.007517 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.008753 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.011260 | | 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | -0.004446 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006037 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.017575 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.008412 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.010543 | | 3 1 2 1 | 10 5 1 3 | 34 59 | (-) 16638 | 0.004121 | | 2 1 3 1 | 8 4 1 3 | 47 58 | (+) 16581 | -0.005323 | | 2 1 3 1 | 8 4 1 3 | 47 58 | (-) 16581 | 0.004312 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.007364 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.005658 | | 2 1 3 1 | 14 4 1 3 | 53 58 | (+) 16587 | -0.004090 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.016158 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.006837 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.006724 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.011234 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.010746 | | 2 1 3 1 | 11 5 1 3 | 50 59 | (+) 16654 | -0.004984 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.016158 | | 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.006724 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010746 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.012844 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.016123 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.005930 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.007517 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.008753 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.011260 | | 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | -0.004446 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.006037 | | 3 2 2 2 | 8 13 1 1 | 32 94 | (+) 19086 | -0.005323 | | 3 2 2 2 | 8 13 1 1 | 32 94 | (-) 19086 | 0.004312 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.007364 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | -0.005658 | | 3 2 2 2 | 14 13 1 1 | 38 94 | (+) 19092 | -0.004090 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.017575 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.008412 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.010543 | | 3 2 2 2 | 10 14 1 1 | 34 95 | (-) 19158 | 0.004121 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.013833 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.019539 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.008351 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.008297 | | 8 2 5 2 | 7 13 1 1 | 61 94 | (-) 19115 | 0.005706 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009591 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.010761 | | 8 2 5 2 | 1 13 2 1 | 63 94 | (+) 19117 | -0.004345 | | 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | 0.005277 | | 4 3 1 3 | 2 11 2 1 | 10 107 | (+) 19974 | 0.004984 | | 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | -0.006837 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.011234 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.007127 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.006594 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.007127 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.006594 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.004255 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.004255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198996 Printed all double excitations greater than 0.004003 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9164 % Double Excitation Contribution (+/-): 0.3068 % / 0.7768 % ||T1||/||T2|| : 9.5544 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 | 40 | | 0.699712 | | 3 2 | 1 1 | 25 | | -0.699712 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | -0.007321 | | 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 3376 | 0.004260 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.006186 | | 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | -0.005709 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.006186 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | 0.005709 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | -0.004696 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | 0.007036 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (+) 1778 | 0.004591 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.007616 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | 0.008393 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.007388 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006186 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.005709 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006186 | | 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005709 | | 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | 0.005321 | | 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | 0.004439 | | 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | -0.005321 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.006658 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.007811 | | 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.004558 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004696 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.007036 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.008393 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (+) 10880 | -0.004591 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.007616 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.007388 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.006658 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.007811 | | 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.004558 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.014142 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.019979 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.008384 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.008404 | | 4 1 1 1 | 6 5 1 3 | 6 59 | (-) 16610 | -0.005769 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.009765 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.010942 | | 4 1 1 1 | 8 5 1 3 | 8 59 | (+) 16612 | 0.004365 | | 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | -0.005353 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.013087 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.016439 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | 0.006025 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | -0.007652 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | -0.008885 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.011429 | | 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | 0.004511 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.006111 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.020483 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.008611 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.010828 | | 3 1 2 1 | 10 5 1 3 | 34 59 | (-) 16638 | -0.004171 | | 2 1 3 1 | 8 4 1 3 | 47 58 | (+) 16581 | 0.005402 | | 2 1 3 1 | 8 4 1 3 | 47 58 | (-) 16581 | -0.004376 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.007461 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | 0.005729 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | -0.017623 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | -0.007113 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | 0.006543 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.012393 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010857 | | 2 1 3 1 | 11 5 1 3 | 50 59 | (+) 16654 | 0.005385 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.017623 | | 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.006543 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010857 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.013087 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.016439 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.006025 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.007652 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.008885 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.011429 | | 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | -0.004511 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.006111 | | 3 2 2 2 | 8 13 1 1 | 32 94 | (+) 19086 | -0.005402 | | 3 2 2 2 | 8 13 1 1 | 32 94 | (-) 19086 | 0.004376 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.007461 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | -0.005729 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.020483 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.008611 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.010828 | | 3 2 2 2 | 10 14 1 1 | 34 95 | (-) 19158 | 0.004171 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.014142 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.019979 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.008384 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.008404 | | 8 2 5 2 | 7 13 1 1 | 61 94 | (-) 19115 | 0.005769 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009765 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.010942 | | 8 2 5 2 | 1 13 2 1 | 63 94 | (+) 19117 | -0.004365 | | 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | 0.005353 | | 4 3 1 3 | 2 11 2 1 | 10 107 | (+) 19974 | 0.005385 | | 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | -0.007113 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.012393 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.007218 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.006712 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | 0.007218 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.006712 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.004848 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.004848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198913 Printed all double excitations greater than 0.004164 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9284 % Double Excitation Contribution (+/-): 0.2743 % / 0.7973 % ||T1||/||T2|| : 9.6083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | 0.986495 | +-----------------------------------------------------------------------------+ | 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | -0.020811 | | 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.021820 | | 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | 0.025006 | | 8 1 1 5 | 8 11 1 2 | 8 154 | (-) 48254 | -0.021175 | | 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.021820 | | 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | 0.025006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198926 Printed all double excitations greater than 0.020704 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59136 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no.144 Start vector guessed from diagonal ... selected element no.145 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6130581632 16.6821612215 2 0.6376029726 17.3500594614 3 0.7257835648 19.7495754357 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.962079755462327 @@ 5 2 -107.937534946027498 @@ 5 3 -107.849354353823145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3589 % Double Excitation Contribution : 3.6411 % ||T1||/||T2|| : 5.1443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.745363 | | 5 1 | 1 3 | 57 | | 0.598810 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.058833 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.049759 | | 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.055897 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.073337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.196325 Printed all double excitations greater than 0.038164 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3193 % Double Excitation Contribution : 4.6807 % ||T1||/||T2|| : 4.5127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | -0.589685 | | 1 5 | 2 2 | 145 | | 0.268485 | | 5 1 | 1 3 | 57 | | 0.723269 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.059567 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.043657 | | 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.046746 | | 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | 0.043585 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.043657 | | 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.046746 | | 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | 0.043585 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.065434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.195263 Printed all double excitations greater than 0.043270 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8150 % Double Excitation Contribution : 4.1850 % ||T1||/||T2|| : 4.7849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 145 | | 0.932977 | | 5 1 | 1 3 | 57 | | -0.222384 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 144 83 | 14084 | 0.050305 | | 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | -0.053833 | | 6 3 2 3 | 12 3 1 1 | 96 99 | 16756 | 0.050305 | | 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | -0.053833 | | 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.065850 | | 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | 0.052699 | | 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.054754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.195770 Printed all double excitations greater than 0.040914 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118102 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no.144 Start vector guessed from diagonal ... selected element no.145 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5713526574 15.5472966807 2 0.6341120594 17.2550668800 3 0.6914685791 18.8158171745 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.003785261217189 @@ 5 2 -107.941025859264684 @@ 5 3 -107.883669339564520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3017 % Double Excitation Contribution (+/-): 0.1919 % / 0.5064 % ||T1||/||T2|| : 11.9249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.770470 | | 5 1 | 1 3 | 57 | | 0.592440 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 2 3 | 33 56 | (-) 9383 | -0.004378 | | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.009613 | | 5 1 1 1 | 2 2 3 3 | 58 56 | (-) 9408 | -0.004073 | | 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | -0.010184 | | 5 1 1 1 | 6 2 3 3 | 62 56 | (-) 9412 | 0.003546 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.011213 | | 5 1 1 1 | 26 3 2 3 | 54 57 | (-) 9574 | -0.004952 | | 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.008086 | | 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | 0.006335 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.007069 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.011213 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.007069 | | 1 1 5 1 | 25 1 1 2 | 141 28 | (-) 4731 | 0.003550 | | 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | -0.007430 | | 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | 0.006607 | | 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | 0.005603 | | 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | -0.008575 | | 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | 0.006761 | | 1 1 5 1 | 4 2 2 3 | 147 56 | (+) 9497 | 0.003844 | | 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | -0.004780 | | 1 1 5 1 | 23 3 1 3 | 139 57 | (-) 9659 | -0.004219 | | 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | -0.005573 | | 1 1 5 1 | 8 8 1 3 | 124 62 | (-) 10494 | 0.004426 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.007967 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.010589 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.004426 | | 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.004296 | | 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | -0.005518 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.008850 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.013077 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.010596 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.016057 | | 1 2 5 2 | 21 4 1 1 | 137 85 | (+) 14417 | -0.005003 | | 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | -0.006175 | | 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.004215 | | 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.004296 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.007967 | | 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | -0.005518 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.010589 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.004426 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.008850 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.013077 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.010596 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.016057 | | 6 3 2 3 | 5 5 1 1 | 89 101 | (+) 17089 | -0.005003 | | 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | -0.006175 | | 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.004215 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.010970 | | 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.007181 | | 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.008414 | | 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | -0.007639 | | 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.008965 | | 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | -0.005336 | | 5 5 1 5 | 14 6 2 2 | 42 145 | (-) 24522 | 0.004792 | | 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | 0.007070 | | 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | -0.004889 | | 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | -0.004807 | | 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.009722 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.010970 | | 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.007181 | | 1 5 5 5 | 17 3 1 2 | 133 142 | (+) 24103 | -0.003780 | | 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | -0.003907 | | 1 5 5 5 | 11 5 1 2 | 127 144 | (+) 24437 | 0.003603 | | 1 5 5 5 | 11 5 1 2 | 127 144 | (-) 24437 | 0.007772 | | 1 5 5 5 | 8 6 1 2 | 124 145 | (+) 24604 | -0.004158 | | 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.008625 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.006509 | | 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.005526 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.003752 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.005522 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (+) 33864 | 0.006354 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.005119 | | 6 1 1 2 | 3 4 1 1 | 3 49 | (+) 33865 | 0.003531 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.011531 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.005009 | | 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.006761 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.005937 | | 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | 0.004476 | | 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | -0.003752 | | 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.008554 | | 5 6 2 5 | 26 3 1 2 | 74 99 | (+) 39636 | -0.004081 | | 5 6 2 5 | 24 4 1 2 | 72 100 | (+) 39748 | -0.005725 | | 8 6 3 5 | 2 2 1 2 | 78 98 | (+) 39526 | -0.003941 | | 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.004557 | | 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | -0.004557 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.006509 | | 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.005526 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.011531 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.005009 | | 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.006761 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.003752 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.005522 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (+) 47528 | 0.006354 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.005119 | | 3 1 5 3 | 2 3 2 1 | 101 56 | (+) 47529 | 0.003531 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.005937 | | 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | 0.004476 | | 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | -0.003752 | | 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | -0.004557 | | 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.008554 | | 5 7 3 5 | 26 3 1 2 | 82 99 | (+) 52412 | -0.004081 | | 5 7 3 5 | 24 4 1 2 | 80 100 | (+) 52524 | -0.005725 | | 3 7 5 5 | 2 2 1 2 | 86 98 | (+) 52302 | 0.003941 | | 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.004557 | | 6 8 3 5 | 1 1 1 2 | 41 63 | (+) 58431 | -0.003941 | | 6 8 3 5 | 16 1 1 2 | 56 63 | (+) 58446 | -0.003941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.199300 Printed all double excitations greater than 0.003343 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4700 % Double Excitation Contribution (+/-): 0.4374 % / 1.0926 % ||T1||/||T2|| : 8.0224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | -0.591284 | | 1 5 | 2 2 | 145 | | 0.330102 | | 5 1 | 1 3 | 57 | | 0.716885 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.030685 | | 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | 0.030521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198464 Printed all double excitations greater than 0.024739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3953 % Double Excitation Contribution (+/-): 0.1916 % / 0.4131 % ||T1||/||T2|| : 12.8210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | -0.619945 | | 6 2 | 2 1 | 86 | | 0.312384 | | 7 3 | 1 1 | 101 | | -0.619945 | | 7 3 | 2 1 | 102 | | 0.312384 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.008728 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.009511 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.007698 | | 5 2 1 2 | 20 3 1 1 | 20 84 | (-) 14130 | -0.003110 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.009325 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003496 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.006912 | | 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | 0.004453 | | 1 2 5 2 | 1 2 1 1 | 117 83 | (+) 14057 | 0.003434 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003375 | | 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | -0.004925 | | 1 2 5 2 | 3 2 1 1 | 119 83 | (-) 14059 | 0.003768 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.007037 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.010492 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.006073 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.004640 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (+) 14086 | 0.003936 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | -0.005307 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.005896 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.006042 | | 1 2 5 2 | 5 2 2 1 | 148 83 | (-) 14088 | -0.003912 | | 1 2 5 2 | 7 2 2 1 | 150 83 | (-) 14090 | 0.003170 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.011550 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.003802 | | 5 3 1 3 | 13 3 3 1 | 69 99 | (+) 16729 | 0.003434 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003375 | | 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.004925 | | 5 3 1 3 | 15 3 3 1 | 71 99 | (-) 16731 | 0.003768 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.009325 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.003496 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.006912 | | 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.004453 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.007037 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.010492 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.006073 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.004640 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (+) 16758 | 0.003936 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.005307 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | -0.005896 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | 0.006042 | | 6 3 2 3 | 16 3 1 1 | 100 99 | (-) 16760 | -0.003912 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003802 | | 7 3 3 3 | 2 3 1 1 | 102 99 | (-) 16762 | 0.003170 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.009263 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.009511 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.007499 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.003747 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.007698 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | 0.004220 | | 1 3 5 3 | 11 3 1 1 | 127 99 | (-) 16787 | -0.003110 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.011550 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.008728 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003344 | | 1 3 5 3 | 7 4 1 1 | 123 100 | (+) 16953 | -0.003117 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.006232 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.005607 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.006232 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.005607 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003372 | | 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.003372 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | 0.005147 | | 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | -0.003335 | | 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | -0.003355 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.003876 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.005391 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.005147 | | 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.003355 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | 0.005780 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.006412 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.003244 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.005505 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.003910 | | 2 1 5 2 | 6 8 2 1 | 105 53 | (+) 34423 | 0.003664 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.003619 | | 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | -0.003232 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.005327 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | -0.005505 | | 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.003910 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.003619 | | 5 4 2 3 | 10 5 1 1 | 58 77 | (-) 37112 | 0.003232 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.006232 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.005607 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.006232 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005607 | | 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.003372 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003372 | | 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | -0.003335 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.003876 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.005391 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | 0.005147 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.005147 | | 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | -0.003355 | | 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | -0.003355 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | -0.005505 | | 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.003910 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.003619 | | 3 4 5 2 | 15 4 2 1 | 114 49 | (-) 46744 | 0.003232 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.005327 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.005780 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.006412 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.003244 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.005505 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.003910 | | 3 1 5 3 | 5 8 1 1 | 89 61 | (+) 48087 | 0.003664 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.003619 | | 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | 0.003232 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.003375 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.003375 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.009263 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.007499 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.003747 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | -0.004220 | | 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | -0.003344 | | 8 2 1 3 | 3 2 3 1 | 19 41 | (+) 56825 | 0.003117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.199394 Printed all double excitations greater than 0.003110 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.100 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5749211521 15.6444003606 2 0.6359000101 17.3037194941 3 0.8464458083 23.0329621036 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.000216766533867 @@ 6 2 -107.939237908542751 @@ 6 3 -107.728692110307350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2437 % Double Excitation Contribution : 3.7563 % ||T1||/||T2|| : 5.0618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.217520 | | 6 1 | 1 3 | 33 | | 0.915921 | | 6 1 | 2 3 | 34 | | -0.262103 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.042176 | | 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.048419 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.051910 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.056301 | | 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.046996 | | 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | 0.043819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.196208 Printed all double excitations greater than 0.038762 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3893 % Double Excitation Contribution : 3.6107 % ||T1||/||T2|| : 5.1668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.951316 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.051591 | | 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.047026 | | 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.046869 | | 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.052041 | | 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.056103 | | 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.042807 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | 0.057582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.196356 Printed all double excitations greater than 0.038004 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3138 % Double Excitation Contribution : 3.6862 % ||T1||/||T2|| : 5.1116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.971911 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.060113 | | 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.052742 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.064832 | | 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.042110 | | 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | 0.058217 | | 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | 0.039576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196279 Printed all double excitations greater than 0.038399 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.100 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5277254067 14.3601387993 2 0.6306051043 17.1596377792 3 0.8386373304 22.8204826113 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.047412511938688 @@ 6 2 -107.944532814298498 @@ 6 3 -107.736500588209793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1023 % Double Excitation Contribution (+/-): 0.2428 % / 0.6549 % ||T1||/||T2|| : 10.5069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.917023 | | 6 1 | 2 3 | 34 | | -0.361676 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.020601 | | 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.023526 | | 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | -0.021179 | | 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.019211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199100 Printed all double excitations greater than 0.018949 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9007 % Double Excitation Contribution (+/-): 0.2775 % / 0.8219 % ||T1||/||T2|| : 9.4849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.980309 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | -0.026284 | | 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.023623 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.023683 | | 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | -0.026409 | | 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | -0.029996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198898 Printed all double excitations greater than 0.020970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7335 % Double Excitation Contribution (+/-): 0.3984 % / 0.8682 % ||T1||/||T2|| : 8.8292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.948688 | | 6 1 | 2 3 | 34 | | -0.230077 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.029385 | | 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.025529 | | 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | -0.024499 | | 2 1 5 1 | 7 17 1 3 | 91 71 | (+) 27111 | 0.025353 | | 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | -0.028318 | | 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.023771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198729 Printed all double excitations greater than 0.022508 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.100 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5749211521 15.6444003606 2 0.6359000101 17.3037194941 3 0.8464458083 23.0329621036 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.000216766533882 @@ 7 2 -107.939237908543049 @@ 7 3 -107.728692110307279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2437 % Double Excitation Contribution : 3.7563 % ||T1||/||T2|| : 5.0618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.217520 | | 7 1 | 1 3 | 33 | | 0.915921 | | 7 1 | 2 3 | 34 | | -0.262103 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.056301 | | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.051910 | | 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.048419 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.042176 | | 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.046996 | | 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.043819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.196208 Printed all double excitations greater than 0.038762 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3893 % Double Excitation Contribution : 3.6107 % ||T1||/||T2|| : 5.1668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.951316 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.052041 | | 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.046869 | | 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.047026 | | 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.051591 | | 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.056103 | | 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.042807 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | 0.057582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.196356 Printed all double excitations greater than 0.038004 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3138 % Double Excitation Contribution : 3.6862 % ||T1||/||T2|| : 5.1116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.971911 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.064832 | | 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.042110 | | 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | 0.058217 | | 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | 0.039576 | | 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.052742 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.060113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196279 Printed all double excitations greater than 0.038399 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.100 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5277254067 14.3601387993 2 0.6306051043 17.1596377792 3 0.8386373304 22.8204826113 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.047412511938674 @@ 7 2 -107.944532814298796 @@ 7 3 -107.736500588209694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1023 % Double Excitation Contribution (+/-): 0.2428 % / 0.6549 % ||T1||/||T2|| : 10.5069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.917023 | | 7 1 | 2 3 | 34 | | -0.361676 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | -0.021179 | | 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.023526 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.020601 | | 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.019211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199100 Printed all double excitations greater than 0.018949 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9007 % Double Excitation Contribution (+/-): 0.2775 % / 0.8219 % ||T1||/||T2|| : 9.4849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.980309 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | -0.026409 | | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.023683 | | 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.023623 | | 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | -0.026284 | | 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | -0.029996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198898 Printed all double excitations greater than 0.020970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7335 % Double Excitation Contribution (+/-): 0.3984 % / 0.8682 % ||T1||/||T2|| : 8.8292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.948688 | | 7 1 | 2 3 | 34 | | -0.230077 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | -0.024499 | | 5 2 3 2 | 3 2 1 1 | 59 83 | (+) 36427 | 0.025353 | | 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | -0.028318 | | 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.023771 | | 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.025529 | | 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.029385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198729 Printed all double excitations greater than 0.022508 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49532 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7513140136 20.4442942858 2 0.7582529356 20.6331119583 3 1.0060724028 27.3766226957 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.823823905069474 @@ 8 2 -107.816884983070665 @@ 8 3 -107.569065515843860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7472 % Double Excitation Contribution : 2.2528 % ||T1||/||T2|| : 6.5870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | -0.648450 | | 6 3 | 2 1 | 42 | | 0.256318 | | 7 2 | 1 1 | 25 | | 0.648450 | | 7 2 | 2 1 | 26 | | -0.256318 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 26 12 1 1 | 26 36 | 5976 | -0.006476 | | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.008611 | | 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | -0.006161 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.006309 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | -0.006569 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.007315 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.006273 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.009700 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.006273 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.006448 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.006309 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | 0.006569 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.007315 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.009700 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.006273 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.006273 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.006448 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.008611 | | 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | 0.006161 | | 1 2 5 3 | 25 3 1 1 | 141 42 | 7111 | 0.006476 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.013355 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.011897 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.013355 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.011897 | | 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.006177 | | 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.006177 | | 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.009207 | | 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.007402 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.008394 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.012261 | | 2 3 5 1 | 14 1 1 2 | 98 16 | 13708 | 0.006621 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.011516 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.011516 | | 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.006098 | | 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.006098 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.011808 | | 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.007653 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.011808 | | 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.007653 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.007154 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.007154 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.013355 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.011897 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.013355 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.011897 | | 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.006177 | | 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.006177 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.011516 | | 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.009207 | | 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.006098 | | 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.007402 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.008394 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.012261 | | 3 2 5 1 | 14 1 1 2 | 98 16 | 26476 | -0.006621 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.011516 | | 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.006098 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.011808 | | 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.007653 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.007154 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.011808 | | 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.007653 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.007154 | | 8 1 1 1 | 5 3 1 3 | 5 57 | 41473 | -0.006347 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.006309 | | 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | 0.008503 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.006569 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.023164 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.011897 | | 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.014226 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.006273 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.006395 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.021570 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.014772 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.007315 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.011764 | | 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.014578 | | 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | -0.008860 | | 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | 0.006737 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.019680 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.007873 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.016450 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.006448 | | 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.010136 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.008850 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.027923 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.015633 | | 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.014454 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.006273 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.008605 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.006811 | | 8 2 1 2 | 5 13 2 1 | 13 94 | 44145 | 0.006347 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.006309 | | 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | -0.008503 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.006569 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.027923 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.015633 | | 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.014454 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.006273 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.008605 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.021570 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.014772 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.007315 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.011764 | | 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.014578 | | 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | 0.008860 | | 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | -0.006737 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.019680 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.007873 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.016450 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.006448 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.023164 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.011897 | | 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.014226 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.006273 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.006395 | | 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.010136 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.008850 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.006811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.197734 Printed all double excitations greater than 0.006004 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4583 % Double Excitation Contribution : 2.5417 % ||T1||/||T2|| : 6.1922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.655179 | | 6 3 | 2 1 | 42 | | -0.236956 | | 7 2 | 1 1 | 25 | | 0.655179 | | 7 2 | 2 1 | 26 | | -0.236956 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 26 12 1 1 | 26 36 | 5976 | -0.007492 | | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.008726 | | 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | 0.006427 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.008886 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.010515 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.010515 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.008886 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.008726 | | 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | 0.006427 | | 1 2 5 3 | 25 3 1 1 | 141 42 | 7111 | -0.007492 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.009720 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.010433 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.013399 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.011943 | | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.027499 | | 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | -0.016777 | | 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.016192 | | 6 3 1 1 | 16 4 2 3 | 32 34 | 15694 | 0.007496 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.016831 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.015063 | | 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | -0.009384 | | 2 3 5 1 | 14 1 1 2 | 98 16 | 13708 | -0.006694 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.011586 | | 5 4 2 2 | 20 6 1 1 | 68 51 | 17668 | -0.009373 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.011950 | | 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.007604 | | 6 1 1 3 | 8 23 1 1 | 8 76 | 20458 | -0.009117 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.007100 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.013399 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.011943 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.009720 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.010433 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.027499 | | 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.016777 | | 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | -0.016192 | | 7 2 1 1 | 16 4 2 3 | 32 34 | 28462 | 0.007496 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.016831 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.015063 | | 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | -0.009384 | | 3 2 5 1 | 14 1 1 2 | 98 16 | 26476 | -0.006694 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.011586 | | 7 1 1 2 | 12 14 3 1 | 44 59 | 31324 | -0.009373 | | 3 1 5 2 | 7 3 1 1 | 91 48 | 30117 | -0.009117 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.011950 | | 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.007604 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.007100 | | 8 1 1 1 | 5 3 1 3 | 5 57 | 41473 | -0.006535 | | 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | 0.008757 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.006605 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.024628 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.013843 | | 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.014377 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.007156 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.022572 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.015230 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.007396 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.012011 | | 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.015133 | | 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | -0.009107 | | 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | 0.006867 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.020550 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.008235 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.017050 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.006518 | | 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.010426 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.009191 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.028823 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.015984 | | 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.014928 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.008719 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007124 | | 8 2 1 2 | 5 13 2 1 | 13 94 | 44145 | -0.006535 | | 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | 0.008757 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.006605 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.028823 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.015984 | | 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | 0.014928 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.008719 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.022572 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.015230 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.007396 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.012011 | | 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.015133 | | 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | -0.009107 | | 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | 0.006867 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.020550 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.008235 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.017050 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.006518 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.024628 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.013843 | | 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | 0.014377 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007156 | | 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | 0.010426 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.009191 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.007124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.197442 Printed all double excitations greater than 0.006377 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6268 % Double Excitation Contribution : 3.3732 % ||T1||/||T2|| : 5.3521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.978916 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | -0.050203 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.044125 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.044125 | | 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | -0.050203 | | 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | 0.047534 | | 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | 0.043094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196598 Printed all double excitations greater than 0.036733 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 98992 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7217084676 19.6386864001 2 0.7516529437 20.4535170437 3 0.9945353209 27.0626827266 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.853429451024553 @@ 8 2 -107.823484974940811 @@ 8 3 -107.580602597776888 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3585 % Double Excitation Contribution (+/-): 0.1781 % / 0.4634 % ||T1||/||T2|| : 12.4451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.636239 | | 6 3 | 2 1 | 42 | | -0.288993 | | 7 2 | 1 1 | 25 | | 0.636239 | | 7 2 | 2 1 | 26 | | -0.288993 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003702 | | 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003412 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.003367 | | 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003412 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008907 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.003367 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.008034 | | 5 2 1 3 | 4 3 3 1 | 60 42 | (+) 7030 | 0.003523 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.003412 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003702 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.006207 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.005752 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004612 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004948 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.004128 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004019 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.005809 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.004897 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.007127 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.006925 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.003433 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.003925 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.005218 | | 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.003342 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.003421 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004612 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004948 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.006207 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.005752 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.004897 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.004128 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004019 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.005809 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.005218 | | 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.003342 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.003421 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.007127 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.006925 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.003433 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.003925 | | 8 1 1 1 | 5 3 1 3 | 5 57 | (+) 41473 | -0.003731 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003337 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.005123 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | -0.004020 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.003233 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.010769 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.005629 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.006672 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.008705 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.009835 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.005069 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.006921 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.003541 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | -0.004151 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.005635 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.006176 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.006774 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.004180 | | 7 1 2 1 | 14 3 1 3 | 38 57 | (-) 41506 | -0.003253 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.009031 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.003556 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.007705 | | 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.004835 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004026 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.012850 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006670 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.006979 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003824 | | 8 2 1 2 | 5 13 2 1 | 13 94 | (+) 44145 | -0.003731 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003337 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.005123 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | -0.004020 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.003233 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.012850 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006670 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.006979 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003824 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.008705 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.009835 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.005069 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.006921 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.003541 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | -0.004151 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.005635 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.006176 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.006774 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.004180 | | 6 2 3 2 | 6 13 1 1 | 46 94 | (-) 44178 | -0.003253 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.009031 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.003556 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.007705 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.008907 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.010769 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.005629 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.008034 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.006672 | | 4 2 5 2 | 7 13 2 1 | 71 94 | (+) 44203 | -0.003523 | | 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.004835 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004026 | | 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.003412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199357 Printed all double excitations greater than 0.003204 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1762 % Double Excitation Contribution (+/-): 0.2190 % / 0.6048 % ||T1||/||T2|| : 10.9725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.653101 | | 6 3 | 2 1 | 42 | | -0.258308 | | 7 2 | 1 1 | 25 | | -0.653101 | | 7 2 | 2 1 | 26 | | 0.258308 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 26 12 1 1 | 26 36 | (-) 5976 | 0.003723 | | 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003875 | | 1 3 5 2 | 1 11 1 1 | 117 35 | (-) 5897 | -0.003684 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.004074 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.003815 | | 5 2 1 3 | 19 3 2 1 | 47 42 | (-) 7017 | 0.003684 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.009369 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.003815 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.008972 | | 5 2 1 3 | 4 3 3 1 | 60 42 | (+) 7030 | -0.003907 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.004074 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | 0.004270 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | 0.003875 | | 1 2 5 3 | 25 3 1 1 | 141 42 | (-) 7111 | -0.003723 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.004901 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.005202 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004901 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.005202 | | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.013614 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.008453 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.008165 | | 6 3 1 1 | 16 4 2 3 | 32 34 | (-) 15694 | -0.004007 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (+) 13789 | 0.008456 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.008442 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | -0.005593 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.007608 | | 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | -0.005593 | | 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | 0.004891 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.007586 | | 5 4 2 2 | 20 6 1 1 | 68 51 | (-) 17668 | -0.004699 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.007295 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | 0.004021 | | 6 1 1 3 | 8 23 1 1 | 8 76 | (+) 20458 | -0.003870 | | 6 1 1 3 | 8 23 1 1 | 8 76 | (-) 20458 | 0.004699 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004901 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | -0.005202 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.004901 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.005202 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.013614 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.008453 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.008165 | | 7 2 1 1 | 16 4 2 3 | 32 34 | (-) 28462 | 0.004007 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.008442 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.007608 | | 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | -0.004891 | | 7 1 1 2 | 12 14 3 1 | 44 59 | (+) 31324 | -0.003870 | | 7 1 1 2 | 12 14 3 1 | 44 59 | (-) 31324 | 0.004699 | | 3 1 5 2 | 7 3 1 1 | 91 48 | (-) 30117 | -0.004699 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.007586 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.007295 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.004021 | | 8 1 1 1 | 5 3 1 3 | 5 57 | (+) 41473 | 0.003995 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.005455 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | 0.004282 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | -0.011940 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.006803 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.006987 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.009465 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.010860 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.005370 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.007438 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.003684 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.004312 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.005925 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | -0.006640 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | 0.007341 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | -0.004462 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.009910 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.003963 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.008283 | | 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.005104 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.004459 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.013781 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.007062 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.007455 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | -0.003993 | | 8 2 1 2 | 5 13 2 1 | 13 94 | (+) 44145 | -0.003995 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.005455 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | -0.004282 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.013781 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.007062 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.007455 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003993 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.009465 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.010860 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.005370 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.007438 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.003684 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | -0.004312 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.005925 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.006640 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.007341 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.004462 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.009910 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.003963 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.008283 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.009369 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.011940 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.006803 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.008972 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.006987 | | 4 2 5 2 | 7 13 2 1 | 71 94 | (+) 44203 | -0.003907 | | 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.005104 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004459 | | 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.004270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199175 Printed all double excitations greater than 0.003630 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0319 % Double Excitation Contribution (+/-): 0.2297 % / 0.7385 % ||T1||/||T2|| : 10.1141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.982276 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.024690 | | 1 3 5 2 | 1 11 1 1 | 117 35 | (-) 5897 | 0.021724 | | 5 2 1 3 | 19 3 2 1 | 47 42 | (-) 7017 | 0.021724 | | 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.024690 | | 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | -0.021189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.199030 Printed all double excitations greater than 0.019678 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 167 Number of t2 amplitudes : 59442 Total number of amplitudes in ccsd : 59609 Iter. 1: Coupled cluster RSTAR energy : -108.5751379186471297 Iter. 1: Coupled cluster CCSD energy : -108.5801751834173245 Iter. 2: Coupled cluster CCSD energy : -108.5847873251882731 Iter. 3: Coupled cluster CCSD energy : -108.5847506484107186 Iter. 4: Coupled cluster CCSD energy : -108.5847565359706550 Iter. 5: Coupled cluster CCSD energy : -108.5847666515126377 Iter. 6: Coupled cluster CCSD energy : -108.5847677728559688 Iter. 7: Coupled cluster CCSD energy : -108.5847678919071058 Iter. 8: Coupled cluster CCSD energy : -108.5847678606889986 Iter. 9: Coupled cluster CCSD energy : -108.5847678570630137 CCSD energy converged to within 0.10D-07 is -108.584767857063 Final 2-norm of the CC vector function: 4.82151409D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.1504570805 Total RSTAR energy: -108.5751379186 Total CCSD energy: -108.5847678571 +--------------------------------------------+ ! 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: 59609 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 0.6412016298 17.4479839040 2 0.6456655892 17.5694544178 3 0.7314418467 19.9035451168 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.943566227283753 @@ 1 2 -107.939102267901347 @@ 1 3 -107.853326010399329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2574 % Double Excitation Contribution : 4.7426 % ||T1||/||T2|| : 4.4817 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 | 55 | | 0.758295 | | 1 1 | 2 3 | 56 | | -0.275110 | | 5 5 | 1 2 | 140 | | -0.542285 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.046900 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.047565 | | 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.053426 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.047565 | | 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.053426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.195200 Printed all double excitations greater than 0.043555 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7688 % Double Excitation Contribution : 4.2312 % ||T1||/||T2|| : 4.7575 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 | 55 | | 0.653033 | | 5 5 | 1 2 | 140 | | 0.705095 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.044187 | | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.084988 | | 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.041514 | | 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.049595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.195723 Printed all double excitations greater than 0.041140 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0864 % Double Excitation Contribution : 4.9136 % ||T1||/||T2|| : 4.3991 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 | 56 | | 0.914427 | | 5 5 | 1 2 | 140 | | -0.250838 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.075671 | | 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.045624 | | 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.050143 | | 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | -0.056798 | | 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.050143 | | 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | -0.056798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.195025 Printed all double excitations greater than 0.044333 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 119051 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 0.5697689896 15.5042028878 2 0.6353470983 17.2886739974 3 0.7205200687 19.6063484196 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.014998867430748 @@ 1 2 -107.949420758803853 @@ 1 3 -107.864247788390713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1303 % Double Excitation Contribution (+/-): 0.2428 % / 0.6269 % ||T1||/||T2|| : 10.6763 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 | 55 | | 0.774309 | | 5 5 | 1 2 | 140 | | 0.590277 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | 0.018964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.199128 Printed all double excitations greater than 0.018651 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4781 % Double Excitation Contribution (+/-): 0.3330 % / 1.1889 % ||T1||/||T2|| : 8.0440 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 | 55 | | -0.571072 | | 1 1 | 2 3 | 56 | | 0.387844 | | 5 5 | 1 2 | 140 | | 0.702267 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | -0.036702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198472 Printed all double excitations greater than 0.024673 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4391 % Double Excitation Contribution (+/-): 0.3495 % / 1.2115 % ||T1||/||T2|| : 7.9413 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 | 56 | | 0.897710 | | 5 5 | 1 2 | 140 | | -0.343328 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.025596 | | 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.030534 | | 1 6 5 2 | 2 2 2 1 | 145 86 | (-) 39695 | 0.028098 | | 1 7 5 3 | 2 2 2 1 | 145 102 | (-) 39711 | 0.028098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.198433 Printed all double excitations greater than 0.024987 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 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 0.6059533723 16.4888300274 2 0.6362657612 17.3136720877 3 0.8149491928 22.1758955968 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.978814484747460 @@ 2 2 -107.948502095860334 @@ 2 3 -107.769818664265230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0967 % Double Excitation Contribution : 4.9033 % ||T1||/||T2|| : 4.4039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.940807 | | 6 5 | 2 2 | 98 | | -0.206441 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.050788 | | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.074941 | | 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.064442 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.049699 | | 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.056258 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.046884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.195035 Printed all double excitations greater than 0.044287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4174 % Double Excitation Contribution : 4.5826 % ||T1||/||T2|| : 4.5631 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 | 31 | | 0.962046 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.080913 | | 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.047464 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.049322 | | 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.056928 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.049753 | | 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.057022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.195364 Printed all double excitations greater than 0.042814 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0697 % Double Excitation Contribution : 3.9303 % ||T1||/||T2|| : 4.9440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.962325 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.045499 | | 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | 0.056670 | | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.055751 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.042568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.196030 Printed all double excitations greater than 0.039650 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 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 0.5231396845 14.2353549514 2 0.6252652476 17.0143328856 3 0.8047336599 21.8979168062 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.061628172525204 @@ 2 2 -107.959502609463655 @@ 2 3 -107.780034197162522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0020 % Double Excitation Contribution (+/-): 0.1760 % / 0.8220 % ||T1||/||T2|| : 9.9599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.914071 | | 6 5 | 2 2 | 98 | | -0.365798 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.022830 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.023825 | | 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.026940 | | 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.022295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198999 Printed all double excitations greater than 0.019980 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6324 % Double Excitation Contribution (+/-): 0.2969 % / 1.0707 % ||T1||/||T2|| : 8.4923 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 | 31 | | 0.973851 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.027922 | | 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.024795 | | 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.025116 | | 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.028323 | | 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.024924 | | 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.028563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198628 Printed all double excitations greater than 0.023389 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7596 % Double Excitation Contribution (+/-): 0.3040 % / 0.9364 % ||T1||/||T2|| : 8.9230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.959875 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 15 3 3 | 39 69 | (-) 7655 | -0.023150 | | 1 1 2 1 | 21 14 1 3 | 66 68 | (-) 7570 | -0.023458 | | 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.022632 | | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.023767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.198756 Printed all double excitations greater than 0.022275 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 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 0.6059533723 16.4888300274 2 0.6362657612 17.3136720877 3 0.8149491928 22.1758955968 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.978814484747446 @@ 3 2 -107.948502095860547 @@ 3 3 -107.769818664265216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0967 % Double Excitation Contribution : 4.9033 % ||T1||/||T2|| : 4.4039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.940807 | | 7 5 | 2 2 | 98 | | -0.206441 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.050788 | | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.049699 | | 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.056258 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.074941 | | 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.064442 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.046884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.195035 Printed all double excitations greater than 0.044287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4174 % Double Excitation Contribution : 4.5826 % ||T1||/||T2|| : 4.5631 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 | 31 | | 0.962046 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.080913 | | 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.047464 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.049753 | | 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.057022 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.049322 | | 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.056928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.195364 Printed all double excitations greater than 0.042814 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0697 % Double Excitation Contribution : 3.9303 % ||T1||/||T2|| : 4.9440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.962325 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.045499 | | 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | 0.056670 | | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.042568 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.055751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.196030 Printed all double excitations greater than 0.039650 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 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 0.5231396845 14.2353549514 2 0.6252652476 17.0143328856 3 0.8047336599 21.8979168062 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.061628172525189 @@ 3 2 -107.959502609463840 @@ 3 3 -107.780034197162507 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0020 % Double Excitation Contribution (+/-): 0.1760 % / 0.8220 % ||T1||/||T2|| : 9.9599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.914071 | | 7 5 | 2 2 | 98 | | -0.365798 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.023825 | | 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.026940 | | 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.022830 | | 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.022295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198999 Printed all double excitations greater than 0.019980 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6324 % Double Excitation Contribution (+/-): 0.2969 % / 1.0707 % ||T1||/||T2|| : 8.4923 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 | 31 | | 0.973851 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.027922 | | 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.024795 | | 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.024924 | | 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.028563 | | 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.025116 | | 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.028323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198628 Printed all double excitations greater than 0.023389 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7596 % Double Excitation Contribution (+/-): 0.3040 % / 0.9364 % ||T1||/||T2|| : 8.9230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.959875 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 27 3 3 | 31 81 | (-) 8991 | -0.023150 | | 1 1 3 1 | 5 26 1 3 | 58 80 | (-) 8906 | -0.023458 | | 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.022632 | | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.023767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.198756 Printed all double excitations greater than 0.022275 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49540 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 0.8302416602 22.5920248035 2 0.8341781923 22.6991432891 3 1.0013349294 27.2477094862 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.754526196838711 @@ 4 2 -107.750589664804153 @@ 4 3 -107.583432927682381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2277 % Double Excitation Contribution : 3.7723 % ||T1||/||T2|| : 5.0506 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 | 40 | | 0.689208 | | 3 2 | 1 1 | 25 | | 0.689208 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.041192 | | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.039359 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.039359 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.041192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.196191 Printed all double excitations greater than 0.038845 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2061 % Double Excitation Contribution : 3.7939 % ||T1||/||T2|| : 5.0357 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 | 40 | | 0.689617 | | 3 2 | 1 1 | 25 | | -0.689617 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.040552 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.040552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.196169 Printed all double excitations greater than 0.038956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8361 % Double Excitation Contribution : 6.1639 % ||T1||/||T2|| : 3.9017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | 0.965499 | +-----------------------------------------------------------------------------+ | 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | 0.062395 | | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.081898 | | 8 1 1 5 | 5 10 3 2 | 21 153 | 48195 | 0.050506 | | 8 1 1 5 | 6 10 3 2 | 22 153 | 48196 | -0.056551 | | 7 1 2 5 | 13 10 1 2 | 37 153 | 48211 | 0.050506 | | 7 1 2 5 | 14 10 1 2 | 38 153 | 48212 | -0.056551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.193738 Printed all double excitations greater than 0.049654 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 99010 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 0.8215268517 22.3548827992 2 0.8352574150 22.7285104349 3 0.9891708365 26.9167076816 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.763241005407679 @@ 4 2 -107.749510442020792 @@ 4 3 -107.595597020549931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8485 % Double Excitation Contribution (+/-): 0.2712 % / 0.8803 % ||T1||/||T2|| : 9.2653 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 | 40 | | 0.696129 | | 3 2 | 1 1 | 25 | | 0.696129 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.005534 | | 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.006292 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006634 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006857 | | 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.005837 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004303 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.007817 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (+) 1778 | -0.004821 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.009382 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.012105 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.011899 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006634 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.005837 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006857 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.005534 | | 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.006292 | | 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | 0.005355 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | 0.006332 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | 0.005355 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.007169 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.009714 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (+) 6034 | -0.004321 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | 0.005980 | | 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.005154 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004303 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.007817 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.012105 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (+) 10880 | -0.004821 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.009382 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.011899 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | 0.007169 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | 0.009714 | | 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | -0.005154 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (+) 10910 | -0.004321 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.005980 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | 0.013900 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.020998 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.007666 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.007879 | | 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.005073 | | 4 1 1 1 | 6 5 1 3 | 6 59 | (-) 16610 | 0.004922 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.009690 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.012004 | | 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | 0.005130 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.013121 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.017673 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005764 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.007897 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.009086 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.012867 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006938 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.015956 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.008571 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.009781 | | 3 1 2 1 | 10 5 1 3 | 34 59 | (-) 16638 | 0.004714 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006219 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.004948 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.014456 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.005763 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.006517 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.009192 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.009963 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.014456 | | 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.006517 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.009963 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.013121 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.017673 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.005764 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.007897 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.009086 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.012867 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.006938 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006219 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | -0.004948 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.015956 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.008571 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.009781 | | 3 2 2 2 | 10 14 1 1 | 34 95 | (-) 19158 | 0.004714 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.013900 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.020998 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.007666 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.007879 | | 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005073 | | 8 2 5 2 | 7 13 1 1 | 61 94 | (-) 19115 | 0.004922 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009690 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.012004 | | 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | 0.005130 | | 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | -0.005763 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.009192 | | 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | -0.004664 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.012491 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.012396 | | 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | 0.004664 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.012491 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.012396 | | 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.004938 | | 3 2 5 5 | 5 1 2 2 | 104 100 | (-) 35624 | -0.004390 | | 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.004938 | | 3 2 5 5 | 1 5 2 2 | 100 104 | (-) 36076 | 0.004390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.198845 Printed all double excitations greater than 0.004292 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7649 % Double Excitation Contribution (+/-): 0.2805 % / 0.9546 % ||T1||/||T2|| : 8.9422 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 | 40 | | 0.698818 | | 3 2 | 1 1 | 25 | | -0.698818 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | -0.005850 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.005703 | | 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | -0.006470 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.005703 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | 0.006470 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | -0.004768 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | 0.008378 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (+) 1778 | 0.005038 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.009777 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | 0.013208 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.012871 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.005703 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006470 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.005703 | | 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.006470 | | 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | 0.005561 | | 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | 0.004470 | | 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | -0.005561 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.007619 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.010214 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (+) 6034 | -0.004829 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | 0.006357 | | 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.005201 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004768 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.008378 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.013208 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (+) 10880 | -0.005038 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.009777 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.012871 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.007619 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.010214 | | 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005201 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (+) 10910 | 0.004829 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.006357 | | 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | 0.005099 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.013793 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.021205 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.007473 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.007792 | | 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | -0.005099 | | 4 1 1 1 | 6 5 1 3 | 6 59 | (-) 16610 | -0.004979 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.009701 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.012014 | | 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | -0.005147 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.013012 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.017743 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | 0.005722 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | -0.007917 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | -0.009037 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.012941 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.007003 | | 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | -0.005099 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.018624 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.008773 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.010042 | | 3 1 2 1 | 10 5 1 3 | 34 59 | (-) 16638 | -0.004772 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006328 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | 0.004953 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | -0.015692 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | -0.006045 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | 0.006383 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.010311 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010125 | | 2 1 3 1 | 11 5 1 3 | 50 59 | (+) 16654 | 0.004608 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.015692 | | 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.006383 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010125 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.013012 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.017743 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.005722 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.007917 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.009037 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.012941 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.007003 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006328 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | -0.004953 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.018624 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.008773 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.010042 | | 3 2 2 2 | 10 14 1 1 | 34 95 | (-) 19158 | 0.004772 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.013793 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.021205 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.007473 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.007792 | | 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005099 | | 8 2 5 2 | 7 13 1 1 | 61 94 | (-) 19115 | 0.004979 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009701 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.012014 | | 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | 0.005147 | | 4 3 1 3 | 2 11 2 1 | 10 107 | (+) 19974 | 0.004608 | | 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | -0.006045 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.010311 | | 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | -0.004604 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.012365 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.012695 | | 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004604 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | 0.012365 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.012695 | | 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.004989 | | 3 2 5 5 | 5 1 2 2 | 104 100 | (-) 35624 | 0.004546 | | 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.004989 | | 3 2 5 5 | 1 5 2 2 | 100 104 | (-) 36076 | 0.004546 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.004886 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | 0.005285 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.004886 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.005285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198761 Printed all double excitations greater than 0.004445 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6563 % Double Excitation Contribution (+/-): 0.2481 % / 1.0956 % ||T1||/||T2|| : 8.5686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | 0.984946 | +-----------------------------------------------------------------------------+ | 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | -0.024430 | | 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.025506 | | 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | 0.028856 | | 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.025506 | | 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | 0.028856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198652 Printed all double excitations greater than 0.023184 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59136 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6117404271 16.6463037974 2 0.6416181080 17.4593168536 3 0.7284762573 19.8228473263 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.973027430007861 @@ 5 2 -107.943149749035939 @@ 5 3 -107.856291599722169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4246 % Double Excitation Contribution : 4.5754 % ||T1||/||T2|| : 4.5669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.753970 | | 5 1 | 1 3 | 57 | | 0.577177 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.062440 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.051179 | | 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.061480 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.082633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.195371 Printed all double excitations greater than 0.042780 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8171 % Double Excitation Contribution : 5.1829 % ||T1||/||T2|| : 4.2772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | -0.562222 | | 1 5 | 2 2 | 145 | | 0.311992 | | 5 1 | 1 3 | 57 | | 0.723988 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.057930 | | 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.047921 | | 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.047921 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.057348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.194748 Printed all double excitations greater than 0.045532 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1483 % Double Excitation Contribution : 4.8517 % ||T1||/||T2|| : 4.4285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 145 | | 0.913696 | | 5 1 | 1 3 | 57 | | -0.262513 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 144 83 | 14084 | 0.049855 | | 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | -0.055983 | | 6 3 2 3 | 12 3 1 1 | 96 99 | 16756 | 0.049855 | | 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | -0.055983 | | 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.071005 | | 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | 0.047571 | | 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.058549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.195088 Printed all double excitations greater than 0.044053 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118102 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5696110984 15.4999064477 2 0.6370688676 17.3355257239 3 0.6863705575 18.6770929494 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.015156758702815 @@ 5 2 -107.947698989483271 @@ 5 3 -107.898397299603261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1634 % Double Excitation Contribution (+/-): 0.1654 % / 0.6712 % ||T1||/||T2|| : 10.8875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.773340 | | 5 1 | 1 3 | 57 | | 0.586029 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 2 3 | 33 56 | (-) 9383 | -0.003991 | | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.011630 | | 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | -0.011394 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.010932 | | 5 1 1 1 | 26 3 2 3 | 54 57 | (-) 9574 | -0.004047 | | 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.008139 | | 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | 0.006564 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.007114 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.010932 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.007114 | | 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | -0.009409 | | 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | 0.007315 | | 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | 0.005781 | | 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | -0.009560 | | 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | 0.007762 | | 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | -0.005755 | | 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | -0.005667 | | 1 1 5 1 | 8 8 1 3 | 124 62 | (-) 10494 | 0.004689 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.008536 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.011466 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.004936 | | 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.004975 | | 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | -0.006517 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.007714 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.014663 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.009209 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.018000 | | 1 2 5 2 | 21 4 1 1 | 137 85 | (+) 14417 | -0.004271 | | 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | -0.006846 | | 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.004735 | | 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.004975 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.008536 | | 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | -0.006517 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.011466 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.004936 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.007714 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.014663 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.009209 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.018000 | | 6 3 2 3 | 5 5 1 1 | 89 101 | (+) 17089 | -0.004271 | | 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | -0.006846 | | 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.004735 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.012264 | | 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.008142 | | 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.005563 | | 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.009231 | | 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | -0.007926 | | 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.010453 | | 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | -0.006469 | | 5 5 1 5 | 14 6 2 2 | 42 145 | (-) 24522 | 0.004806 | | 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | 0.007239 | | 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | -0.005528 | | 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | -0.009766 | | 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.011440 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.012264 | | 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.008142 | | 1 5 5 5 | 17 3 1 2 | 133 142 | (+) 24103 | -0.003702 | | 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | -0.004865 | | 1 5 5 5 | 11 5 1 2 | 127 144 | (-) 24437 | 0.007815 | | 1 5 5 5 | 8 6 1 2 | 124 145 | (+) 24604 | -0.005578 | | 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.007884 | | 6 2 1 1 | 12 3 1 2 | 12 18 | (-) 30340 | -0.003988 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.010712 | | 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.010286 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008319 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (+) 33864 | 0.005357 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.008604 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.010823 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.004476 | | 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.006380 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.007847 | | 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | 0.006198 | | 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | -0.004856 | | 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.008959 | | 5 6 2 5 | 26 3 1 2 | 74 99 | (+) 39636 | -0.003676 | | 5 6 2 5 | 24 4 1 2 | 72 100 | (+) 39748 | -0.005921 | | 5 6 2 5 | 20 6 1 2 | 68 102 | (-) 39972 | 0.003877 | | 8 6 3 5 | 2 2 1 2 | 78 98 | (+) 39526 | -0.004069 | | 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.004954 | | 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | -0.004954 | | 7 3 1 1 | 4 3 2 2 | 20 18 | (-) 43116 | -0.003988 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.010712 | | 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.010286 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.010823 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.004476 | | 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.006380 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.008319 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (+) 47528 | 0.005357 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.008604 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.007847 | | 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | 0.006198 | | 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | -0.004856 | | 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | -0.004954 | | 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.008959 | | 5 7 3 5 | 26 3 1 2 | 82 99 | (+) 52412 | -0.003676 | | 5 7 3 5 | 24 4 1 2 | 80 100 | (+) 52524 | -0.005921 | | 5 7 3 5 | 20 6 1 2 | 76 102 | (-) 52748 | 0.003877 | | 3 7 5 5 | 2 2 1 2 | 86 98 | (+) 52302 | 0.004069 | | 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.004954 | | 6 8 3 5 | 1 1 1 2 | 41 63 | (+) 58431 | -0.004069 | | 6 8 3 5 | 16 1 1 2 | 56 63 | (+) 58446 | -0.004069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.199162 Printed all double excitations greater than 0.003659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4453 % Double Excitation Contribution (+/-): 0.3196 % / 1.2350 % ||T1||/||T2|| : 7.9576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | -0.578174 | | 1 5 | 2 2 | 145 | | 0.376384 | | 5 1 | 1 3 | 57 | | 0.703537 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.028933 | | 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | 0.027975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198439 Printed all double excitations greater than 0.024937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3001 % Double Excitation Contribution (+/-): 0.1790 % / 0.5209 % ||T1||/||T2|| : 11.9109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | -0.616884 | | 6 2 | 2 1 | 86 | | 0.317253 | | 7 3 | 1 1 | 101 | | -0.616884 | | 7 3 | 2 1 | 102 | | 0.317253 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.008242 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008434 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006830 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.009341 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.007536 | | 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | 0.005035 | | 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | -0.004195 | | 1 2 5 2 | 3 2 1 1 | 119 83 | (-) 14059 | 0.003385 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.006205 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.010765 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.005422 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.004804 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (+) 14086 | 0.003921 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | -0.005351 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.005450 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.006359 | | 1 2 5 2 | 5 2 2 1 | 148 83 | (-) 14088 | -0.003890 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010990 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.003866 | | 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.004195 | | 5 3 1 3 | 15 3 3 1 | 71 99 | (-) 16731 | 0.003385 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.009341 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.007536 | | 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.005035 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.006205 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.010765 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.005422 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.004804 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (+) 16758 | 0.003921 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.005351 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | -0.005450 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | 0.006359 | | 6 3 2 3 | 16 3 1 1 | 100 99 | (-) 16760 | -0.003890 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003866 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.008374 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008434 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.007356 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.006830 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | 0.004368 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010990 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.008242 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003899 | | 1 3 5 3 | 7 4 1 1 | 123 100 | (+) 16953 | -0.003351 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.006796 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.006307 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.006796 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.006307 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.004407 | | 6 2 1 1 | 2 3 2 2 | 18 18 | (-) 30346 | 0.003717 | | 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.004407 | | 6 2 1 1 | 8 3 3 2 | 40 18 | (-) 30368 | -0.003717 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | 0.007050 | | 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | -0.005131 | | 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | -0.005266 | | 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.004017 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004197 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.006664 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004190 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007050 | | 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.005123 | | 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.005266 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | 0.005275 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.004960 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.005522 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.006086 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.004768 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004383 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.006728 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.005243 | | 2 1 5 2 | 6 8 2 1 | 105 53 | (+) 34423 | 0.003557 | | 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.003600 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.004547 | | 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | -0.004004 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.005020 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | -0.006728 | | 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.005243 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.004547 | | 5 4 2 3 | 10 5 1 1 | 58 77 | (-) 37112 | 0.004004 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.006796 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.006307 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.006796 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.006307 | | 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.004407 | | 7 3 1 1 | 13 3 1 2 | 13 18 | (-) 43109 | -0.003717 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.004407 | | 7 3 1 1 | 10 3 2 2 | 26 18 | (-) 43122 | -0.003717 | | 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | -0.005131 | | 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | 0.004017 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004197 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.006664 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | 0.007050 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004190 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007050 | | 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | -0.005266 | | 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.005123 | | 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | -0.005266 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | -0.006728 | | 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.005243 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.004547 | | 3 4 5 2 | 15 4 2 1 | 114 49 | (-) 46744 | 0.004004 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.005020 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.005275 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.004960 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.005522 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.006086 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.004768 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004383 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.006728 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.005243 | | 3 1 5 3 | 5 8 1 1 | 89 61 | (+) 48087 | 0.003557 | | 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.003600 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.004547 | | 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | 0.004004 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.008374 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.007356 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | -0.004368 | | 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | -0.003899 | | 8 2 1 3 | 3 2 3 1 | 19 41 | (+) 56825 | 0.003351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.199299 Printed all double excitations greater than 0.003346 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5732109163 15.5978624763 2 0.6357197582 17.2988145908 3 0.8464904343 23.0341764367 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.011556940781858 @@ 6 2 -107.949048098843122 @@ 6 3 -107.738277422804799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2464 % Double Excitation Contribution : 4.7536 % ||T1||/||T2|| : 4.4763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.227915 | | 6 1 | 1 3 | 33 | | 0.906395 | | 6 1 | 2 3 | 34 | | -0.267824 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.044683 | | 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.051362 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.060487 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.069020 | | 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.051854 | | 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | 0.043834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.195189 Printed all double excitations greater than 0.043605 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6221 % Double Excitation Contribution : 4.3779 % ||T1||/||T2|| : 4.6735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.944808 | | 6 1 | 1 3 | 33 | | -0.199167 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.055122 | | 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.048647 | | 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.048098 | | 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.055569 | | 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.050262 | | 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.048832 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | 0.061817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195573 Printed all double excitations greater than 0.041847 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7932 % Double Excitation Contribution : 4.2068 % ||T1||/||T2|| : 4.7719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.967684 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.051136 | | 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.043329 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.065983 | | 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.046412 | | 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | 0.056760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195748 Printed all double excitations greater than 0.041021 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5262832694 14.3208962464 2 0.6290527200 17.1173952534 3 0.8388666312 22.8267222025 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.058484587681662 @@ 6 2 -107.955715137019524 @@ 6 3 -107.745901225864003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9591 % Double Excitation Contribution (+/-): 0.2096 % / 0.8314 % ||T1||/||T2|| : 9.7502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.913204 | | 6 1 | 2 3 | 34 | | -0.367067 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.024136 | | 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.027148 | | 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | -0.022459 | | 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.020600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198956 Printed all double excitations greater than 0.020405 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7142 % Double Excitation Contribution (+/-): 0.2121 % / 1.0736 % ||T1||/||T2|| : 8.7621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.978010 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | -0.028416 | | 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.024762 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.025078 | | 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | -0.028493 | | 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | -0.036971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198710 Printed all double excitations greater than 0.022678 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6799 % Double Excitation Contribution (+/-): 0.3228 % / 0.9973 % ||T1||/||T2|| : 8.6460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.950906 | | 6 1 | 2 3 | 34 | | -0.217846 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.025401 | | 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.025235 | | 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | -0.024417 | | 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | -0.028788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198676 Printed all double excitations greater than 0.022979 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5732109163 15.5978624763 2 0.6357197582 17.2988145908 3 0.8464904343 23.0341764367 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.011556940781858 @@ 7 2 -107.949048098843306 @@ 7 3 -107.738277422804671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2464 % Double Excitation Contribution : 4.7536 % ||T1||/||T2|| : 4.4763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.227915 | | 7 1 | 1 3 | 33 | | 0.906395 | | 7 1 | 2 3 | 34 | | -0.267824 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.069020 | | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.060487 | | 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.051362 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.044683 | | 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.051854 | | 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.043834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.195189 Printed all double excitations greater than 0.043605 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6221 % Double Excitation Contribution : 4.3779 % ||T1||/||T2|| : 4.6735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.944808 | | 7 1 | 1 3 | 33 | | -0.199167 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.055569 | | 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.048098 | | 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.048647 | | 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.055122 | | 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.050262 | | 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.048832 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | 0.061817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195573 Printed all double excitations greater than 0.041847 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7932 % Double Excitation Contribution : 4.2068 % ||T1||/||T2|| : 4.7719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.967684 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.065983 | | 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.046412 | | 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | 0.056760 | | 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.043329 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.051136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195748 Printed all double excitations greater than 0.041021 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5262832694 14.3208962464 2 0.6290527200 17.1173952534 3 0.8388666312 22.8267222025 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.058484587681647 @@ 7 2 -107.955715137019709 @@ 7 3 -107.745901225863960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9591 % Double Excitation Contribution (+/-): 0.2096 % / 0.8314 % ||T1||/||T2|| : 9.7502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.913204 | | 7 1 | 2 3 | 34 | | -0.367067 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | -0.022459 | | 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.027148 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.024136 | | 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.020600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198956 Printed all double excitations greater than 0.020405 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7142 % Double Excitation Contribution (+/-): 0.2121 % / 1.0736 % ||T1||/||T2|| : 8.7621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.978010 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | -0.028493 | | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.025078 | | 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.024762 | | 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | -0.028416 | | 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | -0.036971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198710 Printed all double excitations greater than 0.022678 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6799 % Double Excitation Contribution (+/-): 0.3228 % / 0.9973 % ||T1||/||T2|| : 8.6460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.950906 | | 7 1 | 2 3 | 34 | | -0.217846 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.025401 | | 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | -0.024417 | | 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | -0.028788 | | 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.025235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198676 Printed all double excitations greater than 0.022979 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49532 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7480138858 20.3544932408 2 0.7522781374 20.4705294290 3 1.0005817669 27.2272148935 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.836753971264585 @@ 8 2 -107.832489719683934 @@ 8 3 -107.584186090130146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3017 % Double Excitation Contribution : 2.6983 % ||T1||/||T2|| : 6.0050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | -0.644827 | | 6 3 | 2 1 | 42 | | 0.260913 | | 7 2 | 1 1 | 25 | | 0.644827 | | 7 2 | 2 1 | 26 | | -0.260913 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.009117 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.007534 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | -0.008203 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.010868 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.008169 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.010181 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.008169 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.008821 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.006884 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.007534 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | 0.008203 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.010868 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.010181 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.008169 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.008169 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.008821 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.006884 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.009117 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.013884 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.013216 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.013884 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.013216 | | 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.007724 | | 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.007724 | | 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.013417 | | 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.012623 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.008331 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.014796 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.014797 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.014797 | | 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.009422 | | 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.009422 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.013973 | | 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.010043 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.013973 | | 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.010043 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.009041 | | 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | -0.007219 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.009041 | | 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.007219 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.007966 | | 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | 0.007336 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.013884 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.013216 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.013884 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.013216 | | 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.007724 | | 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.007724 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.014797 | | 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.013417 | | 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.009422 | | 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.012623 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.008331 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.014796 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.014797 | | 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.009422 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.013973 | | 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.010043 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.009041 | | 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | 0.007219 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.013973 | | 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.010043 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.009041 | | 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.007219 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.007966 | | 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | -0.007336 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.007534 | | 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | 0.007140 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.008203 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.019403 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.011461 | | 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.012068 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.008169 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.007062 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.020908 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.015029 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.010868 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.012359 | | 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.014936 | | 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | -0.008909 | | 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | 0.007108 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.020182 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.007240 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.017885 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.008821 | | 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.011423 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.006884 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.008194 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.025696 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.016517 | | 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.012716 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.008169 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.010161 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.007534 | | 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | -0.007140 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.008203 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.025696 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.016517 | | 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.012716 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.008169 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.010161 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.020908 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.015029 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.010868 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.012359 | | 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.014936 | | 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | 0.008909 | | 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | -0.007108 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.020182 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.007240 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.017885 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.008821 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.019403 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.011461 | | 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.012068 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.008169 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.007062 | | 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.011423 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.006884 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.008194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.197283 Printed all double excitations greater than 0.006571 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4130 % Double Excitation Contribution : 3.5870 % ||T1||/||T2|| : 5.1844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.648961 | | 6 3 | 2 1 | 42 | | -0.242736 | | 7 2 | 1 1 | 25 | | 0.648961 | | 7 2 | 2 1 | 26 | | -0.242736 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.047311 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.047311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.196380 Printed all double excitations greater than 0.037879 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1497 % Double Excitation Contribution : 4.8503 % ||T1||/||T2|| : 4.4291 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.971002 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | -0.055653 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.048827 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.048827 | | 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | -0.055653 | | 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | 0.050037 | | 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | 0.054314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195089 Printed all double excitations greater than 0.044047 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 98992 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7178776524 19.5344446146 2 0.7447380747 20.2653538872 3 0.9871535184 26.8618136623 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.866890204686044 @@ 8 2 -107.840029782335563 @@ 8 3 -107.597614338705100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2773 % Double Excitation Contribution (+/-): 0.1548 % / 0.5679 % ||T1||/||T2|| : 11.7209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.633677 | | 6 3 | 2 1 | 42 | | -0.293919 | | 7 2 | 1 1 | 25 | | 0.633677 | | 7 2 | 2 1 | 26 | | -0.293919 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003751 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007040 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.006811 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003751 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.006812 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006583 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004423 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.005439 | | 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.004080 | | 6 3 1 1 | 13 3 1 2 | 13 18 | (-) 13851 | 0.003643 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.006557 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.004744 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004308 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.007239 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.006831 | | 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | 0.004412 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.006357 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.003764 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004154 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.006607 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.004651 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004015 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.003774 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | 0.003548 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.006494 | | 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004668 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.004378 | | 5 1 2 3 | 10 24 1 1 | 58 77 | (-) 20622 | -0.003627 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003637 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004423 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.005439 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.006812 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006583 | | 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.004080 | | 7 2 1 1 | 8 3 3 2 | 40 18 | (-) 26646 | 0.003643 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.006831 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.006557 | | 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | 0.004412 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.004744 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004308 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.007239 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.006494 | | 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004668 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.004378 | | 3 1 5 2 | 15 4 2 1 | 114 49 | (-) 30254 | -0.003627 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.006357 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.003764 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004154 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.006607 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.004651 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004015 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.003774 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | 0.003548 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003637 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.003848 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.004372 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | -0.003492 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004056 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.009289 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.005541 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.005788 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.004125 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003426 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.007897 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.009652 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.004483 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.007150 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005382 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | -0.003791 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.005956 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.005860 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.007005 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.004292 | | 7 1 2 1 | 14 3 1 3 | 38 57 | (-) 41506 | -0.003435 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.009409 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.008468 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.004463 | | 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.005514 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | 0.003419 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.003937 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.012301 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.007032 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.006466 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004434 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.003848 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.004372 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | -0.003492 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004056 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.012301 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.007032 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.006466 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004434 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.007897 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.009652 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.004483 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.007150 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005382 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | -0.003791 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.005956 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.005860 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.007005 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.004292 | | 6 2 3 2 | 6 13 1 1 | 46 94 | (-) 44178 | -0.003435 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.009409 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.008468 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.004463 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007040 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.009289 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.005541 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.006811 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.005788 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.004125 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003426 | | 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.005514 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | -0.003419 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.003937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199276 Printed all double excitations greater than 0.003400 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9033 % Double Excitation Contribution (+/-): 0.1893 % / 0.9073 % ||T1||/||T2|| : 9.4966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.648896 | | 6 3 | 2 1 | 42 | | -0.265846 | | 7 2 | 1 1 | 25 | | -0.648896 | | 7 2 | 2 1 | 26 | | 0.265846 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.024287 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.024287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198900 Printed all double excitations greater than 0.020944 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4359 % Double Excitation Contribution (+/-): 0.1825 % / 1.3816 % ||T1||/||T2|| : 7.9331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.980803 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.028551 | | 1 3 5 2 | 1 11 1 1 | 117 35 | (-) 5897 | 0.025743 | | 5 2 1 3 | 19 3 2 1 | 47 42 | (-) 7017 | 0.025743 | | 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.028551 | | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.028351 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.028351 | | 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | -0.028650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198430 Printed all double excitations greater than 0.025013 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 167 Number of t2 amplitudes : 59442 Total number of amplitudes in ccsd : 59609 Iter. 1: Coupled cluster RSTAR energy : -108.5847678570630137 Iter. 1: Coupled cluster CC3 energy : -108.5962959365478895 Iter. 2: Coupled cluster CC3 energy : -108.5963153353126529 Iter. 3: Coupled cluster CC3 energy : -108.5965221199763562 Iter. 4: Coupled cluster CC3 energy : -108.5965242146665162 Iter. 5: Coupled cluster CC3 energy : -108.5965214378363299 Iter. 6: Coupled cluster CC3 energy : -108.5965218993745367 Iter. 7: Coupled cluster CC3 energy : -108.5965219241453354 Iter. 8: Coupled cluster CC3 energy : -108.5965219253514249 CC3 energy converged to within 0.10D-07 is -108.596521925351 Final 2-norm of the CC vector function: 6.53960255D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.1504570805 Total RSTAR energy: -108.5847678571 Total CC3 energy: -108.5965219254 +--------------------------------------------+ ! 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: 59609 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= 0.731442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6381939673 17.3661412459 2 0.6434604722 17.5094501342 3 0.7282140680 19.8157127907 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.958327958005484 @@ 1 2 -107.953061453105619 @@ 1 3 -107.868307857379463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8476 % Double Excitation Contribution : 6.1524 % ||T1||/||T2|| : 3.9056 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 | 55 | | 0.823391 | | 1 1 | 2 3 | 56 | | -0.256104 | | 5 5 | 1 2 | 140 | | -0.433164 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.064522 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.059307 | | 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.063652 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.059307 | | 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.063652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.193750 Printed all double excitations greater than 0.049608 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7951 % Double Excitation Contribution : 5.2049 % ||T1||/||T2|| : 4.2676 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 | 55 | | 0.480506 | | 5 5 | 1 2 | 140 | | 0.818070 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.099421 | | 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.055310 | | 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.046611 | | 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.046611 | | 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.056546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.194726 Printed all double excitations greater than 0.045628 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6629 % Double Excitation Contribution : 6.3371 % ||T1||/||T2|| : 3.8445 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 | 56 | | 0.908487 | | 5 5 | 1 2 | 140 | | -0.248609 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.091165 | | 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.054626 | | 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.059025 | | 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | -0.063722 | | 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.059025 | | 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | -0.063722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.193559 Printed all double excitations greater than 0.050347 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= 0.728214 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.638190 17.366020 2 0.643457 17.509365 3 0.728212 19.815645 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.868310333613962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8476 % Double Excitation Contribution : 6.1524 % ||T1||/||T2|| : 3.9056 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 | 55 | | 0.823447 | | 1 1 | 2 3 | 56 | | -0.256084 | | 5 5 | 1 2 | 140 | | -0.433070 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.064527 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.059309 | | 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.063654 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.059309 | | 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.063654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.193750 Printed all double excitations greater than 0.049608 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7951 % Double Excitation Contribution : 5.2049 % ||T1||/||T2|| : 4.2676 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 | 55 | | 0.480538 | | 5 5 | 1 2 | 140 | | 0.818053 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.099421 | | 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.055309 | | 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.046610 | | 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.046610 | | 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.056545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.194726 Printed all double excitations greater than 0.045628 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6629 % Double Excitation Contribution : 6.3371 % ||T1||/||T2|| : 3.8445 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 | 56 | | 0.908489 | | 5 5 | 1 2 | 140 | | -0.248600 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.091165 | | 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.054626 | | 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.059025 | | 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | -0.063722 | | 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.059025 | | 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | -0.063722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.193559 Printed all double excitations greater than 0.050347 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= 0.643457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.638225 17.366993 2 0.643452 17.509215 Converged root to diff. 0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.953070098779207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8901 % Double Excitation Contribution : 6.1099 % ||T1||/||T2|| : 3.9200 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 | 55 | | 0.823894 | | 1 1 | 2 3 | 56 | | -0.256042 | | 5 5 | 1 2 | 140 | | -0.432737 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.064076 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.059037 | | 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.063494 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.059037 | | 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.063494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.193794 Printed all double excitations greater than 0.049437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8275 % Double Excitation Contribution : 5.1725 % ||T1||/||T2|| : 4.2817 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 | 55 | | 0.483054 | | 5 5 | 1 2 | 140 | | 0.816920 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.098928 | | 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.054958 | | 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.046364 | | 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.046364 | | 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.056375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.194759 Printed all double excitations greater than 0.045486 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.638225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.638219 17.366811 Converged root to diff. 0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.958303361757260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8901 % Double Excitation Contribution : 6.1099 % ||T1||/||T2|| : 3.9200 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 | 55 | | 0.823894 | | 1 1 | 2 3 | 56 | | -0.256042 | | 5 5 | 1 2 | 140 | | -0.432737 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.064076 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.059037 | | 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.063494 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.059037 | | 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.063494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.193794 Printed all double excitations greater than 0.049437 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 119051 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= 0.720520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5684601357 15.4685871610 2 0.6333119424 17.2332945889 3 0.7176867383 19.5292495785 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.028061789636936 @@ 1 2 -107.963209982969332 @@ 1 3 -107.878835187044260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9220 % Double Excitation Contribution (+/-): 0.3186 % / 0.7593 % ||T1||/||T2|| : 9.5795 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 | 55 | | 0.779687 | | 5 5 | 1 2 | 140 | | 0.581920 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | 0.023430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.198919 Printed all double excitations greater than 0.020765 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0088 % Double Excitation Contribution (+/-): 0.4381 % / 1.5531 % ||T1||/||T2|| : 7.0157 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 | 55 | | -0.554551 | | 1 1 | 2 3 | 56 | | 0.384782 | | 5 5 | 1 2 | 140 | | 0.713889 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | -0.045230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197999 Printed all double excitations greater than 0.028222 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9522 % Double Excitation Contribution (+/-): 0.4613 % / 1.5865 % ||T1||/||T2|| : 6.9161 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 | 56 | | 0.897980 | | 5 5 | 1 2 | 140 | | -0.338943 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.031741 | | 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.036318 | | 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.028941 | | 1 6 5 2 | 2 2 2 1 | 145 86 | (-) 39695 | 0.031609 | | 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.028941 | | 1 7 5 3 | 2 2 2 1 | 145 102 | (-) 39711 | 0.031609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.197942 Printed all double excitations greater than 0.028620 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= 0.717687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568456 15.468487 2 0.633304 17.233074 3 0.717679 19.529031 Converged root to diff. 0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.878843221037002 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9220 % Double Excitation Contribution (+/-): 0.3186 % / 0.7593 % ||T1||/||T2|| : 9.5795 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 | 55 | | 0.779695 | | 5 5 | 1 2 | 140 | | 0.581911 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | 0.023430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.198919 Printed all double excitations greater than 0.020765 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0088 % Double Excitation Contribution (+/-): 0.4381 % / 1.5531 % ||T1||/||T2|| : 7.0157 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 | 55 | | -0.554548 | | 1 1 | 2 3 | 56 | | 0.384766 | | 5 5 | 1 2 | 140 | | 0.713900 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | -0.045230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197999 Printed all double excitations greater than 0.028222 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9522 % Double Excitation Contribution (+/-): 0.4613 % / 1.5865 % ||T1||/||T2|| : 6.9162 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 | 56 | | 0.897989 | | 5 5 | 1 2 | 140 | | -0.338926 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.031741 | | 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.036318 | | 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.028941 | | 1 6 5 2 | 2 2 2 1 | 145 86 | (-) 39695 | 0.031609 | | 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.028941 | | 1 7 5 3 | 2 2 2 1 | 145 102 | (-) 39711 | 0.031609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.197942 Printed all double excitations greater than 0.028620 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= 0.633304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568452 15.468364 2 0.633316 17.233412 Converged root to diff. -0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.963205679077163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9275 % Double Excitation Contribution (+/-): 0.3163 % / 0.7562 % ||T1||/||T2|| : 9.6040 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 | 55 | | 0.779633 | | 5 5 | 1 2 | 140 | | 0.582043 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | 0.023286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.198925 Printed all double excitations greater than 0.020713 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0229 % Double Excitation Contribution (+/-): 0.4349 % / 1.5422 % ||T1||/||T2|| : 7.0412 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 | 55 | | -0.554918 | | 1 1 | 2 3 | 56 | | 0.384731 | | 5 5 | 1 2 | 140 | | 0.713734 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | -0.044929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198013 Printed all double excitations greater than 0.028122 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.568452 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568450 15.468301 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.028072306585088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9314 % Double Excitation Contribution (+/-): 0.3147 % / 0.7539 % ||T1||/||T2|| : 9.6220 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 | 55 | | 0.779655 | | 5 5 | 1 2 | 140 | | 0.582049 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | 0.023174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.198929 Printed all double excitations greater than 0.020674 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 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= 0.814949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6045690098 16.4511596059 2 0.6336800758 17.2433120087 3 0.8097292986 22.0338550508 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.991952915596002 @@ 2 2 -107.962841849553115 @@ 2 3 -107.786792626731369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8682 % Double Excitation Contribution : 6.1318 % ||T1||/||T2|| : 3.9126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.933446 | | 6 5 | 2 2 | 98 | | -0.204484 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.061353 | | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.088279 | | 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.072581 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.059222 | | 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.063708 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.054540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.193771 Printed all double excitations greater than 0.049525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0980 % Double Excitation Contribution : 5.9020 % ||T1||/||T2|| : 3.9929 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 | 31 | | 0.954630 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.098340 | | 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.056818 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.057872 | | 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.063732 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.058860 | | 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.064167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.194008 Printed all double excitations greater than 0.048588 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9435 % Double Excitation Contribution : 5.0565 % ||T1||/||T2|| : 4.3332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.957216 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.054938 | | 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | 0.067770 | | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.065383 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.051454 | | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.047411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.194878 Printed all double excitations greater than 0.044973 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= 0.809729 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.604568 16.451143 2 0.633682 17.243357 3 0.809730 22.033877 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -107.786791824861865 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8682 % Double Excitation Contribution : 6.1318 % ||T1||/||T2|| : 3.9126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.933445 | | 6 5 | 2 2 | 98 | | -0.204484 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.061353 | | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.088278 | | 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.072581 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.059222 | | 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.063708 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.054539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.193771 Printed all double excitations greater than 0.049525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1005 % Double Excitation Contribution : 5.8995 % ||T1||/||T2|| : 3.9938 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 | 31 | | 0.954637 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.098307 | | 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.056801 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.057859 | | 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.063722 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.058846 | | 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.064157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.194011 Printed all double excitations greater than 0.048578 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9435 % Double Excitation Contribution : 5.0565 % ||T1||/||T2|| : 4.3332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.957216 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.054938 | | 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | 0.067770 | | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.065383 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.051454 | | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.047411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.194878 Printed all double excitations greater than 0.044973 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= 0.633682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.604622 16.452591 2 0.633721 17.244415 Converged root to diff. -0.000039 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.962801323314537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9347 % Double Excitation Contribution : 6.0653 % ||T1||/||T2|| : 3.9354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.933775 | | 6 5 | 2 2 | 98 | | -0.204315 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.060647 | | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.087560 | | 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.072236 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.058681 | | 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.063374 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.054029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.193840 Printed all double excitations greater than 0.049256 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1819 % Double Excitation Contribution : 5.8181 % ||T1||/||T2|| : 4.0234 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 | 31 | | 0.954880 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.097078 | | 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.056109 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.057389 | | 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.063411 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.058331 | | 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.063828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.194095 Printed all double excitations greater than 0.048242 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.604622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.604633 16.452905 Converged root to diff. -0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.991888759430154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9436 % Double Excitation Contribution : 6.0564 % ||T1||/||T2|| : 3.9384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.933828 | | 6 5 | 2 2 | 98 | | -0.204286 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.060556 | | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.087474 | | 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.072191 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.058619 | | 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.063330 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.053960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.193849 Printed all double excitations greater than 0.049220 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 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= 0.804734 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5230063288 14.2317261562 2 0.6233397845 16.9619383683 3 0.8002337654 21.7754684483 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.073515596587455 @@ 2 2 -107.973182140891879 @@ 2 3 -107.796288159942875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7813 % Double Excitation Contribution (+/-): 0.2131 % / 1.0056 % ||T1||/||T2|| : 9.0029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.913026 | | 6 5 | 2 2 | 98 | | -0.366252 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.025321 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.028195 | | 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.030453 | | 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.026227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198778 Printed all double excitations greater than 0.022079 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2353 % Double Excitation Contribution (+/-): 0.3891 % / 1.3755 % ||T1||/||T2|| : 7.4610 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 | 31 | | 0.971877 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.034134 | | 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.029596 | | 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.029473 | | 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.031699 | | 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.029410 | | 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.032105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198227 Printed all double excitations greater than 0.026568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3764 % Double Excitation Contribution (+/-): 0.4065 % / 1.2171 % ||T1||/||T2|| : 7.7842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.959531 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 15 3 3 | 39 69 | (-) 7655 | -0.027732 | | 1 1 2 1 | 21 14 1 3 | 66 68 | (-) 7570 | -0.028983 | | 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.026845 | | 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.025939 | | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.028837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.198370 Printed all double excitations greater than 0.025484 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= 0.800234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523002 14.231603 2 0.623329 16.961641 3 0.800227 21.775289 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -107.796294736507733 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7813 % Double Excitation Contribution (+/-): 0.2131 % / 1.0056 % ||T1||/||T2|| : 9.0029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.913026 | | 6 5 | 2 2 | 98 | | -0.366251 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.025321 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.028195 | | 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.030453 | | 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.026227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198778 Printed all double excitations greater than 0.022079 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2353 % Double Excitation Contribution (+/-): 0.3891 % / 1.3755 % ||T1||/||T2|| : 7.4610 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 | 31 | | 0.971876 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.034134 | | 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.029596 | | 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.029473 | | 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.031699 | | 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.029410 | | 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.032105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198227 Printed all double excitations greater than 0.026568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3764 % Double Excitation Contribution (+/-): 0.4065 % / 1.2171 % ||T1||/||T2|| : 7.7842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.959531 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 15 3 3 | 39 69 | (-) 7655 | -0.027732 | | 1 1 2 1 | 21 14 1 3 | 66 68 | (-) 7570 | -0.028983 | | 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.026845 | | 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.025939 | | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.028837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.198370 Printed all double excitations greater than 0.025484 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= 0.623329 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523048 14.232859 2 0.623346 16.962101 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.973176165494607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7925 % Double Excitation Contribution (+/-): 0.2114 % / 0.9961 % ||T1||/||T2|| : 9.0451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.913137 | | 6 5 | 2 2 | 98 | | -0.366032 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.025211 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.027972 | | 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.030311 | | 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.025988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198789 Printed all double excitations greater than 0.021977 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2594 % Double Excitation Contribution (+/-): 0.3836 % / 1.3570 % ||T1||/||T2|| : 7.5134 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 | 31 | | 0.971959 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.033682 | | 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.029251 | | 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.029228 | | 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.031548 | | 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.029155 | | 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.031943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198252 Printed all double excitations greater than 0.026386 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.523048 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523069 14.233440 Converged root to diff. -0.000021 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.073452630705944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7980 % Double Excitation Contribution (+/-): 0.2105 % / 0.9915 % ||T1||/||T2|| : 9.0661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.913206 | | 6 5 | 2 2 | 98 | | -0.365927 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.025159 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.027865 | | 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.030242 | | 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.025868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198794 Printed all double excitations greater than 0.021927 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 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= 0.814949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6045690098 16.4511596059 2 0.6336800758 17.2433120087 3 0.8097292986 22.0338550508 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.991952915595988 @@ 3 2 -107.962841849553087 @@ 3 3 -107.786792626731369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8682 % Double Excitation Contribution : 6.1318 % ||T1||/||T2|| : 3.9126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.933446 | | 7 5 | 2 2 | 98 | | -0.204484 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.061353 | | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.059222 | | 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.063708 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.088279 | | 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.072581 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.054540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.193771 Printed all double excitations greater than 0.049525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0980 % Double Excitation Contribution : 5.9020 % ||T1||/||T2|| : 3.9929 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 | 31 | | 0.954630 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.098340 | | 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.056818 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.058860 | | 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.064167 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.057872 | | 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.063732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.194008 Printed all double excitations greater than 0.048588 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9435 % Double Excitation Contribution : 5.0565 % ||T1||/||T2|| : 4.3332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.957216 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.054938 | | 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | 0.067770 | | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.051454 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.065383 | | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.047411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.194878 Printed all double excitations greater than 0.044973 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= 0.809729 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.604568 16.451143 2 0.633682 17.243357 3 0.809730 22.033877 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -107.786791824861837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8682 % Double Excitation Contribution : 6.1318 % ||T1||/||T2|| : 3.9126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.933445 | | 7 5 | 2 2 | 98 | | -0.204484 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.061353 | | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.059222 | | 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.063708 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.088278 | | 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.072581 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.054539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.193771 Printed all double excitations greater than 0.049525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1005 % Double Excitation Contribution : 5.8995 % ||T1||/||T2|| : 3.9938 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 | 31 | | 0.954637 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.098307 | | 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.056801 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.058846 | | 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.064157 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.057859 | | 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.063722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.194011 Printed all double excitations greater than 0.048578 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9435 % Double Excitation Contribution : 5.0565 % ||T1||/||T2|| : 4.3332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.957216 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.054938 | | 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | 0.067770 | | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.051454 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.065383 | | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.047411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.194878 Printed all double excitations greater than 0.044973 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= 0.633682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.604622 16.452591 2 0.633721 17.244415 Converged root to diff. -0.000039 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.962801323314523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9347 % Double Excitation Contribution : 6.0653 % ||T1||/||T2|| : 3.9354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.933775 | | 7 5 | 2 2 | 98 | | -0.204315 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.060647 | | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.058681 | | 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.063374 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.087560 | | 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.072236 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.054029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.193840 Printed all double excitations greater than 0.049256 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1819 % Double Excitation Contribution : 5.8181 % ||T1||/||T2|| : 4.0234 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 | 31 | | 0.954880 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.097078 | | 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.056109 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.058331 | | 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.063828 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.057389 | | 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.063411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.194095 Printed all double excitations greater than 0.048242 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.604622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.604633 16.452905 Converged root to diff. -0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.991888759430140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9436 % Double Excitation Contribution : 6.0564 % ||T1||/||T2|| : 3.9384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.933828 | | 7 5 | 2 2 | 98 | | -0.204286 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.060556 | | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.058619 | | 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.063330 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.087474 | | 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.072191 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.053960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.193849 Printed all double excitations greater than 0.049220 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 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= 0.804734 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5230063288 14.2317261562 2 0.6233397845 16.9619383683 3 0.8002337654 21.7754684483 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.073515596587441 @@ 3 2 -107.973182140891851 @@ 3 3 -107.796288159942861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7813 % Double Excitation Contribution (+/-): 0.2131 % / 1.0056 % ||T1||/||T2|| : 9.0029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.913026 | | 7 5 | 2 2 | 98 | | -0.366252 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.028195 | | 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.030453 | | 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.025321 | | 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.026227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198778 Printed all double excitations greater than 0.022079 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2353 % Double Excitation Contribution (+/-): 0.3891 % / 1.3755 % ||T1||/||T2|| : 7.4610 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 | 31 | | 0.971877 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.034134 | | 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.029596 | | 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.029410 | | 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.032105 | | 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.029473 | | 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.031699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198227 Printed all double excitations greater than 0.026568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3764 % Double Excitation Contribution (+/-): 0.4065 % / 1.2171 % ||T1||/||T2|| : 7.7842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.959531 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 27 3 3 | 31 81 | (-) 8991 | -0.027732 | | 1 1 3 1 | 5 26 1 3 | 58 80 | (-) 8906 | -0.028983 | | 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.025939 | | 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.026845 | | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.028837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.198370 Printed all double excitations greater than 0.025484 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= 0.800234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523002 14.231603 2 0.623329 16.961641 3 0.800227 21.775289 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -107.796294736507718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7813 % Double Excitation Contribution (+/-): 0.2131 % / 1.0056 % ||T1||/||T2|| : 9.0029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.913026 | | 7 5 | 2 2 | 98 | | -0.366251 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.028195 | | 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.030453 | | 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.025321 | | 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.026227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198778 Printed all double excitations greater than 0.022079 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2353 % Double Excitation Contribution (+/-): 0.3891 % / 1.3755 % ||T1||/||T2|| : 7.4610 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 | 31 | | 0.971876 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.034134 | | 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.029596 | | 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.029410 | | 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.032105 | | 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.029473 | | 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.031699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198227 Printed all double excitations greater than 0.026568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3764 % Double Excitation Contribution (+/-): 0.4065 % / 1.2171 % ||T1||/||T2|| : 7.7842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.959531 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 27 3 3 | 31 81 | (-) 8991 | -0.027732 | | 1 1 3 1 | 5 26 1 3 | 58 80 | (-) 8906 | -0.028983 | | 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.025939 | | 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.026845 | | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.028837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.198370 Printed all double excitations greater than 0.025484 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= 0.623329 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523048 14.232859 2 0.623346 16.962101 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.973176165494593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7925 % Double Excitation Contribution (+/-): 0.2114 % / 0.9961 % ||T1||/||T2|| : 9.0451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.913137 | | 7 5 | 2 2 | 98 | | -0.366032 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.027972 | | 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.030311 | | 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.025211 | | 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.025988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198789 Printed all double excitations greater than 0.021977 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2594 % Double Excitation Contribution (+/-): 0.3836 % / 1.3570 % ||T1||/||T2|| : 7.5134 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 | 31 | | 0.971959 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.033682 | | 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.029251 | | 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.029155 | | 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.031943 | | 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.029228 | | 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.031548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198252 Printed all double excitations greater than 0.026386 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.523048 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523069 14.233440 Converged root to diff. -0.000021 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.073452630705944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7980 % Double Excitation Contribution (+/-): 0.2105 % / 0.9915 % ||T1||/||T2|| : 9.0661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.913206 | | 7 5 | 2 2 | 98 | | -0.365927 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.027865 | | 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.030242 | | 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.025159 | | 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.025868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198794 Printed all double excitations greater than 0.021927 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49540 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= 1.001335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8253689409 22.4594313658 2 0.8292503894 22.5650509516 3 0.9954045538 27.0863357577 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.771152984452669 @@ 4 2 -107.767271535974828 @@ 4 3 -107.601117371556811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1144 % Double Excitation Contribution : 4.8856 % ||T1||/||T2|| : 4.4123 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 | 40 | | 0.685282 | | 3 2 | 1 1 | 25 | | 0.685282 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.050462 | | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.045813 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.045813 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.050462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.195053 Printed all double excitations greater than 0.044207 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0350 % Double Excitation Contribution : 4.9650 % ||T1||/||T2|| : 4.3750 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 | 40 | | 0.685416 | | 3 2 | 1 1 | 25 | | -0.685416 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.049742 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.049742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.194972 Printed all double excitations greater than 0.044565 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4419 % Double Excitation Contribution : 12.5581 % ||T1||/||T2|| : 2.6388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | 0.932488 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.113040 | | 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | 0.071600 | | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.175311 | | 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | 0.094009 | | 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | 0.094009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.187021 Printed all double excitations greater than 0.070875 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= 0.995405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.825369 22.459439 2 0.829251 22.565059 3 0.995418 27.086689 Converged root to diff. -0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -107.601104389164092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1145 % Double Excitation Contribution : 4.8855 % ||T1||/||T2|| : 4.4123 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 | 40 | | 0.685283 | | 3 2 | 1 1 | 25 | | 0.685283 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.050462 | | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.045812 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.045812 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.050462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.195053 Printed all double excitations greater than 0.044207 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0350 % Double Excitation Contribution : 4.9650 % ||T1||/||T2|| : 4.3750 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 | 40 | | 0.685416 | | 3 2 | 1 1 | 25 | | -0.685416 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.049742 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.049742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.194972 Printed all double excitations greater than 0.044565 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4625 % Double Excitation Contribution : 12.5375 % ||T1||/||T2|| : 2.6412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | 0.932596 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.112868 | | 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | 0.071583 | | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.175037 | | 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | 0.093903 | | 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | 0.093903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.187043 Printed all double excitations greater than 0.070817 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= 0.829251 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.825529 22.463797 2 0.829412 22.569438 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= 0.829412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.825529 22.463796 2 0.829412 22.569437 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.767110349384225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1858 % Double Excitation Contribution : 4.8142 % ||T1||/||T2|| : 4.4466 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 | 40 | | 0.685539 | | 3 2 | 1 1 | 25 | | 0.685539 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.049800 | | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.045390 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.045390 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.049800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195126 Printed all double excitations greater than 0.043882 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1098 % Double Excitation Contribution : 4.8902 % ||T1||/||T2|| : 4.4101 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 | 40 | | 0.685687 | | 3 2 | 1 1 | 25 | | -0.685687 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.049090 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.049090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.195049 Printed all double excitations greater than 0.044227 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.825529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.825530 22.463807 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.770992181270685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1858 % Double Excitation Contribution : 4.8142 % ||T1||/||T2|| : 4.4466 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 | 40 | | 0.685539 | | 3 2 | 1 1 | 25 | | 0.685539 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.049800 | | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.045390 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.045390 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.049800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195126 Printed all double excitations greater than 0.043882 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 99010 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= 0.989171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8171924310 22.2369372136 2 0.8304718744 22.5982892488 3 0.9872089201 26.8633212193 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.779329494344182 @@ 4 2 -107.766050050991339 @@ 4 3 -107.609313005288755 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4740 % Double Excitation Contribution (+/-): 0.3665 % / 1.1595 % ||T1||/||T2|| : 8.0332 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 | 40 | | 0.695027 | | 3 2 | 1 1 | 25 | | 0.695027 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.025754 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.025754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198468 Printed all double excitations greater than 0.024706 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3589 % Double Excitation Contribution (+/-): 0.3810 % / 1.2601 % ||T1||/||T2|| : 7.7417 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 | 40 | | 0.697387 | | 3 2 | 1 1 | 25 | | -0.697387 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.026091 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.026091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198352 Printed all double excitations greater than 0.025621 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2816 % Double Excitation Contribution (+/-): 0.3289 % / 1.3894 % ||T1||/||T2|| : 7.5627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | 0.983366 | +-----------------------------------------------------------------------------+ | 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | -0.029537 | | 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.029548 | | 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | 0.032026 | | 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.029548 | | 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | 0.032026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198274 Printed all double excitations greater than 0.026217 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= 0.987209 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.817189 22.236851 2 0.830469 22.598201 3 0.987206 26.863231 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -107.609316330487246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4740 % Double Excitation Contribution (+/-): 0.3665 % / 1.1595 % ||T1||/||T2|| : 8.0332 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 | 40 | | 0.695027 | | 3 2 | 1 1 | 25 | | 0.695027 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.025754 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.025754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198468 Printed all double excitations greater than 0.024706 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3589 % Double Excitation Contribution (+/-): 0.3810 % / 1.2601 % ||T1||/||T2|| : 7.7417 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 | 40 | | 0.697387 | | 3 2 | 1 1 | 25 | | -0.697387 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.026091 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.026091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198352 Printed all double excitations greater than 0.025621 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2816 % Double Excitation Contribution (+/-): 0.3289 % / 1.3894 % ||T1||/||T2|| : 7.5627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | 0.983366 | +-----------------------------------------------------------------------------+ | 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | -0.029537 | | 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.029548 | | 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | 0.032026 | | 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.029548 | | 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | 0.032026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198274 Printed all double excitations greater than 0.026217 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= 0.830469 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.817310 22.240142 2 0.830617 22.602231 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= 0.830617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.817310 22.240148 2 0.830617 22.602236 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 -107.765905001367202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4965 % Double Excitation Contribution (+/-): 0.3605 % / 1.1430 % ||T1||/||T2|| : 8.0939 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 | 40 | | 0.695103 | | 3 2 | 1 1 | 25 | | 0.695103 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.025441 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.025441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198491 Printed all double excitations greater than 0.024523 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3835 % Double Excitation Contribution (+/-): 0.3748 % / 1.2417 % ||T1||/||T2|| : 7.8015 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 | 40 | | 0.697477 | | 3 2 | 1 1 | 25 | | -0.697477 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.025769 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.025769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198377 Printed all double excitations greater than 0.025428 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.817310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.817321 22.240427 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.779201251100204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4981 % Double Excitation Contribution (+/-): 0.3601 % / 1.1419 % ||T1||/||T2|| : 8.0982 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 | 40 | | 0.695108 | | 3 2 | 1 1 | 25 | | 0.695108 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.025423 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.025423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198492 Printed all double excitations greater than 0.024511 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59136 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.728476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6095591166 16.5869473214 2 0.6386904753 17.3796519149 3 0.7267687315 19.7763831840 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.986962808717863 @@ 5 2 -107.957831450041056 @@ 5 3 -107.869753193875965 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4156 % Double Excitation Contribution : 5.5844 % ||T1||/||T2|| : 4.1118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.739807 | | 5 1 | 1 3 | 57 | | 0.587081 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.071815 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.058575 | | 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.067552 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.093514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.194335 Printed all double excitations greater than 0.047263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2112 % Double Excitation Contribution : 6.7888 % ||T1||/||T2|| : 3.7054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | -0.575193 | | 1 5 | 2 2 | 145 | | 0.299568 | | 5 1 | 1 3 | 57 | | 0.707410 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.067141 | | 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.053881 | | 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.053881 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.073900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.193092 Printed all double excitations greater than 0.052111 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8278 % Double Excitation Contribution : 6.1722 % ||T1||/||T2|| : 3.8989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 145 | | 0.911101 | | 5 1 | 1 3 | 57 | | -0.248870 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 144 83 | 14084 | 0.059281 | | 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | -0.063203 | | 6 3 2 3 | 12 3 1 1 | 96 99 | 16756 | 0.059281 | | 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | -0.063203 | | 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.082554 | | 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | 0.054809 | | 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.070187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.193729 Printed all double excitations greater than 0.049688 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.726769 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.609559 16.586945 2 0.638689 17.379624 3 0.726768 19.776355 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -107.869754211445027 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4156 % Double Excitation Contribution : 5.5844 % ||T1||/||T2|| : 4.1118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.739803 | | 5 1 | 1 3 | 57 | | 0.587086 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.071815 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.058575 | | 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.067552 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.093513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.194335 Printed all double excitations greater than 0.047263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2112 % Double Excitation Contribution : 6.7888 % ||T1||/||T2|| : 3.7054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | -0.575197 | | 1 5 | 2 2 | 145 | | 0.299566 | | 5 1 | 1 3 | 57 | | 0.707408 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.067140 | | 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.053881 | | 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.053881 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.073901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.193092 Printed all double excitations greater than 0.052111 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8278 % Double Excitation Contribution : 6.1722 % ||T1||/||T2|| : 3.8989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 145 | | 0.911102 | | 5 1 | 1 3 | 57 | | -0.248867 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 144 83 | 14084 | 0.059281 | | 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | -0.063203 | | 6 3 2 3 | 12 3 1 1 | 96 99 | 16756 | 0.059281 | | 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | -0.063203 | | 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.082554 | | 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | 0.054809 | | 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.070187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.193729 Printed all double excitations greater than 0.049688 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.638689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.609594 16.587897 2 0.638726 17.380627 Converged root to diff. -0.000037 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -107.957795608373132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4472 % Double Excitation Contribution : 5.5528 % ||T1||/||T2|| : 4.1242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.739889 | | 5 1 | 1 3 | 57 | | 0.587282 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.071529 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.058361 | | 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.067344 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.093096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.194368 Printed all double excitations greater than 0.047129 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2622 % Double Excitation Contribution : 6.7378 % ||T1||/||T2|| : 3.7204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | -0.575372 | | 1 5 | 2 2 | 145 | | 0.299638 | | 5 1 | 1 3 | 57 | | 0.707602 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.066754 | | 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.053732 | | 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.053732 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.073348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.193145 Printed all double excitations greater than 0.051915 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.609594 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.609605 16.588196 Converged root to diff. -0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -107.986916908068665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4576 % Double Excitation Contribution : 5.5424 % ||T1||/||T2|| : 4.1283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.739941 | | 5 1 | 1 3 | 57 | | 0.587317 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.071428 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.058292 | | 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.067282 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.092966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.194379 Printed all double excitations greater than 0.047084 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118102 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.686371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5687057627 15.4752710119 2 0.6349074090 17.2767094452 3 0.6852121218 18.6455703122 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.027816162626337 @@ 5 2 -107.961614516310846 @@ 5 3 -107.911309803528624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9761 % Double Excitation Contribution (+/-): 0.2050 % / 0.8189 % ||T1||/||T2|| : 9.8319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.768366 | | 5 1 | 1 3 | 57 | | 0.591165 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 2 3 | 33 56 | (-) 9383 | -0.004319 | | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.014953 | | 5 1 1 1 | 2 2 3 3 | 58 56 | (-) 9408 | -0.004166 | | 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | -0.012365 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.013071 | | 5 1 1 1 | 26 3 2 3 | 54 57 | (-) 9574 | -0.004326 | | 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.008502 | | 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | 0.006651 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.007831 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.013071 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.007831 | | 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | -0.011644 | | 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | 0.008301 | | 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | 0.006630 | | 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | -0.010469 | | 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | 0.008230 | | 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | -0.005888 | | 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | -0.005963 | | 1 1 5 1 | 8 8 1 3 | 124 62 | (-) 10494 | 0.004794 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.009870 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.012733 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.005235 | | 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.005194 | | 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | -0.006743 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.008745 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.016714 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.009965 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.019708 | | 1 2 5 2 | 21 4 1 1 | 137 85 | (+) 14417 | -0.004461 | | 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | -0.007172 | | 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.004903 | | 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.005194 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.009870 | | 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | -0.006743 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.012733 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.005235 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.008745 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.016714 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.009965 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.019708 | | 6 3 2 3 | 5 5 1 1 | 89 101 | (+) 17089 | -0.004461 | | 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | -0.007172 | | 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.004903 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.013869 | | 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.008563 | | 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.006788 | | 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.010153 | | 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | -0.008436 | | 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.010864 | | 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | -0.006528 | | 5 5 1 5 | 20 4 2 2 | 48 143 | (-) 24188 | -0.004228 | | 5 5 1 5 | 14 6 2 2 | 42 145 | (-) 24522 | 0.005280 | | 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | 0.007355 | | 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | -0.005587 | | 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | -0.011944 | | 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.012133 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.013869 | | 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.008563 | | 1 5 5 5 | 17 3 1 2 | 133 142 | (+) 24103 | -0.004425 | | 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | -0.005558 | | 1 5 5 5 | 11 5 1 2 | 127 144 | (-) 24437 | 0.008325 | | 1 5 5 5 | 8 6 1 2 | 124 145 | (+) 24604 | -0.006073 | | 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.008056 | | 6 2 1 1 | 12 3 1 2 | 12 18 | (-) 30340 | -0.004156 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.012460 | | 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.011601 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009656 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (+) 33864 | 0.005932 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.009693 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.013129 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.005036 | | 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.007068 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.009137 | | 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | 0.006989 | | 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | -0.005563 | | 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.010304 | | 5 6 2 5 | 26 3 1 2 | 74 99 | (+) 39636 | -0.004101 | | 5 6 2 5 | 24 4 1 2 | 72 100 | (+) 39748 | -0.006288 | | 8 6 3 5 | 2 2 1 2 | 78 98 | (+) 39526 | -0.004538 | | 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.005458 | | 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | -0.005458 | | 7 3 1 1 | 4 3 2 2 | 20 18 | (-) 43116 | -0.004156 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.012460 | | 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.011601 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.013129 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.005036 | | 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.007068 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.009656 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (+) 47528 | 0.005932 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.009693 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.009137 | | 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | 0.006989 | | 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | -0.005563 | | 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | -0.005458 | | 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.010304 | | 5 7 3 5 | 26 3 1 2 | 82 99 | (+) 52412 | -0.004101 | | 5 7 3 5 | 24 4 1 2 | 80 100 | (+) 52524 | -0.006288 | | 3 7 5 5 | 2 2 1 2 | 86 98 | (+) 52302 | 0.004538 | | 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.005458 | | 6 8 3 5 | 1 1 1 2 | 41 63 | (+) 58431 | -0.004538 | | 6 8 3 5 | 16 1 1 2 | 56 63 | (+) 58446 | -0.004538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.198973 Printed all double excitations greater than 0.004048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9632 % Double Excitation Contribution (+/-): 0.4253 % / 1.6115 % ||T1||/||T2|| : 6.9352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | -0.580700 | | 1 5 | 2 2 | 145 | | 0.365245 | | 5 1 | 1 3 | 57 | | 0.703512 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.035441 | | 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | 0.033139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.197953 Printed all double excitations greater than 0.028543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1702 % Double Excitation Contribution (+/-): 0.2162 % / 0.6136 % ||T1||/||T2|| : 10.9322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | -0.618255 | | 6 2 | 2 1 | 86 | | 0.315518 | | 7 3 | 1 1 | 101 | | -0.618255 | | 7 3 | 2 1 | 102 | | 0.315518 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.008963 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.010139 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.007565 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.010705 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003656 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.008277 | | 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | 0.005269 | | 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | -0.004592 | | 1 2 5 2 | 3 2 1 1 | 119 83 | (-) 14059 | 0.003650 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.007756 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.012844 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.006617 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.006224 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (+) 14086 | 0.004462 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | -0.006062 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.006047 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.006985 | | 1 2 5 2 | 5 2 2 1 | 148 83 | (-) 14088 | -0.004194 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.012868 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.004366 | | 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.004592 | | 5 3 1 3 | 15 3 3 1 | 71 99 | (-) 16731 | 0.003650 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.010705 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.003656 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.008277 | | 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.005269 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.007756 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.012844 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.006617 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.006224 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (+) 16758 | 0.004462 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.006062 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | -0.006047 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | 0.006985 | | 6 3 2 3 | 16 3 1 1 | 100 99 | (-) 16760 | -0.004194 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.004366 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.010287 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.010139 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.008055 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.007565 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | 0.004427 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.012868 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.008963 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.004137 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.007398 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.006546 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.007398 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.006546 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.004678 | | 6 2 1 1 | 2 3 2 2 | 18 18 | (-) 30346 | 0.003838 | | 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.004678 | | 6 2 1 1 | 8 3 3 2 | 40 18 | (-) 30368 | -0.003838 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | 0.007825 | | 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | -0.005687 | | 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | -0.005683 | | 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.004748 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004727 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.007221 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004822 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007825 | | 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.005754 | | 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.005683 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | 0.006744 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.005547 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.005984 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.006828 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.005225 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004699 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.007321 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.005589 | | 2 1 5 2 | 6 8 2 1 | 105 53 | (+) 34423 | 0.003752 | | 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.003805 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.004709 | | 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | -0.004117 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.005441 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | -0.007321 | | 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.005589 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.004709 | | 5 4 2 3 | 10 5 1 1 | 58 77 | (-) 37112 | 0.004117 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.007398 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.006546 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.007398 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.006546 | | 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.004678 | | 7 3 1 1 | 13 3 1 2 | 13 18 | (-) 43109 | -0.003838 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.004678 | | 7 3 1 1 | 10 3 2 2 | 26 18 | (-) 43122 | -0.003838 | | 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | -0.005687 | | 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | 0.004748 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004727 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.007221 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | 0.007825 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004822 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007825 | | 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | -0.005683 | | 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.005754 | | 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | -0.005683 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | -0.007321 | | 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.005589 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.004709 | | 3 4 5 2 | 15 4 2 1 | 114 49 | (-) 46744 | 0.004117 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.005441 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.006744 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.005547 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.005984 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.006828 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.005225 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004699 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.007321 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.005589 | | 3 1 5 3 | 5 8 1 1 | 89 61 | (+) 48087 | 0.003752 | | 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.003805 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.004709 | | 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | 0.004117 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.010287 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008055 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | -0.004427 | | 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | -0.004137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.199168 Printed all double excitations greater than 0.003644 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.685212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568704 15.475234 2 0.634904 17.276621 3 0.685212 18.645557 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -107.911310274916218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9761 % Double Excitation Contribution (+/-): 0.2050 % / 0.8189 % ||T1||/||T2|| : 9.8319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.768364 | | 5 1 | 1 3 | 57 | | 0.591167 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 2 3 | 33 56 | (-) 9383 | -0.004319 | | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.014953 | | 5 1 1 1 | 2 2 3 3 | 58 56 | (-) 9408 | -0.004166 | | 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | -0.012365 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.013071 | | 5 1 1 1 | 26 3 2 3 | 54 57 | (-) 9574 | -0.004326 | | 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.008502 | | 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | 0.006651 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.007831 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.013071 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.007831 | | 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | -0.011644 | | 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | 0.008301 | | 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | 0.006630 | | 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | -0.010469 | | 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | 0.008230 | | 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | -0.005888 | | 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | -0.005963 | | 1 1 5 1 | 8 8 1 3 | 124 62 | (-) 10494 | 0.004794 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.009870 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.012733 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.005235 | | 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.005194 | | 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | -0.006743 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.008745 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.016714 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.009965 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.019708 | | 1 2 5 2 | 21 4 1 1 | 137 85 | (+) 14417 | -0.004461 | | 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | -0.007172 | | 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.004903 | | 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.005194 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.009870 | | 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | -0.006743 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.012733 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.005235 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.008745 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.016714 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.009965 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.019708 | | 6 3 2 3 | 5 5 1 1 | 89 101 | (+) 17089 | -0.004461 | | 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | -0.007172 | | 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.004903 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.013869 | | 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.008563 | | 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.006788 | | 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.010153 | | 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | -0.008436 | | 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.010864 | | 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | -0.006528 | | 5 5 1 5 | 20 4 2 2 | 48 143 | (-) 24188 | -0.004228 | | 5 5 1 5 | 14 6 2 2 | 42 145 | (-) 24522 | 0.005280 | | 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | 0.007355 | | 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | -0.005587 | | 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | -0.011944 | | 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.012133 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.013869 | | 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.008563 | | 1 5 5 5 | 17 3 1 2 | 133 142 | (+) 24103 | -0.004425 | | 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | -0.005558 | | 1 5 5 5 | 11 5 1 2 | 127 144 | (-) 24437 | 0.008325 | | 1 5 5 5 | 8 6 1 2 | 124 145 | (+) 24604 | -0.006073 | | 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.008056 | | 6 2 1 1 | 12 3 1 2 | 12 18 | (-) 30340 | -0.004156 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.012460 | | 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.011601 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009656 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (+) 33864 | 0.005932 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.009693 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.013129 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.005036 | | 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.007068 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.009137 | | 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | 0.006989 | | 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | -0.005563 | | 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.010304 | | 5 6 2 5 | 26 3 1 2 | 74 99 | (+) 39636 | -0.004101 | | 5 6 2 5 | 24 4 1 2 | 72 100 | (+) 39748 | -0.006288 | | 8 6 3 5 | 2 2 1 2 | 78 98 | (+) 39526 | -0.004538 | | 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.005458 | | 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | -0.005458 | | 7 3 1 1 | 4 3 2 2 | 20 18 | (-) 43116 | -0.004156 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.012460 | | 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.011601 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.013129 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.005036 | | 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.007068 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.009656 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (+) 47528 | 0.005932 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.009693 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.009137 | | 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | 0.006989 | | 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | -0.005563 | | 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | -0.005458 | | 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.010304 | | 5 7 3 5 | 26 3 1 2 | 82 99 | (+) 52412 | -0.004101 | | 5 7 3 5 | 24 4 1 2 | 80 100 | (+) 52524 | -0.006288 | | 3 7 5 5 | 2 2 1 2 | 86 98 | (+) 52302 | 0.004538 | | 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.005458 | | 6 8 3 5 | 1 1 1 2 | 41 63 | (+) 58431 | -0.004538 | | 6 8 3 5 | 16 1 1 2 | 56 63 | (+) 58446 | -0.004538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.198973 Printed all double excitations greater than 0.004048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9632 % Double Excitation Contribution (+/-): 0.4253 % / 1.6115 % ||T1||/||T2|| : 6.9352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | -0.580702 | | 1 5 | 2 2 | 145 | | 0.365244 | | 5 1 | 1 3 | 57 | | 0.703510 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.035440 | | 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | 0.033139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.197953 Printed all double excitations greater than 0.028543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1702 % Double Excitation Contribution (+/-): 0.2162 % / 0.6136 % ||T1||/||T2|| : 10.9322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | -0.618255 | | 6 2 | 2 1 | 86 | | 0.315518 | | 7 3 | 1 1 | 101 | | -0.618255 | | 7 3 | 2 1 | 102 | | 0.315518 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.008963 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.010139 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.007565 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.010705 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003656 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.008277 | | 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | 0.005269 | | 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | -0.004592 | | 1 2 5 2 | 3 2 1 1 | 119 83 | (-) 14059 | 0.003650 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.007756 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.012844 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.006617 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.006224 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (+) 14086 | 0.004462 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | -0.006062 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.006047 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.006985 | | 1 2 5 2 | 5 2 2 1 | 148 83 | (-) 14088 | -0.004194 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.012868 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.004366 | | 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.004592 | | 5 3 1 3 | 15 3 3 1 | 71 99 | (-) 16731 | 0.003650 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.010705 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.003656 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.008277 | | 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.005269 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.007756 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.012844 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.006617 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.006224 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (+) 16758 | 0.004462 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.006062 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | -0.006047 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | 0.006985 | | 6 3 2 3 | 16 3 1 1 | 100 99 | (-) 16760 | -0.004194 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.004366 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.010287 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.010139 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.008055 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.007565 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | 0.004427 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.012868 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.008963 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.004137 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.007398 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.006546 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.007398 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.006546 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.004678 | | 6 2 1 1 | 2 3 2 2 | 18 18 | (-) 30346 | 0.003838 | | 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.004678 | | 6 2 1 1 | 8 3 3 2 | 40 18 | (-) 30368 | -0.003838 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | 0.007825 | | 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | -0.005687 | | 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | -0.005683 | | 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.004748 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004727 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.007221 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004822 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007825 | | 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.005754 | | 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.005683 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | 0.006744 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.005547 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.005984 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.006828 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.005225 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004699 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.007321 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.005589 | | 2 1 5 2 | 6 8 2 1 | 105 53 | (+) 34423 | 0.003752 | | 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.003805 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.004709 | | 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | -0.004117 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.005441 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | -0.007321 | | 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.005589 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.004709 | | 5 4 2 3 | 10 5 1 1 | 58 77 | (-) 37112 | 0.004117 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.007398 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.006546 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.007398 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.006546 | | 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.004678 | | 7 3 1 1 | 13 3 1 2 | 13 18 | (-) 43109 | -0.003838 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.004678 | | 7 3 1 1 | 10 3 2 2 | 26 18 | (-) 43122 | -0.003838 | | 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | -0.005687 | | 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | 0.004748 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004727 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.007221 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | 0.007825 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004822 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007825 | | 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | -0.005683 | | 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.005754 | | 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | -0.005683 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | -0.007321 | | 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.005589 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.004709 | | 3 4 5 2 | 15 4 2 1 | 114 49 | (-) 46744 | 0.004117 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.005441 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.006744 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.005547 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.005984 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.006828 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.005225 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004699 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.007321 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.005589 | | 3 1 5 3 | 5 8 1 1 | 89 61 | (+) 48087 | 0.003752 | | 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.003805 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.004709 | | 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | 0.004117 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.010287 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008055 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | -0.004427 | | 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | -0.004137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.199168 Printed all double excitations greater than 0.003644 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.634904 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568701 15.475131 2 0.634912 17.276841 Converged root to diff. -0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -107.961609670194704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9787 % Double Excitation Contribution (+/-): 0.2043 % / 0.8170 % ||T1||/||T2|| : 9.8445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.768335 | | 5 1 | 1 3 | 57 | | 0.591240 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 2 3 | 33 56 | (-) 9383 | -0.004315 | | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.014908 | | 5 1 1 1 | 2 2 3 3 | 58 56 | (-) 9408 | -0.004151 | | 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | -0.012357 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.013037 | | 5 1 1 1 | 26 3 2 3 | 54 57 | (-) 9574 | -0.004315 | | 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.008493 | | 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | 0.006648 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.007824 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.013037 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.007824 | | 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | -0.011611 | | 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | 0.008288 | | 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | 0.006619 | | 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | -0.010459 | | 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | 0.008226 | | 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | -0.005889 | | 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | -0.005960 | | 1 1 5 1 | 8 8 1 3 | 124 62 | (-) 10494 | 0.004795 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.009858 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.012725 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.005235 | | 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.005190 | | 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | -0.006739 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.008729 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.016686 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.009955 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.019688 | | 1 2 5 2 | 21 4 1 1 | 137 85 | (+) 14417 | -0.004459 | | 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | -0.007170 | | 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.004903 | | 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.005190 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.009858 | | 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | -0.006739 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.012725 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.005235 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.008729 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.016686 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.009955 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.019688 | | 6 3 2 3 | 5 5 1 1 | 89 101 | (+) 17089 | -0.004459 | | 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | -0.007170 | | 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.004903 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.013840 | | 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.008557 | | 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.006768 | | 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.010136 | | 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | -0.008428 | | 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.010857 | | 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | -0.006527 | | 5 5 1 5 | 20 4 2 2 | 48 143 | (-) 24188 | -0.004221 | | 5 5 1 5 | 14 6 2 2 | 42 145 | (-) 24522 | 0.005275 | | 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | 0.007351 | | 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | -0.005586 | | 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | -0.011915 | | 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.012123 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.013840 | | 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.008557 | | 1 5 5 5 | 17 3 1 2 | 133 142 | (+) 24103 | -0.004412 | | 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | -0.005549 | | 1 5 5 5 | 11 5 1 2 | 127 144 | (-) 24437 | 0.008313 | | 1 5 5 5 | 8 6 1 2 | 124 145 | (+) 24604 | -0.006063 | | 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.008047 | | 6 2 1 1 | 12 3 1 2 | 12 18 | (-) 30340 | -0.004154 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.012442 | | 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.011591 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009643 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (+) 33864 | 0.005929 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.009686 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.013091 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.005029 | | 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.007061 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.009120 | | 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | 0.006981 | | 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | -0.005552 | | 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.010280 | | 5 6 2 5 | 26 3 1 2 | 74 99 | (+) 39636 | -0.004093 | | 5 6 2 5 | 24 4 1 2 | 72 100 | (+) 39748 | -0.006282 | | 8 6 3 5 | 2 2 1 2 | 78 98 | (+) 39526 | -0.004530 | | 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.005449 | | 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | -0.005449 | | 7 3 1 1 | 4 3 2 2 | 20 18 | (-) 43116 | -0.004154 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.012442 | | 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.011591 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.013091 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.005029 | | 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.007061 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.009643 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (+) 47528 | 0.005929 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.009686 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.009120 | | 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | 0.006981 | | 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | -0.005552 | | 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | -0.005449 | | 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.010280 | | 5 7 3 5 | 26 3 1 2 | 82 99 | (+) 52412 | -0.004093 | | 5 7 3 5 | 24 4 1 2 | 80 100 | (+) 52524 | -0.006282 | | 3 7 5 5 | 2 2 1 2 | 86 98 | (+) 52302 | 0.004530 | | 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.005449 | | 6 8 3 5 | 1 1 1 2 | 41 63 | (+) 58431 | -0.004530 | | 6 8 3 5 | 16 1 1 2 | 56 63 | (+) 58446 | -0.004530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.198976 Printed all double excitations greater than 0.004042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9716 % Double Excitation Contribution (+/-): 0.4234 % / 1.6050 % ||T1||/||T2|| : 6.9498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | -0.580812 | | 1 5 | 2 2 | 145 | | 0.365211 | | 5 1 | 1 3 | 57 | | 0.703500 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.035302 | | 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | 0.033023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.197961 Printed all double excitations greater than 0.028485 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.568701 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568700 15.475123 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.027821597555473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9824 % Double Excitation Contribution (+/-): 0.2035 % / 0.8141 % ||T1||/||T2|| : 9.8626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.768343 | | 5 1 | 1 3 | 57 | | 0.591277 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 2 3 | 33 56 | (-) 9383 | -0.004310 | | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.014833 | | 5 1 1 1 | 2 2 3 3 | 58 56 | (-) 9408 | -0.004131 | | 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | -0.012343 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.012988 | | 5 1 1 1 | 26 3 2 3 | 54 57 | (-) 9574 | -0.004306 | | 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.008485 | | 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | 0.006646 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.007813 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.012988 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.007813 | | 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | -0.011560 | | 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | 0.008268 | | 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | 0.006602 | | 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | -0.010444 | | 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | 0.008220 | | 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | -0.005889 | | 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | -0.005956 | | 1 1 5 1 | 8 8 1 3 | 124 62 | (-) 10494 | 0.004794 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.009837 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.012709 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.005234 | | 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.005186 | | 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | -0.006736 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.008707 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.016646 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.009943 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.019660 | | 1 2 5 2 | 21 4 1 1 | 137 85 | (+) 14417 | -0.004458 | | 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | -0.007168 | | 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.004902 | | 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.005186 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.009837 | | 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | -0.006736 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.012709 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.005234 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.008707 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.016646 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.009943 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.019660 | | 6 3 2 3 | 5 5 1 1 | 89 101 | (+) 17089 | -0.004458 | | 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | -0.007168 | | 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.004902 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.013802 | | 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.008550 | | 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.006737 | | 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.010113 | | 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | -0.008417 | | 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.010849 | | 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | -0.006526 | | 5 5 1 5 | 20 4 2 2 | 48 143 | (-) 24188 | -0.004207 | | 5 5 1 5 | 14 6 2 2 | 42 145 | (-) 24522 | 0.005267 | | 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | 0.007348 | | 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | -0.005585 | | 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | -0.011867 | | 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.012111 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.013802 | | 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.008550 | | 1 5 5 5 | 17 3 1 2 | 133 142 | (+) 24103 | -0.004392 | | 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | -0.005533 | | 1 5 5 5 | 11 5 1 2 | 127 144 | (-) 24437 | 0.008301 | | 1 5 5 5 | 8 6 1 2 | 124 145 | (+) 24604 | -0.006053 | | 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.008041 | | 6 2 1 1 | 12 3 1 2 | 12 18 | (-) 30340 | -0.004151 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.012412 | | 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.011573 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009622 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (+) 33864 | 0.005922 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.009674 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.013036 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.005019 | | 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.007050 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.009094 | | 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | 0.006970 | | 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | -0.005536 | | 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.010246 | | 5 6 2 5 | 26 3 1 2 | 74 99 | (+) 39636 | -0.004085 | | 5 6 2 5 | 24 4 1 2 | 72 100 | (+) 39748 | -0.006275 | | 8 6 3 5 | 2 2 1 2 | 78 98 | (+) 39526 | -0.004521 | | 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.005440 | | 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | -0.005440 | | 7 3 1 1 | 4 3 2 2 | 20 18 | (-) 43116 | -0.004151 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.012412 | | 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.011573 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.013036 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.005019 | | 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.007050 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.009622 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (+) 47528 | 0.005922 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.009674 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.009094 | | 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | 0.006970 | | 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | -0.005536 | | 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | -0.005440 | | 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.010246 | | 5 7 3 5 | 26 3 1 2 | 82 99 | (+) 52412 | -0.004085 | | 5 7 3 5 | 24 4 1 2 | 80 100 | (+) 52524 | -0.006275 | | 3 7 5 5 | 2 2 1 2 | 86 98 | (+) 52302 | 0.004521 | | 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.005440 | | 6 8 3 5 | 1 1 1 2 | 41 63 | (+) 58431 | -0.004521 | | 6 8 3 5 | 16 1 1 2 | 56 63 | (+) 58446 | -0.004521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.198980 Printed all double excitations greater than 0.004035 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.846490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5713032874 15.5459532547 2 0.6347410265 17.2721819460 3 0.8408477154 22.8806302456 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.025218637919082 @@ 6 2 -107.961780898847451 @@ 6 3 -107.755674209960631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0776 % Double Excitation Contribution : 5.9224 % ||T1||/||T2|| : 3.9856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.221927 | | 6 1 | 1 3 | 33 | | 0.902253 | | 6 1 | 2 3 | 34 | | -0.265269 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.052905 | | 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.057969 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.067923 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.080729 | | 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.059286 | | 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | 0.053410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.193987 Printed all double excitations greater than 0.048672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4367 % Double Excitation Contribution : 5.5633 % ||T1||/||T2|| : 4.1201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.938842 | | 6 1 | 1 3 | 33 | | -0.198813 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.062041 | | 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.057968 | | 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.056834 | | 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.062849 | | 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.058960 | | 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.056498 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | 0.074655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.194357 Printed all double excitations greater than 0.047173 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4854 % Double Excitation Contribution : 5.5146 % ||T1||/||T2|| : 4.1393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.960979 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.049050 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.047490 | | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.060974 | | 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.053315 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.078842 | | 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.051571 | | 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | 0.069538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.194407 Printed all double excitations greater than 0.046966 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.840848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.571302 15.545905 2 0.634738 17.272111 3 0.840854 22.880813 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -107.755667509031909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0776 % Double Excitation Contribution : 5.9224 % ||T1||/||T2|| : 3.9856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.221931 | | 6 1 | 1 3 | 33 | | 0.902252 | | 6 1 | 2 3 | 34 | | -0.265269 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.052905 | | 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.057969 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.067924 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.080728 | | 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.059287 | | 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | 0.053410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.193987 Printed all double excitations greater than 0.048672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4367 % Double Excitation Contribution : 5.5633 % ||T1||/||T2|| : 4.1201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.938842 | | 6 1 | 1 3 | 33 | | -0.198811 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.062041 | | 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.057968 | | 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.056834 | | 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.062849 | | 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.058960 | | 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.056498 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | 0.074655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.194357 Printed all double excitations greater than 0.047173 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4879 % Double Excitation Contribution : 5.5121 % ||T1||/||T2|| : 4.1403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.960992 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.049040 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.047476 | | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.060954 | | 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.053296 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.078813 | | 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.051561 | | 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | 0.069510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.194410 Printed all double excitations greater than 0.046956 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.634738 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.571354 15.547323 2 0.634762 17.272763 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -107.961759562881852 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1520 % Double Excitation Contribution : 5.8480 % ||T1||/||T2|| : 4.0124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.222325 | | 6 1 | 1 3 | 33 | | 0.902574 | | 6 1 | 2 3 | 34 | | -0.265230 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.052393 | | 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.057644 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.067567 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.080022 | | 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.058737 | | 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | 0.052596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.194064 Printed all double excitations greater than 0.048365 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5224 % Double Excitation Contribution : 5.4776 % ||T1||/||T2|| : 4.1540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.939260 | | 6 1 | 1 3 | 33 | | -0.198984 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.061663 | | 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.057328 | | 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.056243 | | 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.062447 | | 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.058253 | | 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.055847 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | 0.073578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.194445 Printed all double excitations greater than 0.046809 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.571354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.571370 15.547779 Converged root to diff. -0.000017 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.025151531545632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1716 % Double Excitation Contribution : 5.8284 % ||T1||/||T2|| : 4.0196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.222370 | | 6 1 | 1 3 | 33 | | 0.902675 | | 6 1 | 2 3 | 34 | | -0.265215 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.052261 | | 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.057558 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.067476 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.079843 | | 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.058588 | | 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | 0.052385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.194084 Printed all double excitations greater than 0.048284 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.838867 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5248400968 14.2816255228 2 0.6285010524 17.1023836129 3 0.8339231432 22.6922030518 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.071681828553579 @@ 6 2 -107.968020872965056 @@ 6 3 -107.762598782127711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7149 % Double Excitation Contribution (+/-): 0.2586 % / 1.0265 % ||T1||/||T2|| : 8.7644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.912482 | | 6 1 | 2 3 | 34 | | -0.366892 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.028455 | | 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.030627 | | 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | -0.024887 | | 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.023630 | | 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | -0.024929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198711 Printed all double excitations greater than 0.022672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3677 % Double Excitation Contribution (+/-): 0.2689 % / 1.3634 % ||T1||/||T2|| : 7.7629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.976484 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | -0.031960 | | 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.029457 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.029631 | | 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | -0.032196 | | 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.025727 | | 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | -0.044162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198361 Printed all double excitations greater than 0.025552 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2441 % Double Excitation Contribution (+/-): 0.4387 % / 1.3172 % ||T1||/||T2|| : 7.4801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.951808 | | 6 1 | 2 3 | 34 | | -0.206895 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.031933 | | 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.030394 | | 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | -0.030058 | | 2 1 5 1 | 7 17 1 3 | 91 71 | (+) 27111 | 0.029383 | | 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | -0.035275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198236 Printed all double excitations greater than 0.026502 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.833923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524834 14.281458 2 0.628491 17.102100 3 0.833914 22.691951 Converged root to diff. 0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -107.762608056149190 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7149 % Double Excitation Contribution (+/-): 0.2586 % / 1.0265 % ||T1||/||T2|| : 8.7644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.912482 | | 6 1 | 2 3 | 34 | | -0.366891 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.028455 | | 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.030627 | | 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | -0.024887 | | 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.023630 | | 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | -0.024929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198711 Printed all double excitations greater than 0.022673 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3677 % Double Excitation Contribution (+/-): 0.2689 % / 1.3634 % ||T1||/||T2|| : 7.7629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.976483 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | -0.031960 | | 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.029457 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.029631 | | 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | -0.032196 | | 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.025727 | | 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | -0.044162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198361 Printed all double excitations greater than 0.025552 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2441 % Double Excitation Contribution (+/-): 0.4387 % / 1.3172 % ||T1||/||T2|| : 7.4801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.951808 | | 6 1 | 2 3 | 34 | | -0.206899 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.031933 | | 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.030394 | | 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | -0.030058 | | 2 1 5 1 | 7 17 1 3 | 91 71 | (+) 27111 | 0.029383 | | 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | -0.035275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198236 Printed all double excitations greater than 0.026502 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.628491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524890 14.282979 2 0.628491 17.102108 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -107.968030988407861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7295 % Double Excitation Contribution (+/-): 0.2558 % / 1.0147 % ||T1||/||T2|| : 8.8154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.912611 | | 6 1 | 2 3 | 34 | | -0.366685 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.028207 | | 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.030470 | | 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | -0.024770 | | 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.023404 | | 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | -0.024566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198725 Printed all double excitations greater than 0.022543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3921 % Double Excitation Contribution (+/-): 0.2650 % / 1.3429 % ||T1||/||T2|| : 7.8226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.976560 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | -0.031771 | | 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.029141 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.029330 | | 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | -0.031996 | | 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.025404 | | 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | -0.043575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198386 Printed all double excitations greater than 0.025360 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.524890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524916 14.283685 Converged root to diff. -0.000026 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.071606138562302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7359 % Double Excitation Contribution (+/-): 0.2545 % / 1.0096 % ||T1||/||T2|| : 8.8378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.912675 | | 6 1 | 2 3 | 34 | | -0.366609 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.028101 | | 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.030401 | | 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | -0.024718 | | 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.023310 | | 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | -0.024411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198732 Printed all double excitations greater than 0.022486 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.846490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5713032874 15.5459532547 2 0.6347410265 17.2721819460 3 0.8408477154 22.8806302456 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.025218637919053 @@ 7 2 -107.961780898847437 @@ 7 3 -107.755674209960404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0776 % Double Excitation Contribution : 5.9224 % ||T1||/||T2|| : 3.9856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.221927 | | 7 1 | 1 3 | 33 | | 0.902253 | | 7 1 | 2 3 | 34 | | -0.265269 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.080729 | | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.067923 | | 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.057969 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.052905 | | 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.059286 | | 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.053410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.193987 Printed all double excitations greater than 0.048672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4367 % Double Excitation Contribution : 5.5633 % ||T1||/||T2|| : 4.1201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.938842 | | 7 1 | 1 3 | 33 | | -0.198813 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.062849 | | 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.056834 | | 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.057968 | | 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.062041 | | 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.058960 | | 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.056498 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | 0.074655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.194357 Printed all double excitations greater than 0.047173 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4854 % Double Excitation Contribution : 5.5146 % ||T1||/||T2|| : 4.1393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.960979 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.049050 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.047490 | | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.078842 | | 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.051571 | | 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | 0.069538 | | 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.053315 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.060974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.194407 Printed all double excitations greater than 0.046966 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.840848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.571302 15.545905 2 0.634738 17.272111 3 0.840854 22.880813 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -107.755667509031611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0776 % Double Excitation Contribution : 5.9224 % ||T1||/||T2|| : 3.9856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.221931 | | 7 1 | 1 3 | 33 | | 0.902252 | | 7 1 | 2 3 | 34 | | -0.265269 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.080728 | | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.067924 | | 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.057969 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.052905 | | 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.059287 | | 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.053410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.193987 Printed all double excitations greater than 0.048672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4367 % Double Excitation Contribution : 5.5633 % ||T1||/||T2|| : 4.1201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.938842 | | 7 1 | 1 3 | 33 | | -0.198811 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.062849 | | 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.056834 | | 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.057968 | | 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.062041 | | 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.058960 | | 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.056498 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | 0.074655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.194357 Printed all double excitations greater than 0.047173 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4879 % Double Excitation Contribution : 5.5121 % ||T1||/||T2|| : 4.1403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.960992 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.049040 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.047476 | | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.078813 | | 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.051561 | | 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | 0.069510 | | 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.053296 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.060954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.194410 Printed all double excitations greater than 0.046956 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.634738 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.571354 15.547323 2 0.634762 17.272763 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -107.961759562881838 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1520 % Double Excitation Contribution : 5.8480 % ||T1||/||T2|| : 4.0124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.222325 | | 7 1 | 1 3 | 33 | | 0.902574 | | 7 1 | 2 3 | 34 | | -0.265230 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.080022 | | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.067567 | | 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.057644 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.052393 | | 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.058737 | | 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.052596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.194064 Printed all double excitations greater than 0.048365 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5224 % Double Excitation Contribution : 5.4776 % ||T1||/||T2|| : 4.1540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.939260 | | 7 1 | 1 3 | 33 | | -0.198984 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.062447 | | 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.056243 | | 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.057328 | | 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.061663 | | 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.058253 | | 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.055847 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | 0.073578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.194445 Printed all double excitations greater than 0.046809 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.571354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.571370 15.547779 Converged root to diff. -0.000017 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.025151531545617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1716 % Double Excitation Contribution : 5.8284 % ||T1||/||T2|| : 4.0196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.222370 | | 7 1 | 1 3 | 33 | | 0.902675 | | 7 1 | 2 3 | 34 | | -0.265215 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.079843 | | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.067476 | | 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.057558 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.052261 | | 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.058588 | | 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.052385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.194084 Printed all double excitations greater than 0.048284 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.838867 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5248400968 14.2816255228 2 0.6285010524 17.1023836129 3 0.8339231432 22.6922030518 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.071681828553579 @@ 7 2 -107.968020872965027 @@ 7 3 -107.762598782127682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7149 % Double Excitation Contribution (+/-): 0.2586 % / 1.0265 % ||T1||/||T2|| : 8.7644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.912482 | | 7 1 | 2 3 | 34 | | -0.366892 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | -0.024887 | | 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.030627 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.028455 | | 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.023630 | | 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | -0.024929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198711 Printed all double excitations greater than 0.022672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3677 % Double Excitation Contribution (+/-): 0.2689 % / 1.3634 % ||T1||/||T2|| : 7.7629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.976484 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | -0.032196 | | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.029631 | | 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.029457 | | 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | -0.031960 | | 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.025727 | | 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | -0.044162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198361 Printed all double excitations greater than 0.025552 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2441 % Double Excitation Contribution (+/-): 0.4387 % / 1.3172 % ||T1||/||T2|| : 7.4801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.951808 | | 7 1 | 2 3 | 34 | | -0.206895 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.031933 | | 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | -0.030058 | | 5 2 3 2 | 3 2 1 1 | 59 83 | (+) 36427 | 0.029383 | | 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | -0.035275 | | 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.030394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198236 Printed all double excitations greater than 0.026502 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.833923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524834 14.281458 2 0.628491 17.102100 3 0.833914 22.691951 Converged root to diff. 0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -107.762608056149332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7149 % Double Excitation Contribution (+/-): 0.2586 % / 1.0265 % ||T1||/||T2|| : 8.7644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.912482 | | 7 1 | 2 3 | 34 | | -0.366891 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | -0.024887 | | 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.030627 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.028455 | | 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.023630 | | 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | -0.024929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198711 Printed all double excitations greater than 0.022673 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3677 % Double Excitation Contribution (+/-): 0.2689 % / 1.3634 % ||T1||/||T2|| : 7.7629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.976483 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | -0.032196 | | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.029631 | | 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.029457 | | 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | -0.031960 | | 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.025727 | | 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | -0.044162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198361 Printed all double excitations greater than 0.025552 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2441 % Double Excitation Contribution (+/-): 0.4387 % / 1.3172 % ||T1||/||T2|| : 7.4801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.951808 | | 7 1 | 2 3 | 34 | | -0.206899 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.031933 | | 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | -0.030058 | | 5 2 3 2 | 3 2 1 1 | 59 83 | (+) 36427 | 0.029383 | | 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | -0.035275 | | 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.030394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198236 Printed all double excitations greater than 0.026502 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.628491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524890 14.282979 2 0.628491 17.102108 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -107.968030988407833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7295 % Double Excitation Contribution (+/-): 0.2558 % / 1.0147 % ||T1||/||T2|| : 8.8154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.912611 | | 7 1 | 2 3 | 34 | | -0.366685 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | -0.024770 | | 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.030470 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.028207 | | 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.023404 | | 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | -0.024566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198725 Printed all double excitations greater than 0.022543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3921 % Double Excitation Contribution (+/-): 0.2650 % / 1.3429 % ||T1||/||T2|| : 7.8226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.976560 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | -0.031996 | | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.029330 | | 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.029141 | | 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | -0.031771 | | 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.025404 | | 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | -0.043575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198386 Printed all double excitations greater than 0.025360 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.524890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.524916 14.283685 Converged root to diff. -0.000026 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.071606138562302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7359 % Double Excitation Contribution (+/-): 0.2545 % / 1.0096 % ||T1||/||T2|| : 8.8378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.912675 | | 7 1 | 2 3 | 34 | | -0.366609 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | -0.024718 | | 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.030401 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.028101 | | 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.023310 | | 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | -0.024411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198732 Printed all double excitations greater than 0.022486 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49532 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.000582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7450113279 20.2727894855 2 0.7482417093 20.3606926339 3 0.9992410995 27.1907334759 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.851510597404797 @@ 8 2 -107.848280216044401 @@ 8 3 -107.597280825885974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7753 % Double Excitation Contribution : 3.2247 % ||T1||/||T2|| : 5.4782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | -0.643998 | | 6 3 | 2 1 | 42 | | 0.258141 | | 7 2 | 1 1 | 25 | | 0.643998 | | 7 2 | 2 1 | 26 | | -0.258141 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.009855 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.008153 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | -0.008526 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.012106 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.008386 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.011212 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.008386 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.009476 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.008153 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | 0.008526 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.012106 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.011212 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.008386 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.008386 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.009476 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.009855 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.015096 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.013646 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.015096 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.013646 | | 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.008101 | | 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.008101 | | 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.015186 | | 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.014889 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009401 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.015971 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.016446 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.016446 | | 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.010226 | | 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.010226 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.015241 | | 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.010720 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.015241 | | 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.010720 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.009354 | | 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | -0.007411 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.009354 | | 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.007411 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008641 | | 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | 0.007481 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.015096 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.013646 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.015096 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.013646 | | 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.008101 | | 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.008101 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.016446 | | 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.015186 | | 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.010226 | | 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.014889 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009401 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.015971 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.016446 | | 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.010226 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.015241 | | 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.010720 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.009354 | | 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | 0.007411 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.015241 | | 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.010720 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.009354 | | 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.007411 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008641 | | 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | -0.007481 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.008153 | | 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | 0.007805 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.008526 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.024233 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.012586 | | 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.013691 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.008386 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.025979 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.018995 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.012106 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.014114 | | 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.016516 | | 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | -0.009568 | | 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | 0.007397 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.024926 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.008346 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.019991 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.009476 | | 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.011999 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.009210 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.030906 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.018043 | | 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.014081 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.008386 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.010310 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.008153 | | 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | -0.007805 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.008526 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.030906 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.018043 | | 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.014081 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.008386 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.010310 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.025979 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.018995 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.012106 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.014114 | | 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.016516 | | 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | 0.009568 | | 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | -0.007397 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.024926 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.008346 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.019991 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.009476 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.024233 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.012586 | | 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.013691 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.008386 | | 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.011999 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.009210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.196749 Printed all double excitations greater than 0.007183 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4880 % Double Excitation Contribution : 4.5120 % ||T1||/||T2|| : 4.6003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.646490 | | 6 3 | 2 1 | 42 | | -0.239904 | | 7 2 | 1 1 | 25 | | 0.646490 | | 7 2 | 2 1 | 26 | | -0.239904 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.058784 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.058784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.195436 Printed all double excitations greater than 0.042483 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7373 % Double Excitation Contribution : 6.2627 % ||T1||/||T2|| : 3.8688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.963121 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | -0.061746 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.056592 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.056592 | | 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | -0.061746 | | 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | 0.057264 | | 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | 0.064032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.193636 Printed all double excitations greater than 0.050051 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.999241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.745012 20.272799 2 0.748243 20.360722 3 0.999241 27.190736 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -107.597280715080714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7753 % Double Excitation Contribution : 3.2247 % ||T1||/||T2|| : 5.4782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | -0.643998 | | 6 3 | 2 1 | 42 | | 0.258141 | | 7 2 | 1 1 | 25 | | 0.643998 | | 7 2 | 2 1 | 26 | | -0.258141 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.009855 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.008153 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | -0.008526 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.012106 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.008386 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.011212 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.008386 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.009476 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.008153 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | 0.008526 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.012106 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.011212 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.008386 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.008386 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.009476 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.009855 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.015096 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.013646 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.015096 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.013646 | | 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.008101 | | 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.008101 | | 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.015186 | | 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.014889 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009401 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.015971 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.016446 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.016446 | | 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.010226 | | 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.010226 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.015241 | | 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.010720 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.015241 | | 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.010720 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.009354 | | 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | -0.007411 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.009354 | | 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.007411 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008641 | | 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | 0.007481 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.015096 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.013646 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.015096 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.013646 | | 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.008101 | | 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.008101 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.016446 | | 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.015186 | | 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.010226 | | 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.014889 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009401 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.015971 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.016446 | | 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.010226 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.015241 | | 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.010720 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.009354 | | 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | 0.007411 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.015241 | | 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.010720 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.009354 | | 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.007411 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008641 | | 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | -0.007481 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.008153 | | 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | 0.007805 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.008526 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.024233 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.012586 | | 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.013691 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.008386 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.025979 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.018995 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.012106 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.014114 | | 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.016516 | | 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | -0.009568 | | 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | 0.007397 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.024926 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.008346 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.019991 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.009476 | | 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.011999 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.009210 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.030906 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.018043 | | 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.014081 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.008386 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.010310 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.008153 | | 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | -0.007805 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.008526 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.030906 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.018043 | | 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.014081 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.008386 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.010310 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.025979 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.018995 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.012106 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.014114 | | 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.016516 | | 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | 0.009568 | | 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | -0.007397 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.024926 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.008346 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.019991 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.009476 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.024233 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.012586 | | 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.013691 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.008386 | | 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.011999 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.009210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.196749 Printed all double excitations greater than 0.007183 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4880 % Double Excitation Contribution : 4.5120 % ||T1||/||T2|| : 4.6003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.646490 | | 6 3 | 2 1 | 42 | | -0.239904 | | 7 2 | 1 1 | 25 | | 0.646490 | | 7 2 | 2 1 | 26 | | -0.239904 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.058784 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.058784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.195436 Printed all double excitations greater than 0.042483 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7373 % Double Excitation Contribution : 6.2627 % ||T1||/||T2|| : 3.8688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.963121 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | -0.061746 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.056592 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.056592 | | 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | -0.061746 | | 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | 0.057264 | | 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | 0.064032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.193636 Printed all double excitations greater than 0.050051 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.748243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.745208 20.278153 2 0.748559 20.369326 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.748559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.745208 20.278150 2 0.748559 20.369319 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -107.847963188522471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8156 % Double Excitation Contribution : 3.1844 % ||T1||/||T2|| : 5.5139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | -0.644161 | | 6 3 | 2 1 | 42 | | 0.258121 | | 7 2 | 1 1 | 25 | | 0.644161 | | 7 2 | 2 1 | 26 | | -0.258121 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.009822 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.008121 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | -0.008515 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.012020 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.008378 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.011157 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.008378 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.009436 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.008121 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | 0.008515 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.012020 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.011157 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.008378 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.008378 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.009436 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.009822 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.015032 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.013634 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.015032 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.013634 | | 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.008086 | | 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.008086 | | 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.015029 | | 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.014702 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009330 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.015911 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.016333 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.016333 | | 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.010184 | | 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.010184 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.015165 | | 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.010687 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.015165 | | 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.010687 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.009340 | | 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | -0.007403 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.009340 | | 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.007403 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008595 | | 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | 0.007475 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.015032 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.013634 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.015032 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.013634 | | 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.008086 | | 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.008086 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.016333 | | 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.015029 | | 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.010184 | | 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.014702 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009330 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.015911 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.016333 | | 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.010184 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.015165 | | 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.010687 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.009340 | | 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | 0.007403 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.015165 | | 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.010687 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.009340 | | 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.007403 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008595 | | 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | -0.007475 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.008121 | | 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | 0.007774 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.008515 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.023830 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.012526 | | 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.013613 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.008378 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.025465 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.018655 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.012020 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.014008 | | 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.016429 | | 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | -0.009545 | | 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | 0.007391 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.024455 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.008257 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.019856 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.009436 | | 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.011982 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.009134 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.030468 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.017957 | | 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.014014 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.008378 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.010311 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.008121 | | 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | -0.007774 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.008515 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.030468 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.017957 | | 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.014014 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.008378 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.010311 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.025465 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.018655 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.012020 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.014008 | | 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.016429 | | 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | 0.009545 | | 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | -0.007391 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.024455 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.008257 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.019856 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.009436 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.023830 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.012526 | | 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.013613 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.008378 | | 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.011982 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.009134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.196790 Printed all double excitations greater than 0.007138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5657 % Double Excitation Contribution : 4.4343 % ||T1||/||T2|| : 4.6424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.646799 | | 6 3 | 2 1 | 42 | | -0.239886 | | 7 2 | 1 1 | 25 | | 0.646799 | | 7 2 | 2 1 | 26 | | -0.239886 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.057717 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.057717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.195515 Printed all double excitations greater than 0.042115 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.745208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.745209 20.278179 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -107.851312533929217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8156 % Double Excitation Contribution : 3.1844 % ||T1||/||T2|| : 5.5139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | -0.644161 | | 6 3 | 2 1 | 42 | | 0.258121 | | 7 2 | 1 1 | 25 | | 0.644161 | | 7 2 | 2 1 | 26 | | -0.258121 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.009822 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.008121 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | -0.008515 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.012020 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.008378 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.011157 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.008378 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.009436 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.008121 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | 0.008515 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.012020 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.011157 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.008378 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.008378 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.009436 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.009822 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.015032 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.013634 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.015032 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.013634 | | 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.008086 | | 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.008086 | | 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.015029 | | 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.014702 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009330 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.015911 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.016333 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.016333 | | 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.010184 | | 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.010184 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.015165 | | 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.010687 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.015165 | | 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.010687 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.009340 | | 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | -0.007403 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.009340 | | 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.007403 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008595 | | 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | 0.007475 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.015032 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.013634 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.015032 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.013634 | | 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.008086 | | 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.008086 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.016333 | | 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.015029 | | 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.010184 | | 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.014702 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009330 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.015911 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.016333 | | 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.010184 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.015165 | | 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.010687 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.009340 | | 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | 0.007403 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.015165 | | 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.010687 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.009340 | | 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.007403 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008595 | | 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | -0.007475 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.008121 | | 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | 0.007774 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.008515 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.023830 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.012526 | | 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.013613 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.008378 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.025465 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.018655 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.012020 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.014008 | | 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.016429 | | 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | -0.009545 | | 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | 0.007391 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.024455 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.008257 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.019856 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.009436 | | 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.011982 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.009134 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.030468 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.017957 | | 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.014014 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.008378 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.010311 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.008121 | | 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | -0.007774 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.008515 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.030468 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.017957 | | 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.014014 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.008378 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.010311 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.025465 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.018655 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.012020 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.014008 | | 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.016429 | | 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | 0.009545 | | 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | -0.007391 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.024455 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.008257 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.019856 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.009436 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.023830 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.012526 | | 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.013613 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.008378 | | 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.011982 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.009134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.196790 Printed all double excitations greater than 0.007138 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 98992 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.987154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7161894248 19.4885056057 2 0.7405515411 20.1514325120 3 0.9840666221 26.7778149409 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.880332500537207 @@ 8 2 -107.855970384255855 @@ 8 3 -107.612455303296954 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1236 % Double Excitation Contribution (+/-): 0.1957 % / 0.6806 % ||T1||/||T2|| : 10.6352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.634559 | | 6 3 | 2 1 | 42 | | -0.291537 | | 7 2 | 1 1 | 25 | | 0.634559 | | 7 2 | 2 1 | 26 | | -0.291537 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.004041 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008834 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.007639 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.004041 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007457 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006825 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004898 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.005638 | | 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.004333 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.007433 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.005617 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004805 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.007809 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007632 | | 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | 0.004820 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.008018 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.004397 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004669 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.007440 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.005154 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004332 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.003963 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | 0.003770 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.007141 | | 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.005027 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.004550 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003962 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004898 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.005638 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007457 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006825 | | 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.004333 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007632 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.007433 | | 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | 0.004820 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.005617 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004805 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.007809 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.007141 | | 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.005027 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.004550 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.008018 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.004397 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004669 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.007440 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.005154 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004332 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.003963 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | 0.003770 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003962 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004189 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.004786 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | -0.003810 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004232 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.011517 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.006116 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.006517 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.004253 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.010096 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.011866 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.005857 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.008990 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.006040 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | -0.004391 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.006783 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.006560 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.007721 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.004617 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.011545 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.003940 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.009430 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.004867 | | 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.005796 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004475 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.014740 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.007692 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.007127 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004489 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004189 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.004786 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | -0.003810 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004232 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.014740 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.007692 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.007127 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004489 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.010096 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.011866 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.005857 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.008990 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.006040 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | -0.004391 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.006783 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.006560 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.007721 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.004617 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.011545 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.003940 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.009430 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.004867 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.008834 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.011517 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.006116 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.007639 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.006517 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.004253 | | 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.005796 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199122 Printed all double excitations greater than 0.003745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5992 % Double Excitation Contribution (+/-): 0.2412 % / 1.1596 % ||T1||/||T2|| : 8.3899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.648556 | | 6 3 | 2 1 | 42 | | -0.263983 | | 7 2 | 1 1 | 25 | | -0.648556 | | 7 2 | 2 1 | 26 | | 0.263983 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.030515 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.030515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198594 Printed all double excitations greater than 0.023671 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0013 % Double Excitation Contribution (+/-): 0.2409 % / 2.7578 % ||T1||/||T2|| : 5.6875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.974406 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.065149 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.037957 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.065149 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.037957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196978 Printed all double excitations greater than 0.034634 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.984067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.716188 19.488455 2 0.740551 20.151407 3 0.984063 26.777718 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -107.612458863025410 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1236 % Double Excitation Contribution (+/-): 0.1957 % / 0.6806 % ||T1||/||T2|| : 10.6352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.634559 | | 6 3 | 2 1 | 42 | | -0.291537 | | 7 2 | 1 1 | 25 | | 0.634559 | | 7 2 | 2 1 | 26 | | -0.291537 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.004041 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008834 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.007639 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.004041 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007457 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006825 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004898 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.005638 | | 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.004333 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.007434 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.005617 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004805 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.007809 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007632 | | 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | 0.004820 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.008018 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.004397 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004669 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.007440 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.005154 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004332 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.003963 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | 0.003770 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.007141 | | 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.005027 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.004550 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003962 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004898 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.005638 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007457 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006825 | | 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.004333 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007632 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.007434 | | 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | 0.004820 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.005617 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004805 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.007809 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.007141 | | 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.005027 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.004550 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.008018 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.004397 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004669 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.007440 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.005154 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004332 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.003963 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | 0.003770 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003962 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004189 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.004786 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | -0.003810 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004232 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.011517 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.006116 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.006517 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.004253 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.010096 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.011866 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.005857 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.008990 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.006040 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | -0.004391 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.006783 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.006560 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.007721 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.004617 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.011545 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.003940 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.009430 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.004867 | | 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.005796 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004475 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.014740 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.007692 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.007127 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004489 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004189 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.004786 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | -0.003810 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004232 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.014740 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.007692 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.007127 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004489 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.010096 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.011866 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.005857 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.008990 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.006040 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | -0.004391 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.006783 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.006560 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.007721 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.004617 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.011545 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.003940 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.009430 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.004867 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.008834 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.011517 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.006116 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.007639 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.006517 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.004253 | | 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.005796 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199122 Printed all double excitations greater than 0.003745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5992 % Double Excitation Contribution (+/-): 0.2412 % / 1.1596 % ||T1||/||T2|| : 8.3899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.648556 | | 6 3 | 2 1 | 42 | | -0.263983 | | 7 2 | 1 1 | 25 | | -0.648556 | | 7 2 | 2 1 | 26 | | 0.263983 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.030515 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.030515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198594 Printed all double excitations greater than 0.023671 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0013 % Double Excitation Contribution (+/-): 0.2409 % / 2.7578 % ||T1||/||T2|| : 5.6875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.974406 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.065149 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.037957 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.065149 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.037957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196978 Printed all double excitations greater than 0.034634 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.740551 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.716309 19.491760 2 0.740880 20.160371 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.740880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.716309 19.491764 2 0.740880 20.160372 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -107.855641851670612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1353 % Double Excitation Contribution (+/-): 0.1924 % / 0.6723 % ||T1||/||T2|| : 10.7074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.634614 | | 6 3 | 2 1 | 42 | | -0.291485 | | 7 2 | 1 1 | 25 | | 0.634614 | | 7 2 | 2 1 | 26 | | -0.291485 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.004028 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008681 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.007601 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.004028 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007425 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006817 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004874 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.005631 | | 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.004322 | | 6 3 1 1 | 13 3 1 2 | 13 18 | (-) 13851 | 0.003735 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.007361 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.005545 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004772 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.007780 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007575 | | 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | 0.004797 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.007844 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.004347 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004635 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.007387 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.005122 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004316 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.003959 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | 0.003760 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.007103 | | 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.005008 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.004541 | | 5 1 2 3 | 10 24 1 1 | 58 77 | (-) 20622 | -0.003733 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003941 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004874 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.005631 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007425 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006817 | | 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.004322 | | 7 2 1 1 | 8 3 3 2 | 40 18 | (-) 26646 | 0.003735 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007575 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.007361 | | 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | 0.004797 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.005545 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004772 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.007780 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.007103 | | 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.005008 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.004541 | | 3 1 5 2 | 15 4 2 1 | 114 49 | (-) 30254 | -0.003733 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.007844 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.004347 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004635 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.007387 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.005122 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004316 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.003959 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | 0.003760 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003941 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004173 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.004768 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | -0.003797 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004227 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.011337 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.006086 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.006485 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.004248 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.009867 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.011649 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.005736 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.008834 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005995 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | -0.004356 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.006736 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.006522 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.007684 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.004607 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.011338 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.003897 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.009371 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.004843 | | 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.005789 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004438 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.014542 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.007656 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.007096 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004490 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004173 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.004768 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | -0.003797 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004227 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.014542 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.007656 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.007096 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004490 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.009867 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.011649 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.005736 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.008834 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005995 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | -0.004356 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.006736 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.006522 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.007684 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.004607 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.011338 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.003897 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.009371 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.004843 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.008681 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.011337 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.006086 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.007601 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.006485 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.004248 | | 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.005789 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199133 Printed all double excitations greater than 0.003720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6242 % Double Excitation Contribution (+/-): 0.2369 % / 1.1389 % ||T1||/||T2|| : 8.4666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.648679 | | 6 3 | 2 1 | 42 | | -0.263918 | | 7 2 | 1 1 | 25 | | -0.648679 | | 7 2 | 2 1 | 26 | | 0.263918 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.029953 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.029953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198619 Printed all double excitations greater than 0.023459 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.716309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.716323 19.492144 Converged root to diff. -0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -107.880198805534803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1362 % Double Excitation Contribution (+/-): 0.1921 % / 0.6717 % ||T1||/||T2|| : 10.7132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.634620 | | 6 3 | 2 1 | 42 | | -0.291477 | | 7 2 | 1 1 | 25 | | 0.634620 | | 7 2 | 2 1 | 26 | | -0.291477 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.004027 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008669 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.007594 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.004027 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007421 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006816 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004871 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.005631 | | 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.004321 | | 6 3 1 1 | 13 3 1 2 | 13 18 | (-) 13851 | 0.003735 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.007358 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.005541 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004770 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.007777 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007572 | | 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | 0.004796 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.007836 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.004346 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004635 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.007381 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.005121 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004315 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.003958 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | 0.003759 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.007099 | | 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.005008 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.004540 | | 5 1 2 3 | 10 24 1 1 | 58 77 | (-) 20622 | -0.003732 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003940 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004871 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.005631 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007421 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006816 | | 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.004321 | | 7 2 1 1 | 8 3 3 2 | 40 18 | (-) 26646 | 0.003735 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007572 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.007358 | | 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | 0.004796 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.005541 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004770 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.007777 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.007099 | | 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.005008 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.004540 | | 3 1 5 2 | 15 4 2 1 | 114 49 | (-) 30254 | -0.003732 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.007836 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.004346 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004635 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.007381 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.005121 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004315 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.003958 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | 0.003759 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003940 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004172 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.004764 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | -0.003793 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004226 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.011322 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.006082 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.006480 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.004247 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.009855 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.011635 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.005729 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.008825 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005993 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | -0.004352 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.006731 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.006518 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.007680 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.004605 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.011326 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.003893 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.009366 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.004842 | | 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.005787 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004432 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.014526 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.007652 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.007092 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004490 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004172 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.004764 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | -0.003793 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004226 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.014526 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.007652 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.007092 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004490 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.009855 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.011635 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.005729 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.008825 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005993 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | -0.004352 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.006731 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.006518 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.007680 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.004605 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.011326 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.003893 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.009366 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.004842 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.008669 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.011322 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.006082 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.007594 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.006480 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.004247 | | 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.005787 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199134 Printed all double excitations greater than 0.003718 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.1504570805 Total MP2 energy: -108.5734655597 Total CC2 energy: -108.5751379186 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6374006 | 17.34455 | 139893.258 | 95.77 | | ^1Ag | 2 | 0.6465533 | 17.59361 | 141902.049 | 96.55 | | ^1Ag | 3 | 0.7277012 | 19.80176 | 159711.949 | 95.54 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5712539 | 15.54461 | 125375.731 | 99.27 | | ^3Ag | 2 | 0.6323152 | 17.20617 | 138777.144 | 98.51 | | ^3Ag | 3 | 0.7164042 | 19.49435 | 157232.547 | 98.46 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6087519 | 16.56498 | 133605.591 | 96.35 | | ^1B3u | 2 | 0.6355810 | 17.29504 | 139493.914 | 95.99 | | ^1B3u | 3 | 0.8172272 | 22.23788 | 179360.645 | 96.73 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5251695 | 14.29059 | 115261.371 | 99.19 | | ^3B3u | 2 | 0.6256902 | 17.02590 | 137323.122 | 98.76 | | ^3B3u | 3 | 0.8073424 | 21.96890 | 177191.167 | 98.88 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6087519 | 16.56498 | 133605.591 | 96.35 | | ^1B2u | 2 | 0.6355810 | 17.29504 | 139493.914 | 95.99 | | ^1B2u | 3 | 0.8172272 | 22.23788 | 179360.645 | 96.73 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5251695 | 14.29059 | 115261.371 | 99.19 | | ^3B2u | 2 | 0.6256902 | 17.02590 | 137323.122 | 98.76 | | ^3B2u | 3 | 0.8073424 | 21.96890 | 177191.167 | 98.88 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8336114 | 22.68372 | 182956.545 | 96.84 | | ^1B1g | 2 | 0.8380630 | 22.80485 | 183933.569 | 96.90 | | ^1B1g | 3 | 1.0092086 | 27.46196 | 221495.691 | 96.31 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8253324 | 22.45844 | 181139.530 | 99.00 | | ^3B1g | 2 | 0.8390919 | 22.83285 | 184159.383 | 98.92 | | ^3B1g | 3 | 0.9941639 | 27.05258 | 218193.760 | 98.93 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6130582 | 16.68216 | 134550.713 | 96.36 | | ^1B1u | 2 | 0.6376030 | 17.35006 | 139937.676 | 95.32 | | ^1B1u | 3 | 0.7257836 | 19.74958 | 159291.079 | 95.82 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5713527 | 15.54730 | 125397.413 | 99.30 | | ^3B1u | 2 | 0.6341121 | 17.25507 | 139171.509 | 98.47 | | ^3B1u | 3 | 0.6914686 | 18.81582 | 151759.810 | 99.40 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5749212 | 15.64440 | 126180.607 | 96.24 | | ^1B2g | 2 | 0.6359000 | 17.30372 | 139563.919 | 96.39 | | ^1B2g | 3 | 0.8464458 | 23.03296 | 185773.380 | 96.31 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5277254 | 14.36014 | 115822.338 | 99.10 | | ^3B2g | 2 | 0.6306051 | 17.15964 | 138401.822 | 98.90 | | ^3B2g | 3 | 0.8386373 | 22.82048 | 184059.617 | 98.73 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5749212 | 15.64440 | 126180.607 | 96.24 | | ^1B3g | 2 | 0.6359000 | 17.30372 | 139563.919 | 96.39 | | ^1B3g | 3 | 0.8464458 | 23.03296 | 185773.380 | 96.31 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5277254 | 14.36014 | 115822.338 | 99.10 | | ^3B3g | 2 | 0.6306051 | 17.15964 | 138401.822 | 98.90 | | ^3B3g | 3 | 0.8386373 | 22.82048 | 184059.617 | 98.73 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7513140 | 20.44429 | 164894.365 | 97.75 | | ^1Au | 2 | 0.7582529 | 20.63311 | 166417.282 | 97.46 | | ^1Au | 3 | 1.0060724 | 27.37662 | 220807.368 | 96.63 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7217085 | 19.63869 | 158396.698 | 99.36 | | ^3Au | 2 | 0.7516529 | 20.45352 | 164968.751 | 99.18 | | ^3Au | 3 | 0.9945353 | 27.06268 | 218275.271 | 99.03 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -107.9377373316 2 ^1Ag -107.9285846043 3 ^1Ag -107.8474367291 1 ^3Ag -108.0038840525 2 ^3Ag -107.9428227202 3 ^3Ag -107.8587337152 1 ^1B3u -107.9663860498 2 ^1B3u -107.9395568731 3 ^1B3u -107.7579106816 1 ^3B3u -108.0499684644 2 ^3B3u -107.9494477293 3 ^3B3u -107.7677955495 1 ^1B2u -107.9663860498 2 ^1B2u -107.9395568731 3 ^1B2u -107.7579106816 1 ^3B2u -108.0499684644 2 ^3B2u -107.9494477293 3 ^3B2u -107.7677955495 1 ^1B1g -107.7415265546 2 ^1B1g -107.7370749084 3 ^1B1g -107.5659292840 1 ^3B1g -107.7498054844 2 ^3B1g -107.7360460232 3 ^3B1g -107.5809739895 1 ^1B1u -107.9620797555 2 ^1B1u -107.9375349460 3 ^1B1u -107.8493543538 1 ^3B1u -108.0037852612 2 ^3B1u -107.9410258593 3 ^3B1u -107.8836693396 1 ^1B2g -108.0002167665 2 ^1B2g -107.9392379085 3 ^1B2g -107.7286921103 1 ^3B2g -108.0474125119 2 ^3B2g -107.9445328143 3 ^3B2g -107.7365005882 1 ^1B3g -108.0002167665 2 ^1B3g -107.9392379085 3 ^1B3g -107.7286921103 1 ^3B3g -108.0474125119 2 ^3B3g -107.9445328143 3 ^3B3g -107.7365005882 1 ^1Au -107.8238239051 2 ^1Au -107.8168849831 3 ^1Au -107.5690655158 1 ^3Au -107.8534294510 2 ^3Au -107.8234849749 3 ^3Au -107.5806025978 Total SCF energy: -108.1504570805 Total RSTAR energy: -108.5751379186 Total CCSD energy: -108.5847678571 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6412016 | 17.44798 | 140727.490 | 95.26 | | ^1Ag | 2 | 0.6456656 | 17.56945 | 141707.216 | 95.77 | | ^1Ag | 3 | 0.7314418 | 19.90355 | 160532.928 | 95.09 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5697690 | 15.50420 | 125049.838 | 99.13 | | ^3Ag | 2 | 0.6353471 | 17.28867 | 139442.569 | 98.48 | | ^3Ag | 3 | 0.7205201 | 19.60635 | 158135.875 | 98.44 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6059534 | 16.48883 | 132991.392 | 95.10 | | ^1B3u | 2 | 0.6362658 | 17.31367 | 139644.192 | 95.42 | | ^1B3u | 3 | 0.8149492 | 22.17590 | 178860.672 | 96.07 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5231397 | 14.23535 | 114815.888 | 99.00 | | ^3B3u | 2 | 0.6252652 | 17.01433 | 137229.858 | 98.63 | | ^3B3u | 3 | 0.8047337 | 21.89792 | 176618.622 | 98.76 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6059534 | 16.48883 | 132991.392 | 95.10 | | ^1B2u | 2 | 0.6362658 | 17.31367 | 139644.192 | 95.42 | | ^1B2u | 3 | 0.8149492 | 22.17590 | 178860.672 | 96.07 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5231397 | 14.23535 | 114815.888 | 99.00 | | ^3B2u | 2 | 0.6252652 | 17.01433 | 137229.858 | 98.63 | | ^3B2u | 3 | 0.8047337 | 21.89792 | 176618.622 | 98.76 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8302417 | 22.59202 | 182216.981 | 96.23 | | ^1B1g | 2 | 0.8341782 | 22.69914 | 183080.950 | 96.21 | | ^1B1g | 3 | 1.0013349 | 27.24771 | 219767.612 | 93.84 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8215269 | 22.35488 | 180304.301 | 98.85 | | ^3B1g | 2 | 0.8352574 | 22.72851 | 183317.812 | 98.76 | | ^3B1g | 3 | 0.9891708 | 26.91671 | 217097.903 | 98.66 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6117404 | 16.64630 | 134261.503 | 95.42 | | ^1B1u | 2 | 0.6416181 | 17.45932 | 140818.896 | 94.82 | | ^1B1u | 3 | 0.7284763 | 19.82285 | 159882.057 | 95.15 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5696111 | 15.49991 | 125015.185 | 99.16 | | ^3B1u | 2 | 0.6370689 | 17.33553 | 139820.454 | 98.45 | | ^3B1u | 3 | 0.6863706 | 18.67709 | 150640.924 | 99.30 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5732109 | 15.59786 | 125805.253 | 95.25 | | ^1B2g | 2 | 0.6357198 | 17.29881 | 139524.358 | 95.62 | | ^1B2g | 3 | 0.8464904 | 23.03418 | 185783.174 | 95.79 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5262833 | 14.32090 | 115505.825 | 98.96 | | ^3B2g | 2 | 0.6290527 | 17.11740 | 138061.113 | 98.71 | | ^3B2g | 3 | 0.8388666 | 22.82672 | 184109.943 | 98.68 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5732109 | 15.59786 | 125805.253 | 95.25 | | ^1B3g | 2 | 0.6357198 | 17.29881 | 139524.358 | 95.62 | | ^1B3g | 3 | 0.8464904 | 23.03418 | 185783.174 | 95.79 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5262833 | 14.32090 | 115505.825 | 98.96 | | ^3B3g | 2 | 0.6290527 | 17.11740 | 138061.113 | 98.71 | | ^3B3g | 3 | 0.8388666 | 22.82672 | 184109.943 | 98.68 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7480139 | 20.35449 | 164170.070 | 97.30 | | ^1Au | 2 | 0.7522781 | 20.47053 | 165105.965 | 96.41 | | ^1Au | 3 | 1.0005818 | 27.22721 | 219602.312 | 95.15 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7178777 | 19.53444 | 157555.932 | 99.28 | | ^3Au | 2 | 0.7447381 | 20.26535 | 163451.113 | 98.90 | | ^3Au | 3 | 0.9871535 | 26.86181 | 216655.153 | 98.44 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -107.9435662273 2 ^1Ag -107.9391022679 3 ^1Ag -107.8533260104 1 ^3Ag -108.0149988674 2 ^3Ag -107.9494207588 3 ^3Ag -107.8642477884 1 ^1B3u -107.9788144847 2 ^1B3u -107.9485020959 3 ^1B3u -107.7698186643 1 ^3B3u -108.0616281725 2 ^3B3u -107.9595026095 3 ^3B3u -107.7800341972 1 ^1B2u -107.9788144847 2 ^1B2u -107.9485020959 3 ^1B2u -107.7698186643 1 ^3B2u -108.0616281725 2 ^3B2u -107.9595026095 3 ^3B2u -107.7800341972 1 ^1B1g -107.7545261968 2 ^1B1g -107.7505896648 3 ^1B1g -107.5834329277 1 ^3B1g -107.7632410054 2 ^3B1g -107.7495104420 3 ^3B1g -107.5955970205 1 ^1B1u -107.9730274300 2 ^1B1u -107.9431497490 3 ^1B1u -107.8562915997 1 ^3B1u -108.0151567587 2 ^3B1u -107.9476989895 3 ^3B1u -107.8983972996 1 ^1B2g -108.0115569408 2 ^1B2g -107.9490480988 3 ^1B2g -107.7382774228 1 ^3B2g -108.0584845877 2 ^3B2g -107.9557151370 3 ^3B2g -107.7459012259 1 ^1B3g -108.0115569408 2 ^1B3g -107.9490480988 3 ^1B3g -107.7382774228 1 ^3B3g -108.0584845877 2 ^3B3g -107.9557151370 3 ^3B3g -107.7459012259 1 ^1Au -107.8367539713 2 ^1Au -107.8324897197 3 ^1Au -107.5841860901 1 ^3Au -107.8668902047 2 ^3Au -107.8400297823 3 ^3Au -107.5976143387 Total SCF energy: -108.1504570805 Total RSTAR energy: -108.5847678571 Total CC3 energy: -108.5965219254 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6382186 | 17.36681 | 140072.783 | 93.89 | | ^1Ag | 2 | 0.6434518 | 17.50921 | 141221.351 | 94.83 | | ^1Ag | 3 | 0.7282116 | 19.81565 | 159823.969 | 93.66 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5684496 | 15.46830 | 124760.269 | 98.93 | | ^3Ag | 2 | 0.6333162 | 17.23341 | 138996.848 | 98.02 | | ^3Ag | 3 | 0.7176787 | 19.52903 | 157512.268 | 97.95 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6046332 | 16.45291 | 132701.640 | 93.94 | | ^1B3u | 2 | 0.6337206 | 17.24441 | 139085.594 | 94.18 | | ^1B3u | 3 | 0.8097301 | 22.03388 | 177715.214 | 94.94 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5230693 | 14.23344 | 114800.440 | 98.80 | | ^3B3u | 2 | 0.6233458 | 16.96210 | 136808.580 | 98.26 | | ^3B3u | 3 | 0.8002272 | 21.77529 | 175629.566 | 98.38 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6046332 | 16.45291 | 132701.640 | 93.94 | | ^1B2u | 2 | 0.6337206 | 17.24441 | 139085.594 | 94.18 | | ^1B2u | 3 | 0.8097301 | 22.03388 | 177715.214 | 94.94 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5230693 | 14.23344 | 114800.440 | 98.80 | | ^3B2u | 2 | 0.6233458 | 16.96210 | 136808.580 | 98.26 | | ^3B2u | 3 | 0.8002272 | 21.77529 | 175629.566 | 98.38 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8255297 | 22.46381 | 181182.835 | 95.19 | | ^1B1g | 2 | 0.8294116 | 22.56944 | 182034.798 | 95.11 | | ^1B1g | 3 | 0.9954175 | 27.08669 | 218468.895 | 87.46 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8173207 | 22.24043 | 179381.152 | 98.50 | | ^3B1g | 2 | 0.8306169 | 22.60224 | 182299.342 | 98.38 | | ^3B1g | 3 | 0.9872056 | 26.86323 | 216666.582 | 98.28 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6096050 | 16.58820 | 133792.835 | 94.46 | | ^1B1u | 2 | 0.6387263 | 17.38063 | 140184.222 | 93.26 | | ^1B1u | 3 | 0.7267677 | 19.77636 | 159507.075 | 93.83 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5687003 | 15.47512 | 124815.294 | 98.98 | | ^3B1u | 2 | 0.6349123 | 17.27684 | 139347.132 | 97.97 | | ^3B1u | 3 | 0.6852117 | 18.64556 | 150386.573 | 99.17 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5713704 | 15.54778 | 125401.305 | 94.17 | | ^1B2g | 2 | 0.6347624 | 17.27276 | 139314.234 | 94.52 | | ^1B2g | 3 | 0.8408544 | 22.88081 | 184546.211 | 94.49 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5249158 | 14.28369 | 115205.698 | 98.74 | | ^3B2g | 2 | 0.6284909 | 17.10211 | 137937.815 | 98.39 | | ^3B2g | 3 | 0.8339139 | 22.69195 | 183022.937 | 98.24 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5713704 | 15.54778 | 125401.305 | 94.17 | | ^1B3g | 2 | 0.6347624 | 17.27276 | 139314.234 | 94.52 | | ^1B3g | 3 | 0.8408544 | 22.88081 | 184546.211 | 94.49 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5249158 | 14.28369 | 115205.698 | 98.74 | | ^3B3g | 2 | 0.6284909 | 17.10211 | 137937.815 | 98.39 | | ^3B3g | 3 | 0.8339139 | 22.69195 | 183022.937 | 98.24 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7452094 | 20.27818 | 163554.555 | 96.82 | | ^1Au | 2 | 0.7485587 | 20.36932 | 164289.651 | 95.57 | | ^1Au | 3 | 0.9992412 | 27.19074 | 219308.094 | 93.74 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7163231 | 19.49214 | 157214.751 | 99.14 | | ^3Au | 2 | 0.7408801 | 20.16037 | 162604.380 | 98.62 | | ^3Au | 3 | 0.9840631 | 26.77772 | 215976.876 | 97.00 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -107.9583033618 2 ^1Ag -107.9530700988 3 ^1Ag -107.8683103336 1 ^3Ag -108.0280723066 2 ^3Ag -107.9632056791 3 ^3Ag -107.8788432210 1 ^1B3u -107.9918887594 2 ^1B3u -107.9628013233 3 ^1B3u -107.7867918249 1 ^3B3u -108.0734526307 2 ^3B3u -107.9731761655 3 ^3B3u -107.7962947365 1 ^1B2u -107.9918887594 2 ^1B2u -107.9628013233 3 ^1B2u -107.7867918249 1 ^3B2u -108.0734526307 2 ^3B2u -107.9731761655 3 ^3B2u -107.7962947365 1 ^1B1g -107.7709921813 2 ^1B1g -107.7671103494 3 ^1B1g -107.6011043892 1 ^3B1g -107.7792012511 2 ^3B1g -107.7659050014 3 ^3B1g -107.6093163305 1 ^1B1u -107.9869169081 2 ^1B1u -107.9577956084 3 ^1B1u -107.8697542114 1 ^3B1u -108.0278215976 2 ^3B1u -107.9616096702 3 ^3B1u -107.9113102749 1 ^1B2g -108.0251515315 2 ^1B2g -107.9617595629 3 ^1B2g -107.7556675090 1 ^3B2g -108.0716061386 2 ^3B2g -107.9680309884 3 ^3B2g -107.7626080561 1 ^1B3g -108.0251515315 2 ^1B3g -107.9617595629 3 ^1B3g -107.7556675090 1 ^3B3g -108.0716061386 2 ^3B3g -107.9680309884 3 ^3B3g -107.7626080561 1 ^1Au -107.8513125339 2 ^1Au -107.8479631885 3 ^1Au -107.5972807151 1 ^3Au -107.8801988055 2 ^3Au -107.8556418517 3 ^3Au -107.6124588630 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 58872.848 14771.115 Date and time (Linux) : Fri Jan 24 00:31:17 2020 Host name : nazare091.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 16 hours 21 minutes 16 seconds Total wall time used in DALTON: 4 hours 6 minutes 12 seconds Date and time (Linux) : Fri Jan 24 00:31:17 2020 Host name : nazare091.cluster