************************************************************************ *************** 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) : Fri Jan 24 18:36:37 2020 Host name : nazare051.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 1.700 ******************************************************************* *********** 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 0.85000000 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 0.8500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8500000000 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: 0.899601 0.000000 Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 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 0.899601 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 5.666221 0.000000 1.000000 0.000000 IC 5.666221 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 89191.55 MHz ( 2.975110 cm-1) @ Nuclear repulsion energy : 28.823529411765 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 2.36 seconds Total CPU time used in HERMIT: 2.55 seconds Total wall time used in HERMIT: 0.65 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 -15.760481 -1.421138 -0.420211 Huckel EHT eigenvalues for symmetry : 2 -0.690547 Huckel EHT eigenvalues for symmetry : 3 -0.690547 Huckel EHT eigenvalues for symmetry : 5 -15.721228 -0.794022 -0.160519 Huckel EHT eigenvalues for symmetry : 6 -0.326853 Huckel EHT eigenvalues for symmetry : 7 -0.326853 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Fri Jan 24 18:36:38 2020 Host name : nazare051.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 0.21 seconds WALL time used in FORMSUP is 0.21 seconds @ 1 -108.288178592 4.19D+00 -1.08D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.996800 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.817965403 9.99D-01 -5.30D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.972076 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.848717271 1.60D-01 -3.08D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.983226 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.850618273 3.57D-02 -1.90D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.982732 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.850732907 4.30D-03 -1.15D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.982976 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -108.850734990 4.62D-04 -2.08D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.982968 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -108.850735010 6.92D-05 -2.00D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.982973 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.850735011 1.03D-05 -5.72D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.982973 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -108.850735011 7.74D-07 -1.23D-11 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.850735010839 7.74D-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 -15.61020492 -1.61157146 -0.65013040 0.29446835 0.38916979 0.77152769 1.07055180 1.23551555 1.63554151 2.54309320 2.60136983 3.04811347 3.08070909 3.44053298 5.00048723 6.66250456 6.80350939 7.27105462 7.41799896 8.87330312 9.03500504 9.17877326 9.32720160 2 B3u -0.71663921 0.33306464 1.11307064 1.30612947 2.44296710 2.77568964 3.13179782 3.82035999 6.81874141 7.32098621 8.53987508 8.68412231 8.76067658 10.72887716 12.90123134 26.09687678 3 B2u -0.71663921 0.33306464 1.11307064 1.30612947 2.44296710 2.77568964 3.13179782 3.82035999 6.81874141 7.32098621 8.53987508 8.68412231 8.76067658 10.72887716 12.90123134 26.09687678 4 B1g 0.77152769 2.54309320 3.08070909 6.80350939 7.41799896 8.87330312 9.17877326 10.40597399 5 B1u -15.59518475 -0.70896068 0.27931940 0.61024184 0.98592916 1.16840569 1.40656770 1.90242314 2.67170687 3.02268840 3.49705327 3.61664571 4.05907930 4.62137498 6.51829194 7.32265342 7.56618734 8.14698757 8.61991042 9.78061842 10.03955458 11.68416913 6 B2g 0.24381366 0.57317218 1.36104180 1.82356740 2.99204596 3.05981697 3.51707377 5.39469170 7.88053098 8.61807566 8.89878281 9.21154678 10.28440112 14.15770698 19.39236801 27.36098158 7 B3g 0.24381366 0.57317218 1.36104180 1.82356740 2.99204596 3.05981697 3.51707377 5.39469170 7.88053098 8.61807566 8.89878281 9.21154678 10.28440112 14.15770698 19.39236801 27.36098158 8 Au 1.16840569 3.02268840 4.05907930 7.56618734 8.14698757 9.78061842 11.72263962 13.10289757 E(LUMO) : 0.24381366 au (symmetry 7) - E(HOMO) : -0.65013040 au (symmetry 1) ------------------------------------------ gap : 0.89394407 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.533 0.291 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.850735010839 @ Nuclear repulsion: 28.823529411765 @ Electronic energy: -137.674264422603 @ Final gradient norm: 0.000000774279 Date and time (Linux) : Fri Jan 24 18:36:38 2020 Host name : nazare051.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 24Jan20 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 0.7085 -0.0175 0.0040 0.0933 -0.0120 0.0000 -0.1395 2 N :s 0.0126 0.7053 0.2082 0.1286 0.0051 0.0000 -0.8827 3 N :s -0.0001 -0.0024 -0.0247 -0.8373 0.5305 0.0000 2.3069 4 N :s -0.0037 -0.1455 0.0761 -0.1471 0.2703 -0.0000 -0.3285 5 N :s -0.0041 -0.1596 0.2257 3.1104 -0.5913 -0.0000 -3.0105 6 N :pz -0.0101 -0.4784 0.7365 -0.1954 -0.1491 0.0000 0.1729 7 N :pz 0.0030 0.0102 -0.0027 0.2440 0.3582 0.0000 -0.0167 8 N :pz 0.0052 0.1820 -0.1536 -1.0202 -1.8065 0.0000 -0.7562 9 N :pz 0.0024 0.1062 -0.0834 0.1501 2.2074 0.0000 1.8818 10 N :dxx -0.0007 -0.0013 0.0016 -0.0312 0.0085 -0.0801 0.0630 11 N :dyy -0.0007 -0.0013 0.0016 -0.0312 0.0085 0.0801 0.0630 12 N :dzz -0.0002 0.0093 -0.0068 -0.0270 -0.0022 0.0000 -0.0053 13 N :dxx -0.0007 -0.0077 0.0055 -0.0542 0.0121 0.3506 0.1142 14 N :dyy -0.0007 -0.0077 0.0055 -0.0542 0.0121 -0.3506 0.1142 15 N :dzz 0.0007 0.0081 -0.0081 -0.0837 0.1078 -0.0000 0.3650 16 N :dxx -0.0001 -0.0011 -0.0099 -0.5833 0.2739 -0.3155 1.2664 17 N :dyy -0.0001 -0.0011 -0.0099 -0.5833 0.2739 0.3155 1.2664 18 N :dzz 0.0000 0.0040 -0.0127 -0.5904 -0.1364 0.0000 -0.1817 19 N :fxxz 0.0001 0.0003 -0.0012 0.0077 0.0142 0.0024 0.0061 20 N :fyyz 0.0001 0.0003 -0.0012 0.0077 0.0142 -0.0024 0.0061 21 N :fzzz -0.0002 -0.0023 0.0015 0.0055 0.0102 -0.0000 0.0080 22 N :fxxz -0.0001 -0.0058 0.0052 0.1125 0.1826 -0.0013 0.0344 23 N :fyyz -0.0001 -0.0058 0.0052 0.1125 0.1826 0.0013 0.0344 24 N :fzzz -0.0002 -0.0073 0.0061 0.1059 0.2620 -0.0000 0.2669 25 N :g500 -0.0000 0.0003 -0.0003 -0.0096 0.0053 -0.0336 0.0243 26 N :g500 -0.0001 0.0007 -0.0006 -0.0192 0.0106 -0.0000 0.0487 27 N :g500 -0.0002 0.0007 -0.0001 -0.0167 0.0012 -0.0355 0.0188 28 N :g500 -0.0000 0.0003 -0.0003 -0.0096 0.0053 0.0336 0.0243 29 N :g500 -0.0002 0.0007 -0.0001 -0.0167 0.0012 0.0355 0.0188 30 N :g500 -0.0001 0.0009 -0.0008 -0.0052 -0.0080 0.0000 -0.0233 Orbital 8 9 10 11 12 13 1 N :s 0.1897 0.0562 -0.0000 0.2003 0.3700 -0.0000 2 N :s 1.0820 0.2635 -0.0000 0.5024 0.8889 -0.0000 3 N :s -0.8871 0.8590 -0.0000 -5.3284 -3.0768 -0.0000 4 N :s 2.7589 5.1304 0.0000 5.3632 6.7707 0.0000 5 N :s 2.0119 -0.9800 0.0000 2.2274 2.0237 0.0000 6 N :pz 0.5030 -0.3752 0.0000 0.0752 -0.3591 0.0000 7 N :pz 0.2973 -4.5065 -0.0000 -0.8058 0.1051 0.0000 8 N :pz -1.7814 17.2328 0.0000 4.6935 -1.5712 -0.0000 9 N :pz 1.2196 0.7584 -0.0000 -1.5123 0.7246 0.0000 10 N :dxx -0.0463 -0.0036 0.1491 -0.0967 -0.1342 0.1205 11 N :dyy -0.0463 -0.0036 -0.1491 -0.0967 -0.1342 -0.1205 12 N :dzz -0.0862 -0.0990 -0.0000 -0.0353 -0.1786 -0.0000 13 N :dxx -0.1004 -0.1062 -0.9844 -0.2351 -0.3241 -0.8583 14 N :dyy -0.1004 -0.1062 0.9844 -0.2351 -0.3241 0.8583 15 N :dzz 0.0904 0.7389 0.0000 -0.8907 0.0949 0.0000 16 N :dxx -0.5183 0.6568 0.2397 -1.2828 -0.8522 0.1525 17 N :dyy -0.5183 0.6568 -0.2397 -1.2828 -0.8522 -0.1525 18 N :dzz -1.8546 -2.9649 -0.0000 0.0361 -1.8273 -0.0000 19 N :fxxz 0.0171 -0.0809 -0.0152 -0.0437 0.0282 0.0342 20 N :fyyz 0.0171 -0.0809 0.0152 -0.0437 0.0282 -0.0342 21 N :fzzz 0.0158 -0.0533 0.0000 -0.0327 0.0326 0.0000 22 N :fxxz 0.1943 -1.8191 0.1848 -0.5099 0.2509 -0.2946 23 N :fyyz 0.1943 -1.8191 -0.1848 -0.5099 0.2509 0.2946 24 N :fzzz 0.3739 -1.4250 -0.0000 -1.0756 0.5947 0.0000 25 N :g500 -0.0113 0.0080 0.0735 -0.0480 -0.0363 0.0554 26 N :g500 -0.0226 0.0160 0.0000 -0.0960 -0.0726 0.0000 27 N :g500 -0.0401 -0.0390 0.0794 -0.0372 -0.1024 0.0533 28 N :g500 -0.0113 0.0080 -0.0735 -0.0480 -0.0363 -0.0554 29 N :g500 -0.0401 -0.0390 -0.0794 -0.0372 -0.1024 -0.0533 30 N :g500 -0.0441 -0.1143 -0.0000 0.0445 -0.0966 -0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6823 -0.2557 0.0601 0.6865 -0.0000 0.1654 -0.6703 2 N :px -0.0151 0.6942 0.6120 2.0247 0.0000 0.4505 1.9970 3 N :px -0.0553 -3.0329 -3.0043 -8.2815 0.0000 -2.5049 -8.6232 4 N :px -0.0769 1.0720 0.4245 0.6952 0.0000 0.1982 0.7496 5 N :dxz -0.0104 0.0058 -0.1655 0.0538 0.0000 -0.2833 0.0352 6 N :dxz -0.0359 0.0162 0.7880 -0.3805 -0.0000 2.3682 -0.2209 7 N :dxz -0.0243 0.0076 -1.0032 0.2993 0.0000 -0.9476 0.2163 8 N :fxxx 0.0001 0.0190 0.0145 0.0496 0.0145 0.0137 0.0706 9 N :fxyy 0.0001 0.0190 0.0145 0.0496 -0.0436 0.0137 0.0706 10 N :fxzz 0.0041 0.0184 0.0061 0.0622 -0.0000 -0.0244 0.0898 11 N :fxxx -0.0007 0.3330 0.2767 0.9562 -0.1300 0.2223 1.3069 12 N :fxyy -0.0007 0.3330 0.2767 0.9562 0.3900 0.2223 1.3069 13 N :fxzz 0.0046 0.3300 0.3653 0.9365 -0.0000 0.5417 1.0732 14 N :g500 0.0007 0.0013 -0.0636 0.0312 -0.0017 -0.1346 0.0131 15 N :g500 0.0007 0.0013 -0.0636 0.0312 0.0051 -0.1346 0.0131 16 N :g500 -0.0004 0.0010 -0.0847 0.0356 0.0000 -0.2002 0.0254 Orbital 8 9 10 11 1 N :px 0.2864 -0.0000 0.2023 2.1875 2 N :px 0.8670 0.0000 -0.2948 -0.8918 3 N :px -0.7828 0.0000 2.1958 -1.9462 4 N :px -0.0888 0.0000 -0.2196 -0.4557 5 N :dxz 0.0602 0.0000 1.5431 -0.3465 6 N :dxz -0.4420 0.0000 -6.7489 2.8169 7 N :dxz 0.7314 0.0000 0.8549 -0.5423 8 N :fxxx -0.0073 0.0227 0.0109 0.0085 9 N :fxyy -0.0073 -0.0681 0.0109 0.0085 10 N :fxzz 0.0809 -0.0000 0.0050 -0.5053 11 N :fxxx 0.3030 -0.0297 -0.2644 0.0159 12 N :fxyy 0.3030 0.0891 -0.2644 0.0159 13 N :fxzz -0.7869 -0.0000 -0.5241 0.6996 14 N :g500 0.0142 -0.1218 0.5408 -0.2401 15 N :g500 0.0142 0.3654 0.5408 -0.2401 16 N :g500 0.0595 -0.0000 0.8876 -0.4247 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6823 -0.2557 0.0601 0.6865 -0.0000 0.1654 -0.6703 2 N :py -0.0151 0.6942 0.6120 2.0247 0.0000 0.4505 1.9970 3 N :py -0.0553 -3.0329 -3.0043 -8.2815 0.0000 -2.5049 -8.6232 4 N :py -0.0769 1.0720 0.4245 0.6952 0.0000 0.1982 0.7496 5 N :dyz -0.0104 0.0058 -0.1655 0.0538 -0.0000 -0.2833 0.0352 6 N :dyz -0.0359 0.0162 0.7880 -0.3805 0.0000 2.3682 -0.2209 7 N :dyz -0.0243 0.0076 -1.0032 0.2993 -0.0000 -0.9476 0.2163 8 N :fxxy 0.0001 0.0190 0.0145 0.0496 -0.0436 0.0137 0.0706 9 N :fyyy 0.0001 0.0190 0.0145 0.0496 0.0145 0.0137 0.0706 10 N :fyzz 0.0041 0.0184 0.0061 0.0622 -0.0000 -0.0244 0.0898 11 N :fxxy -0.0007 0.3330 0.2767 0.9562 0.3900 0.2223 1.3069 12 N :fyyy -0.0007 0.3330 0.2767 0.9562 -0.1300 0.2223 1.3069 13 N :fyzz 0.0046 0.3300 0.3653 0.9365 -0.0000 0.5417 1.0732 14 N :g500 0.0007 0.0013 -0.0636 0.0312 0.0051 -0.1346 0.0131 15 N :g500 0.0007 0.0013 -0.0636 0.0312 -0.0017 -0.1346 0.0131 16 N :g500 -0.0004 0.0010 -0.0847 0.0356 -0.0000 -0.2002 0.0254 Orbital 8 9 10 11 1 N :py 0.2864 -0.0000 0.2023 2.1875 2 N :py 0.8670 0.0000 -0.2948 -0.8918 3 N :py -0.7828 0.0000 2.1958 -1.9462 4 N :py -0.0888 0.0000 -0.2196 -0.4557 5 N :dyz 0.0602 0.0000 1.5431 -0.3465 6 N :dyz -0.4420 -0.0000 -6.7489 2.8169 7 N :dyz 0.7314 0.0000 0.8549 -0.5423 8 N :fxxy -0.0073 -0.0681 0.0109 0.0085 9 N :fyyy -0.0073 0.0227 0.0109 0.0085 10 N :fyzz 0.0809 0.0000 0.0050 -0.5053 11 N :fxxy 0.3030 0.0891 -0.2644 0.0159 12 N :fyyy 0.3030 -0.0297 -0.2644 0.0159 13 N :fyzz -0.7869 -0.0000 -0.5241 0.6996 14 N :g500 0.0142 0.3654 0.5408 -0.2401 15 N :g500 0.0142 -0.1218 0.5408 -0.2401 16 N :g500 0.0595 0.0000 0.8876 -0.4247 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1602 -0.2982 -0.2410 0.0000 1.0022 1.9458 1.5072 2 N :dxy -0.7013 1.9688 1.7165 -0.0000 -4.2773 -7.5613 -5.6604 3 N :dxy 0.6309 -0.4793 -0.3050 0.0000 0.3684 0.5350 0.3750 4 N :fxyz -0.0049 0.0305 -0.0683 0.0000 -0.3641 0.5706 -0.4788 5 N :fxyz 0.0026 -0.3695 0.5892 -0.0000 0.1413 -0.3469 0.2387 6 N :g500 0.0671 -0.1471 -0.1109 -0.1923 0.3818 0.7520 0.6660 7 N :g500 0.0671 -0.1471 -0.1109 0.1923 0.3818 0.7520 0.6660 8 N :g500 0.0709 -0.1588 -0.1067 0.0000 0.7073 0.8686 0.2232 Orbital 8 1 N :dxy -1.9282 2 N :dxy 12.4710 3 N :dxy -0.6231 4 N :fxyz -0.0687 5 N :fxyz 0.0504 6 N :g500 -1.4054 7 N :g500 -1.4054 8 N :g500 -1.3654 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7094 -0.0030 0.0207 -0.0948 -0.0286 -0.0000 -0.1405 2 N :s 0.0098 0.5883 0.2921 -0.2533 0.2396 -0.0000 -0.6742 3 N :s 0.0010 0.0051 0.2225 1.6362 -0.5990 -0.0000 3.0047 4 N :s -0.0002 0.0448 9.4033 7.9136 -23.2146 -0.0000 15.0563 5 N :s -0.0044 -0.0035 14.0685 -38.1142 -14.9194 -0.0000 -28.1297 6 N :pz -0.0073 0.3715 0.1008 0.1162 0.0527 0.0000 -0.6110 7 N :pz 0.0039 0.0010 0.6345 0.4972 -1.4815 -0.0000 1.3444 8 N :pz -0.0011 -0.0698 -9.5184 -4.7545 22.7399 0.0000 -15.1236 9 N :pz 0.0019 -0.0051 -5.4920 8.9985 5.3839 0.0000 5.5758 10 N :dxx -0.0007 0.0019 -0.0048 0.0396 0.0153 0.0715 0.0663 11 N :dyy -0.0007 0.0019 -0.0048 0.0396 0.0153 -0.0715 0.0663 12 N :dzz -0.0003 0.0007 -0.0258 0.0130 0.0482 0.0000 -0.0161 13 N :dxx -0.0002 0.0012 -0.0469 0.0571 0.1198 -0.3147 0.0757 14 N :dyy -0.0002 0.0012 -0.0469 0.0571 0.1198 0.3147 0.0757 15 N :dzz -0.0003 0.0015 0.5384 0.5223 -1.2921 -0.0000 1.3054 16 N :dxx 0.0002 0.0106 0.0629 1.9644 -0.2603 0.7104 2.9390 17 N :dyy 0.0002 0.0106 0.0629 1.9644 -0.2603 -0.7104 2.9390 18 N :dzz 0.0006 0.0078 1.5802 2.2478 -4.0533 -0.0000 3.9253 19 N :fxxz -0.0000 0.0006 0.0168 0.0129 -0.0389 0.0050 0.0374 20 N :fyyz -0.0000 0.0006 0.0168 0.0129 -0.0389 -0.0050 0.0374 21 N :fzzz -0.0001 0.0000 -0.0161 -0.0132 0.0376 0.0000 -0.0343 22 N :fxxz 0.0004 0.0052 0.4825 0.3190 -1.1355 -0.1004 0.9250 23 N :fyyz 0.0004 0.0052 0.4825 0.3190 -1.1355 0.1004 0.9250 24 N :fzzz 0.0003 0.0043 0.3261 0.2544 -0.7600 -0.0000 0.7020 25 N :g500 -0.0001 0.0003 -0.0017 0.0153 0.0040 0.0283 0.0252 26 N :g500 -0.0002 0.0006 -0.0033 0.0306 0.0079 0.0000 0.0504 27 N :g500 -0.0001 0.0003 -0.0188 0.0110 0.0399 0.0434 0.0019 28 N :g500 -0.0001 0.0003 -0.0017 0.0153 0.0040 -0.0283 0.0252 29 N :g500 -0.0001 0.0003 -0.0188 0.0110 0.0399 -0.0434 0.0019 30 N :g500 -0.0000 0.0002 -0.0071 0.0001 0.0134 0.0000 -0.0081 Orbital 8 9 10 11 12 1 N :s -0.1883 -0.0802 0.0000 -0.3383 -0.0234 2 N :s -1.3161 -0.2682 0.0000 -0.5883 -0.1486 3 N :s 1.7443 4.4628 0.0000 7.5603 2.4965 4 N :s -27.5919 40.0070 0.0000 -25.4915 -2.7442 5 N :s -26.7627 -5.6174 -0.0000 -27.1860 5.1013 6 N :pz 0.5233 0.9850 -0.0000 -0.4866 -0.0717 7 N :pz -1.2914 4.3381 0.0000 0.1021 0.3576 8 N :pz 24.7187 -49.1695 -0.0000 11.0221 -4.5568 9 N :pz 6.9191 -0.7567 -0.0000 6.0726 -1.2274 10 N :dxx 0.0551 0.0431 -0.1018 0.1814 -0.0130 11 N :dyy 0.0551 0.0431 0.1018 0.1814 -0.0130 12 N :dzz 0.1022 -0.0744 -0.0000 0.1196 0.0773 13 N :dxx 0.2333 -0.0950 0.7076 0.5835 0.2819 14 N :dyy 0.2333 -0.0950 -0.7076 0.5835 0.2819 15 N :dzz -0.9337 3.4792 0.0000 0.5824 0.1491 16 N :dxx 1.4712 2.5771 -0.6967 3.0247 -0.2362 17 N :dyy 1.4712 2.5771 0.6967 3.0247 -0.2362 18 N :dzz -2.7691 7.5235 0.0000 0.3725 0.5499 19 N :fxxz -0.0329 0.1062 -0.0159 0.0004 -0.0014 20 N :fyyz -0.0329 0.1062 0.0159 0.0004 -0.0014 21 N :fzzz 0.0312 -0.0953 -0.0000 0.0100 0.0401 22 N :fxxz -1.0472 3.0224 0.5766 -0.0122 1.2863 23 N :fyyz -1.0472 3.0224 -0.5766 -0.0122 1.2863 24 N :fzzz -0.6689 2.1695 0.0000 0.1409 0.2344 25 N :g500 0.0249 0.0200 -0.0484 0.0726 -0.0040 26 N :g500 0.0498 0.0399 -0.0000 0.1451 -0.0080 27 N :g500 0.0677 -0.0528 -0.1084 0.1026 -0.0042 28 N :g500 0.0249 0.0200 0.0484 0.0726 -0.0040 29 N :g500 0.0677 -0.0528 0.1084 0.1026 -0.0042 30 N :g500 0.0209 -0.0239 -0.0000 0.0257 0.0510 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.4757 -0.5915 -0.5688 -0.5664 0.4977 -0.0000 0.5868 2 N :px 0.2391 0.7995 0.1930 -4.4424 -1.5474 -0.0000 -3.7804 3 N :px -0.8092 -2.8452 -5.7375 23.4476 0.2577 0.0000 21.2337 4 N :px 1.3978 2.7149 -2.2922 -0.3458 -1.9008 -0.0000 -0.4474 5 N :dxz -0.0012 -0.0337 0.0514 0.0317 0.0944 0.0000 -0.0260 6 N :dxz 0.0388 0.0892 0.2716 -0.9451 0.0951 -0.0000 -0.5535 7 N :dxz -0.1659 -0.6851 4.1512 -4.1228 2.9736 -0.0000 -3.3087 8 N :fxxx 0.0070 0.0203 -0.0009 -0.0970 -0.0473 0.0174 -0.1033 9 N :fxyy 0.0070 0.0203 -0.0009 -0.0970 -0.0473 -0.0523 -0.1033 10 N :fxzz 0.0041 0.0148 -0.0347 0.0056 -0.0859 0.0000 -0.0388 11 N :fxxx 0.1065 0.3398 0.1876 -2.0650 -0.5139 -0.1944 -2.2681 12 N :fxyy 0.1065 0.3398 0.1876 -2.0650 -0.5139 0.5831 -2.2681 13 N :fxzz 0.1320 0.4333 -0.4100 -1.4102 -1.6832 -0.0000 -1.2351 14 N :g500 -0.0039 -0.0163 0.0239 0.0310 0.0656 0.0045 -0.0053 15 N :g500 -0.0039 -0.0163 0.0239 0.0310 0.0656 -0.0136 -0.0053 16 N :g500 -0.0050 -0.0185 0.0780 -0.0595 0.1404 0.0000 -0.0827 Orbital 8 9 10 1 N :px -0.6402 -1.9582 0.0000 2 N :px -1.6138 -0.7913 -0.0000 3 N :px -0.1396 1.1491 0.0000 4 N :px -0.9519 -0.0900 -0.0000 5 N :dxz 0.3570 -0.1289 -0.0000 6 N :dxz 1.0009 2.4403 0.0000 7 N :dxz 2.3462 1.1726 -0.0000 8 N :fxxx -0.0427 0.0085 0.0774 9 N :fxyy -0.0427 0.0085 -0.2323 10 N :fxzz -0.0906 -0.2757 0.0000 11 N :fxxx -0.3952 -0.2741 -0.1111 12 N :fxyy -0.3952 -0.2741 0.3334 13 N :fxzz -1.7718 -1.1339 -0.0000 14 N :g500 0.1952 -0.2589 0.1785 15 N :g500 0.1952 -0.2589 -0.5354 16 N :g500 0.2797 0.2964 -0.0000 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.4757 -0.5915 -0.5688 -0.5664 0.4977 0.0000 0.5868 2 N :py 0.2391 0.7995 0.1930 -4.4424 -1.5474 -0.0000 -3.7804 3 N :py -0.8092 -2.8452 -5.7375 23.4476 0.2577 0.0000 21.2337 4 N :py 1.3978 2.7149 -2.2922 -0.3458 -1.9008 0.0000 -0.4474 5 N :dyz -0.0012 -0.0337 0.0514 0.0317 0.0944 0.0000 -0.0260 6 N :dyz 0.0388 0.0892 0.2716 -0.9451 0.0951 -0.0000 -0.5535 7 N :dyz -0.1659 -0.6851 4.1512 -4.1228 2.9736 -0.0000 -3.3087 8 N :fxxy 0.0070 0.0203 -0.0009 -0.0970 -0.0473 -0.0523 -0.1033 9 N :fyyy 0.0070 0.0203 -0.0009 -0.0970 -0.0473 0.0174 -0.1033 10 N :fyzz 0.0041 0.0148 -0.0347 0.0056 -0.0859 0.0000 -0.0388 11 N :fxxy 0.1065 0.3398 0.1876 -2.0650 -0.5139 0.5831 -2.2681 12 N :fyyy 0.1065 0.3398 0.1876 -2.0650 -0.5139 -0.1944 -2.2681 13 N :fyzz 0.1320 0.4333 -0.4100 -1.4102 -1.6832 -0.0000 -1.2351 14 N :g500 -0.0039 -0.0163 0.0239 0.0310 0.0656 -0.0136 -0.0053 15 N :g500 -0.0039 -0.0163 0.0239 0.0310 0.0656 0.0045 -0.0053 16 N :g500 -0.0050 -0.0185 0.0780 -0.0595 0.1404 0.0000 -0.0827 Orbital 8 9 10 1 N :py -0.6402 -1.9582 0.0000 2 N :py -1.6138 -0.7913 -0.0000 3 N :py -0.1396 1.1491 0.0000 4 N :py -0.9519 -0.0900 -0.0000 5 N :dyz 0.3570 -0.1289 -0.0000 6 N :dyz 1.0009 2.4403 -0.0000 7 N :dyz 2.3462 1.1726 -0.0000 8 N :fxxy -0.0427 0.0085 -0.2323 9 N :fyyy -0.0427 0.0085 0.0774 10 N :fyzz -0.0906 -0.2757 0.0000 11 N :fxxy -0.3952 -0.2741 0.3334 12 N :fyyy -0.3952 -0.2741 -0.1111 13 N :fyzz -1.7718 -1.1339 -0.0000 14 N :g500 0.1952 -0.2589 -0.5354 15 N :g500 0.1952 -0.2589 0.1785 16 N :g500 0.2797 0.2964 -0.0000 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1431 -0.2037 0.0292 0.0000 -0.7778 0.5555 -0.7338 2 N :dxy -0.6295 1.4152 -1.0791 -0.0000 2.4423 0.9327 3.9059 3 N :dxy 1.4209 -1.3933 -0.5580 0.0000 -0.9802 -0.1089 -0.4612 4 N :fxyz 0.0100 -0.0317 -0.0517 -0.0000 -0.2279 -0.2333 1.0514 5 N :fxyz -0.2008 1.1532 1.5319 -0.0000 1.3322 0.5618 0.5174 6 N :g500 0.0567 -0.0968 -0.0022 0.2185 -0.2405 -0.1971 -0.4323 7 N :g500 0.0567 -0.0968 -0.0022 -0.2185 -0.2405 -0.1971 -0.4323 8 N :g500 0.0867 -0.2168 -0.0809 0.0000 -1.0138 -0.3009 -1.1855 Orbital 8 1 N :dxy -3.9372 2 N :dxy 19.8259 3 N :dxy -1.0096 4 N :fxyz -0.1232 5 N :fxyz -1.1098 6 N :g500 -2.0658 7 N :g500 -2.0658 8 N :g500 -1.6306 Total CPU time used in SIRIUS : 0.59 seconds Total wall time used in SIRIUS : 0.31 seconds Date and time (Linux) : Fri Jan 24 18:36:38 2020 Host name : nazare051.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 : -109.2888833512198943 Iter. 1: Coupled cluster CC2 energy : -109.2887657045503289 Iter. 2: Coupled cluster CC2 energy : -109.2917594289960590 Iter. 3: Coupled cluster CC2 energy : -109.2921359352882575 Iter. 4: Coupled cluster CC2 energy : -109.2920835568281746 Iter. 5: Coupled cluster CC2 energy : -109.2920809954608927 Iter. 6: Coupled cluster CC2 energy : -109.2920827269522590 Iter. 7: Coupled cluster CC2 energy : -109.2920826385969235 Iter. 8: Coupled cluster CC2 energy : -109.2920825877507411 Iter. 9: Coupled cluster CC2 energy : -109.2920825910312885 CC2 energy converged to within 0.10D-07 is -109.292082591031 Final 2-norm of the CC vector function: 3.88740586D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8507350108 Total MP2 energy: -109.2888833512 Total CC2 energy: -109.2920825910 +--------------------------------------------+ ! 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. 55 Start vector guessed from diagonal ... selected element no.140 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 0.6165794323 16.7779798286 2 0.6792211201 18.4825468625 3 0.7154294363 19.4678252656 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.675503158719451 @@ 1 2 -108.612861470935215 @@ 1 3 -108.576653154756187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2957 % Double Excitation Contribution : 4.7043 % ||T1||/||T2|| : 4.5008 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 | | 0.954751 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.053531 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.075573 | | 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.054551 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.075573 | | 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.054551 | | 1 1 5 5 | 1 1 2 2 | 144 144 | 39609 | -0.045706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.195239 Printed all double excitations greater than 0.043379 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0361 % Double Excitation Contribution : 3.9639 % ||T1||/||T2|| : 4.9221 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 | | -0.435364 | | 2 2 | 1 1 | 82 | | 0.199738 | | 3 3 | 1 1 | 97 | | 0.199738 | | 5 5 | 1 2 | 140 | | 0.813901 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.056331 | | 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | -0.041187 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.057347 | | 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.042745 | | 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.057347 | | 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.042745 | | 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.045799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.195996 Printed all double excitations greater than 0.039819 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3366 % Double Excitation Contribution : 5.6634 % ||T1||/||T2|| : 4.0813 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 | | 0.824836 | | 5 5 | 1 2 | 140 | | 0.482855 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.057889 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.062910 | | 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.062910 | | 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.073355 | | 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | -0.050146 | | 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.073355 | | 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | -0.050146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.194254 Printed all double excitations greater than 0.047596 -------------------------- 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. 55 Start vector guessed from diagonal ... selected element no.140 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 0.5678871304 15.4529948933 2 0.6515145418 17.7286125161 3 0.7090031095 19.2929560185 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.724195460627811 @@ 1 2 -108.640568049203608 @@ 1 3 -108.583079481537141 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8411 % Double Excitation Contribution (+/-): 0.3881 % / 0.7707 % ||T1||/||T2|| : 9.2353 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 | | 0.941092 | | 5 5 | 1 2 | 140 | | -0.251568 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 97 46 | (+) 18730 | -0.022044 | | 7 1 5 3 | 1 1 2 1 | 97 54 | (+) 25066 | -0.022044 | | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.031616 | | 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | 0.023712 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.031616 | | 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | 0.023712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198838 Printed all double excitations greater than 0.021530 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6392 % Double Excitation Contribution (+/-): 0.3888 % / 0.9719 % ||T1||/||T2|| : 8.5140 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 | | 0.200176 | | 1 1 | 2 3 | 56 | | -0.577604 | | 5 5 | 1 2 | 140 | | 0.770272 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.024951 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.027688 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.027688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198635 Printed all double excitations greater than 0.023330 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8495 % Double Excitation Contribution (+/-): 0.6964 % / 1.4541 % ||T1||/||T2|| : 6.7454 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 | | 0.787490 | | 5 5 | 1 2 | 140 | | 0.522184 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.034545 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.034545 | | 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.034761 | | 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.034761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.197838 Printed all double excitations greater than 0.029329 ******************************************************************************* -------------------------- 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 0.5697649127 15.5040919491 2 0.6369467273 17.3322021191 3 0.7163798279 19.4936867369 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.722317678319797 @@ 2 2 -108.655135863683483 @@ 2 3 -108.575702763143283 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2133 % Double Excitation Contribution : 4.7867 % ||T1||/||T2|| : 4.4600 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 | | 0.943489 | | 6 5 | 2 2 | 98 | | -0.210766 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.097995 | | 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.058992 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.076786 | | 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.054708 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.045448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.195155 Printed all double excitations greater than 0.043757 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5365 % Double Excitation Contribution : 4.4635 % ||T1||/||T2|| : 4.6265 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 | | 0.968618 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.069550 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.070636 | | 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.052029 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.071351 | | 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.051952 | | 2 1 5 5 | 3 6 2 2 | 102 149 | 43518 | -0.044955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.195486 Printed all double excitations greater than 0.042254 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8324 % Double Excitation Contribution : 3.1676 % ||T1||/||T2|| : 5.5290 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 | | 0.967749 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.035906 | | 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | -0.040547 | | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.065650 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.050432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.196807 Printed all double excitations greater than 0.035596 ******************************************************************************* -------------------------- 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 0.4759180004 12.9503875612 2 0.6256791752 17.0255964291 3 0.7066246845 19.2282357822 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.816164590634955 @@ 2 2 -108.666403415812113 @@ 2 3 -108.585457906529399 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9409 % Double Excitation Contribution (+/-): 0.2732 % / 0.7859 % ||T1||/||T2|| : 9.6653 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 | | 0.934653 | | 6 5 | 2 2 | 98 | | -0.324190 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.023993 | | 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.022069 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.024045 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.033964 | | 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.024722 | | 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.021692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198938 Printed all double excitations greater than 0.020583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5987 % Double Excitation Contribution (+/-): 0.4190 % / 0.9823 % ||T1||/||T2|| : 8.3881 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 | | 0.963613 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | -0.027165 | | 8 1 5 3 | 1 11 1 1 | 55 64 | (+) 23169 | -0.024081 | | 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.035093 | | 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.025193 | | 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.034907 | | 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.025477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.198594 Printed all double excitations greater than 0.023676 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9421 % Double Excitation Contribution (+/-): 0.3087 % / 0.7492 % ||T1||/||T2|| : 9.6709 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 | | 0.952172 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.024046 | | 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.024485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.198939 Printed all double excitations greater than 0.020571 ******************************************************************************* -------------------------- 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 0.5697649127 15.5040919491 2 0.6369467273 17.3322021191 3 0.7163798279 19.4936867369 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.722317678319811 @@ 3 2 -108.655135863683526 @@ 3 3 -108.575702763143269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2133 % Double Excitation Contribution : 4.7867 % ||T1||/||T2|| : 4.4600 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 | | 0.943489 | | 7 5 | 2 2 | 98 | | -0.210766 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.076786 | | 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.054708 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.097995 | | 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.058992 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.045448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.195155 Printed all double excitations greater than 0.043757 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5365 % Double Excitation Contribution : 4.4635 % ||T1||/||T2|| : 4.6265 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 | | 0.968618 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.069550 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.071351 | | 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.051952 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.070636 | | 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.052029 | | 3 1 5 5 | 3 6 2 2 | 102 149 | 43518 | -0.044955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.195486 Printed all double excitations greater than 0.042254 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8324 % Double Excitation Contribution : 3.1676 % ||T1||/||T2|| : 5.5290 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 | | 0.967749 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.035906 | | 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | -0.040547 | | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.050432 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.065650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.196807 Printed all double excitations greater than 0.035596 ******************************************************************************* -------------------------- 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 0.4759180004 12.9503875612 2 0.6256791752 17.0255964291 3 0.7066246845 19.2282357822 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.816164590634955 @@ 3 2 -108.666403415812141 @@ 3 3 -108.585457906529385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9409 % Double Excitation Contribution (+/-): 0.2732 % / 0.7859 % ||T1||/||T2|| : 9.6653 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 | | 0.934653 | | 7 5 | 2 2 | 98 | | -0.324190 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.033964 | | 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.024722 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.023993 | | 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.022069 | | 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.021692 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.024045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198938 Printed all double excitations greater than 0.020583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5987 % Double Excitation Contribution (+/-): 0.4190 % / 0.9823 % ||T1||/||T2|| : 8.3881 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 | | 0.963613 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | -0.027165 | | 8 2 5 1 | 1 10 1 3 | 55 40 | (+) 21489 | -0.024081 | | 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.034907 | | 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.025477 | | 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.035093 | | 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.025193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.198594 Printed all double excitations greater than 0.023676 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9421 % Double Excitation Contribution (+/-): 0.3087 % / 0.7492 % ||T1||/||T2|| : 9.6709 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 | | 0.952172 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.024485 | | 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.024046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.198939 Printed all double excitations greater than 0.020571 ******************************************************************************* -------------------------- 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. 40 Start vector guessed from diagonal ... selected element no. 25 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 0.7548639071 20.5408918020 2 0.7594423798 20.6654783826 3 0.9892363113 26.9184893400 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.537218683945127 @@ 4 2 -108.532640211210577 @@ 4 3 -108.302846279777768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.5409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9983 % Double Excitation Contribution : 3.0017 % ||T1||/||T2|| : 5.6846 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 | | 0.692931 | | 3 2 | 1 1 | 25 | | 0.692931 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.043242 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.040928 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.040928 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.043242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.196975 Printed all double excitations greater than 0.034651 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1033 % Double Excitation Contribution : 2.8967 % ||T1||/||T2|| : 5.7898 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 | | 0.693480 | | 3 2 | 1 1 | 25 | | -0.693480 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.038310 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.038310 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.038310 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.038310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.197082 Printed all double excitations greater than 0.034040 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7687 % Double Excitation Contribution : 4.2313 % ||T1||/||T2|| : 4.7574 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 | | 0.976636 | +-----------------------------------------------------------------------------+ | 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | -0.049500 | | 8 1 1 5 | 5 10 3 2 | 21 153 | 48195 | 0.067392 | | 8 1 1 5 | 6 10 3 2 | 22 153 | 48196 | -0.049580 | | 8 1 1 5 | 8 11 1 2 | 8 154 | 48254 | -0.042292 | | 7 1 2 5 | 13 10 1 2 | 37 153 | 48211 | 0.067392 | | 7 1 2 5 | 14 10 1 2 | 38 153 | 48212 | -0.049580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.195723 Printed all double excitations greater than 0.041140 ******************************************************************************* -------------------------- 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. 40 Start vector guessed from diagonal ... selected element no. 25 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 0.7468584367 20.3230518723 2 0.7602939931 20.6886519592 3 0.9777899093 26.6070168983 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.545224154302304 @@ 4 2 -108.531788597914201 @@ 4 3 -108.314292681742018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0979 % Double Excitation Contribution (+/-): 0.2447 % / 0.6575 % ||T1||/||T2|| : 10.4808 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 | | 0.698958 | | 3 2 | 1 1 | 25 | | 0.698958 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006097 | | 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.004654 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (+) 1753 | 0.004620 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006540 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.005580 | | 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.004725 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004844 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.008276 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.006079 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.008914 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.005361 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (+) 5056 | 0.004620 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006540 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.004725 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.005580 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006097 | | 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.004654 | | 4 1 2 2 | 1 1 1 1 | 46 46 | (-) 5086 | -0.004090 | | 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.006744 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.008261 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.006744 | | 1 1 3 2 | 20 9 1 1 | 73 54 | (-) 6009 | 0.004090 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.007044 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.008889 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004844 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.008276 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.008914 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.006079 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.005361 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.007044 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.008889 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.011000 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.015916 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.008842 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.009516 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.008523 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.009689 | | 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | 0.003851 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.010469 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.013560 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | 0.005051 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | -0.006104 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.006550 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.009386 | | 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | -0.004528 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.004922 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.017707 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.006457 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.009605 | | 2 1 3 1 | 8 4 1 3 | 47 58 | (+) 16581 | 0.005274 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.007028 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | 0.004895 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.016541 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.004764 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.004565 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.011192 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.010065 | | 2 1 3 1 | 11 5 1 3 | 50 59 | (+) 16654 | -0.004001 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.016541 | | 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.004565 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010065 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.010469 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.013560 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.005051 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.006104 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.006550 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.009386 | | 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | -0.004528 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.004922 | | 3 2 2 2 | 8 13 1 1 | 32 94 | (+) 19086 | 0.005274 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.007028 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | 0.004895 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.017707 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.006457 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.009605 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.011000 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.015916 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.008842 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.009516 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.008523 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.009689 | | 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | 0.003851 | | 4 3 1 3 | 2 11 2 1 | 10 107 | (+) 19974 | 0.004001 | | 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | -0.004764 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.011192 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.008413 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.005122 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.008413 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.005122 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.006141 | | 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | 0.006276 | | 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.004123 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.007736 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.004923 | | 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.006276 | | 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004123 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.006141 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.007736 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.004923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199096 Printed all double excitations greater than 0.003799 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0162 % Double Excitation Contribution (+/-): 0.2556 % / 0.7281 % ||T1||/||T2|| : 10.0325 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 | | 0.700343 | | 3 2 | 1 1 | 25 | | -0.700343 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.020536 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.020536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199014 Printed all double excitations greater than 0.019837 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7221 % Double Excitation Contribution (+/-): 0.3533 % / 0.9247 % ||T1||/||T2|| : 8.7892 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 | | 0.988483 | +-----------------------------------------------------------------------------+ | 7 1 5 2 | 1 1 2 1 | 97 46 | (+) 5137 | -0.023749 | | 1 6 3 5 | 20 1 1 2 | 73 97 | (+) 10825 | -0.023749 | | 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.033393 | | 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | 0.024750 | | 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.033393 | | 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | 0.024750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198718 Printed all double excitations greater than 0.022609 ******************************************************************************* -------------------------- 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. 85 Start vector guessed from diagonal ... selected element no.101 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5698803592 15.5072334080 2 0.6087734278 16.5655676414 3 0.6466675148 17.5967182026 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.722202231828362 @@ 5 2 -108.683309163204868 @@ 5 3 -108.645415076183099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7698 % Double Excitation Contribution : 2.2302 % ||T1||/||T2|| : 6.6211 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 | | 0.665188 | | 6 2 | 2 1 | 86 | | -0.211204 | | 7 3 | 1 1 | 101 | | -0.665188 | | 7 3 | 2 1 | 102 | | 0.211204 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.031276 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.031276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197757 Printed all double excitations greater than 0.029868 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7903 % Double Excitation Contribution : 4.2097 % ||T1||/||T2|| : 4.7702 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 | | -0.296611 | | 5 1 | 1 3 | 57 | | 0.879696 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.062143 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.060689 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.055833 | | 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.047442 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.055833 | | 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.047442 | | 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | -0.049939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.195745 Printed all double excitations greater than 0.041035 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7322 % Double Excitation Contribution : 5.2678 % ||T1||/||T2|| : 4.2407 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 | | -0.802544 | | 5 1 | 1 3 | 57 | | -0.354829 | | 6 2 | 1 1 | 85 | | -0.269028 | | 7 3 | 1 1 | 101 | | -0.269028 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | -0.048452 | | 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | -0.067940 | | 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | 0.056072 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | -0.048452 | | 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | -0.067940 | | 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | 0.056072 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.084613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.194661 Printed all double excitations greater than 0.045903 ******************************************************************************* -------------------------- 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. 85 Start vector guessed from diagonal ... selected element no.101 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4817583613 13.1093118666 2 0.5209707807 14.1763360771 3 0.5880322765 16.0011722033 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.810324229699802 @@ 5 2 -108.771111810281539 @@ 5 3 -108.704050314547800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5001 % Double Excitation Contribution (+/-): 0.1534 % / 0.3465 % ||T1||/||T2|| : 14.1086 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 | | 0.638213 | | 6 2 | 2 1 | 86 | | -0.276551 | | 7 3 | 1 1 | 101 | | 0.638213 | | 7 3 | 2 1 | 102 | | -0.276551 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.003130 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.003130 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007443 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008364 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006652 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004072 | | 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | 0.002857 | | 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.002956 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004745 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003229 | | 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | -0.003773 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.005225 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.003145 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.004974 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | -0.003686 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | 0.003396 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | -0.003657 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010285 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.006436 | | 1 2 5 2 | 25 3 2 1 | 168 84 | (-) 14278 | -0.002993 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003229 | | 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.003773 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004072 | | 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.002857 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004745 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.005225 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.003145 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.004974 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.003686 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | 0.003396 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.003657 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.006436 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003242 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003006 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.004162 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008364 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.007427 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006652 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005059 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010285 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007443 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.004367 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | -0.003049 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | -0.002956 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.004649 | | 1 3 5 3 | 7 4 1 1 | 123 100 | (+) 16953 | 0.003040 | | 1 3 5 3 | 19 4 1 1 | 135 100 | (-) 16965 | -0.002993 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | 0.003007 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003489 | | 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.003195 | | 5 5 1 5 | 12 3 1 2 | 12 142 | (-) 23982 | 0.002836 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003489 | | 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.003195 | | 1 5 5 5 | 24 2 2 2 | 167 141 | (-) 23967 | 0.002836 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003191 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.006654 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005092 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.006654 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.005092 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.003042 | | 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.003042 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.005697 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004041 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.004152 | | 2 2 5 1 | 14 1 1 2 | 98 16 | (-) 30198 | 0.003013 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003154 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.005697 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.004335 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004457 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.004700 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.002880 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.006500 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.003070 | | 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003110 | | 2 1 5 2 | 9 7 2 1 | 108 52 | (+) 34312 | 0.003059 | | 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.003310 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.004407 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.005837 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003392 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.006500 | | 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.003070 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.004407 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.002955 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003191 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.006654 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.005092 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.006654 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005092 | | 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.003042 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.003042 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004041 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004152 | | 3 3 5 1 | 14 1 1 2 | 98 16 | (-) 42966 | 0.003013 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003154 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.005697 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.005697 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.006500 | | 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.003070 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.004407 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.005837 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003392 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.004335 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004457 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.004700 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.002880 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.006500 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.003070 | | 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003110 | | 3 1 5 3 | 8 7 1 1 | 92 60 | (+) 47976 | 0.003059 | | 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.003310 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.004407 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.002955 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003229 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003229 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.004162 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.007427 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005059 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.004367 | | 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003049 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.004649 | | 8 2 1 3 | 3 2 3 1 | 19 41 | (+) 56825 | -0.003040 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003242 | | 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | -0.003007 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199500 Printed all double excitations greater than 0.002828 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4721 % Double Excitation Contribution (+/-): 0.1345 % / 0.3934 % ||T1||/||T2|| : 13.7264 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 | | -0.654148 | | 6 2 | 2 1 | 86 | | 0.253239 | | 7 3 | 1 1 | 101 | | 0.654148 | | 7 3 | 2 1 | 102 | | -0.253239 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.007809 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.005702 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.009166 | | 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.005973 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.004557 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.004814 | | 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.003213 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.005274 | | 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.003532 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.005354 | | 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | 0.003523 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003583 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.003782 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003416 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003158 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.003677 | | 1 2 5 2 | 1 2 1 1 | 117 83 | (+) 14057 | -0.002998 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003342 | | 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003906 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.003911 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003543 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | 0.003877 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | -0.005379 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003816 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.003839 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.004072 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010841 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003393 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004857 | | 1 2 5 2 | 25 3 2 1 | 168 84 | (-) 14278 | 0.003318 | | 5 3 1 3 | 13 3 3 1 | 69 99 | (+) 16729 | 0.002998 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003342 | | 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.003906 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | -0.004557 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004814 | | 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.003213 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003583 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.003911 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.003543 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.003877 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.005379 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.003816 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | 0.003839 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.004072 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003393 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.004857 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.003782 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003158 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.003677 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.007684 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.005702 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.009166 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.007024 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.005973 | | 1 3 5 3 | 11 3 1 1 | 127 99 | (+) 16787 | -0.002912 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010841 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007809 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.005274 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003717 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.003532 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.005354 | | 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | -0.003523 | | 1 3 5 3 | 19 4 1 1 | 135 100 | (-) 16965 | -0.003318 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003416 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.003251 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.006697 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.005241 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.004218 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003991 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004223 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004346 | | 2 2 5 1 | 14 1 1 2 | 98 16 | (-) 30198 | -0.003124 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | -0.003268 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.005378 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | 0.003908 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.003412 | | 8 1 3 2 | 7 7 1 1 | 83 52 | (-) 34287 | -0.003015 | | 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.002910 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004927 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.005222 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.003175 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.006176 | | 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003229 | | 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.003542 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.004311 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003251 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.004218 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.003991 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.006697 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005241 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004223 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004346 | | 3 3 5 1 | 14 1 1 2 | 98 16 | (-) 42966 | 0.003124 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003268 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.005378 | | 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.002910 | | 7 1 1 3 | 8 7 3 1 | 40 60 | (-) 47924 | 0.003015 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.003908 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.003412 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004927 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.005222 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.003175 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.006176 | | 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003229 | | 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.003542 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.004311 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003592 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.003296 | | 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.003136 | | 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | -0.003381 | | 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.003621 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.003098 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.003468 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.003592 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.003296 | | 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.003136 | | 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | 0.003381 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.007684 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.007024 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.003621 | | 8 2 1 3 | 6 1 3 1 | 22 40 | (+) 56756 | -0.002912 | | 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003717 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.003098 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.003468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199471 Printed all double excitations greater than 0.002906 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9326 % Double Excitation Contribution (+/-): 0.3171 % / 0.7503 % ||T1||/||T2|| : 9.6271 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 | | -0.400505 | | 5 1 | 1 3 | 57 | | 0.876304 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.020731 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.028650 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.028650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.198930 Printed all double excitations greater than 0.020663 ******************************************************************************* -------------------------- 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. 33 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no.100 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4704115277 12.8005488166 2 0.6960590581 18.9407304614 3 0.7513827687 20.4461652089 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.821671063346784 @@ 6 2 -108.596023532980496 @@ 6 3 -108.540699822292950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9357 % Double Excitation Contribution : 4.0643 % ||T1||/||T2|| : 4.8585 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 | | 0.936975 | | 6 1 | 2 3 | 34 | | -0.266461 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.065937 | | 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.048464 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.053086 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.085050 | | 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.042037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.195894 Printed all double excitations greater than 0.040320 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3241 % Double Excitation Contribution : 4.6759 % ||T1||/||T2|| : 4.5151 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 | | 0.966232 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.054561 | | 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.076878 | | 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.076263 | | 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.054861 | | 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.059493 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.056370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.195268 Printed all double excitations greater than 0.043248 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4983 % Double Excitation Contribution : 3.5017 % ||T1||/||T2|| : 5.2495 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 | | 0.973303 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.062018 | | 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.054815 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.057411 | | 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.038059 | | 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.046299 | | 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.044826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196467 Printed all double excitations greater than 0.037426 ******************************************************************************* -------------------------- 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. 33 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no.100 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4184727030 11.3872215034 2 0.6894966911 18.7621593725 3 0.7458405833 20.2953546706 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.873609888004538 @@ 6 2 -108.602585899949190 @@ 6 3 -108.546242007767205 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0129 % Double Excitation Contribution (+/-): 0.2763 % / 0.7108 % ||T1||/||T2|| : 10.0152 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 | | 0.937163 | | 6 1 | 2 3 | 34 | | -0.322003 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.031415 | | 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.023184 | | 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | -0.020623 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.021714 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.021633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199010 Printed all double excitations greater than 0.019871 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5831 % Double Excitation Contribution (+/-): 0.3845 % / 1.0324 % ||T1||/||T2|| : 8.3412 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 | | 0.959952 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | -0.026194 | | 5 1 1 2 | 11 22 1 1 | 11 67 | (+) 11231 | 0.026254 | | 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.037093 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (+) 9439 | 0.029186 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.037121 | | 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | -0.026668 | | 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.027588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.198578 Printed all double excitations greater than 0.023807 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7724 % Double Excitation Contribution (+/-): 0.3709 % / 0.8567 % ||T1||/||T2|| : 8.9700 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 | | 0.963743 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.031202 | | 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.026944 | | 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | 0.022822 | | 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.025151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.022159 ******************************************************************************* -------------------------- 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. 33 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no.100 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4704115277 12.8005488166 2 0.6960590581 18.9407304614 3 0.7513827687 20.4461652089 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.821671063346784 @@ 7 2 -108.596023532980539 @@ 7 3 -108.540699822292950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9357 % Double Excitation Contribution : 4.0643 % ||T1||/||T2|| : 4.8585 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 | | 0.936975 | | 7 1 | 2 3 | 34 | | -0.266461 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.085050 | | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.053086 | | 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.048464 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.065937 | | 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.042037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.195894 Printed all double excitations greater than 0.040320 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3241 % Double Excitation Contribution : 4.6759 % ||T1||/||T2|| : 4.5151 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 | | 0.966232 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.054861 | | 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.076263 | | 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.076878 | | 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.054561 | | 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.059493 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.056370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.195268 Printed all double excitations greater than 0.043248 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4983 % Double Excitation Contribution : 3.5017 % ||T1||/||T2|| : 5.2495 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 | | 0.973303 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.057411 | | 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.038059 | | 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.046299 | | 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.044826 | | 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.054815 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.062018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196467 Printed all double excitations greater than 0.037426 ******************************************************************************* -------------------------- 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. 33 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no.100 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4184727030 11.3872215034 2 0.6894966911 18.7621593725 3 0.7458405833 20.2953546706 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.873609888004538 @@ 7 2 -108.602585899949233 @@ 7 3 -108.546242007767177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0129 % Double Excitation Contribution (+/-): 0.2763 % / 0.7108 % ||T1||/||T2|| : 10.0152 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 | | 0.937163 | | 7 1 | 2 3 | 34 | | -0.322003 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.021714 | | 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | -0.020623 | | 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.023184 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.021633 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.031415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199010 Printed all double excitations greater than 0.019871 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5831 % Double Excitation Contribution (+/-): 0.3845 % / 1.0324 % ||T1||/||T2|| : 8.3412 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 | | 0.959952 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | -0.026668 | | 5 1 1 3 | 11 14 1 1 | 11 67 | (+) 11231 | 0.029186 | | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.037121 | | 6 1 2 3 | 5 3 1 1 | 89 56 | (+) 9439 | 0.026254 | | 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.037093 | | 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | -0.026194 | | 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.027588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.198578 Printed all double excitations greater than 0.023807 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7724 % Double Excitation Contribution (+/-): 0.3709 % / 0.8567 % ||T1||/||T2|| : 8.9700 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 | | 0.963743 | +-----------------------------------------------------------------------------+ | 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | 0.022822 | | 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.025151 | | 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.026944 | | 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.031202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.022159 ******************************************************************************* -------------------------- 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. 25 Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5557020111 15.1214209304 2 0.5698803244 15.5072324618 3 0.9523562729 25.9149324468 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.736380579925637 @@ 8 2 -108.722202266599453 @@ 8 3 -108.339726318124889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0794 % Double Excitation Contribution : 1.9206 % ||T1||/||T2|| : 7.1462 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 | | 0.659858 | | 6 3 | 2 1 | 42 | | -0.229489 | | 7 2 | 1 1 | 25 | | -0.659856 | | 7 2 | 2 1 | 26 | | 0.229489 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.006124 | | 5 3 1 2 | 26 12 1 1 | 26 36 | 5976 | 0.006497 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.006886 | | 5 3 1 2 | 1 12 2 1 | 29 36 | 5979 | -0.005557 | | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.008410 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.006762 | | 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | 0.006709 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.006717 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.006334 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.006971 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.009503 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.006749 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.007340 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.005722 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.013778 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.006915 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.007340 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.007840 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.007120 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.006717 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.006334 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.006970 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.013778 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.006915 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.007340 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.007840 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.009503 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.006749 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.007340 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.005722 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.007120 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.008410 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.006762 | | 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | -0.006709 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.006124 | | 1 2 5 3 | 25 3 1 1 | 141 42 | 7111 | -0.006497 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.006886 | | 1 2 5 3 | 1 3 2 1 | 144 42 | 7114 | 0.005557 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.006731 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.014274 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.010776 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.014274 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.010776 | | 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | -0.005764 | | 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | -0.005764 | | 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | -0.005561 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.008831 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.009201 | | 2 3 5 1 | 14 1 1 2 | 98 16 | 13708 | -0.006427 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.006704 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.005556 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.012193 | | 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.005664 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.012193 | | 2 3 5 1 | 14 2 2 3 | 113 32 | 15547 | 0.005664 | | 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.005760 | | 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.005760 | | 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | 0.006079 | | 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | 0.006079 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.013690 | | 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.006373 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.013690 | | 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.006373 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.008966 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.008966 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.006071 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.006731 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.014274 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.010776 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.014274 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.010776 | | 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | -0.005764 | | 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | 0.005764 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.012192 | | 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.005664 | | 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | 0.005561 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.008830 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.009201 | | 3 2 5 1 | 14 1 1 2 | 98 16 | 26476 | 0.006427 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.006704 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.005556 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.012193 | | 3 2 5 1 | 6 2 2 3 | 105 32 | 28307 | 0.005664 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.013690 | | 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.006373 | | 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.005760 | | 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | 0.006079 | | 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.005760 | | 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | -0.006079 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.008966 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.013690 | | 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.006373 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.008966 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.006072 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.006717 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.006334 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.015068 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.007926 | | 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | -0.008508 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.007340 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.005814 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.006244 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.008237 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.008066 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.011510 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.006971 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.007871 | | 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.008818 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.010002 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.010219 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.007120 | | 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.006699 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.010378 | | 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.005616 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.019808 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.012202 | | 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | -0.008342 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.007340 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.007931 | | 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | -0.005723 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.007816 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.006717 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.006334 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.019808 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.012202 | | 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | 0.008342 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.007340 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.007931 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.008064 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.011510 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.006971 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.007872 | | 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.008818 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.010001 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.010220 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.007120 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.015067 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.007927 | | 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | 0.008509 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.007340 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.005814 | | 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.006699 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.010379 | | 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | 0.005723 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.008237 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.007817 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.006245 | | 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.005616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198070 Printed all double excitations greater than 0.005543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7698 % Double Excitation Contribution : 2.2302 % ||T1||/||T2|| : 6.6211 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 | | 0.665186 | | 6 3 | 2 1 | 42 | | -0.211201 | | 7 2 | 1 1 | 25 | | 0.665190 | | 7 2 | 2 1 | 26 | | -0.211202 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.031276 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.031275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197757 Printed all double excitations greater than 0.029868 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5181 % Double Excitation Contribution : 3.4819 % ||T1||/||T2|| : 5.2649 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 | | -0.222245 | | 6 3 | 2 1 | 42 | | -0.652679 | | 7 2 | 1 1 | 25 | | 0.222303 | | 7 2 | 2 1 | 26 | | 0.652867 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.013508 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.010310 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.020608 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.023128 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.023135 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.020602 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.010313 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.013506 | | 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | -0.012486 | | 6 3 1 1 | 13 3 1 2 | 13 18 | 13851 | -0.010805 | | 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | -0.012486 | | 6 3 1 1 | 10 3 2 2 | 26 18 | 13864 | -0.010805 | | 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.019592 | | 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.020606 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.010777 | | 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | -0.017534 | | 2 3 5 1 | 5 2 2 3 | 104 32 | 15538 | 0.012095 | | 6 4 1 2 | 1 4 1 1 | 1 49 | 17373 | 0.017605 | | 2 4 5 2 | 14 4 2 1 | 113 49 | 17485 | 0.011088 | | 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | -0.012488 | | 7 2 1 1 | 2 3 2 2 | 18 18 | 26624 | -0.010809 | | 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | 0.012488 | | 7 2 1 1 | 8 3 3 2 | 40 18 | 26646 | 0.010808 | | 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.019589 | | 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.020609 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.010775 | | 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | 0.017539 | | 3 2 5 1 | 12 2 1 3 | 96 32 | 28298 | -0.012098 | | 3 1 5 2 | 15 11 1 1 | 99 56 | 31037 | -0.017602 | | 3 1 5 2 | 13 12 1 1 | 97 57 | 31149 | -0.011085 | | 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | -0.007518 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.032400 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.007945 | | 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.016201 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.027868 | | 8 1 1 1 | 2 6 2 3 | 10 60 | 41694 | 0.011846 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.011630 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.024672 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.032102 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.019713 | | 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.017870 | | 7 1 2 1 | 1 6 1 3 | 25 60 | 41709 | 0.008967 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.011971 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.028074 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.011333 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.017356 | | 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | -0.007490 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.019335 | | 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | -0.016715 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.034927 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.008819 | | 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.016023 | | 4 1 5 1 | 1 5 1 3 | 57 59 | 41669 | 0.008110 | | 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.012946 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.019261 | | 4 1 5 1 | 5 6 2 3 | 69 60 | 41753 | 0.014324 | | 4 1 5 1 | 8 6 2 3 | 72 60 | 41756 | -0.007478 | | 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | 0.007516 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.034915 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.008817 | | 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.016018 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.032092 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.019707 | | 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.017864 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.028066 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.011330 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.017350 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.032389 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.007943 | | 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.016195 | | 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | 0.007488 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.019330 | | 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | 0.016710 | | 4 2 5 2 | 1 15 2 1 | 65 96 | 44341 | -0.008106 | | 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.012942 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.024665 | | 8 3 1 3 | 2 1 3 1 | 18 97 | 44366 | -0.008964 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.011969 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.019256 | | 8 3 1 3 | 5 2 1 1 | 5 98 | 44425 | -0.014319 | | 8 3 1 3 | 8 2 1 1 | 8 98 | 44428 | 0.007476 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.027860 | | 7 3 2 3 | 9 1 1 1 | 33 97 | 44381 | -0.011842 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.011627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.196487 Printed all double excitations greater than 0.007464 ******************************************************************************* -------------------------- 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. 25 Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5209694606 14.1763001536 2 0.5555568703 15.1174714474 3 0.9397247527 25.5712112982 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.771113130448100 @@ 8 2 -108.736525720762003 @@ 8 3 -108.352357838299554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4720 % Double Excitation Contribution (+/-): 0.1345 % / 0.3934 % ||T1||/||T2|| : 13.7262 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 | | 0.654142 | | 6 3 | 2 1 | 42 | | -0.253237 | | 7 2 | 1 1 | 25 | | 0.654153 | | 7 2 | 2 1 | 26 | | -0.253242 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 26 12 1 1 | 26 36 | (-) 5976 | -0.003181 | | 5 3 1 2 | 27 12 1 1 | 27 36 | (-) 5977 | 0.002951 | | 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003670 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.003589 | | 5 3 1 2 | 16 12 2 1 | 44 36 | (-) 5994 | 0.003144 | | 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003342 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.004354 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.003454 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.005357 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.003902 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.003226 | | 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003342 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007683 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.005358 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.007025 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.003902 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.003226 | | 5 2 1 3 | 4 3 3 1 | 60 42 | (+) 7030 | 0.002912 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.004353 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.003454 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.003717 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003671 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.003590 | | 1 2 5 3 | 13 3 1 1 | 129 42 | (-) 7099 | 0.003144 | | 1 2 5 3 | 25 3 1 1 | 141 42 | (-) 7111 | -0.003180 | | 1 2 5 3 | 26 3 1 1 | 142 42 | (-) 7112 | 0.002950 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003251 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.006697 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.005240 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004218 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.003990 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004223 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.004346 | | 2 3 5 1 | 14 1 1 2 | 98 16 | (-) 13708 | 0.003124 | | 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003267 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.005379 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.003907 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.003413 | | 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.002910 | | 5 4 2 2 | 18 7 1 1 | 66 52 | (-) 17780 | 0.003015 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004928 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.005222 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.003175 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003098 | | 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | 0.003230 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.003542 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.006176 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.004311 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003251 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004218 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.003991 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.006697 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.005241 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.005379 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004223 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.004347 | | 3 2 5 1 | 14 1 1 2 | 98 16 | (-) 26476 | 0.003124 | | 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003268 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.006176 | | 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.002910 | | 7 1 1 2 | 10 15 3 1 | 42 60 | (-) 31436 | -0.003015 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.004311 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.003908 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.003412 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004928 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.005222 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.003175 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003098 | | 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | 0.003229 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.003542 | | 8 1 1 1 | 5 3 1 3 | 5 57 | (+) 41473 | 0.002999 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003593 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.003296 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.003905 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.003135 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.006942 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.003771 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.003948 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.003621 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.003759 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.003909 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.003541 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.003877 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.005378 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.003382 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.003817 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.003840 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.004073 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.004556 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.004815 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.003469 | | 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.003212 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.003394 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.004858 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.009598 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.004852 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.004317 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003273 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003584 | | 8 2 1 2 | 5 13 2 1 | 13 94 | (+) 44145 | 0.002999 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003592 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.003296 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.003905 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.003135 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.009599 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.004852 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.004317 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003273 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.003909 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.003541 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.003877 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.005379 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.003382 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.003817 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.003840 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.004073 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.004556 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.004815 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.003469 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007684 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.006944 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.003771 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.007025 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.003947 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.003621 | | 4 2 5 2 | 7 13 2 1 | 71 94 | (+) 44203 | -0.002911 | | 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.003212 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.003395 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.004859 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.003760 | | 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.003717 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.003585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.199471 Printed all double excitations greater than 0.002906 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3025 % Double Excitation Contribution (+/-): 0.1677 % / 0.5298 % ||T1||/||T2|| : 11.9318 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 | | -0.663865 | | 6 3 | 2 1 | 42 | | 0.231122 | | 7 2 | 1 1 | 25 | | 0.663874 | | 7 2 | 2 1 | 26 | | -0.231126 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 26 12 1 1 | 26 36 | (-) 5976 | -0.003721 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.003935 | | 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | 0.003778 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004091 | | 5 3 1 2 | 16 12 2 1 | 44 36 | (-) 5994 | -0.003395 | | 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | 0.003801 | | 7 3 3 2 | 9 11 1 1 | 109 35 | (-) 5889 | 0.003378 | | 1 3 5 2 | 1 11 1 1 | 117 35 | (-) 5897 | 0.003506 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.005881 | | 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | -0.003346 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.005830 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.003829 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | 0.003483 | | 1 3 5 2 | 20 11 2 1 | 163 35 | (-) 5943 | 0.003581 | | 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003802 | | 5 2 1 3 | 11 3 2 1 | 39 42 | (-) 7009 | -0.003379 | | 5 2 1 3 | 19 3 2 1 | 47 42 | (-) 7017 | -0.003506 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007857 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.005830 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.007759 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.003829 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.003483 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005880 | | 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | 0.003346 | | 6 2 2 3 | 9 3 1 1 | 93 42 | (-) 7063 | -0.003581 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.003935 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.004483 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003778 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004091 | | 1 2 5 3 | 13 3 1 1 | 129 42 | (-) 7099 | 0.003395 | | 1 2 5 3 | 25 3 1 1 | 141 42 | (-) 7111 | 0.003721 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | 0.003386 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | 0.004454 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.004171 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004454 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | 0.004171 | | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.015346 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.006886 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.006796 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (+) 13789 | -0.008884 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.010717 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | 0.004185 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.006533 | | 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | 0.004185 | | 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | -0.005047 | | 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | -0.003372 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.004110 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.003393 | | 5 4 2 2 | 20 6 1 1 | 68 51 | (-) 17668 | -0.005298 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.005095 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.005340 | | 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | 0.003366 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.003597 | | 6 1 1 3 | 8 23 1 1 | 8 76 | (+) 20458 | 0.003796 | | 6 1 1 3 | 8 23 1 1 | 8 76 | (-) 20458 | -0.005298 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003386 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004454 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004171 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.004454 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.004171 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.015346 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.006885 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.006797 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.010717 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.006533 | | 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | 0.005047 | | 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003372 | | 7 1 1 2 | 12 14 3 1 | 44 59 | (+) 31324 | -0.003796 | | 7 1 1 2 | 12 14 3 1 | 44 59 | (-) 31324 | 0.005298 | | 3 1 5 2 | 7 3 1 1 | 91 48 | (-) 30117 | 0.005298 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.004110 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.003393 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.005095 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.005340 | | 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | -0.003365 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | 0.003597 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003802 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.003379 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.004145 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.007260 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.005036 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.003847 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003526 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.004992 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.004296 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.004053 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.004098 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.005787 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.003506 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.003960 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.004105 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.004432 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.005027 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.005137 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.003581 | | 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.003369 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.003742 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.005221 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.010274 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.005087 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.004623 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003389 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003931 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.003802 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.003379 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.004145 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.010274 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.005087 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.004623 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | -0.003389 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.004296 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.004051 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.004098 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.005787 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.003506 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.003960 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | -0.004105 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | 0.004432 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.005026 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.005138 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.003581 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.007857 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | -0.007260 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.005036 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007759 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.003847 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.003526 | | 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.003369 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003742 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.005221 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.004993 | | 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | -0.004483 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199301 Printed all double excitations greater than 0.003341 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8277 % Double Excitation Contribution (+/-): 0.3264 % / 0.8458 % ||T1||/||T2|| : 9.1818 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 | | 0.251295 | | 6 3 | 2 1 | 42 | | 0.649553 | | 7 2 | 1 1 | 25 | | 0.251315 | | 7 2 | 2 1 | 26 | | 0.649603 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | 0.006631 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.007376 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.008261 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.010447 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005280 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.010450 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.005380 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.008259 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (+) 7095 | 0.016863 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.007376 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (+) 7097 | -0.008534 | | 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | 0.006631 | | 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.005915 | | 6 3 1 1 | 13 3 1 2 | 13 18 | (-) 13851 | -0.005284 | | 6 3 1 1 | 6 3 2 2 | 22 18 | (-) 13860 | -0.005432 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.009809 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.010508 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | -0.005669 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.005602 | | 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | 0.005669 | | 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | -0.008836 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | -0.005438 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.005417 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.006512 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (+) 17374 | -0.010059 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004567 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.005576 | | 2 4 5 2 | 15 4 2 1 | 114 49 | (+) 17486 | -0.005035 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.005153 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (+) 17598 | -0.006466 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.004506 | | 7 2 1 1 | 14 3 1 2 | 14 18 | (-) 26620 | 0.005434 | | 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.005917 | | 7 2 1 1 | 8 3 3 2 | 40 18 | (-) 26646 | -0.005284 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.009813 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.010505 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.005601 | | 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | -0.008837 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | -0.005438 | | 7 1 1 2 | 16 12 3 1 | 48 57 | (+) 31100 | -0.005542 | | 8 1 2 2 | 2 11 1 1 | 50 56 | (+) 30988 | -0.005712 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.005415 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.006512 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (+) 31038 | -0.010058 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004568 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.005574 | | 3 1 5 2 | 14 12 1 1 | 98 57 | (+) 31150 | -0.005036 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.005153 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (+) 31262 | -0.006466 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.004506 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.004506 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.016637 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.008370 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.014777 | | 8 1 1 1 | 2 6 2 3 | 10 60 | (-) 41694 | -0.005899 | | 8 1 1 1 | 3 6 2 3 | 11 60 | (-) 41695 | -0.006621 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.012487 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.010224 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.016230 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.007048 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.010188 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.007564 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.009206 | | 7 1 2 1 | 6 5 1 3 | 30 59 | (+) 41642 | -0.005122 | | 7 1 2 1 | 1 6 1 3 | 25 60 | (-) 41709 | -0.004488 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.006093 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.014278 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.005793 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.008932 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.010565 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.009895 | | 6 1 3 1 | 15 5 1 3 | 55 59 | (+) 41667 | -0.006825 | | 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.008409 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.015843 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.004567 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.007672 | | 4 1 5 1 | 2 5 1 3 | 58 59 | (+) 41670 | 0.006842 | | 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | -0.006599 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.009818 | | 4 1 5 1 | 5 6 2 3 | 69 60 | (-) 41753 | -0.007296 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.004504 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.015836 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.004568 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.007672 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.010225 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.016231 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.007045 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.010184 | | 7 2 2 2 | 14 15 1 1 | 38 96 | (+) 44314 | -0.005120 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.007565 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.009207 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.014276 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.005791 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.008933 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005277 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.016630 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.005381 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.008370 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.010564 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.009893 | | 4 2 5 2 | 7 15 1 1 | 63 96 | (+) 44339 | -0.006825 | | 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.008409 | | 4 2 5 2 | 2 15 2 1 | 66 96 | (+) 44342 | 0.006841 | | 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | -0.006598 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (+) 44365 | -0.016862 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.012486 | | 8 3 1 3 | 2 1 3 1 | 18 97 | (-) 44366 | -0.004487 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (+) 44367 | 0.008532 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.006092 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.009817 | | 8 3 1 3 | 5 2 1 1 | 5 98 | (-) 44425 | -0.007296 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.014777 | | 7 3 2 3 | 9 1 1 1 | 33 97 | (-) 44381 | -0.005898 | | 7 3 2 3 | 10 1 1 1 | 34 97 | (-) 44382 | -0.006619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198824 Printed all double excitations greater than 0.004331 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 : -109.2920825910312885 Iter. 1: Coupled cluster CCSD energy : -109.2900813780417195 Iter. 2: Coupled cluster CCSD energy : -109.2961167529246751 Iter. 3: Coupled cluster CCSD energy : -109.2965447195825988 Iter. 4: Coupled cluster CCSD energy : -109.2966477793069089 Iter. 5: Coupled cluster CCSD energy : -109.2966642490326166 Iter. 6: Coupled cluster CCSD energy : -109.2966696240779214 Iter. 7: Coupled cluster CCSD energy : -109.2966700200188370 Iter. 8: Coupled cluster CCSD energy : -109.2966700233200186 CCSD energy converged to within 0.10D-07 is -109.296670023320 Final 2-norm of the CC vector function: 3.60955623D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8507350108 Total RSTAR energy: -109.2920825910 Total CCSD energy: -109.2966700233 +--------------------------------------------+ ! 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 0.6205854786 16.8869898934 2 0.6776464468 18.4396978224 3 0.7254250728 19.7398203718 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.676084544716815 @@ 1 2 -108.619023576519240 @@ 1 3 -108.571244950509907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6855 % Double Excitation Contribution : 5.3145 % ||T1||/||T2|| : 4.2209 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 | | 0.951760 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.057828 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.073711 | | 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.055858 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.073711 | | 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.055858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.194613 Printed all double excitations greater than 0.046106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8320 % Double Excitation Contribution : 5.1680 % ||T1||/||T2|| : 4.2837 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 | | -0.491054 | | 2 2 | 1 1 | 82 | | 0.215060 | | 3 3 | 1 1 | 97 | | 0.215060 | | 5 5 | 1 2 | 140 | | 0.771339 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.060200 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.055347 | | 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.055347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.194763 Printed all double excitations greater than 0.045466 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8409 % Double Excitation Contribution : 6.1591 % ||T1||/||T2|| : 3.9034 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 | | 0.780909 | | 5 5 | 1 2 | 140 | | 0.541286 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.059487 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.063791 | | 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.063791 | | 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.068466 | | 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.068466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.193743 Printed all double excitations greater than 0.049635 -------------------------- 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 0.5682102160 15.4617865000 2 0.6524988014 17.7553955805 3 0.7193656356 19.5749346979 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.728459807305043 @@ 1 2 -108.644171221953556 @@ 1 3 -108.577304387716509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7648 % Double Excitation Contribution (+/-): 0.3242 % / 0.9111 % ||T1||/||T2|| : 8.9418 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 | | 0.929071 | | 5 5 | 1 2 | 140 | | -0.287631 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.032149 | | 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | 0.024832 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.032149 | | 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | 0.024832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198761 Printed all double excitations greater than 0.022228 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5084 % Double Excitation Contribution (+/-): 0.2703 % / 1.2214 % ||T1||/||T2|| : 8.1265 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 | | 0.224710 | | 1 1 | 2 3 | 56 | | -0.624046 | | 5 5 | 1 2 | 140 | | 0.725009 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.027086 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.026285 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.026285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198503 Printed all double excitations greater than 0.024427 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1540 % Double Excitation Contribution (+/-): 0.4282 % / 1.4178 % ||T1||/||T2|| : 7.2919 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 | | 0.220713 | | 1 1 | 2 3 | 56 | | 0.683352 | | 2 2 | 1 1 | 82 | | -0.311259 | | 3 3 | 1 1 | 97 | | -0.311259 | | 5 5 | 1 2 | 140 | | 0.504667 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.032837 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.032837 | | 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.028506 | | 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.028506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198145 Printed all double excitations greater than 0.027173 ******************************************************************************* -------------------------- 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 0.5637181070 15.3395499946 2 0.6391056474 17.3909493229 3 0.7112551046 19.3542359213 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.732951916360008 @@ 2 2 -108.657564375891297 @@ 2 3 -108.585414918765935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6679 % Double Excitation Contribution : 7.3321 % ||T1||/||T2|| : 3.5551 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 | | 0.927948 | | 6 5 | 2 2 | 98 | | -0.217402 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.138380 | | 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.074477 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.086423 | | 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.058630 | | 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | -0.057407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.192528 Printed all double excitations greater than 0.054156 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8484 % Double Excitation Contribution : 5.1516 % ||T1||/||T2|| : 4.2909 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 | | 0.964271 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.076245 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.070424 | | 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.054203 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.071812 | | 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.054109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.194780 Printed all double excitations greater than 0.045394 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1100 % Double Excitation Contribution : 3.8900 % ||T1||/||T2|| : 4.9706 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 | | 0.964367 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | -0.046326 | | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.061354 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.045137 | | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.042954 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.041524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.196071 Printed all double excitations greater than 0.039446 ******************************************************************************* -------------------------- 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 0.4725680230 12.8592300378 2 0.6267692680 17.0552593638 3 0.7005543782 19.0630543459 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.824102000369621 @@ 2 2 -108.669900755272607 @@ 2 3 -108.596115645092723 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6732 % Double Excitation Contribution (+/-): 0.2150 % / 1.1119 % ||T1||/||T2|| : 8.6237 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 | | 0.931274 | | 6 5 | 2 2 | 98 | | -0.329099 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.024197 | | 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.023446 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.042813 | | 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.029284 | | 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.025626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198669 Printed all double excitations greater than 0.023037 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5075 % Double Excitation Contribution (+/-): 0.3139 % / 1.1786 % ||T1||/||T2|| : 8.1242 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 | | 0.961458 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.026411 | | 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.036027 | | 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.026468 | | 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.035330 | | 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.026652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.198502 Printed all double excitations greater than 0.024433 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7634 % Double Excitation Contribution (+/-): 0.2712 % / 0.9654 % ||T1||/||T2|| : 8.9368 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 | | 0.951311 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.022503 | | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.023985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.198760 Printed all double excitations greater than 0.022241 ******************************************************************************* -------------------------- 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 0.5637181070 15.3395499946 2 0.6391056474 17.3909493229 3 0.7112551046 19.3542359213 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.732951916360022 @@ 3 2 -108.657564375891084 @@ 3 3 -108.585414918765906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6679 % Double Excitation Contribution : 7.3321 % ||T1||/||T2|| : 3.5551 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 | | 0.927948 | | 7 5 | 2 2 | 98 | | -0.217402 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | -0.057407 | | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.086423 | | 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.058630 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.138380 | | 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.074477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.192528 Printed all double excitations greater than 0.054156 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8484 % Double Excitation Contribution : 5.1516 % ||T1||/||T2|| : 4.2909 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 | | 0.964271 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.076245 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.071812 | | 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.054109 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.070424 | | 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.054203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.194780 Printed all double excitations greater than 0.045394 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1100 % Double Excitation Contribution : 3.8900 % ||T1||/||T2|| : 4.9706 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 | | 0.964367 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | -0.046326 | | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.045137 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.061354 | | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.042954 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.041524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.196071 Printed all double excitations greater than 0.039446 ******************************************************************************* -------------------------- 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 0.4725680230 12.8592300378 2 0.6267692680 17.0552593638 3 0.7005543782 19.0630543459 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.824102000369649 @@ 3 2 -108.669900755272423 @@ 3 3 -108.596115645092681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6732 % Double Excitation Contribution (+/-): 0.2150 % / 1.1119 % ||T1||/||T2|| : 8.6237 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 | | 0.931274 | | 7 5 | 2 2 | 98 | | -0.329099 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.042813 | | 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.029284 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.024197 | | 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.023446 | | 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.025626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198669 Printed all double excitations greater than 0.023037 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5075 % Double Excitation Contribution (+/-): 0.3139 % / 1.1786 % ||T1||/||T2|| : 8.1242 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 | | 0.961458 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.026411 | | 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.035330 | | 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.026652 | | 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.036027 | | 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.026468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.198502 Printed all double excitations greater than 0.024433 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7634 % Double Excitation Contribution (+/-): 0.2712 % / 0.9654 % ||T1||/||T2|| : 8.9368 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 | | 0.951311 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.022503 | | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.023985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.198760 Printed all double excitations greater than 0.022241 ******************************************************************************* -------------------------- 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 0.7480429577 20.3552843274 2 0.7523811714 20.4733331283 3 0.9711636797 26.4267080192 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.548627065625084 @@ 4 2 -108.544288851882925 @@ 4 3 -108.325506343616979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1640 % Double Excitation Contribution : 3.8360 % ||T1||/||T2|| : 5.0069 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 | | 0.689667 | | 3 2 | 1 1 | 25 | | 0.689667 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.040828 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.040828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.196127 Printed all double excitations greater than 0.039171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2496 % Double Excitation Contribution : 3.7504 % ||T1||/||T2|| : 5.0660 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 | | 0.690137 | | 3 2 | 1 1 | 25 | | -0.690137 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 5 1 3 2 | 35 16 | 1715 | -0.008322 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | 0.009726 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | -0.009726 | | 3 2 1 1 | 1 5 2 3 | 16 35 | 3824 | 0.008322 | | 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | 0.013259 | | 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | 0.012077 | | 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | 0.011280 | | 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | 0.011375 | | 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | -0.013259 | | 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | -0.012077 | | 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | -0.011375 | | 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | -0.020201 | | 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | 0.015977 | | 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | -0.029645 | | 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | 0.019173 | | 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | 0.013259 | | 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | 0.011375 | | 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | 0.012077 | | 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | -0.011280 | | 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | 0.013259 | | 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | 0.011375 | | 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | 0.012077 | | 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | 0.013504 | | 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | 0.013504 | | 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | 0.013504 | | 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | -0.013504 | | 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | -0.023778 | | 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.010424 | | 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | 0.020201 | | 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | 0.029645 | | 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.015977 | | 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.019173 | | 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | 0.023778 | | 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | -0.010424 | | 4 1 1 1 | 8 13 3 2 | 24 40 | 15298 | 0.009205 | | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.034532 | | 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | 0.018596 | | 4 1 1 1 | 5 5 1 3 | 5 59 | 16609 | 0.009205 | | 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | -0.021218 | | 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | -0.029794 | | 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | -0.012339 | | 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | -0.021587 | | 4 1 1 1 | 5 6 3 3 | 21 60 | 16695 | -0.007966 | | 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | 0.011269 | | 3 1 2 1 | 15 13 1 2 | 39 40 | 15313 | -0.009205 | | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.035733 | | 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | -0.013707 | | 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.017200 | | 3 1 2 1 | 10 5 1 3 | 34 59 | 16638 | 0.008531 | | 2 1 3 1 | 7 4 1 3 | 46 58 | 16580 | 0.008096 | | 2 1 3 1 | 10 4 1 3 | 49 58 | 16583 | 0.008696 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.035733 | | 2 1 3 1 | 7 5 1 3 | 46 59 | 16650 | -0.009615 | | 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.019209 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.035733 | | 4 2 1 2 | 8 14 2 1 | 16 95 | 19140 | 0.009615 | | 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.019209 | | 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.029794 | | 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | 0.012339 | | 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | 0.021587 | | 4 2 1 2 | 6 15 1 1 | 6 96 | 19200 | -0.007966 | | 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.011269 | | 3 2 2 2 | 7 13 1 1 | 31 94 | 19085 | -0.008096 | | 3 2 2 2 | 10 13 1 1 | 34 94 | 19088 | -0.008696 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.035733 | | 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | 0.013707 | | 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.017200 | | 3 2 2 2 | 10 14 1 1 | 34 95 | 19158 | -0.008531 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.034532 | | 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.018596 | | 8 2 5 2 | 6 13 1 1 | 60 94 | 19114 | 0.009205 | | 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | 0.021218 | | 4 5 1 5 | 6 11 1 2 | 6 150 | 22980 | 0.007966 | | 4 5 1 5 | 5 11 3 2 | 21 150 | 22995 | -0.007966 | | 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | -0.009366 | | 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | -0.008065 | | 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | 0.010628 | | 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.009274 | | 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | 0.029811 | | 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.019938 | | 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | 0.009366 | | 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | 0.008065 | | 3 5 5 2 | 1 9 2 1 | 100 57 | 30718 | 0.008347 | | 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | 0.008199 | | 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | -0.010628 | | 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | 0.009274 | | 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | -0.029811 | | 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | 0.019938 | | 8 2 2 5 | 1 1 1 2 | 49 100 | 35569 | -0.008347 | | 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | -0.008199 | | 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | 0.010554 | | 3 2 5 5 | 5 1 2 2 | 104 100 | 35624 | -0.008460 | | 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | -0.010554 | | 3 2 5 5 | 1 5 2 2 | 100 104 | 36076 | 0.008460 | | 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.016535 | | 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | -0.013262 | | 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | -0.007912 | | 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.018365 | | 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | -0.013262 | | 6 5 3 1 | 1 7 1 3 | 41 63 | 41735 | 0.007788 | | 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | 0.008360 | | 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | 0.007912 | | 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.016535 | | 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | 0.013262 | | 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.018365 | | 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | 0.013262 | | 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | -0.008360 | | 6 7 3 3 | 1 1 1 1 | 41 101 | 44471 | -0.007788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.196214 Printed all double excitations greater than 0.007746 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.4248 % Double Excitation Contribution : 26.5752 % ||T1||/||T2|| : 1.6622 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 | | 0.855408 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.212690 | | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.358043 | | 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | 0.132660 | | 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | 0.132660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.171377 Printed all double excitations greater than 0.103102 ******************************************************************************* -------------------------- 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 0.7400262883 20.1371396563 2 0.7531543237 20.4943716720 3 0.9744837540 26.5170518358 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.556643735025389 @@ 4 2 -108.543515699603645 @@ 4 3 -108.322186269345124 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9006 % Double Excitation Contribution (+/-): 0.2322 % / 0.8672 % ||T1||/||T2|| : 9.4845 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 | | 0.698072 | | 3 2 | 1 1 | 25 | | 0.698072 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | 0.004625 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | -0.004625 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.005670 | | 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005309 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006694 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006046 | | 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.005642 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004590 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.009658 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.007811 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.013769 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.009102 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006694 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.005642 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006046 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.005670 | | 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005309 | | 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.006962 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.007334 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.006962 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.008416 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.012136 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.004949 | | 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.004407 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004590 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.009658 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.013769 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.007811 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.009102 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.008416 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.012136 | | 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.004407 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.004949 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.011775 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.017968 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.008334 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.009359 | | 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.004704 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.008676 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.010828 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.010942 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.015258 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | 0.004970 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | -0.006444 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.006813 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.010924 | | 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | -0.004425 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.005695 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.016562 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.007201 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.008744 | | 3 1 2 1 | 10 5 1 3 | 34 59 | (-) 16638 | 0.004532 | | 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | 0.004279 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006281 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | 0.004448 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.015521 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.004749 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.009298 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.009505 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.015521 | | 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.004749 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.009505 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.010942 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.015258 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.004970 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.006444 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.006813 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.010924 | | 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | -0.004425 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.005695 | | 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | 0.004279 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006281 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | 0.004448 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.016562 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.007201 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.008744 | | 3 2 2 2 | 10 14 1 1 | 34 95 | (-) 19158 | 0.004532 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.011775 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.017968 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.008334 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.009359 | | 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.004704 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.008676 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.010828 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.009298 | | 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.005206 | | 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.005314 | | 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | -0.004587 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.014626 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.009765 | | 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | -0.005206 | | 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.005314 | | 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | 0.004587 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.014626 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.009765 | | 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005128 | | 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.005128 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.005896 | | 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | 0.006747 | | 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.004461 | | 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.004530 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.010098 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.006828 | | 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.004366 | | 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | 0.004584 | | 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | -0.004530 | | 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.006747 | | 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004461 | | 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.004366 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.005896 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.010098 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.006828 | | 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | 0.004584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198898 Printed all double excitations greater than 0.004194 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8037 % Double Excitation Contribution (+/-): 0.2428 % / 0.9535 % ||T1||/||T2|| : 9.0879 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 | | 0.699310 | | 3 2 | 1 1 | 25 | | -0.699310 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | -0.005870 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | -0.004876 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | -0.004876 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.005868 | | 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | -0.005464 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.005868 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | 0.005464 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | -0.005042 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | 0.010266 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.008105 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | 0.014585 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.009782 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.005868 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.005464 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.005868 | | 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005464 | | 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | 0.006801 | | 4 1 2 2 | 2 9 1 1 | 47 54 | (-) 5983 | -0.004392 | | 4 1 2 2 | 1 10 1 1 | 46 55 | (-) 6094 | -0.004392 | | 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | 0.005669 | | 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | 0.005784 | | 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | -0.005669 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.009222 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.012501 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.005130 | | 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.004401 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005042 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.010266 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.014585 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.008105 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.009782 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | 0.009222 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | 0.012501 | | 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | -0.004401 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.005130 | | 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | 0.004692 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | 0.011695 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.018200 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.008100 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.009237 | | 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | -0.004692 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.008633 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.010808 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.010815 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.015301 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.004927 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.006457 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | -0.006744 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.010979 | | 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | 0.004414 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.005744 | | 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | -0.004692 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.019046 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.007332 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.008941 | | 3 1 2 1 | 10 5 1 3 | 34 59 | (-) 16638 | -0.004574 | | 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | -0.004580 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006397 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.004424 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | -0.016904 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | 0.004555 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.010524 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.009541 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.016904 | | 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.004555 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.009541 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.010815 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.015301 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.004927 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.006457 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.006744 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.010979 | | 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | -0.004414 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.005744 | | 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | 0.004580 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006397 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | 0.004424 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.019046 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.007332 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.008941 | | 3 2 2 2 | 10 14 1 1 | 34 95 | (-) 19158 | 0.004574 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.011695 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.018200 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.008100 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.009237 | | 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.004692 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.008633 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.010808 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.010524 | | 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | -0.005150 | | 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.005161 | | 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | -0.004502 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.014635 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.010090 | | 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | -0.005150 | | 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | 0.005161 | | 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004502 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | 0.014635 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.010090 | | 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005126 | | 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.005126 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.006860 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.005188 | | 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.006411 | | 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | 0.004781 | | 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | -0.004567 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.011316 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | 0.008667 | | 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.005250 | | 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.006411 | | 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004781 | | 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.005188 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.006860 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.011316 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.008667 | | 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | 0.005250 | | 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.004567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198800 Printed all double excitations greater than 0.004375 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4644 % Double Excitation Contribution (+/-): 0.2732 % / 1.2624 % ||T1||/||T2|| : 8.0076 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 | | 0.986508 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.037533 | | 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | 0.027588 | | 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.037533 | | 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | 0.027588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198458 Printed all double excitations greater than 0.024784 ******************************************************************************* -------------------------- 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 0.5608444521 15.2613538684 2 0.6099759950 16.5982911576 3 0.6505777222 17.7031203576 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.735825571211350 @@ 5 2 -108.686694028363746 @@ 5 3 -108.646092301107217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6162 % Double Excitation Contribution : 3.3838 % ||T1||/||T2|| : 5.3434 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 | | 0.659748 | | 6 2 | 2 1 | 86 | | -0.214396 | | 7 3 | 1 1 | 101 | | -0.659748 | | 7 3 | 2 1 | 102 | | 0.214396 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.054258 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.054258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.196587 Printed all double excitations greater than 0.036790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1336 % Double Excitation Contribution : 4.8664 % ||T1||/||T2|| : 4.4214 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 | | -0.397498 | | 5 1 | 1 3 | 57 | | 0.816472 | | 6 2 | 1 1 | 85 | | -0.225604 | | 7 3 | 1 1 | 101 | | -0.225604 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.067558 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.058820 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.045571 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.045571 | | 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | -0.047536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.195073 Printed all double excitations greater than 0.044120 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7216 % Double Excitation Contribution : 6.2784 % ||T1||/||T2|| : 3.8636 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 | | -0.737121 | | 1 5 | 2 2 | 145 | | 0.194542 | | 5 1 | 1 3 | 57 | | -0.464376 | | 6 2 | 1 1 | 85 | | -0.253416 | | 7 3 | 1 1 | 101 | | -0.253416 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | -0.051966 | | 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | -0.065172 | | 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | 0.055774 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | -0.051966 | | 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | -0.065172 | | 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | 0.055774 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.074231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.193620 Printed all double excitations greater than 0.050113 ******************************************************************************* -------------------------- 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 0.4723618091 12.8536186737 2 0.5137803399 13.9806742280 3 0.5879269242 15.9983054224 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.824308214213858 @@ 5 2 -108.782889683441269 @@ 5 3 -108.708743099098896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4055 % Double Excitation Contribution (+/-): 0.1488 % / 0.4457 % ||T1||/||T2|| : 12.9313 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 | | 0.636956 | | 6 2 | 2 1 | 86 | | -0.279745 | | 7 3 | 1 1 | 101 | | 0.636956 | | 7 3 | 2 1 | 102 | | -0.279745 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.003366 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.003366 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.006637 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.007393 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005603 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004477 | | 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | 0.003318 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.005101 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003257 | | 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | -0.003396 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.003882 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.004896 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | -0.004131 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | 0.003086 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | -0.003433 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009966 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.007267 | | 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | 0.003312 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003257 | | 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.003396 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004477 | | 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.003318 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.005101 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.003882 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.004896 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.004131 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | 0.003086 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.003433 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.007267 | | 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | 0.003312 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.003890 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.007393 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.007706 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005603 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005258 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.009966 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.006637 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.003608 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | -0.003479 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.004629 | | 1 3 5 3 | 7 4 1 1 | 123 100 | (+) 16953 | 0.003085 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003803 | | 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.003549 | | 5 5 1 5 | 12 3 1 2 | 12 142 | (-) 23982 | 0.003289 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003803 | | 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.003549 | | 1 5 5 5 | 24 2 2 2 | 167 141 | (-) 23967 | 0.003289 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003564 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.007601 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005827 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.007601 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.005827 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.003975 | | 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.003975 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.007885 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003540 | | 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | 0.003443 | | 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | 0.003680 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004566 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.005168 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003308 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003469 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.007885 | | 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | 0.003540 | | 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | -0.003680 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.004598 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003703 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004057 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.006640 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004353 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.008148 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.004221 | | 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003573 | | 2 1 5 2 | 9 7 2 1 | 108 52 | (+) 34312 | 0.003254 | | 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.004243 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005405 | | 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | -0.003344 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.005671 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003351 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.008148 | | 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.004221 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.005405 | | 5 4 2 3 | 10 5 1 1 | 58 77 | (-) 37112 | -0.003344 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003831 | | 6 6 1 5 | 5 7 1 2 | 5 103 | (-) 40023 | 0.003282 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003564 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.007601 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.005827 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.007601 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005827 | | 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.003975 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.003975 | | 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | 0.003443 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004566 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.005168 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.003308 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003469 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.007885 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003540 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.007885 | | 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | -0.003540 | | 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | 0.003680 | | 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | 0.003680 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.008148 | | 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.004221 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.005405 | | 3 4 5 2 | 15 4 2 1 | 114 49 | (-) 46744 | -0.003344 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.005671 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003351 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.004598 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003703 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004057 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.006640 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004353 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008148 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.004221 | | 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003573 | | 3 1 5 3 | 8 7 1 1 | 92 60 | (+) 47976 | 0.003254 | | 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004243 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005405 | | 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | 0.003344 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003831 | | 7 7 1 5 | 5 7 1 2 | 5 103 | (-) 52791 | 0.003282 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003257 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003257 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.003890 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.007706 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005258 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.003608 | | 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003479 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.004629 | | 8 2 1 3 | 3 2 3 1 | 19 41 | (+) 56825 | -0.003085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.199405 Printed all double excitations greater than 0.003084 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3685 % Double Excitation Contribution (+/-): 0.1175 % / 0.5141 % ||T1||/||T2|| : 12.5436 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 | | -0.652508 | | 6 2 | 2 1 | 86 | | 0.256375 | | 7 3 | 1 1 | 101 | | 0.652508 | | 7 3 | 2 1 | 102 | | -0.256375 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.006761 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.004407 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.009854 | | 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.006641 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.004534 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.005340 | | 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.003704 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.005318 | | 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.004205 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.005935 | | 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | 0.003824 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003812 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.003988 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003723 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003369 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.003895 | | 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003645 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.003401 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | 0.003282 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | -0.005748 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.004422 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.003551 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.004000 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010355 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003519 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005622 | | 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.003645 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | -0.004534 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.005340 | | 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.003704 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003812 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.003401 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.003282 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.005748 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.004422 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | 0.003551 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.004000 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003519 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.005622 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.003988 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003369 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.003895 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005653 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.004407 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.009854 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.005598 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.006641 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010355 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.006761 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.005318 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003295 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.004205 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.005935 | | 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | -0.003824 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003723 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.003647 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.007771 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.006135 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.004269 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.004438 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003914 | | 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | -0.003596 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004597 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.005415 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003573 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | -0.003619 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.003427 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007801 | | 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | -0.003579 | | 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | 0.003245 | | 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.003772 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.005861 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004470 | | 8 1 3 2 | 7 7 1 1 | 83 52 | (-) 34287 | -0.003451 | | 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.003298 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004557 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.007066 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004513 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.007969 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.004135 | | 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003509 | | 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.004422 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005368 | | 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | 0.003292 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003808 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003647 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.004269 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004438 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.007771 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.006135 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.003914 | | 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | 0.003596 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004597 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.005415 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.003573 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003619 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003427 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.007801 | | 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | -0.003579 | | 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.003245 | | 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | 0.003772 | | 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.003298 | | 7 1 1 3 | 8 7 3 1 | 40 60 | (-) 47924 | 0.003451 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.005861 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004470 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004557 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.007066 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004513 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.007969 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.004135 | | 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003509 | | 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004422 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005368 | | 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | 0.003292 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003808 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003574 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.004285 | | 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.003997 | | 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | -0.005319 | | 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.004999 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.003194 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.005116 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.003712 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.003574 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.004285 | | 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.003997 | | 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | 0.005319 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.005653 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.005598 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.004999 | | 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003295 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.003194 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.005116 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.003712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199367 Printed all double excitations greater than 0.003179 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8460 % Double Excitation Contribution (+/-): 0.2290 % / 0.9250 % ||T1||/||T2|| : 9.2550 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 | | -0.460320 | | 5 1 | 1 3 | 57 | | 0.844027 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.026637 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.026637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.198843 Printed all double excitations greater than 0.021485 ******************************************************************************* -------------------------- 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 0.4688509774 12.7580840835 2 0.6967271431 18.9589099817 3 0.7481531778 20.3582835700 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.827819045909933 @@ 6 2 -108.599942880171113 @@ 6 3 -108.548516845484158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7108 % Double Excitation Contribution : 5.2892 % ||T1||/||T2|| : 4.2316 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 | | 0.928969 | | 6 1 | 2 3 | 34 | | -0.271793 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.069154 | | 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.049088 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.062018 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.108057 | | 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | -0.046541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.194639 Printed all double excitations greater than 0.045996 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1525 % Double Excitation Contribution : 5.8475 % ||T1||/||T2|| : 4.0127 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 | | 0.957756 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.058690 | | 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.080071 | | 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.078029 | | 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.059020 | | 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.049804 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.060951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.194064 Printed all double excitations greater than 0.048363 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8638 % Double Excitation Contribution : 4.1362 % ||T1||/||T2|| : 4.8142 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 | | 0.969476 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.042773 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.042494 | | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.053592 | | 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.046096 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.060431 | | 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.043182 | | 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.046854 | | 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.041599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.195820 Printed all double excitations greater than 0.040675 ******************************************************************************* -------------------------- 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 0.4166172363 11.3367316851 2 0.6881894508 18.7265875539 3 0.7424869500 20.2040976682 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.880052787033733 @@ 6 2 -108.608480572559671 @@ 6 3 -108.554183073287277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8581 % Double Excitation Contribution (+/-): 0.2253 % / 0.9165 % ||T1||/||T2|| : 9.3047 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 | | 0.933904 | | 6 1 | 2 3 | 34 | | -0.328230 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.037502 | | 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.026393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198855 Printed all double excitations greater than 0.021372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3480 % Double Excitation Contribution (+/-): 0.2405 % / 1.4115 % ||T1||/||T2|| : 7.7159 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 | | 0.954471 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | -0.028272 | | 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.038972 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.039454 | | 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | -0.028843 | | 5 1 2 1 | 20 21 1 2 | 68 48 | (-) 24466 | 0.025783 | | 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.034234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.198341 Printed all double excitations greater than 0.025706 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6575 % Double Excitation Contribution (+/-): 0.2982 % / 1.0443 % ||T1||/||T2|| : 8.5726 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 | | 0.966429 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.025033 | | 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.027261 | | 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | 0.024169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.198653 Printed all double excitations greater than 0.023173 ******************************************************************************* -------------------------- 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 0.4688509774 12.7580840835 2 0.6967271431 18.9589099817 3 0.7481531778 20.3582835700 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.827819045909948 @@ 7 2 -108.599942880170914 @@ 7 3 -108.548516845484144 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7108 % Double Excitation Contribution : 5.2892 % ||T1||/||T2|| : 4.2316 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 | | 0.928969 | | 7 1 | 2 3 | 34 | | -0.271793 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.108057 | | 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | -0.046541 | | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.062018 | | 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.049088 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.069154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.194639 Printed all double excitations greater than 0.045996 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1525 % Double Excitation Contribution : 5.8475 % ||T1||/||T2|| : 4.0127 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 | | 0.957756 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.059020 | | 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.078029 | | 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.080071 | | 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.058690 | | 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.049804 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.060951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.194064 Printed all double excitations greater than 0.048363 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8638 % Double Excitation Contribution : 4.1362 % ||T1||/||T2|| : 4.8142 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 | | 0.969476 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.042773 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.042494 | | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.060431 | | 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.043182 | | 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.046854 | | 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.041599 | | 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.046096 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.053592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.195820 Printed all double excitations greater than 0.040675 ******************************************************************************* -------------------------- 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 0.4166172363 11.3367316851 2 0.6881894508 18.7265875539 3 0.7424869500 20.2040976682 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.880052787033748 @@ 7 2 -108.608480572559486 @@ 7 3 -108.554183073287220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8581 % Double Excitation Contribution (+/-): 0.2253 % / 0.9165 % ||T1||/||T2|| : 9.3047 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 | | 0.933904 | | 7 1 | 2 3 | 34 | | -0.328230 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.026393 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.037502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198855 Printed all double excitations greater than 0.021372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3480 % Double Excitation Contribution (+/-): 0.2405 % / 1.4115 % ||T1||/||T2|| : 7.7159 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 | | 0.954471 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | -0.028843 | | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.039454 | | 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.038972 | | 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | -0.028272 | | 5 1 3 1 | 27 21 1 2 | 83 48 | (-) 32461 | 0.025783 | | 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.034234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.198341 Printed all double excitations greater than 0.025706 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6575 % Double Excitation Contribution (+/-): 0.2982 % / 1.0443 % ||T1||/||T2|| : 8.5726 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 | | 0.966429 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.025033 | | 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | 0.024169 | | 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.027261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.198653 Printed all double excitations greater than 0.023173 ******************************************************************************* -------------------------- 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 0.5497134127 14.9584628796 2 0.5608444521 15.2613538678 3 0.9463834992 25.7524050059 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.746956610572468 @@ 8 2 -108.735825571230251 @@ 8 3 -108.350286524149382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5534 % Double Excitation Contribution : 2.4466 % ||T1||/||T2|| : 6.3145 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 | | 0.656957 | | 6 3 | 2 1 | 42 | | -0.231920 | | 7 2 | 1 1 | 25 | | -0.656957 | | 7 2 | 2 1 | 26 | | 0.231920 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.008288 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007625 | | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.008835 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007354 | | 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | 0.006697 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.008436 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008031 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.010856 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.007555 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.008443 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.006964 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.009842 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.014421 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.007071 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.009842 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.008401 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.010264 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007487 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.008436 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008031 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.010856 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.014421 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.007071 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.009842 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.008401 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.007555 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.008443 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.006964 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.009842 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.010264 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007487 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.008835 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007354 | | 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | -0.006697 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.008288 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007625 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.007266 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.015523 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.012188 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.015523 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.012188 | | 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | -0.007325 | | 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | -0.007325 | | 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | -0.007525 | | 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | 0.008008 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.008846 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.011068 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.007171 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007422 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.016123 | | 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.007093 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.016123 | | 2 3 5 1 | 14 2 2 3 | 113 32 | 15547 | 0.007093 | | 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | -0.007510 | | 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | -0.007510 | | 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.006511 | | 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.006511 | | 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | 0.006807 | | 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | 0.006807 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.016759 | | 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.008618 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.016759 | | 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.008618 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.010955 | | 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | 0.006529 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.010955 | | 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.006529 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008321 | | 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.006680 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.007266 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.015523 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.012188 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.015523 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.012188 | | 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | -0.007325 | | 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | 0.007325 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.016123 | | 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.007093 | | 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | 0.007525 | | 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | 0.007510 | | 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | -0.008008 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.008846 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.011068 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.007171 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007422 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.016123 | | 3 2 5 1 | 6 2 2 3 | 105 32 | 28307 | 0.007093 | | 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | -0.007510 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.016759 | | 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.008618 | | 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.006511 | | 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | 0.006807 | | 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.006511 | | 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | -0.006807 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.010955 | | 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | -0.006529 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.016759 | | 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.008618 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.010955 | | 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.006529 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008321 | | 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.006680 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.008436 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008031 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.010747 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009220 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.009842 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007379 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.006528 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.009126 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.006913 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.012371 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.010856 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.009129 | | 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.008724 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.006799 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.010183 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.011301 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.010264 | | 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.007564 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.007487 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.011362 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.017795 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.015198 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.009842 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010473 | | 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | -0.006372 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.007782 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.008436 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008031 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.017795 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.015198 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.009841 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010473 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.006913 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.012371 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.010856 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.009129 | | 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.008724 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.010183 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.011301 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.010264 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.010747 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009220 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.009842 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007379 | | 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.007564 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.007487 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.011362 | | 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | 0.006372 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.009126 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.006799 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.007782 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.006528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.197538 Printed all double excitations greater than 0.006257 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6162 % Double Excitation Contribution : 3.3838 % ||T1||/||T2|| : 5.3434 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 | | 0.659748 | | 6 3 | 2 1 | 42 | | -0.214396 | | 7 2 | 1 1 | 25 | | 0.659748 | | 7 2 | 2 1 | 26 | | -0.214396 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.054258 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.054258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.196587 Printed all double excitations greater than 0.036790 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2374 % Double Excitation Contribution : 4.7626 % ||T1||/||T2|| : 4.4718 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 | | -0.224130 | | 6 3 | 2 1 | 42 | | -0.646660 | | 7 2 | 1 1 | 25 | | 0.224187 | | 7 2 | 2 1 | 26 | | 0.646839 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.045553 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.045541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.195179 Printed all double excitations greater than 0.043647 ******************************************************************************* -------------------------- 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 0.5137808203 13.9806873018 2 0.5453706735 14.8402909337 3 0.9330878393 25.3906116964 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.782889202988500 @@ 8 2 -108.751299349811376 @@ 8 3 -108.363582184036588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3685 % Double Excitation Contribution (+/-): 0.1175 % / 0.5140 % ||T1||/||T2|| : 12.5438 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 | | 0.652505 | | 6 3 | 2 1 | 42 | | -0.256381 | | 7 2 | 1 1 | 25 | | 0.652505 | | 7 2 | 2 1 | 26 | | -0.256381 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 26 12 1 1 | 26 36 | (-) 5976 | -0.003299 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.003868 | | 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003707 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004055 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.004200 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.003786 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.005232 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.004261 | | 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.003192 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005653 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.003786 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.005232 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.005597 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.004261 | | 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.003192 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.004200 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.003868 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.003295 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003707 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004055 | | 1 2 5 3 | 25 3 1 1 | 141 42 | (-) 7111 | -0.003299 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003648 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007771 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006135 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004268 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004438 | | 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.003914 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.003595 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004598 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.005415 | | 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.003572 | | 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003619 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007801 | | 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003579 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003423 | | 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | 0.003773 | | 2 3 5 1 | 3 3 2 3 | 102 33 | (-) 15650 | -0.003242 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.005859 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004468 | | 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.003298 | | 5 4 2 2 | 18 7 1 1 | 66 52 | (-) 17780 | 0.003451 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004557 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.007066 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004513 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003194 | | 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | 0.003510 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.004422 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.007970 | | 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004136 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005368 | | 5 1 2 3 | 10 24 1 1 | 58 77 | (-) 20622 | -0.003292 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003808 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003648 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004268 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004438 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007771 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006135 | | 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.003914 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007801 | | 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003579 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.003595 | | 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | 0.003773 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004598 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.005415 | | 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.003573 | | 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003619 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003423 | | 3 2 5 1 | 10 3 1 3 | 94 33 | (-) 28410 | -0.003242 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.007970 | | 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004136 | | 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.003298 | | 7 1 1 2 | 10 15 3 1 | 42 60 | (-) 31436 | -0.003451 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005368 | | 3 1 5 2 | 15 4 2 1 | 114 49 | (-) 30254 | -0.003292 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.005859 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004468 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004557 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.007066 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004513 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003194 | | 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | 0.003510 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.004422 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003808 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003574 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004285 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.003645 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.003997 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.005132 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004333 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.004998 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003522 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.004229 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.003403 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.003283 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.005748 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005320 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.004422 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.003551 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.004000 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.004533 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.005340 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005116 | | 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.003705 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003712 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.003517 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.005621 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.009629 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.005943 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.003492 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004188 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003811 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003574 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004285 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.003645 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.003997 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.009629 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.005943 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.003492 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004188 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.003403 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.003283 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.005748 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005320 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.004422 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.003551 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.004000 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.004533 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.005340 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005116 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005653 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.005132 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004333 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.005597 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.004998 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003522 | | 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.003705 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003712 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.003517 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.005621 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.004229 | | 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.003295 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.003811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.199367 Printed all double excitations greater than 0.003179 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9990 % Double Excitation Contribution (+/-): 0.1450 % / 0.8559 % ||T1||/||T2|| : 9.9450 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 | | -0.661021 | | 6 3 | 2 1 | 42 | | 0.235706 | | 7 2 | 1 1 | 25 | | 0.661021 | | 7 2 | 2 1 | 26 | | -0.235706 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.027489 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.027489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198997 Printed all double excitations greater than 0.020010 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4729 % Double Excitation Contribution (+/-): 0.2692 % / 1.2579 % ||T1||/||T2|| : 8.0301 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 | | 0.255900 | | 6 3 | 2 1 | 42 | | 0.645740 | | 7 2 | 1 1 | 25 | | 0.255903 | | 7 2 | 2 1 | 26 | | 0.645749 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.025441 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.025441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198467 Printed all double excitations greater than 0.024715 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 : -109.2966700233200186 Iter. 1: Coupled cluster CC3 energy : -109.3120643702495585 Iter. 2: Coupled cluster CC3 energy : -109.3116243600917556 Iter. 3: Coupled cluster CC3 energy : -109.3120001629054912 Iter. 4: Coupled cluster CC3 energy : -109.3120077693647403 Iter. 5: Coupled cluster CC3 energy : -109.3120080892118295 Iter. 6: Coupled cluster CC3 energy : -109.3120085564057433 Iter. 7: Coupled cluster CC3 energy : -109.3120089432692765 Iter. 8: Coupled cluster CC3 energy : -109.3120089402492425 CC3 energy converged to within 0.10D-07 is -109.312008940249 Final 2-norm of the CC vector function: 1.25671408D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8507350108 Total RSTAR energy: -109.2966700233 Total CC3 energy: -109.3120089402 +--------------------------------------------+ ! 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= 0.725425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6162277433 16.7684098830 2 0.6744942966 18.3539234522 3 0.7215582996 19.6346001195 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.695781196978800 @@ 1 2 -108.637514643648913 @@ 1 3 -108.590450640677744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9968 % Double Excitation Contribution : 7.0032 % ||T1||/||T2|| : 3.6441 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 | | 0.943519 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.071870 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.087744 | | 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.062908 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.087744 | | 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.062908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.192870 Printed all double excitations greater than 0.052927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4448 % Double Excitation Contribution : 6.5552 % ||T1||/||T2|| : 3.7756 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 | | -0.492125 | | 2 2 | 1 1 | 82 | | 0.219081 | | 3 3 | 1 1 | 97 | | 0.219081 | | 5 5 | 1 2 | 140 | | 0.760482 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.069739 | | 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | -0.051227 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.066950 | | 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.066950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.193334 Printed all double excitations greater than 0.051206 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5531 % Double Excitation Contribution : 8.4469 % ||T1||/||T2|| : 3.2922 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 | | 0.768266 | | 5 5 | 1 2 | 140 | | 0.540479 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.072951 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.081355 | | 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.081355 | | 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.081045 | | 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.081045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.191367 Printed all double excitations greater than 0.058127 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= 0.721558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.616223 16.768286 2 0.674494 18.353916 3 0.721554 19.634478 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.590455138454445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9968 % Double Excitation Contribution : 7.0032 % ||T1||/||T2|| : 3.6441 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 | | 0.943518 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.071870 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.087745 | | 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.062908 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.087745 | | 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.062908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.192870 Printed all double excitations greater than 0.052927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4448 % Double Excitation Contribution : 6.5552 % ||T1||/||T2|| : 3.7756 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 | | -0.492102 | | 2 2 | 1 1 | 82 | | 0.219082 | | 3 3 | 1 1 | 97 | | 0.219082 | | 5 5 | 1 2 | 140 | | 0.760492 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.069742 | | 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | -0.051226 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.066951 | | 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.066951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.193334 Printed all double excitations greater than 0.051206 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5532 % Double Excitation Contribution : 8.4468 % ||T1||/||T2|| : 3.2922 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 | | 0.768284 | | 5 5 | 1 2 | 140 | | 0.540455 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.072953 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.081352 | | 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.081352 | | 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.081046 | | 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.081046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.191367 Printed all double excitations greater than 0.058127 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= 0.674494 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.616260 16.769296 2 0.674531 18.354933 Converged root to diff. -0.000037 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.637477531103542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0301 % Double Excitation Contribution : 6.9699 % ||T1||/||T2|| : 3.6534 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 | | 0.943704 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.071531 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.087473 | | 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.062804 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.087473 | | 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.062804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.192904 Printed all double excitations greater than 0.052801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4717 % Double Excitation Contribution : 6.5283 % ||T1||/||T2|| : 3.7839 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 | | -0.492110 | | 2 2 | 1 1 | 82 | | 0.218995 | | 3 3 | 1 1 | 97 | | 0.218995 | | 5 5 | 1 2 | 140 | | 0.760687 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.069521 | | 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | -0.051103 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.066715 | | 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.066715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.193361 Printed all double excitations greater than 0.051101 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.616260 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.616299 16.770348 Converged root to diff. -0.000039 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.695709970340275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0668 % Double Excitation Contribution : 6.9332 % ||T1||/||T2|| : 3.6638 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 | | 0.943909 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.071165 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.087174 | | 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.062687 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.087174 | | 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.062687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.192942 Printed all double excitations greater than 0.052662 -------------------------- 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= 0.719366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5649245635 15.3723793464 2 0.6501103767 17.6904032385 3 0.7154472139 19.4683090180 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.747084376772605 @@ 1 2 -108.661898563576543 @@ 1 3 -108.596561726398633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4155 % Double Excitation Contribution (+/-): 0.4241 % / 1.1604 % ||T1||/||T2|| : 7.8811 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 | | 0.928047 | | 5 5 | 1 2 | 140 | | -0.286397 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.037587 | | 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | 0.027686 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.037587 | | 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | 0.027686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198409 Printed all double excitations greater than 0.025175 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0475 % Double Excitation Contribution (+/-): 0.3518 % / 1.6007 % ||T1||/||T2|| : 7.0864 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 | | 0.214717 | | 1 1 | 2 3 | 56 | | -0.623864 | | 5 5 | 1 2 | 140 | | 0.724888 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.033398 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.031995 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.031995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198038 Printed all double excitations greater than 0.027946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5539 % Double Excitation Contribution (+/-): 0.5664 % / 1.8796 % ||T1||/||T2|| : 6.3152 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 | | 0.212698 | | 1 1 | 2 3 | 56 | | 0.652792 | | 2 2 | 1 1 | 82 | | -0.357768 | | 3 3 | 1 1 | 97 | | -0.357768 | | 5 5 | 1 2 | 140 | | 0.480073 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.040499 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.040499 | | 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.032366 | | 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.032366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.197539 Printed all double excitations greater than 0.031280 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= 0.715447 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.564919 15.372215 2 0.650101 17.690151 3 0.715434 19.467941 Converged root to diff. 0.000014 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.596575236949562 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4155 % Double Excitation Contribution (+/-): 0.4241 % / 1.1605 % ||T1||/||T2|| : 7.8810 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 | | 0.928062 | | 5 5 | 1 2 | 140 | | -0.286353 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.037589 | | 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | 0.027687 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.037589 | | 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | 0.027687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198409 Printed all double excitations greater than 0.025176 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0475 % Double Excitation Contribution (+/-): 0.3518 % / 1.6007 % ||T1||/||T2|| : 7.0864 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 | | 0.214683 | | 1 1 | 2 3 | 56 | | -0.623827 | | 5 5 | 1 2 | 140 | | 0.724930 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.033399 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.031997 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.031997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198038 Printed all double excitations greater than 0.027946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5540 % Double Excitation Contribution (+/-): 0.5664 % / 1.8796 % ||T1||/||T2|| : 6.3153 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 | | 0.212668 | | 1 1 | 2 3 | 56 | | 0.652833 | | 2 2 | 1 1 | 82 | | -0.357769 | | 3 3 | 1 1 | 97 | | -0.357769 | | 5 5 | 1 2 | 140 | | 0.480029 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.040496 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.040496 | | 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.032368 | | 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.032368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.197539 Printed all double excitations greater than 0.031279 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= 0.650101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.564961 15.373374 2 0.650130 17.690940 Converged root to diff. -0.000029 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.661878841638753 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4233 % Double Excitation Contribution (+/-): 0.4216 % / 1.1551 % ||T1||/||T2|| : 7.9010 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 | | 0.928144 | | 5 5 | 1 2 | 140 | | -0.286250 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.037468 | | 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | 0.027642 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.037468 | | 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | 0.027642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198417 Printed all double excitations greater than 0.025113 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0594 % Double Excitation Contribution (+/-): 0.3495 % / 1.5910 % ||T1||/||T2|| : 7.1085 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 | | 0.214776 | | 1 1 | 2 3 | 56 | | -0.623778 | | 5 5 | 1 2 | 140 | | 0.725030 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.033202 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.031856 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.031856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198050 Printed all double excitations greater than 0.027861 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.564961 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.565013 15.374778 Converged root to diff. -0.000052 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.746996244378437 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4331 % Double Excitation Contribution (+/-): 0.4186 % / 1.1482 % ||T1||/||T2|| : 7.9260 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 | | 0.928224 | | 5 5 | 1 2 | 140 | | -0.286136 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.037313 | | 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | 0.027579 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.037313 | | 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | 0.027579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198427 Printed all double excitations greater than 0.025035 ******************************************************************************* -------------------------- 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= 0.711255 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5604412907 15.2503832894 2 0.6357359867 17.2992561909 3 0.7038291633 19.1521657815 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.751567649509781 @@ 2 2 -108.676272953522840 @@ 2 3 -108.608179776922626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0441 % Double Excitation Contribution : 9.9559 % ||T1||/||T2|| : 3.0074 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 | | 0.914105 | | 6 5 | 2 2 | 98 | | -0.215681 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.169567 | | 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.086878 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.106779 | | 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.068293 | | 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | -0.069498 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.065996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.189783 Printed all double excitations greater than 0.063106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3142 % Double Excitation Contribution : 6.6858 % ||T1||/||T2|| : 3.7359 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 | | 0.956820 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.092539 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.082608 | | 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.060442 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.084818 | | 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.060790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.193199 Printed all double excitations greater than 0.051714 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0325 % Double Excitation Contribution : 4.9675 % ||T1||/||T2|| : 4.3739 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 | | 0.959524 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.045844 | | 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | -0.054296 | | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.071997 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.054574 | | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.051442 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.050678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.194969 Printed all double excitations greater than 0.044576 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= 0.703829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.560453 15.250690 2 0.635741 17.299382 3 0.703849 19.152705 Converged root to diff. -0.000020 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.608159958493886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0490 % Double Excitation Contribution : 9.9510 % ||T1||/||T2|| : 3.0082 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 | | 0.914132 | | 6 5 | 2 2 | 98 | | -0.215676 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.169517 | | 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.086864 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.106738 | | 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.068277 | | 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | -0.069488 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.065982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.189788 Printed all double excitations greater than 0.063090 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3182 % Double Excitation Contribution : 6.6818 % ||T1||/||T2|| : 3.7371 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 | | 0.956841 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.092493 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.082581 | | 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.060431 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.084789 | | 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.060778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.193203 Printed all double excitations greater than 0.051698 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0351 % Double Excitation Contribution : 4.9649 % ||T1||/||T2|| : 4.3751 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 | | 0.959536 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.045824 | | 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | -0.054275 | | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.071969 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.054550 | | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.051424 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.050660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.194972 Printed all double excitations greater than 0.044564 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= 0.635741 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.560539 15.253040 2 0.635772 17.300239 Converged root to diff. -0.000032 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.676236828568065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1080 % Double Excitation Contribution : 9.8920 % ||T1||/||T2|| : 3.0181 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 | | 0.914464 | | 6 5 | 2 2 | 98 | | -0.215649 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.168830 | | 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.086663 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.106253 | | 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.068103 | | 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | -0.069282 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.065709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.189850 Printed all double excitations greater than 0.062903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3579 % Double Excitation Contribution : 6.6421 % ||T1||/||T2|| : 3.7491 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 | | 0.957049 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.092012 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.082286 | | 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.060315 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.084470 | | 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.060653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.193244 Printed all double excitations greater than 0.051544 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.560539 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.560633 15.255612 Converged root to diff. -0.000095 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.751375494327704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1699 % Double Excitation Contribution : 9.8301 % ||T1||/||T2|| : 3.0287 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 | | 0.914816 | | 6 5 | 2 2 | 98 | | -0.215592 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.168108 | | 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.086440 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.105776 | | 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.067926 | | 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | -0.069051 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.065391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.189916 Printed all double excitations greater than 0.062706 ******************************************************************************* -------------------------- 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= 0.700554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4717809170 12.8378117955 2 0.6241425717 16.9837833211 3 0.6940810323 18.8869056422 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.840228023247917 @@ 2 2 -108.687866368521824 @@ 2 3 -108.617927907969687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2903 % Double Excitation Contribution (+/-): 0.2693 % / 1.4405 % ||T1||/||T2|| : 7.5822 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 | | 0.929297 | | 6 5 | 2 2 | 98 | | -0.329224 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.028203 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.026972 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.052586 | | 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.034244 | | 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198283 Printed all double excitations greater than 0.026151 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0670 % Double Excitation Contribution (+/-): 0.4079 % / 1.5251 % ||T1||/||T2|| : 7.1228 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 | | 0.198158 | | 2 1 | 1 3 | 31 | | 0.957822 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.032347 | | 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.042094 | | 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.029502 | | 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.041489 | | 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.029826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198058 Printed all double excitations greater than 0.027806 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3991 % Double Excitation Contribution (+/-): 0.3551 % / 1.2458 % ||T1||/||T2|| : 7.8401 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 | | 0.950330 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.025955 | | 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.027247 | | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.029201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.198393 Printed all double excitations greater than 0.025305 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= 0.694081 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.471775 12.837638 2 0.624128 16.983377 3 0.694095 18.887297 Converged root to diff. -0.000014 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.617913535950649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2903 % Double Excitation Contribution (+/-): 0.2693 % / 1.4405 % ||T1||/||T2|| : 7.5822 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 | | 0.929297 | | 6 5 | 2 2 | 98 | | -0.329222 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.028204 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.026972 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.052586 | | 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.034244 | | 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198283 Printed all double excitations greater than 0.026151 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0670 % Double Excitation Contribution (+/-): 0.4079 % / 1.5251 % ||T1||/||T2|| : 7.1228 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 | | 0.198124 | | 2 1 | 1 3 | 31 | | 0.957830 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.032347 | | 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.042094 | | 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.029502 | | 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.041489 | | 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.029826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198058 Printed all double excitations greater than 0.027806 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3999 % Double Excitation Contribution (+/-): 0.3549 % / 1.2452 % ||T1||/||T2|| : 7.8419 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 | | 0.950337 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.025946 | | 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.027237 | | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.029192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.198393 Printed all double excitations greater than 0.025299 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= 0.624128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.471844 12.839540 2 0.624160 16.984267 Converged root to diff. -0.000033 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.687848582801465 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2993 % Double Excitation Contribution (+/-): 0.2680 % / 1.4327 % ||T1||/||T2|| : 7.6025 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 | | 0.929367 | | 6 5 | 2 2 | 98 | | -0.329153 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.028094 | | 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.026096 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.026852 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.052356 | | 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.034155 | | 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198292 Printed all double excitations greater than 0.026082 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0789 % Double Excitation Contribution (+/-): 0.4053 % / 1.5158 % ||T1||/||T2|| : 7.1451 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 | | 0.957926 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.032156 | | 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.041937 | | 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.029442 | | 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.041333 | | 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.029766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.198070 Printed all double excitations greater than 0.027721 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.471844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.471970 12.842954 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.471970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.471970 12.842957 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.840038935273398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3160 % Double Excitation Contribution (+/-): 0.2658 % / 1.4182 % ||T1||/||T2|| : 7.6408 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 | | 0.929499 | | 6 5 | 2 2 | 98 | | -0.329016 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.027903 | | 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.025996 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.026649 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.051938 | | 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.033983 | | 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198309 Printed all double excitations greater than 0.025954 ******************************************************************************* -------------------------- 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= 0.711255 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5604412907 15.2503832894 2 0.6357359867 17.2992561909 3 0.7038291633 19.1521657815 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.751567649509781 @@ 3 2 -108.676272953522499 @@ 3 3 -108.608179776922626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0441 % Double Excitation Contribution : 9.9559 % ||T1||/||T2|| : 3.0074 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 | | 0.914105 | | 7 5 | 2 2 | 98 | | -0.215681 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | -0.069498 | | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.106779 | | 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.068293 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.169567 | | 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.086878 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.065996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.189783 Printed all double excitations greater than 0.063106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3142 % Double Excitation Contribution : 6.6858 % ||T1||/||T2|| : 3.7359 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 | | 0.956820 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.092539 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.084818 | | 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.060790 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.082608 | | 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.060442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.193199 Printed all double excitations greater than 0.051714 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0325 % Double Excitation Contribution : 4.9675 % ||T1||/||T2|| : 4.3739 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 | | 0.959524 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.045844 | | 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | -0.054296 | | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.054574 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.071997 | | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.051442 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.050678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.194969 Printed all double excitations greater than 0.044576 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= 0.703829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.560453 15.250690 2 0.635741 17.299382 3 0.703849 19.152705 Converged root to diff. -0.000020 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.608159958493886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0490 % Double Excitation Contribution : 9.9510 % ||T1||/||T2|| : 3.0082 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 | | 0.914132 | | 7 5 | 2 2 | 98 | | -0.215676 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | -0.069488 | | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.106738 | | 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.068277 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.169517 | | 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.086864 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.065982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.189788 Printed all double excitations greater than 0.063090 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3182 % Double Excitation Contribution : 6.6818 % ||T1||/||T2|| : 3.7371 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 | | 0.956841 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.092493 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.084789 | | 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.060778 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.082581 | | 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.060431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.193203 Printed all double excitations greater than 0.051698 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0351 % Double Excitation Contribution : 4.9649 % ||T1||/||T2|| : 4.3751 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 | | 0.959536 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.045824 | | 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | -0.054275 | | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.054550 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.071969 | | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.051424 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.050660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.194972 Printed all double excitations greater than 0.044564 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= 0.635741 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.560539 15.253040 2 0.635772 17.300239 Converged root to diff. -0.000032 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.676236828567724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1080 % Double Excitation Contribution : 9.8920 % ||T1||/||T2|| : 3.0181 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 | | 0.914464 | | 7 5 | 2 2 | 98 | | -0.215649 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | -0.069282 | | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.106253 | | 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.068103 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.168830 | | 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.086663 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.065709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.189850 Printed all double excitations greater than 0.062903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3579 % Double Excitation Contribution : 6.6421 % ||T1||/||T2|| : 3.7491 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 | | 0.957049 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.092012 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.084470 | | 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.060653 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.082286 | | 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.060315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.193244 Printed all double excitations greater than 0.051544 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.560539 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.560633 15.255612 Converged root to diff. -0.000095 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.751375494327704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1699 % Double Excitation Contribution : 9.8301 % ||T1||/||T2|| : 3.0287 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 | | 0.914816 | | 7 5 | 2 2 | 98 | | -0.215592 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | -0.069051 | | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.105776 | | 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.067926 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.168108 | | 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.086440 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.065391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.189916 Printed all double excitations greater than 0.062706 ******************************************************************************* -------------------------- 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= 0.700554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4717809170 12.8378117955 2 0.6241425717 16.9837833211 3 0.6940810323 18.8869056422 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.840228023247931 @@ 3 2 -108.687866368521526 @@ 3 3 -108.617927907969673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2903 % Double Excitation Contribution (+/-): 0.2693 % / 1.4405 % ||T1||/||T2|| : 7.5822 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 | | 0.929297 | | 7 5 | 2 2 | 98 | | -0.329224 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.052586 | | 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.034244 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.028203 | | 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030440 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.026972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198283 Printed all double excitations greater than 0.026151 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0670 % Double Excitation Contribution (+/-): 0.4079 % / 1.5251 % ||T1||/||T2|| : 7.1228 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 | | 0.198158 | | 3 1 | 1 3 | 31 | | 0.957822 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.032347 | | 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.041489 | | 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.029826 | | 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.042094 | | 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.029502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198058 Printed all double excitations greater than 0.027806 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3991 % Double Excitation Contribution (+/-): 0.3551 % / 1.2458 % ||T1||/||T2|| : 7.8401 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 | | 0.950330 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.027247 | | 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.025955 | | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.029201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.198393 Printed all double excitations greater than 0.025305 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= 0.694081 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.471775 12.837638 2 0.624128 16.983377 3 0.694095 18.887297 Converged root to diff. -0.000014 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.617913535950649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2903 % Double Excitation Contribution (+/-): 0.2693 % / 1.4405 % ||T1||/||T2|| : 7.5822 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 | | 0.929297 | | 7 5 | 2 2 | 98 | | -0.329222 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.052586 | | 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.034244 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.028204 | | 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030439 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.026972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198283 Printed all double excitations greater than 0.026151 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0670 % Double Excitation Contribution (+/-): 0.4079 % / 1.5251 % ||T1||/||T2|| : 7.1228 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 | | 0.198124 | | 3 1 | 1 3 | 31 | | 0.957830 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.032347 | | 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.041489 | | 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.029826 | | 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.042094 | | 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.029502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198058 Printed all double excitations greater than 0.027806 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3999 % Double Excitation Contribution (+/-): 0.3549 % / 1.2452 % ||T1||/||T2|| : 7.8419 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 | | 0.950337 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.027237 | | 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.025946 | | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.029192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.198393 Printed all double excitations greater than 0.025299 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= 0.624128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.471844 12.839540 2 0.624160 16.984267 Converged root to diff. -0.000033 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.687848582801152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2993 % Double Excitation Contribution (+/-): 0.2680 % / 1.4327 % ||T1||/||T2|| : 7.6025 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 | | 0.929367 | | 7 5 | 2 2 | 98 | | -0.329153 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.052356 | | 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.034155 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.028094 | | 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.026096 | | 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030298 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.026852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198292 Printed all double excitations greater than 0.026082 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0789 % Double Excitation Contribution (+/-): 0.4053 % / 1.5158 % ||T1||/||T2|| : 7.1451 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 | | 0.957926 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.032156 | | 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.041333 | | 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.029766 | | 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.041937 | | 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.029442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.198070 Printed all double excitations greater than 0.027721 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.471844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.471970 12.842954 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.471970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.471970 12.842957 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.840038935273398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3160 % Double Excitation Contribution (+/-): 0.2658 % / 1.4182 % ||T1||/||T2|| : 7.6408 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 | | 0.929499 | | 7 5 | 2 2 | 98 | | -0.329016 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.051938 | | 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.033983 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.027903 | | 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.025996 | | 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030042 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.026649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198309 Printed all double excitations greater than 0.025954 ******************************************************************************* -------------------------- 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= 0.971164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7408101544 20.1584697379 2 0.7450040105 20.2725903683 3 0.8947469431 24.3473028406 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.571198785854307 @@ 4 2 -108.567004929726849 @@ 4 3 -108.417261997104319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0734 % Double Excitation Contribution : 4.9266 % ||T1||/||T2|| : 4.3929 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 | | 0.685827 | | 3 2 | 1 1 | 25 | | 0.685827 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.047524 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.046054 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.046054 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.047524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.195011 Printed all double excitations greater than 0.044392 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0985 % Double Excitation Contribution : 4.9015 % ||T1||/||T2|| : 4.4048 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 | | 0.686051 | | 3 2 | 1 1 | 25 | | -0.686051 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | 0.010133 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | -0.010133 | | 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | 0.014344 | | 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | 0.012403 | | 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | 0.013051 | | 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | 0.012312 | | 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | -0.014344 | | 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | -0.012403 | | 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | -0.012312 | | 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | -0.021942 | | 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | 0.017087 | | 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | -0.036760 | | 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | 0.022970 | | 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | 0.014344 | | 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | 0.012312 | | 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | 0.012403 | | 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | -0.013051 | | 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | 0.014344 | | 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | 0.012312 | | 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | 0.012403 | | 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | 0.015082 | | 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | 0.015082 | | 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | 0.015082 | | 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | -0.015082 | | 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | -0.029702 | | 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.012675 | | 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | 0.021942 | | 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | 0.036760 | | 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.017087 | | 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.022970 | | 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | 0.029702 | | 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | -0.012675 | | 4 1 1 1 | 8 13 3 2 | 24 40 | 15298 | 0.010208 | | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.041487 | | 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | 0.022898 | | 4 1 1 1 | 5 5 1 3 | 5 59 | 16609 | 0.010208 | | 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | -0.023117 | | 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | -0.035138 | | 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | -0.013726 | | 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | -0.023679 | | 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | 0.011973 | | 3 1 2 1 | 15 13 1 2 | 39 40 | 15313 | -0.010208 | | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.042974 | | 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | -0.014462 | | 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.019207 | | 2 1 3 1 | 10 4 1 3 | 49 58 | 16583 | 0.009161 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.042974 | | 2 1 3 1 | 7 5 1 3 | 46 59 | 16650 | -0.010184 | | 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.021616 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.042974 | | 4 2 1 2 | 8 14 2 1 | 16 95 | 19140 | 0.010184 | | 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.021616 | | 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.035138 | | 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | 0.013726 | | 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | 0.023679 | | 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.011973 | | 3 2 2 2 | 10 13 1 1 | 34 94 | 19088 | -0.009161 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.042974 | | 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | 0.014462 | | 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.019207 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.041487 | | 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.022898 | | 8 2 5 2 | 6 13 1 1 | 60 94 | 19114 | 0.010208 | | 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | 0.023117 | | 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | -0.011490 | | 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | -0.009143 | | 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | 0.011359 | | 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.009901 | | 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | 0.037713 | | 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.024254 | | 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | 0.011490 | | 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | 0.009143 | | 3 5 5 2 | 1 9 2 1 | 100 57 | 30718 | 0.008876 | | 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | -0.011359 | | 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | 0.009901 | | 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | -0.037713 | | 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | 0.024254 | | 8 2 2 5 | 1 1 1 2 | 49 100 | 35569 | -0.008876 | | 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | 0.010962 | | 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | -0.010962 | | 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.019086 | | 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | -0.014721 | | 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | -0.009949 | | 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.021656 | | 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | -0.014721 | | 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | 0.009198 | | 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | 0.009949 | | 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.019086 | | 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | 0.014721 | | 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.021656 | | 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | 0.014721 | | 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | -0.009198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.195037 Printed all double excitations greater than 0.008856 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.7710 % Double Excitation Contribution : 92.2290 % ||T1||/||T2|| : 0.2903 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 | | 0.274169 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.426932 | | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.731082 | | 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | 0.260478 | | 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | 0.260478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.055753 Printed all double excitations greater than 0.192072 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= 0.894747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.741005 20.163768 2 0.745203 20.277992 3 0.896842 24.404309 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= 0.896842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.741001 20.163665 2 0.745199 20.277887 3 0.896786 24.402793 Converged root to diff. 0.000056 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.415222753392570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1063 % Double Excitation Contribution : 4.8937 % ||T1||/||T2|| : 4.4084 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 | | 0.685944 | | 3 2 | 1 1 | 25 | | 0.685944 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.047313 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.045845 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.045845 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.047313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.195045 Printed all double excitations greater than 0.044243 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1336 % Double Excitation Contribution : 4.8664 % ||T1||/||T2|| : 4.4214 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 | | 0.686177 | | 3 2 | 1 1 | 25 | | -0.686177 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | 0.010125 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | -0.010125 | | 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | 0.014325 | | 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | 0.012401 | | 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | 0.013005 | | 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | 0.012287 | | 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | -0.014325 | | 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | -0.012401 | | 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | -0.012287 | | 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | -0.021905 | | 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | 0.017067 | | 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | -0.036486 | | 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | 0.022850 | | 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | 0.014325 | | 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | 0.012287 | | 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | 0.012401 | | 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | -0.013005 | | 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | 0.014325 | | 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | 0.012287 | | 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | 0.012401 | | 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | 0.015047 | | 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | 0.015047 | | 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | 0.015047 | | 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | -0.015047 | | 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | -0.029526 | | 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.012626 | | 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | 0.021905 | | 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | 0.036486 | | 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.017067 | | 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.022850 | | 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | 0.029526 | | 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | -0.012626 | | 4 1 1 1 | 8 13 3 2 | 24 40 | 15298 | 0.010180 | | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.041249 | | 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | 0.022764 | | 4 1 1 1 | 5 5 1 3 | 5 59 | 16609 | 0.010180 | | 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | -0.023082 | | 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | -0.034961 | | 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | -0.013692 | | 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | -0.023633 | | 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | 0.011963 | | 3 1 2 1 | 15 13 1 2 | 39 40 | 15313 | -0.010180 | | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.042765 | | 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | -0.014446 | | 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.019171 | | 2 1 3 1 | 10 4 1 3 | 49 58 | 16583 | 0.009157 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.042765 | | 2 1 3 1 | 7 5 1 3 | 46 59 | 16650 | -0.010173 | | 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.021576 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.042765 | | 4 2 1 2 | 8 14 2 1 | 16 95 | 19140 | 0.010173 | | 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.021576 | | 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.034961 | | 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | 0.013692 | | 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | 0.023633 | | 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.011963 | | 3 2 2 2 | 10 13 1 1 | 34 94 | 19088 | -0.009157 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.042765 | | 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | 0.014446 | | 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.019171 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.041249 | | 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.022764 | | 8 2 5 2 | 6 13 1 1 | 60 94 | 19114 | 0.010180 | | 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | 0.023082 | | 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | -0.011440 | | 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | -0.009121 | | 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | 0.011345 | | 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.009888 | | 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | 0.037424 | | 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.024121 | | 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | 0.011440 | | 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | 0.009121 | | 3 5 5 2 | 1 9 2 1 | 100 57 | 30718 | 0.008870 | | 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | -0.011345 | | 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | 0.009888 | | 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | -0.037424 | | 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | 0.024121 | | 8 2 2 5 | 1 1 1 2 | 49 100 | 35569 | -0.008870 | | 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | 0.010954 | | 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | -0.010954 | | 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.019042 | | 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | -0.014702 | | 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | -0.009893 | | 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.021595 | | 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | -0.014702 | | 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | 0.009187 | | 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | 0.009893 | | 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.019042 | | 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | 0.014702 | | 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.021595 | | 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | 0.014702 | | 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | -0.009187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.195073 Printed all double excitations greater than 0.008824 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.1328 % Double Excitation Contribution : 91.8672 % ||T1||/||T2|| : 0.2975 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 | | 0.280652 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.427389 | | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.728272 | | 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | 0.260190 | | 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | 0.260190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.057036 Printed all double excitations greater than 0.191695 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= 0.745199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.741366 20.173604 2 0.745570 20.287993 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= 0.745570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.741366 20.173588 2 0.745569 20.287976 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.566439508013204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1649 % Double Excitation Contribution : 4.8351 % ||T1||/||T2|| : 4.4364 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 | | 0.686152 | | 3 2 | 1 1 | 25 | | 0.686152 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.046945 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.045478 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.045478 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.046945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.195105 Printed all double excitations greater than 0.043978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1960 % Double Excitation Contribution : 4.8040 % ||T1||/||T2|| : 4.4515 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 | | 0.686402 | | 3 2 | 1 1 | 25 | | -0.686402 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | 0.010106 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | -0.010106 | | 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | 0.014286 | | 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | 0.012396 | | 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | 0.012922 | | 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | 0.012244 | | 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | -0.014286 | | 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | -0.012396 | | 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | -0.012244 | | 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | -0.021839 | | 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | 0.017033 | | 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | -0.036008 | | 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | 0.022632 | | 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | 0.014286 | | 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | 0.012244 | | 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | 0.012396 | | 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | -0.012922 | | 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | 0.014286 | | 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | 0.012244 | | 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | 0.012396 | | 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | 0.014984 | | 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | 0.014984 | | 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | 0.014984 | | 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | -0.014984 | | 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | -0.029208 | | 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.012530 | | 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | 0.021839 | | 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | 0.036008 | | 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.017033 | | 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.022632 | | 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | 0.029208 | | 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | -0.012530 | | 4 1 1 1 | 8 13 3 2 | 24 40 | 15298 | 0.010131 | | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.040834 | | 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | 0.022530 | | 4 1 1 1 | 5 5 1 3 | 5 59 | 16609 | 0.010131 | | 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | -0.023014 | | 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | -0.034654 | | 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | -0.013630 | | 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | -0.023548 | | 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | 0.011944 | | 3 1 2 1 | 15 13 1 2 | 39 40 | 15313 | -0.010131 | | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.042399 | | 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | -0.014416 | | 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.019106 | | 2 1 3 1 | 10 4 1 3 | 49 58 | 16583 | 0.009145 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.042399 | | 2 1 3 1 | 7 5 1 3 | 46 59 | 16650 | -0.010151 | | 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.021499 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.042399 | | 4 2 1 2 | 8 14 2 1 | 16 95 | 19140 | 0.010151 | | 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.021499 | | 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.034654 | | 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | 0.013630 | | 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | 0.023548 | | 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.011944 | | 3 2 2 2 | 10 13 1 1 | 34 94 | 19088 | -0.009145 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.042399 | | 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | 0.014416 | | 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.019106 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.040834 | | 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.022530 | | 8 2 5 2 | 6 13 1 1 | 60 94 | 19114 | 0.010131 | | 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | 0.023014 | | 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | -0.011343 | | 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | -0.009078 | | 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | 0.011321 | | 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.009870 | | 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | 0.036906 | | 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.023875 | | 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | 0.011343 | | 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | 0.009078 | | 3 5 5 2 | 1 9 2 1 | 100 57 | 30718 | 0.008857 | | 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | -0.011321 | | 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | 0.009870 | | 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | -0.036906 | | 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | 0.023875 | | 8 2 2 5 | 1 1 1 2 | 49 100 | 35569 | -0.008857 | | 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | 0.010939 | | 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | -0.010939 | | 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.018951 | | 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | -0.014668 | | 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | -0.009791 | | 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.021471 | | 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | -0.014668 | | 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | 0.009164 | | 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | 0.009791 | | 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.018951 | | 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | 0.014668 | | 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.021471 | | 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | 0.014668 | | 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | -0.009164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.195137 Printed all double excitations greater than 0.008767 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.741366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.741373 20.173778 Converged root to diff. -0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.570636228381446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1649 % Double Excitation Contribution : 4.8351 % ||T1||/||T2|| : 4.4364 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 | | 0.686152 | | 3 2 | 1 1 | 25 | | 0.686152 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.046945 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.045478 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.045478 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.046945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.195105 Printed all double excitations greater than 0.043978 ******************************************************************************* -------------------------- 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= 0.974484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7332950957 19.9539745876 2 0.7459775460 20.2990816159 3 0.8764820498 23.8502898090 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.578713844576370 @@ 4 2 -108.566031394261586 @@ 4 3 -108.435526890495211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5508 % Double Excitation Contribution (+/-): 0.3060 % / 1.1431 % ||T1||/||T2|| : 8.2465 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 | | 0.696995 | | 3 2 | 1 1 | 25 | | 0.696995 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | 0.004833 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | -0.004833 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006185 | | 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005428 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007282 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006233 | | 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.006147 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005091 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.010536 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.008385 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.016987 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.010844 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007282 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.006147 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006233 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006185 | | 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005428 | | 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.007928 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.008473 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.007928 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.010806 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.015224 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.006213 | | 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005548 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005091 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.010536 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.016987 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.008385 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.010844 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.010806 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.015224 | | 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005548 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.006213 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.014312 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.021641 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.010540 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.011470 | | 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.005243 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.009554 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.011815 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.013349 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.017976 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | 0.005723 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | -0.007167 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.007625 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.012002 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.006076 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.020181 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.007622 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.009785 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006692 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.018909 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.005031 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.010526 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.010674 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.018909 | | 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.005031 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010674 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.013349 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.017976 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.005723 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.007167 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.007625 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.012002 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006076 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006692 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.020181 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.007622 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.009785 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.014312 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.021641 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010540 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.011470 | | 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005243 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009554 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.011815 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.010526 | | 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.006418 | | 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.005707 | | 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | -0.004925 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.018252 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.011759 | | 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | -0.006418 | | 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.005707 | | 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | 0.004925 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.018252 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.011759 | | 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005346 | | 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.005346 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.006859 | | 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | 0.007404 | | 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.005777 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.011922 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.007680 | | 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.005614 | | 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | 0.005050 | | 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | -0.005777 | | 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.007404 | | 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.005614 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.006859 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.011922 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.007680 | | 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | 0.005050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198546 Printed all double excitations greater than 0.004815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4206 % Double Excitation Contribution (+/-): 0.3228 % / 1.2566 % ||T1||/||T2|| : 7.8939 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 | | 0.698007 | | 3 2 | 1 1 | 25 | | -0.698007 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | -0.006060 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | -0.005127 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | -0.005127 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.006372 | | 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | -0.005563 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.006372 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | 0.005563 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | -0.005597 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | 0.011198 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.008717 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | 0.018127 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.011628 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006372 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.005563 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006372 | | 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005563 | | 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | 0.008329 | | 4 1 2 2 | 2 9 1 1 | 47 54 | (-) 5983 | -0.005298 | | 4 1 2 2 | 1 10 1 1 | 46 55 | (-) 6094 | -0.005298 | | 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | 0.006089 | | 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | 0.006474 | | 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | -0.006089 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.011870 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.015853 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.006479 | | 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005606 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005597 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.011198 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.018127 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.008717 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.011628 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | 0.011870 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | 0.015853 | | 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | -0.005606 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.006479 | | 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | 0.005275 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | 0.014362 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.021940 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.010373 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.011439 | | 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | -0.005275 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.009549 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.011819 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.013310 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.018084 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005699 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.007177 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | -0.007588 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.012080 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006120 | | 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | -0.005275 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.022519 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.007776 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.010026 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006810 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | -0.020479 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.011912 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010731 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.020479 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010731 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.013310 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.018084 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.005699 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.007177 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.007588 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.012080 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006120 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006810 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.022519 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.007776 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.010026 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.014362 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.021940 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010373 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.011439 | | 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005275 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009549 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.011819 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.011912 | | 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | -0.006471 | | 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.005605 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.018611 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.012256 | | 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | -0.006471 | | 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | 0.005605 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | 0.018611 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.012256 | | 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005395 | | 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.005395 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.007991 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.006240 | | 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.007035 | | 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | 0.005288 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.013236 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | 0.009645 | | 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.005761 | | 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | -0.005288 | | 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.007035 | | 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.006240 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.007991 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.013236 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.009645 | | 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | 0.005761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198414 Printed all double excitations greater than 0.005027 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0130 % Double Excitation Contribution (+/-): 0.8495 % / 99.1375 % ||T1||/||T2|| : 0.0114 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 | | 0.007783 | | 3 2 | 1 1 | 25 | | -0.007783 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 97 97 | (-) 10849 | 0.440894 | | 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.751460 | | 7 6 1 1 | 2 1 3 3 | 34 33 | (-) 27916 | 0.279491 | | 7 6 1 1 | 1 2 3 3 | 33 34 | (-) 28029 | 0.279491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.002282 Printed all double excitations greater than 0.199987 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= 0.876482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.733528 19.960309 2 0.746225 20.305824 3 0.879448 23.930987 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= 0.879448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.733527 19.960286 2 0.746225 20.305802 3 0.879361 23.928623 Converged root to diff. 0.000087 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.432648190437689 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5645 % Double Excitation Contribution (+/-): 0.3031 % / 1.1324 % ||T1||/||T2|| : 8.2864 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 | | 0.697040 | | 3 2 | 1 1 | 25 | | 0.697040 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | 0.004827 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | -0.004827 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006173 | | 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005425 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007267 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006230 | | 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.006129 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005077 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.010511 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.008370 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.016832 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.010774 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007267 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.006129 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006230 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006173 | | 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005425 | | 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.007899 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.008437 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.007899 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.010703 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.015115 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.006177 | | 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005505 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005077 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.010511 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.016832 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.008370 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.010774 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.010703 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.015115 | | 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005505 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.006177 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.014193 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.021481 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.010451 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.011387 | | 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.005223 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.009533 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.011791 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.013241 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.017862 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | 0.005696 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | -0.007145 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.007601 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.011972 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.006068 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.020044 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.007611 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.009760 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006685 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.018779 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.005023 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.010501 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.010649 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.018779 | | 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.005023 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010649 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.013241 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.017862 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.005696 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.007145 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.007601 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.011972 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006068 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006685 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.020044 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.007611 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.009760 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.014193 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.021481 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010451 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.011387 | | 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005223 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009533 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.011791 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.010501 | | 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.006383 | | 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.005696 | | 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | -0.004915 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.018090 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.011684 | | 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | -0.006383 | | 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.005696 | | 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | 0.004915 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.018090 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.011684 | | 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005339 | | 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.005339 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.006828 | | 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | 0.007381 | | 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.005733 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.011881 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.007667 | | 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.005568 | | 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | 0.005042 | | 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | -0.005733 | | 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.007381 | | 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.005568 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.006828 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.011881 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.007667 | | 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | 0.005042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198559 Printed all double excitations greater than 0.004792 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4355 % Double Excitation Contribution (+/-): 0.3198 % / 1.2447 % ||T1||/||T2|| : 7.9322 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 | | 0.698059 | | 3 2 | 1 1 | 25 | | -0.698059 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | -0.006066 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | -0.005122 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | -0.005122 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.006361 | | 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | -0.005560 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.006361 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | 0.005560 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | -0.005583 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | 0.011170 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.008700 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | 0.017967 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.011558 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006361 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.005560 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006361 | | 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005560 | | 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | 0.008272 | | 4 1 2 2 | 2 9 1 1 | 47 54 | (-) 5983 | -0.005260 | | 4 1 2 2 | 1 10 1 1 | 46 55 | (-) 6094 | -0.005260 | | 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | 0.006080 | | 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | 0.006453 | | 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | -0.006080 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.011774 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.015740 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.006446 | | 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005561 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005583 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.011170 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.017967 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.008700 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.011558 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | 0.011774 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | 0.015740 | | 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | -0.005561 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.006446 | | 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | 0.005255 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | 0.014237 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.021773 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.010278 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.011349 | | 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | -0.005255 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.009527 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.011794 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.013195 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.017963 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005670 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.007153 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | -0.007563 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.012048 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006113 | | 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | -0.005255 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.022373 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.007765 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.009999 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006803 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | -0.020340 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.011880 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010705 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.020340 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010705 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.013195 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.017963 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.005670 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.007153 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.007563 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.012048 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006113 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006803 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.022373 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.007765 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.009999 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.014237 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.021773 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010278 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.011349 | | 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005255 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009527 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.011794 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.011880 | | 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | -0.006436 | | 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.005587 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.018435 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.012175 | | 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | -0.006436 | | 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | 0.005587 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | 0.018435 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.012175 | | 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005388 | | 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.005388 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.007959 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.006220 | | 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.007022 | | 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | 0.005252 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.013192 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | 0.009627 | | 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.005752 | | 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | -0.005252 | | 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.007022 | | 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.006220 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.007959 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.013192 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.009627 | | 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | 0.005752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198429 Printed all double excitations greater than 0.005003 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0119 % Double Excitation Contribution (+/-): 0.8479 % / 99.1402 % ||T1||/||T2|| : 0.0109 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 | | 0.007417 | | 3 2 | 1 1 | 25 | | -0.007417 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 97 97 | (-) 10849 | 0.442919 | | 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.749723 | | 7 6 1 1 | 2 1 3 3 | 34 33 | (-) 27916 | 0.279659 | | 7 6 1 1 | 1 2 3 3 | 33 34 | (-) 28029 | 0.279659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.002181 Printed all double excitations greater than 0.199988 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= 0.746225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.733820 19.968246 2 0.746542 20.314435 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= 0.746542 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.733819 19.968243 2 0.746542 20.314432 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 -108.565467271631945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5811 % Double Excitation Contribution (+/-): 0.2996 % / 1.1193 % ||T1||/||T2|| : 8.3353 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 | | 0.697093 | | 3 2 | 1 1 | 25 | | 0.697093 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | 0.004818 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | -0.004818 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006156 | | 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005423 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007249 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006226 | | 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.006109 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005059 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.010482 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.008353 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.016643 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.010687 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007249 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.006109 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006226 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006156 | | 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005423 | | 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.007864 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.008394 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.007864 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.010582 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.014979 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.006130 | | 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005451 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005059 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.010482 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.016643 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.008353 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.010687 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.010582 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.014979 | | 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005451 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.006130 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.014051 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.021290 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.010345 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.011288 | | 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.005201 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.009506 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.011761 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.013113 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.017727 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | 0.005665 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | -0.007118 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.007571 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.011933 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.006058 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.019883 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.007596 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.009730 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006676 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.018626 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.005013 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.010465 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.010616 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.018626 | | 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.005013 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010616 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.013113 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.017727 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.005665 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.007118 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.007571 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.011933 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006058 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006676 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.019883 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.007596 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.009730 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.014051 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.021290 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010345 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.011288 | | 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005201 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009506 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.011761 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.010465 | | 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.006336 | | 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.005685 | | 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | -0.004905 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.017890 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.011589 | | 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | -0.006336 | | 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.005685 | | 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | 0.004905 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.017890 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.011589 | | 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005331 | | 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.005331 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.006792 | | 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | 0.007362 | | 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.004777 | | 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.005679 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.011823 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.007647 | | 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.005513 | | 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | 0.005031 | | 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | -0.005679 | | 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.007362 | | 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004777 | | 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.005513 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.006792 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.011823 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.007647 | | 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | 0.005031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198576 Printed all double excitations greater than 0.004765 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4542 % Double Excitation Contribution (+/-): 0.3160 % / 1.2298 % ||T1||/||T2|| : 7.9808 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 | | 0.698124 | | 3 2 | 1 1 | 25 | | -0.698124 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | -0.006057 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | -0.005108 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | -0.005108 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.006344 | | 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | -0.005559 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.006344 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | 0.005559 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | -0.005562 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | 0.011141 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.008684 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | 0.017748 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.011457 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006344 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.005559 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006344 | | 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005559 | | 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | 0.008200 | | 4 1 2 2 | 2 9 1 1 | 47 54 | (-) 5983 | -0.005220 | | 4 1 2 2 | 1 10 1 1 | 46 55 | (-) 6094 | -0.005220 | | 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | 0.006069 | | 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | 0.006431 | | 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | -0.006069 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.011637 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.015573 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.006387 | | 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005500 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005562 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.011141 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.017748 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.008684 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.011457 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | 0.011637 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | 0.015573 | | 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | -0.005500 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.006387 | | 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | 0.005230 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | 0.014087 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.021578 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.010168 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.011246 | | 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | -0.005230 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.009497 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.011762 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.013063 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.017826 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005639 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.007128 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | -0.007531 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.012009 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006103 | | 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | -0.005230 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.022208 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.007749 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.009968 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006794 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | -0.020186 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.011841 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010673 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.020186 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010673 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.013063 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.017826 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.005639 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.007128 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.007531 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.012009 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006103 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006794 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.022208 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.007749 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.009968 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.014087 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.021578 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010168 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.011246 | | 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005230 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009497 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.011762 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.011841 | | 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | -0.006378 | | 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.005577 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.018201 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.012058 | | 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | -0.006378 | | 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | 0.005577 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | 0.018201 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.012058 | | 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005375 | | 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.005375 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.007919 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.006187 | | 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.007006 | | 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | 0.005201 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.013130 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | 0.009603 | | 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.005738 | | 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | -0.005201 | | 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.007006 | | 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.006187 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.007919 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.013130 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.009603 | | 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | 0.005738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198448 Printed all double excitations greater than 0.004973 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.733819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.733845 19.968932 Converged root to diff. -0.000025 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.578164165187331 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5823 % Double Excitation Contribution (+/-): 0.2993 % / 1.1184 % ||T1||/||T2|| : 8.3390 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 | | 0.697098 | | 3 2 | 1 1 | 25 | | 0.697098 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | 0.004819 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | -0.004819 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006154 | | 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005423 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007246 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006226 | | 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.006106 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005057 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.010478 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.008352 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.016633 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.010684 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007246 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.006106 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006226 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006154 | | 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005423 | | 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.007860 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.008389 | | 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.007860 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.010575 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.014969 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.006128 | | 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005447 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005057 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.010478 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.016633 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.008352 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.010684 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.010575 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.014969 | | 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005447 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.006128 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.014042 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.021277 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.010338 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.011281 | | 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.005199 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.009503 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.011758 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.013105 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.017718 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | 0.005661 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | -0.007114 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.007568 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.011931 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.006058 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.019869 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.007595 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.009727 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006673 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.018612 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.005012 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.010458 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.010612 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.018612 | | 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.005012 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010612 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.013105 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.017718 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.005661 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.007114 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.007568 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.011931 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006058 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006673 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.019869 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.007595 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.009727 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.014042 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.021277 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010338 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.011281 | | 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005199 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009503 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.011758 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.010458 | | 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.006332 | | 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.005683 | | 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | -0.004905 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.017878 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.011584 | | 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | -0.006332 | | 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.005683 | | 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | 0.004905 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.017878 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.011584 | | 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005333 | | 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.005333 | | 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.006789 | | 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | 0.007360 | | 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.004778 | | 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.005674 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.011817 | | 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.007646 | | 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.005510 | | 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | 0.005030 | | 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | -0.005674 | | 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.007360 | | 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004778 | | 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.005510 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.006789 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.011817 | | 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.007646 | | 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | 0.005030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198577 Printed all double excitations greater than 0.004763 ******************************************************************************* -------------------------- 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= 0.650578 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5564266458 15.1411392440 2 0.6059554427 16.4888863667 3 0.6462690230 17.5858746880 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.755582294430241 @@ 5 2 -108.706053497503206 @@ 5 3 -108.665739917243471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9362 % Double Excitation Contribution : 4.0638 % ||T1||/||T2|| : 4.8588 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 | | 0.658460 | | 6 2 | 2 1 | 86 | | -0.210647 | | 7 3 | 1 1 | 101 | | -0.658460 | | 7 3 | 2 1 | 102 | | 0.210647 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.066076 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.066076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.195894 Printed all double excitations greater than 0.040317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9470 % Double Excitation Contribution : 6.0530 % ||T1||/||T2|| : 3.9396 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 | | -0.383253 | | 5 1 | 1 3 | 57 | | 0.813881 | | 6 2 | 1 1 | 85 | | -0.229474 | | 7 3 | 1 1 | 101 | | -0.229474 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.078812 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.066970 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.053602 | | 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.049267 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.053602 | | 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.049267 | | 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | -0.051785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.193853 Printed all double excitations greater than 0.049206 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7091 % Double Excitation Contribution : 8.2909 % ||T1||/||T2|| : 3.3259 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 | | -0.714264 | | 5 1 | 1 3 | 57 | | -0.458824 | | 6 2 | 1 1 | 85 | | -0.273610 | | 7 3 | 1 1 | 101 | | -0.273610 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | -0.063086 | | 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | -0.078124 | | 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | 0.063562 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | -0.063086 | | 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | -0.078124 | | 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | 0.063562 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.089686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.191530 Printed all double excitations greater than 0.057588 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= 0.646269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556437 15.141430 2 0.605957 16.488936 3 0.646276 17.586067 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.665732838829172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9362 % Double Excitation Contribution : 4.0638 % ||T1||/||T2|| : 4.8588 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 | | 0.658460 | | 6 2 | 2 1 | 86 | | -0.210647 | | 7 3 | 1 1 | 101 | | -0.658460 | | 7 3 | 2 1 | 102 | | 0.210647 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.066076 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.066076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.195894 Printed all double excitations greater than 0.040317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9470 % Double Excitation Contribution : 6.0530 % ||T1||/||T2|| : 3.9396 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 | | -0.383207 | | 5 1 | 1 3 | 57 | | 0.813910 | | 6 2 | 1 1 | 85 | | -0.229459 | | 7 3 | 1 1 | 101 | | -0.229459 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.078811 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.066970 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.053604 | | 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.049269 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.053604 | | 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.049269 | | 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | -0.051785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.193853 Printed all double excitations greater than 0.049206 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7122 % Double Excitation Contribution : 8.2878 % ||T1||/||T2|| : 3.3265 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 | | -0.714305 | | 5 1 | 1 3 | 57 | | -0.458796 | | 6 2 | 1 1 | 85 | | -0.273611 | | 7 3 | 1 1 | 101 | | -0.273611 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | -0.063067 | | 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | -0.078106 | | 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | 0.063552 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | -0.063067 | | 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | -0.078106 | | 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | 0.063552 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.089657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.191533 Printed all double excitations greater than 0.057577 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= 0.605957 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556547 15.144424 2 0.606005 16.490230 Converged root to diff. -0.000048 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.706004135422404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9462 % Double Excitation Contribution : 4.0538 % ||T1||/||T2|| : 4.8650 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 | | 0.658500 | | 6 2 | 2 1 | 86 | | -0.210638 | | 7 3 | 1 1 | 101 | | -0.658500 | | 7 3 | 2 1 | 102 | | 0.210638 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.065881 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.065881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.195904 Printed all double excitations greater than 0.040268 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9665 % Double Excitation Contribution : 6.0335 % ||T1||/||T2|| : 3.9464 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 | | -0.383242 | | 5 1 | 1 3 | 57 | | 0.814076 | | 6 2 | 1 1 | 85 | | -0.229361 | | 7 3 | 1 1 | 101 | | -0.229361 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.078603 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.066819 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.053488 | | 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.049211 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.053488 | | 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.049211 | | 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | -0.051684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.193873 Printed all double excitations greater than 0.049126 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.556547 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556678 15.147991 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.556678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556678 15.147983 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.755330793855691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9572 % Double Excitation Contribution : 4.0428 % ||T1||/||T2|| : 4.8719 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 | | 0.658537 | | 6 2 | 2 1 | 86 | | -0.210652 | | 7 3 | 1 1 | 101 | | -0.658537 | | 7 3 | 2 1 | 102 | | 0.210652 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.065670 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.065670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.195915 Printed all double excitations greater than 0.040214 ******************************************************************************* -------------------------- 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= 0.587927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4719557686 12.8425697504 2 0.5123269738 13.9411261240 3 0.5846878511 15.9101657596 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.840053171615793 @@ 5 2 -108.799681966494845 @@ 5 3 -108.727321089135017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3186 % Double Excitation Contribution (+/-): 0.1682 % / 0.5133 % ||T1||/||T2|| : 12.0726 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 | | 0.638882 | | 6 2 | 2 1 | 86 | | -0.276654 | | 7 3 | 1 1 | 101 | | 0.638882 | | 7 3 | 2 1 | 102 | | -0.276654 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.003622 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.003622 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007320 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008943 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006322 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004937 | | 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | 0.003542 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.005508 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003504 | | 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | -0.003672 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.004602 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.003677 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.006069 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | -0.004656 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | 0.003519 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | -0.003737 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011619 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.008171 | | 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | 0.003453 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003504 | | 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.003672 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004937 | | 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.003542 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.005508 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.004602 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.003677 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.006069 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.004656 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | 0.003519 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.003737 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.008171 | | 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | 0.003453 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005228 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008943 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.008194 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006322 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005238 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011619 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007320 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.003842 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | -0.003596 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.004822 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.004036 | | 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.003570 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.004036 | | 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.003570 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003659 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008205 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.006037 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008205 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.006037 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.004219 | | 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.004219 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008691 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003606 | | 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | 0.003903 | | 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | 0.004023 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005094 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.005639 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003525 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003597 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003356 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008691 | | 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | 0.003606 | | 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | -0.004023 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.003597 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.005368 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004215 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004576 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.007261 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004699 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.008766 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.004489 | | 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003865 | | 2 1 5 2 | 9 7 2 1 | 108 52 | (+) 34312 | 0.003425 | | 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.004531 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005572 | | 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | -0.003439 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006056 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003441 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.008766 | | 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.004489 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.005572 | | 5 4 2 3 | 10 5 1 1 | 58 77 | (-) 37112 | -0.003439 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004068 | | 6 6 1 5 | 5 7 1 2 | 5 103 | (-) 40023 | 0.003358 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003659 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008205 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.006037 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008205 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.006037 | | 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.004219 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.004219 | | 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | 0.003903 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005094 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.005639 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.003525 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003597 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008691 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003606 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003356 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008691 | | 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | -0.003606 | | 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | 0.004023 | | 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | 0.004023 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.008766 | | 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.004489 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.005572 | | 3 4 5 2 | 15 4 2 1 | 114 49 | (-) 46744 | -0.003439 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006056 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003441 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.003597 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.005368 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004215 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004576 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.007261 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004699 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008766 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.004489 | | 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003865 | | 3 1 5 3 | 8 7 1 1 | 92 60 | (+) 47976 | 0.003425 | | 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004531 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005572 | | 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | 0.003439 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004068 | | 7 7 1 5 | 5 7 1 2 | 5 103 | (-) 52791 | 0.003358 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003504 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003504 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005228 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.008194 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005238 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.003842 | | 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003596 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.004822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199317 Printed all double excitations greater than 0.003302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2793 % Double Excitation Contribution (+/-): 0.1379 % / 0.5829 % ||T1||/||T2|| : 11.7366 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 | | -0.653634 | | 6 2 | 2 1 | 86 | | 0.253256 | | 7 3 | 1 1 | 101 | | 0.653634 | | 7 3 | 2 1 | 102 | | -0.253256 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.007465 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.005977 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.010439 | | 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.006613 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.005351 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.005883 | | 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.003955 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.005615 | | 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.004328 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006102 | | 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | 0.003866 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004197 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004171 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003834 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003522 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004058 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003407 | | 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003875 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.004052 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | 0.004272 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | -0.007030 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.004931 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.003955 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.004418 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.012105 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.004063 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.006362 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003407 | | 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.003875 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | -0.005351 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.005883 | | 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.003955 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004197 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.004052 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.004272 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.007030 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.004931 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | 0.003955 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.004418 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.004063 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.006362 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004171 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003522 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004058 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.007059 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.005977 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.010439 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.006345 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.006613 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.012105 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007465 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.005615 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003525 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.004328 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006102 | | 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | -0.003866 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003834 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.003731 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.008354 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.006326 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.004602 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.004564 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.004117 | | 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | -0.004063 | | 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.003677 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004987 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.005832 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003793 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | -0.003740 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.003956 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.003469 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.008580 | | 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | -0.003642 | | 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | 0.003659 | | 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.004093 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | 0.003757 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.006688 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004985 | | 8 1 3 2 | 7 7 1 1 | 83 52 | (-) 34287 | -0.003627 | | 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.003500 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.005082 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.007706 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004856 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.008596 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.004401 | | 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003807 | | 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.004720 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005532 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004057 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003731 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.004602 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004564 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008354 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.006326 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.004117 | | 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | 0.004063 | | 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | -0.003677 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004987 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.005832 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.003793 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003740 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003956 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003469 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008580 | | 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | -0.003642 | | 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.003659 | | 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | 0.004093 | | 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.003500 | | 7 1 1 3 | 8 7 3 1 | 40 60 | (-) 47924 | 0.003627 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.003757 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.006688 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004985 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.005082 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.007706 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004856 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008596 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.004401 | | 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003807 | | 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004720 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005532 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004057 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003860 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.004613 | | 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.004136 | | 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | -0.005901 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.003472 | | 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.005112 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.003499 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.005517 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.003827 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.003860 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.004613 | | 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.004136 | | 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | 0.005901 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.007059 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.003472 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.006345 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.005112 | | 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003525 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.003499 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.005517 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.003827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199278 Printed all double excitations greater than 0.003396 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5307 % Double Excitation Contribution (+/-): 0.2937 % / 1.1756 % ||T1||/||T2|| : 8.1889 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 | | -0.451599 | | 5 1 | 1 3 | 57 | | 0.847008 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.026721 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.031107 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.031107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.198525 Printed all double excitations greater than 0.024243 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= 0.584688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.471958 12.842628 2 0.512330 13.941217 3 0.584684 15.910066 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.727324762753241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3186 % Double Excitation Contribution (+/-): 0.1682 % / 0.5133 % ||T1||/||T2|| : 12.0726 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 | | 0.638881 | | 6 2 | 2 1 | 86 | | -0.276654 | | 7 3 | 1 1 | 101 | | 0.638881 | | 7 3 | 2 1 | 102 | | -0.276654 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.003622 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.003622 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007320 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008943 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006322 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004937 | | 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | 0.003542 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.005508 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003504 | | 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | -0.003672 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.004602 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.003677 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.006069 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | -0.004656 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | 0.003519 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | -0.003737 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011619 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.008171 | | 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | 0.003453 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003504 | | 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.003672 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004937 | | 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.003542 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.005508 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.004602 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.003677 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.006069 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.004656 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | 0.003519 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.003737 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.008171 | | 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | 0.003453 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005228 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008943 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.008194 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006322 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005238 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011619 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007320 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.003842 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | -0.003596 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.004822 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.004036 | | 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.003571 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.004036 | | 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.003571 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003659 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008205 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.006037 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008205 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.006037 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.004219 | | 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.004219 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008691 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003606 | | 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | 0.003903 | | 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | 0.004023 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005094 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.005639 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003525 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003597 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003356 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008691 | | 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | 0.003606 | | 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | -0.004023 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.003597 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.005368 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004215 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004576 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.007261 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004699 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.008766 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.004489 | | 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003865 | | 2 1 5 2 | 9 7 2 1 | 108 52 | (+) 34312 | 0.003425 | | 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.004531 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005572 | | 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | -0.003439 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006056 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003441 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.008766 | | 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.004489 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.005572 | | 5 4 2 3 | 10 5 1 1 | 58 77 | (-) 37112 | -0.003439 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004068 | | 6 6 1 5 | 5 7 1 2 | 5 103 | (-) 40023 | 0.003358 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003659 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008205 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.006037 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008205 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.006037 | | 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.004219 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.004219 | | 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | 0.003903 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005094 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.005639 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.003525 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003597 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008691 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003606 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003356 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008691 | | 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | -0.003606 | | 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | 0.004023 | | 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | 0.004023 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.008766 | | 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.004489 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.005572 | | 3 4 5 2 | 15 4 2 1 | 114 49 | (-) 46744 | -0.003439 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006056 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003441 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.003597 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.005368 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004215 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004576 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.007261 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004699 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008766 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.004489 | | 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003865 | | 3 1 5 3 | 8 7 1 1 | 92 60 | (+) 47976 | 0.003425 | | 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004531 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005572 | | 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | 0.003439 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004068 | | 7 7 1 5 | 5 7 1 2 | 5 103 | (-) 52791 | 0.003358 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003504 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003504 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005228 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.008194 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005238 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.003842 | | 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003596 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.004822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199317 Printed all double excitations greater than 0.003302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2793 % Double Excitation Contribution (+/-): 0.1379 % / 0.5829 % ||T1||/||T2|| : 11.7366 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 | | -0.653634 | | 6 2 | 2 1 | 86 | | 0.253256 | | 7 3 | 1 1 | 101 | | 0.653634 | | 7 3 | 2 1 | 102 | | -0.253256 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.007465 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.005977 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.010439 | | 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.006613 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.005351 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.005883 | | 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.003955 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.005615 | | 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.004328 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006102 | | 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | 0.003866 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004197 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004171 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003834 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003522 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004058 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003407 | | 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003875 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.004052 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | 0.004272 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | -0.007030 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.004931 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.003955 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.004418 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.012105 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.004063 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.006362 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003407 | | 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.003875 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | -0.005351 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.005883 | | 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.003955 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004197 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.004052 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.004272 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.007030 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.004931 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | 0.003955 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.004418 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.004063 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.006362 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004171 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003522 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004058 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.007059 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.005977 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.010439 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.006345 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.006613 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.012105 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007465 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.005615 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003525 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.004328 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006102 | | 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | -0.003866 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003834 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.003731 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.008354 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.006326 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.004602 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.004564 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.004117 | | 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | -0.004063 | | 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.003677 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004987 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.005832 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003793 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | -0.003740 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.003956 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.003469 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.008580 | | 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | -0.003642 | | 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | 0.003659 | | 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.004093 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | 0.003757 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.006688 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004985 | | 8 1 3 2 | 7 7 1 1 | 83 52 | (-) 34287 | -0.003627 | | 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.003500 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.005082 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.007706 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004856 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.008596 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.004401 | | 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003807 | | 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.004720 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005532 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004057 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003731 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.004602 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004564 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008354 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.006326 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.004117 | | 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | 0.004063 | | 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | -0.003677 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004987 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.005832 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.003793 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003740 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003956 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003469 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008580 | | 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | -0.003642 | | 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.003659 | | 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | 0.004093 | | 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.003500 | | 7 1 1 3 | 8 7 3 1 | 40 60 | (-) 47924 | 0.003627 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.003757 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.006688 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004985 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.005082 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.007706 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004856 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008596 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.004401 | | 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003807 | | 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004720 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005532 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004057 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003860 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.004613 | | 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.004136 | | 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | -0.005901 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.003472 | | 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.005112 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.003499 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.005517 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.003827 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.003860 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.004613 | | 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.004136 | | 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | 0.005901 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.007059 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.003472 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.006345 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.005112 | | 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003525 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.003499 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.005517 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.003827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199278 Printed all double excitations greater than 0.003396 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5307 % Double Excitation Contribution (+/-): 0.2937 % / 1.1756 % ||T1||/||T2|| : 8.1889 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 | | -0.451599 | | 5 1 | 1 3 | 57 | | 0.847008 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.026721 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.031107 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.031107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.198525 Printed all double excitations greater than 0.024243 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= 0.512330 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472050 12.845131 2 0.512448 13.944426 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= 0.512448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472050 12.845129 2 0.512448 13.944422 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.799560827931401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3201 % Double Excitation Contribution (+/-): 0.1678 % / 0.5122 % ||T1||/||T2|| : 12.0860 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 | | 0.638884 | | 6 2 | 2 1 | 86 | | -0.276646 | | 7 3 | 1 1 | 101 | | 0.638884 | | 7 3 | 2 1 | 102 | | -0.276646 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.003612 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.003612 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007311 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008913 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006312 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004930 | | 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | 0.003540 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.005496 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003500 | | 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | -0.003667 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.004580 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.003661 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.006047 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | -0.004649 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | 0.003513 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | -0.003732 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011587 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.008152 | | 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | 0.003451 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003500 | | 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.003667 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004930 | | 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.003540 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.005496 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.004580 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.003661 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.006047 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.004649 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | 0.003513 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.003732 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.008152 | | 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | 0.003451 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005204 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008913 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.008184 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006312 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005239 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011587 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007311 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.003828 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | -0.003594 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.004817 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.004028 | | 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.003570 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.004028 | | 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.003570 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003658 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008196 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.006035 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008196 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.006035 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.004216 | | 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.004216 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008680 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003606 | | 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | 0.003894 | | 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | 0.004021 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005087 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.005633 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003521 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003596 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003351 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008680 | | 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | 0.003606 | | 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | -0.004021 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.003582 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.005361 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004211 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004568 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.007254 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004696 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.008757 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.004487 | | 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003860 | | 2 1 5 2 | 9 7 2 1 | 108 52 | (+) 34312 | 0.003422 | | 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.004529 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005571 | | 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | -0.003438 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006048 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003439 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.008757 | | 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.004487 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.005571 | | 5 4 2 3 | 10 5 1 1 | 58 77 | (-) 37112 | -0.003438 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004064 | | 6 6 1 5 | 5 7 1 2 | 5 103 | (-) 40023 | 0.003358 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003658 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008196 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.006035 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008196 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.006035 | | 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.004216 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.004216 | | 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | 0.003894 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005087 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.005633 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.003521 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003596 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008680 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003606 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003351 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008680 | | 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | -0.003606 | | 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | 0.004021 | | 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | 0.004021 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.008757 | | 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.004487 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.005571 | | 3 4 5 2 | 15 4 2 1 | 114 49 | (-) 46744 | -0.003438 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006048 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003439 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.003582 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.005361 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004211 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004568 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.007254 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004696 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008757 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.004487 | | 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003860 | | 3 1 5 3 | 8 7 1 1 | 92 60 | (+) 47976 | 0.003422 | | 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004529 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005571 | | 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | 0.003438 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004064 | | 7 7 1 5 | 5 7 1 2 | 5 103 | (-) 52791 | 0.003358 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003500 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003500 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005204 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.008184 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005239 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.003828 | | 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003594 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.004817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199319 Printed all double excitations greater than 0.003298 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2809 % Double Excitation Contribution (+/-): 0.1375 % / 0.5817 % ||T1||/||T2|| : 11.7496 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 | | -0.653647 | | 6 2 | 2 1 | 86 | | 0.253235 | | 7 3 | 1 1 | 101 | | 0.653647 | | 7 3 | 2 1 | 102 | | -0.253235 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.007456 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.005947 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.010429 | | 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.006616 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.005334 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.005876 | | 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.003953 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.005601 | | 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.004328 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006098 | | 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | 0.003864 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004186 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004167 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003831 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003519 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004055 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003402 | | 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003870 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.004034 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | 0.004252 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | -0.007006 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.004924 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.003949 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.004413 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.012071 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.004051 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.006345 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003402 | | 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.003870 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | -0.005334 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.005876 | | 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.003953 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004186 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.004034 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.004252 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.007006 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.004924 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | 0.003949 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.004413 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.004051 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.006345 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004167 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003519 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004055 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.007032 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.005947 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.010429 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.006334 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.006616 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.012071 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007456 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.005601 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003522 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.004328 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006098 | | 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | -0.003864 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003831 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.003731 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.008346 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.006324 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.004596 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.004563 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.004116 | | 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | -0.004052 | | 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.003669 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004981 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.005826 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003789 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | -0.003739 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.003949 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.003461 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.008568 | | 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | -0.003642 | | 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | 0.003653 | | 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.004090 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | 0.003741 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.006674 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004978 | | 8 1 3 2 | 7 7 1 1 | 83 52 | (-) 34287 | -0.003624 | | 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.003497 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.005073 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.007698 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004852 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.008588 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.004399 | | 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003804 | | 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.004717 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005530 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004053 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003731 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.004596 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004563 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008346 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.006324 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.004116 | | 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | 0.004052 | | 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | -0.003669 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004981 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.005826 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.003789 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003739 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003949 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003461 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008568 | | 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | -0.003642 | | 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.003653 | | 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | 0.004090 | | 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.003497 | | 7 1 1 3 | 8 7 3 1 | 40 60 | (-) 47924 | 0.003624 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.003741 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.006674 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004978 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.005073 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.007698 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004852 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008588 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.004399 | | 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003804 | | 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004717 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005530 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004053 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003856 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.004609 | | 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.004135 | | 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | -0.005892 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.003466 | | 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.005111 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.003495 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.005512 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.003827 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.003856 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.004609 | | 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.004135 | | 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | 0.005892 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.007032 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.003466 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.006334 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.005111 | | 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003522 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.003495 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.005512 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.003827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199280 Printed all double excitations greater than 0.003392 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.472050 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472106 12.846646 Converged root to diff. -0.000056 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.839903370596403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3213 % Double Excitation Contribution (+/-): 0.1675 % / 0.5112 % ||T1||/||T2|| : 12.0972 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 | | 0.638860 | | 6 2 | 2 1 | 86 | | -0.276684 | | 7 3 | 1 1 | 101 | | 0.638860 | | 7 3 | 2 1 | 102 | | -0.276684 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.003607 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.003607 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007304 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008886 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006304 | | 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004924 | | 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | 0.003538 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.005488 | | 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003498 | | 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | -0.003666 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.004562 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.003644 | | 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.006025 | | 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | -0.004641 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | 0.003509 | | 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | -0.003730 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011558 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.008137 | | 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | 0.003449 | | 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003498 | | 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.003666 | | 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004924 | | 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.003538 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.005488 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.004562 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.003644 | | 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.006025 | | 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.004641 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | 0.003509 | | 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.003730 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.008137 | | 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | 0.003449 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005180 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008886 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.008178 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006304 | | 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005241 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011558 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007304 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.003823 | | 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | -0.003592 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.004814 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.004024 | | 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.003570 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.004024 | | 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.003570 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003658 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008189 | | 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.006033 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008189 | | 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.006033 | | 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.004213 | | 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.004213 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008667 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003605 | | 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | 0.003884 | | 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | 0.004017 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005080 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.005627 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003518 | | 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003595 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003343 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008667 | | 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | 0.003605 | | 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | -0.004017 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.003567 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.005349 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004204 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004560 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.007245 | | 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004692 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.008749 | | 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.004484 | | 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003856 | | 2 1 5 2 | 9 7 2 1 | 108 52 | (+) 34312 | 0.003420 | | 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.004525 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005569 | | 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | -0.003438 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006045 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003439 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.008749 | | 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.004484 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.005569 | | 5 4 2 3 | 10 5 1 1 | 58 77 | (-) 37112 | -0.003438 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004062 | | 6 6 1 5 | 5 7 1 2 | 5 103 | (-) 40023 | 0.003358 | | 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003658 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008189 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.006033 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008189 | | 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.006033 | | 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.004213 | | 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.004213 | | 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | 0.003884 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005080 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.005627 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.003518 | | 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003595 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008667 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003605 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003343 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008667 | | 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | -0.003605 | | 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | 0.004017 | | 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | 0.004017 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.008749 | | 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.004484 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.005569 | | 3 4 5 2 | 15 4 2 1 | 114 49 | (-) 46744 | -0.003438 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006045 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003439 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.003567 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.005349 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004204 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004560 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.007245 | | 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004692 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008749 | | 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.004484 | | 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003856 | | 3 1 5 3 | 8 7 1 1 | 92 60 | (+) 47976 | 0.003420 | | 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004525 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005569 | | 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | 0.003438 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004062 | | 7 7 1 5 | 5 7 1 2 | 5 103 | (-) 52791 | 0.003358 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003498 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003498 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005180 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.008178 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005241 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.003823 | | 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003592 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.004814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199320 Printed all double excitations greater than 0.003295 ******************************************************************************* -------------------------- 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= 0.748153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4665888943 12.6965296701 2 0.6948662855 18.9082734699 3 0.7403383479 20.1456312314 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.845420045978003 @@ 6 2 -108.617142654726820 @@ 6 3 -108.571670592301672 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2643 % Double Excitation Contribution : 6.7357 % ||T1||/||T2|| : 3.7211 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 | | 0.922232 | | 6 1 | 2 3 | 34 | | -0.268421 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.082045 | | 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.055905 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.070287 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.126558 | | 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | -0.053640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.193147 Printed all double excitations greater than 0.051906 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2508 % Double Excitation Contribution : 7.7492 % ||T1||/||T2|| : 3.4503 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 | | 0.947979 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.066850 | | 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.097765 | | 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.094483 | | 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.067844 | | 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.059053 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.074765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.192095 Printed all double excitations greater than 0.055675 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6407 % Double Excitation Contribution : 5.3593 % ||T1||/||T2|| : 4.2023 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 | | 0.963424 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051943 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.052527 | | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.063823 | | 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.056582 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.070101 | | 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.047425 | | 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.056134 | | 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.049959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.194567 Printed all double excitations greater than 0.046300 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= 0.740338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.466596 12.696732 2 0.694872 18.908424 3 0.740359 20.146198 Converged root to diff. -0.000021 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.571649751761228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2673 % Double Excitation Contribution : 6.7327 % ||T1||/||T2|| : 3.7219 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 | | 0.922249 | | 6 1 | 2 3 | 34 | | -0.268418 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.082017 | | 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.055894 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.070276 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.126527 | | 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | -0.053633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.193150 Printed all double excitations greater than 0.051895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2557 % Double Excitation Contribution : 7.7443 % ||T1||/||T2|| : 3.4515 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 | | 0.948008 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.066836 | | 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.097725 | | 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.094443 | | 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.067829 | | 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.059013 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.074721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.192100 Printed all double excitations greater than 0.055657 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6441 % Double Excitation Contribution : 5.3559 % ||T1||/||T2|| : 4.2037 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 | | 0.963440 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051922 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.052505 | | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.063792 | | 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.056553 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.070071 | | 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.047415 | | 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.056104 | | 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.049933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.194570 Printed all double excitations greater than 0.046286 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= 0.694872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.466630 12.697653 2 0.694893 18.909013 Converged root to diff. -0.000022 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.617115465934205 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2884 % Double Excitation Contribution : 6.7116 % ||T1||/||T2|| : 3.7282 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 | | 0.922362 | | 6 1 | 2 3 | 34 | | -0.268418 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.081819 | | 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.055815 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.070186 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.126260 | | 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | -0.053551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.193172 Printed all double excitations greater than 0.051813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2894 % Double Excitation Contribution : 7.7106 % ||T1||/||T2|| : 3.4596 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 | | 0.948194 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.066730 | | 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.097414 | | 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.094159 | | 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.067713 | | 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.058826 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.074439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.192135 Printed all double excitations greater than 0.055536 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.466630 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.466809 12.702515 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.466809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.466809 12.702513 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.845200145456147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3832 % Double Excitation Contribution : 6.6168 % ||T1||/||T2|| : 3.7567 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 | | 0.922871 | | 6 1 | 2 3 | 34 | | -0.268408 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.080966 | | 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.055453 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.069761 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.125074 | | 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | -0.053186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.193270 Printed all double excitations greater than 0.051446 ******************************************************************************* -------------------------- 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= 0.742487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4146652958 11.2836166820 2 0.6866222134 18.6839408571 3 0.7353752216 20.0105776928 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.897343644470823 @@ 6 2 -108.625386726805033 @@ 6 3 -108.576633718673520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5764 % Double Excitation Contribution (+/-): 0.2781 % / 1.1455 % ||T1||/||T2|| : 8.3213 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 | | 0.932762 | | 6 1 | 2 3 | 34 | | -0.327265 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.044447 | | 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.030151 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.024125 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.024374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198571 Printed all double excitations greater than 0.023863 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8227 % Double Excitation Contribution (+/-): 0.3063 % / 1.8710 % ||T1||/||T2|| : 6.7029 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 | | 0.949391 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | -0.032131 | | 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.047300 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.047560 | | 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | -0.033002 | | 5 1 2 1 | 20 21 1 2 | 68 48 | (-) 24466 | 0.031980 | | 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.041130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.197811 Printed all double excitations greater than 0.029511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2252 % Double Excitation Contribution (+/-): 0.3987 % / 1.3761 % ||T1||/||T2|| : 7.4393 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 | | 0.963426 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.031026 | | 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.032608 | | 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.028283 | | 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | 0.028871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.198217 Printed all double excitations greater than 0.026645 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= 0.735375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414660 11.283485 2 0.686606 18.683490 3 0.735373 20.010514 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.576636066700516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5764 % Double Excitation Contribution (+/-): 0.2781 % / 1.1455 % ||T1||/||T2|| : 8.3213 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 | | 0.932763 | | 6 1 | 2 3 | 34 | | -0.327263 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.044447 | | 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.030151 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.024125 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.024374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198571 Printed all double excitations greater than 0.023863 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8227 % Double Excitation Contribution (+/-): 0.3063 % / 1.8710 % ||T1||/||T2|| : 6.7029 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 | | 0.949405 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | -0.032132 | | 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.047300 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.047560 | | 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | -0.033002 | | 5 1 2 1 | 20 21 1 2 | 68 48 | (-) 24466 | 0.031981 | | 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.041131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.197811 Printed all double excitations greater than 0.029511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2252 % Double Excitation Contribution (+/-): 0.3987 % / 1.3761 % ||T1||/||T2|| : 7.4394 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 | | 0.963438 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.031026 | | 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.032608 | | 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.028283 | | 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | 0.028871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.198217 Printed all double excitations greater than 0.026644 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= 0.686606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414713 11.284926 2 0.686642 18.684476 Converged root to diff. -0.000036 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.625367063939123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5810 % Double Excitation Contribution (+/-): 0.2773 % / 1.1417 % ||T1||/||T2|| : 8.3349 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 | | 0.932803 | | 6 1 | 2 3 | 34 | | -0.327221 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.044340 | | 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.030106 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.024071 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.024311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198576 Printed all double excitations greater than 0.023825 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8335 % Double Excitation Contribution (+/-): 0.3047 % / 1.8618 % ||T1||/||T2|| : 6.7199 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 | | 0.949493 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | -0.032076 | | 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.047137 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.047403 | | 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | -0.032942 | | 5 1 2 1 | 20 21 1 2 | 68 48 | (-) 24466 | 0.031872 | | 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.040960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.197822 Printed all double excitations greater than 0.029438 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.414713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414955 11.291490 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.414955 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414955 11.291493 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.897054185564429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6016 % Double Excitation Contribution (+/-): 0.2737 % / 1.1247 % ||T1||/||T2|| : 8.3972 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 | | 0.932971 | | 6 1 | 2 3 | 34 | | -0.327062 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.043843 | | 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.029887 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.023834 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.024019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198597 Printed all double excitations greater than 0.023650 ******************************************************************************* -------------------------- 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= 0.748153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4665888943 12.6965296701 2 0.6948662855 18.9082734699 3 0.7403383479 20.1456312314 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.845420045978017 @@ 7 2 -108.617142654726479 @@ 7 3 -108.571670592301757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2643 % Double Excitation Contribution : 6.7357 % ||T1||/||T2|| : 3.7211 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 | | 0.922232 | | 7 1 | 2 3 | 34 | | -0.268421 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.126558 | | 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | -0.053640 | | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.070287 | | 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.055905 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.082045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.193147 Printed all double excitations greater than 0.051906 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2508 % Double Excitation Contribution : 7.7492 % ||T1||/||T2|| : 3.4503 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 | | 0.947979 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.067844 | | 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.094483 | | 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.097765 | | 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.066850 | | 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.059053 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.074765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.192095 Printed all double excitations greater than 0.055675 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6407 % Double Excitation Contribution : 5.3593 % ||T1||/||T2|| : 4.2023 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 | | 0.963424 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051943 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.052527 | | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.070101 | | 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.047425 | | 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.056134 | | 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.049959 | | 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.056582 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.063823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.194567 Printed all double excitations greater than 0.046300 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= 0.740338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.466596 12.696732 2 0.694872 18.908424 3 0.740359 20.146198 Converged root to diff. -0.000021 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.571649751761214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2673 % Double Excitation Contribution : 6.7327 % ||T1||/||T2|| : 3.7219 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 | | 0.922249 | | 7 1 | 2 3 | 34 | | -0.268418 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.126527 | | 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | -0.053633 | | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.070276 | | 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.055894 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.082017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.193150 Printed all double excitations greater than 0.051895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2557 % Double Excitation Contribution : 7.7443 % ||T1||/||T2|| : 3.4515 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 | | 0.948008 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.067829 | | 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.094443 | | 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.097725 | | 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.066836 | | 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.059013 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.074721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.192100 Printed all double excitations greater than 0.055657 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6441 % Double Excitation Contribution : 5.3559 % ||T1||/||T2|| : 4.2037 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 | | 0.963440 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051922 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.052505 | | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.070071 | | 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.047415 | | 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.056104 | | 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.049933 | | 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.056553 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.063792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.194570 Printed all double excitations greater than 0.046286 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= 0.694872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.466630 12.697653 2 0.694893 18.909013 Converged root to diff. -0.000022 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.617115465933878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2884 % Double Excitation Contribution : 6.7116 % ||T1||/||T2|| : 3.7282 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 | | 0.922362 | | 7 1 | 2 3 | 34 | | -0.268418 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.126260 | | 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | -0.053551 | | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.070186 | | 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.055815 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.081819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.193172 Printed all double excitations greater than 0.051813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2894 % Double Excitation Contribution : 7.7106 % ||T1||/||T2|| : 3.4596 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 | | 0.948194 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.067713 | | 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.094159 | | 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.097414 | | 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.066730 | | 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.058826 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.074439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.192135 Printed all double excitations greater than 0.055536 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.466630 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.466809 12.702515 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.466809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.466809 12.702513 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.845200145456147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3832 % Double Excitation Contribution : 6.6168 % ||T1||/||T2|| : 3.7567 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 | | 0.922871 | | 7 1 | 2 3 | 34 | | -0.268408 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.125074 | | 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | -0.053186 | | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.069761 | | 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.055453 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.080966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.193270 Printed all double excitations greater than 0.051446 ******************************************************************************* -------------------------- 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= 0.742487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4146652958 11.2836166820 2 0.6866222134 18.6839408571 3 0.7353752216 20.0105776928 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.897343644470823 @@ 7 2 -108.625386726804734 @@ 7 3 -108.576633718673506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5764 % Double Excitation Contribution (+/-): 0.2781 % / 1.1455 % ||T1||/||T2|| : 8.3213 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 | | 0.932762 | | 7 1 | 2 3 | 34 | | -0.327265 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.024125 | | 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.030151 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.024374 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.044447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198571 Printed all double excitations greater than 0.023863 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8227 % Double Excitation Contribution (+/-): 0.3063 % / 1.8710 % ||T1||/||T2|| : 6.7029 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 | | 0.949391 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | -0.033002 | | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.047560 | | 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.047300 | | 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | -0.032131 | | 5 1 3 1 | 27 21 1 2 | 83 48 | (-) 32461 | 0.031980 | | 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.041130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.197811 Printed all double excitations greater than 0.029511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2252 % Double Excitation Contribution (+/-): 0.3987 % / 1.3761 % ||T1||/||T2|| : 7.4393 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 | | 0.963426 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.031026 | | 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | 0.028871 | | 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.028283 | | 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.032608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.198217 Printed all double excitations greater than 0.026645 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= 0.735375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414660 11.283485 2 0.686606 18.683490 3 0.735373 20.010514 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.576636066700502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5764 % Double Excitation Contribution (+/-): 0.2781 % / 1.1455 % ||T1||/||T2|| : 8.3213 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 | | 0.932763 | | 7 1 | 2 3 | 34 | | -0.327263 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.024125 | | 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.030151 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.024374 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.044447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198571 Printed all double excitations greater than 0.023863 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8227 % Double Excitation Contribution (+/-): 0.3063 % / 1.8710 % ||T1||/||T2|| : 6.7029 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 | | 0.949405 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | -0.033002 | | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.047560 | | 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.047300 | | 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | -0.032132 | | 5 1 3 1 | 27 21 1 2 | 83 48 | (-) 32461 | 0.031981 | | 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.041131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.197811 Printed all double excitations greater than 0.029511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2252 % Double Excitation Contribution (+/-): 0.3987 % / 1.3761 % ||T1||/||T2|| : 7.4394 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 | | 0.963438 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.031026 | | 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | 0.028871 | | 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.028283 | | 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.032608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.198217 Printed all double excitations greater than 0.026644 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= 0.686606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414713 11.284926 2 0.686642 18.684476 Converged root to diff. -0.000036 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.625367063938825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5810 % Double Excitation Contribution (+/-): 0.2773 % / 1.1417 % ||T1||/||T2|| : 8.3349 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 | | 0.932803 | | 7 1 | 2 3 | 34 | | -0.327221 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.024071 | | 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.030106 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.024311 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.044340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198576 Printed all double excitations greater than 0.023825 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8335 % Double Excitation Contribution (+/-): 0.3047 % / 1.8618 % ||T1||/||T2|| : 6.7199 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 | | 0.949493 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | -0.032942 | | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.047403 | | 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.047137 | | 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | -0.032076 | | 5 1 3 1 | 27 21 1 2 | 83 48 | (-) 32461 | 0.031872 | | 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.040960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.197822 Printed all double excitations greater than 0.029438 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.414713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414955 11.291490 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.414955 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414955 11.291493 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.897054185564443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6016 % Double Excitation Contribution (+/-): 0.2737 % / 1.1247 % ||T1||/||T2|| : 8.3972 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 | | 0.932971 | | 7 1 | 2 3 | 34 | | -0.327062 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.023834 | | 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.029887 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.024019 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.043843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198597 Printed all double excitations greater than 0.023650 ******************************************************************************* -------------------------- 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= 0.946383 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5458476825 14.8532710091 2 0.5555319014 15.1167920089 3 0.9380697338 25.5261759420 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.766161257731625 @@ 8 2 -108.756477038887198 @@ 8 3 -108.373939206455404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2312 % Double Excitation Contribution : 2.7688 % ||T1||/||T2|| : 5.9259 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 | | 0.657108 | | 6 3 | 2 1 | 42 | | -0.228324 | | 7 2 | 1 1 | 25 | | -0.657107 | | 7 2 | 2 1 | 26 | | 0.228324 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.008574 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007721 | | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.009313 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007514 | | 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | 0.006824 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.009019 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008283 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.012004 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.007446 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.008951 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.006855 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.010044 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.015519 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.007240 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.010044 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.008549 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.010955 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007704 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.009019 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008283 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.012004 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.015519 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.007240 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.010044 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.008549 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.007446 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.008951 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.006855 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.010044 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.010955 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007704 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.009313 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007514 | | 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | -0.006824 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.008574 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007721 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.007431 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.016657 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.012537 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.016657 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.012537 | | 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | -0.007641 | | 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | -0.007641 | | 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | -0.008643 | | 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | 0.009507 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009758 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.012021 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.007802 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007650 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.017813 | | 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.007207 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.017813 | | 2 3 5 1 | 14 2 2 3 | 113 32 | 15547 | 0.007207 | | 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | -0.008143 | | 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | -0.008143 | | 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.006888 | | 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.006888 | | 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | 0.007143 | | 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | 0.007143 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.018044 | | 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.009132 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.018044 | | 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.009132 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.011263 | | 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | 0.006689 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.011263 | | 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.006689 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008875 | | 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.006812 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.007431 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.016657 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.012537 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.016657 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.012537 | | 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | -0.007641 | | 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | 0.007641 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.017813 | | 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.007207 | | 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | 0.008643 | | 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | 0.008143 | | 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | -0.009507 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009758 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.012021 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.007802 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007650 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.017813 | | 3 2 5 1 | 6 2 2 3 | 105 32 | 28307 | 0.007207 | | 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | -0.008143 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.018044 | | 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.009132 | | 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.006888 | | 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | 0.007143 | | 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.006888 | | 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | -0.007143 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.011263 | | 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | -0.006689 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.018044 | | 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.009132 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.011263 | | 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.006689 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008875 | | 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.006812 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.009019 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008283 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.014505 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009639 | | 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | -0.006902 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.010044 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007161 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.006710 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.009828 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.008337 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.015600 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.012004 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.010324 | | 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.009753 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.006917 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.012463 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.012677 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.010955 | | 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.008125 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.007704 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.012983 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.021925 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016207 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.010044 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010412 | | 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | -0.006695 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.008577 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.009019 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008283 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.021925 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016207 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.010044 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010412 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.008337 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.015600 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.012004 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.010324 | | 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.009753 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.012463 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.012677 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.010955 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.014505 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009639 | | 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | 0.006902 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.010044 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007161 | | 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.008125 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.007704 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.012983 | | 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | 0.006695 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.009828 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.006917 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.008577 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.006710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.197212 Printed all double excitations greater than 0.006656 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8587 % Double Excitation Contribution : 4.1413 % ||T1||/||T2|| : 4.8111 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 | | 0.658213 | | 6 3 | 2 1 | 42 | | -0.210504 | | 7 2 | 1 1 | 25 | | 0.658213 | | 7 2 | 2 1 | 26 | | -0.210504 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.067607 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.067607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195815 Printed all double excitations greater than 0.040700 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2380 % Double Excitation Contribution : 6.7620 % ||T1||/||T2|| : 3.7133 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 | | -0.217371 | | 6 3 | 2 1 | 42 | | -0.641262 | | 7 2 | 1 1 | 25 | | 0.217424 | | 7 2 | 2 1 | 26 | | 0.641434 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.063597 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.063581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.193120 Printed all double excitations greater than 0.052008 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= 0.938070 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.545868 14.853836 2 0.555560 15.117553 3 0.938097 25.526918 Converged root to diff. -0.000027 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.373911938108037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2319 % Double Excitation Contribution : 2.7681 % ||T1||/||T2|| : 5.9267 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 | | 0.657109 | | 6 3 | 2 1 | 42 | | -0.228326 | | 7 2 | 1 1 | 25 | | -0.657109 | | 7 2 | 2 1 | 26 | | 0.228326 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.008573 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007721 | | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.009313 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007514 | | 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | 0.006824 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.009018 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008282 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.012002 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.007446 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.008950 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.006854 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.010044 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.015518 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.007240 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.010044 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.008549 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.010954 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007703 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.009018 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008282 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.012002 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.015518 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.007240 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.010044 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.008549 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.007446 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.008950 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.006854 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.010044 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.010954 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007703 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.009313 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007514 | | 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | -0.006824 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.008573 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007721 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.007430 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.016655 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.012537 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.016655 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.012537 | | 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | -0.007642 | | 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | -0.007642 | | 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | -0.008635 | | 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | 0.009506 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009756 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.012020 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.007803 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007650 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.017811 | | 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.007207 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.017811 | | 2 3 5 1 | 14 2 2 3 | 113 32 | 15547 | 0.007207 | | 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | -0.008143 | | 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | -0.008143 | | 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.006888 | | 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.006888 | | 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | 0.007143 | | 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | 0.007143 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.018042 | | 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.009132 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.018042 | | 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.009132 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.011263 | | 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | 0.006689 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.011263 | | 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.006689 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008873 | | 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.006811 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.007430 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.016655 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.012537 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.016655 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.012537 | | 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | -0.007642 | | 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | 0.007642 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.017811 | | 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.007207 | | 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | 0.008635 | | 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | 0.008143 | | 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | -0.009506 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009756 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.012020 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.007803 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007650 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.017811 | | 3 2 5 1 | 6 2 2 3 | 105 32 | 28307 | 0.007207 | | 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | -0.008143 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.018042 | | 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.009132 | | 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.006888 | | 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | 0.007143 | | 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.006888 | | 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | -0.007143 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.011263 | | 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | -0.006689 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.018042 | | 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.009132 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.011263 | | 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.006689 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008873 | | 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.006811 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.009018 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008282 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.014492 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009638 | | 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | -0.006899 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.010044 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007162 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.006709 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.009826 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.008333 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.015592 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.012002 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.010322 | | 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.009752 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.006915 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.012456 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.012675 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.010954 | | 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.008124 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.007703 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.012978 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.021910 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016206 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.010044 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010413 | | 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | -0.006694 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.008575 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.009018 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008282 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.021910 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016206 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.010044 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010413 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.008333 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.015592 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.012002 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.010322 | | 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.009752 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.012456 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.012675 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.010954 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.014492 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009638 | | 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | 0.006899 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.010044 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007162 | | 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.008124 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.007703 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.012978 | | 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | 0.006694 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.009826 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.006915 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.008575 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.006709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.197212 Printed all double excitations greater than 0.006655 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8608 % Double Excitation Contribution : 4.1392 % ||T1||/||T2|| : 4.8124 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 | | 0.658226 | | 6 3 | 2 1 | 42 | | -0.210490 | | 7 2 | 1 1 | 25 | | 0.658226 | | 7 2 | 2 1 | 26 | | -0.210490 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.067569 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.067569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195817 Printed all double excitations greater than 0.040690 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2447 % Double Excitation Contribution : 6.7553 % ||T1||/||T2|| : 3.7153 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 | | -0.217376 | | 6 3 | 2 1 | 42 | | -0.641287 | | 7 2 | 1 1 | 25 | | 0.217429 | | 7 2 | 2 1 | 26 | | 0.641458 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.063547 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.063531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.193127 Printed all double excitations greater than 0.051982 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= 0.555560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.546731 14.877303 2 0.556681 15.148065 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= 0.556681 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.546729 14.877249 2 0.556679 15.147994 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.755330393083895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2639 % Double Excitation Contribution : 2.7361 % ||T1||/||T2|| : 5.9623 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 | | 0.657180 | | 6 3 | 2 1 | 42 | | -0.228456 | | 7 2 | 1 1 | 25 | | -0.657180 | | 7 2 | 2 1 | 26 | | 0.228456 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.008541 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007715 | | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.009291 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007506 | | 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | 0.006825 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.008975 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008270 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.011886 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.007435 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.008926 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.006862 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.010031 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.015439 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.007230 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.010031 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.008554 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.010893 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007687 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.008975 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008270 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.011886 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.015439 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.007230 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.010031 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.008554 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.007435 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.008926 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.006862 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.010031 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.010893 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007687 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.009291 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007506 | | 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | -0.006825 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.008541 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007715 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.007427 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.016567 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.012522 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.016567 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.012522 | | 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | -0.007626 | | 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | -0.007626 | | 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | -0.008467 | | 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | 0.009310 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009671 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.011944 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.007736 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007639 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.017640 | | 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.007203 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.017640 | | 2 3 5 1 | 14 2 2 3 | 113 32 | 15547 | 0.007203 | | 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | -0.008095 | | 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | -0.008095 | | 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.006856 | | 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.006856 | | 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | 0.007119 | | 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | 0.007119 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.017932 | | 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.009098 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.017932 | | 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.009098 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.011245 | | 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | 0.006681 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.011245 | | 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.006681 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008821 | | 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.006807 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.007427 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.016567 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.012522 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.016567 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.012522 | | 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | -0.007626 | | 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | 0.007626 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.017640 | | 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.007203 | | 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | 0.008467 | | 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | 0.008095 | | 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | -0.009310 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009671 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.011944 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.007736 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007639 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.017640 | | 3 2 5 1 | 6 2 2 3 | 105 32 | 28307 | 0.007203 | | 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | -0.008095 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.017932 | | 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.009098 | | 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.006856 | | 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | 0.007119 | | 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.006856 | | 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | -0.007119 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.011245 | | 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | -0.006681 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.017932 | | 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.009098 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.011245 | | 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.006681 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008821 | | 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.006807 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.008975 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008270 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.014060 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009618 | | 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | -0.006781 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.010031 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007200 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.006687 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.009711 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.008112 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.015197 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.011886 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.010213 | | 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.009678 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.006896 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.012156 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.012553 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.010893 | | 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.008091 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.007687 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.012774 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.021424 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016131 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.010031 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010439 | | 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | -0.006660 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.008464 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.008975 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008270 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.021424 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016131 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.010031 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010439 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.008112 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.015197 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.011886 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.010213 | | 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.009678 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.012156 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.012553 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.010893 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.014060 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009618 | | 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | 0.006781 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.010031 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007200 | | 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.008091 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.007687 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.012774 | | 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | 0.006660 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.009711 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.006896 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.008464 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.006687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.197245 Printed all double excitations greater than 0.006616 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9577 % Double Excitation Contribution : 4.0423 % ||T1||/||T2|| : 4.8722 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 | | 0.658541 | | 6 3 | 2 1 | 42 | | -0.210649 | | 7 2 | 1 1 | 25 | | 0.658541 | | 7 2 | 2 1 | 26 | | -0.210649 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.065655 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.065655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.195916 Printed all double excitations greater than 0.040211 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.546729 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.546746 14.877726 Converged root to diff. -0.000018 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.765262558565468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2639 % Double Excitation Contribution : 2.7361 % ||T1||/||T2|| : 5.9623 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 | | 0.657180 | | 6 3 | 2 1 | 42 | | -0.228456 | | 7 2 | 1 1 | 25 | | -0.657180 | | 7 2 | 2 1 | 26 | | 0.228456 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.008541 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007715 | | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.009291 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007506 | | 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | 0.006825 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.008975 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008270 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.011886 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.007435 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.008926 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.006862 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.010031 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.015439 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.007230 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.010031 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.008554 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.010893 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007687 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.008975 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008270 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.011886 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.015439 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.007230 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.010031 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.008554 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.007435 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.008926 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.006862 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.010031 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.010893 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007687 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.009291 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007506 | | 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | -0.006825 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.008541 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007715 | | 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.007427 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.016567 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.012522 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.016567 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.012522 | | 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | -0.007626 | | 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | -0.007626 | | 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | -0.008467 | | 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | 0.009310 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009671 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.011944 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.007736 | | 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007639 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.017640 | | 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.007203 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.017640 | | 2 3 5 1 | 14 2 2 3 | 113 32 | 15547 | 0.007203 | | 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | -0.008095 | | 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | -0.008095 | | 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.006856 | | 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.006856 | | 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | 0.007119 | | 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | 0.007119 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.017932 | | 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.009098 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.017932 | | 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.009098 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.011245 | | 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | 0.006681 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.011245 | | 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.006681 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008821 | | 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.006807 | | 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.007427 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.016567 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.012522 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.016567 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.012522 | | 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | -0.007626 | | 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | 0.007626 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.017640 | | 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.007203 | | 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | 0.008467 | | 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | 0.008095 | | 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | -0.009310 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009671 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.011944 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.007736 | | 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007639 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.017640 | | 3 2 5 1 | 6 2 2 3 | 105 32 | 28307 | 0.007203 | | 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | -0.008095 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.017932 | | 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.009098 | | 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.006856 | | 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | 0.007119 | | 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.006856 | | 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | -0.007119 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.011245 | | 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | -0.006681 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.017932 | | 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.009098 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.011245 | | 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.006681 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008821 | | 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.006807 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.008975 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008270 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.014060 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009618 | | 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | -0.006781 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.010031 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007200 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.006687 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.009711 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.008112 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.015197 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.011886 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.010213 | | 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.009678 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.006896 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.012156 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.012553 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.010893 | | 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.008091 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.007687 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.012774 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.021424 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016131 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.010031 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010439 | | 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | -0.006660 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.008464 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.008975 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008270 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.021424 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016131 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.010031 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010439 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.008112 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.015197 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.011886 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.010213 | | 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.009678 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.012156 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.012553 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.010893 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.014060 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009618 | | 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | 0.006781 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.010031 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007200 | | 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.008091 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.007687 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.012774 | | 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | 0.006660 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.009711 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.006896 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.008464 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.006687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.197245 Printed all double excitations greater than 0.006616 ******************************************************************************* -------------------------- 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= 0.933088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5117202986 13.9246176544 2 0.5399209949 14.6919976350 3 0.9135289199 24.8583864273 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.800288641605505 @@ 8 2 -108.772087945359146 @@ 8 3 -108.398480020313215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2702 % Double Excitation Contribution (+/-): 0.1401 % / 0.5897 % ||T1||/||T2|| : 11.6633 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 | | 0.653669 | | 6 3 | 2 1 | 42 | | -0.253133 | | 7 2 | 1 1 | 25 | | 0.653669 | | 7 2 | 2 1 | 26 | | -0.253133 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.004176 | | 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003895 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004225 | | 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003427 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.004391 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.004129 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.005620 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.004451 | | 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003427 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007228 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.004129 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.005620 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.006399 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.004451 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.004391 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.004176 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.003539 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003895 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004225 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003734 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008402 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006335 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004629 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004571 | | 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.004131 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.004128 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.003758 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005025 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.005867 | | 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.003817 | | 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003746 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008663 | | 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003645 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004000 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003517 | | 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | 0.004119 | | 2 3 5 1 | 3 3 2 3 | 102 33 | (-) 15650 | -0.003692 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.003859 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.006774 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.005030 | | 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.003517 | | 5 4 2 2 | 18 7 1 1 | 66 52 | (-) 17780 | 0.003639 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.005133 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.007759 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004880 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003526 | | 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | 0.003831 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.004738 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.008654 | | 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004422 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005543 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004079 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003734 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004629 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004571 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008402 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006335 | | 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.004131 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008663 | | 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003645 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.004128 | | 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | 0.004119 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.003758 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005025 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.005867 | | 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.003817 | | 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003746 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004000 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003517 | | 3 2 5 1 | 10 3 1 3 | 94 33 | (-) 28410 | -0.003692 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.008654 | | 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004422 | | 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.003517 | | 7 1 1 2 | 10 15 3 1 | 42 60 | (-) 31436 | -0.003639 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005543 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.003859 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.006774 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.005030 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.005133 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.007759 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004880 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003526 | | 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | 0.003831 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.004738 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004079 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003882 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004637 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.003889 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004143 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.006775 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004605 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005118 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003455 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.004603 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.004165 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.004400 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.007186 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005958 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.004976 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.003984 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.004447 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.005463 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.005930 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005551 | | 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.003970 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003835 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.004138 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.006453 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.011686 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006345 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.004128 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004143 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004252 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003882 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004637 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.003889 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004143 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.011686 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006345 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.004128 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004143 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.004165 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.004400 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.007186 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005958 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.004976 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.003984 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.004447 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.005463 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.005930 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005551 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007228 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.006775 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004605 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.006399 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005118 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003455 | | 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.003970 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003835 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.004138 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.006453 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.004603 | | 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.003539 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.199269 Printed all double excitations greater than 0.003417 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7513 % Double Excitation Contribution (+/-): 0.1743 % / 1.0745 % ||T1||/||T2|| : 8.8927 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 | | -0.661267 | | 6 3 | 2 1 | 42 | | 0.232646 | | 7 2 | 1 1 | 25 | | 0.661267 | | 7 2 | 2 1 | 26 | | -0.232646 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.034708 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.034708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198747 Printed all double excitations greater than 0.022349 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.8633 % Double Excitation Contribution (+/-): 0.9655 % / 79.1712 % ||T1||/||T2|| : 0.4979 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 | | 0.322465 | | 6 3 | 2 1 | 42 | | -0.177455 | | 7 2 | 2 1 | 26 | | -0.177417 | | 8 1 | 1 3 | 17 | | -0.124329 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.557507 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.182502 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.202614 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.557505 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.182501 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.202613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.089137 Printed all double excitations greater than 0.179038 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= 0.913529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.511745 13.925277 2 0.539985 14.693739 3 0.914011 24.871500 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= 0.914011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.511744 13.925261 2 0.539984 14.693714 3 0.914001 24.871245 Converged root to diff. 0.000009 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.398007488304998 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2703 % Double Excitation Contribution (+/-): 0.1401 % / 0.5896 % ||T1||/||T2|| : 11.6636 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 | | 0.653670 | | 6 3 | 2 1 | 42 | | -0.253128 | | 7 2 | 1 1 | 25 | | 0.653670 | | 7 2 | 2 1 | 26 | | -0.253129 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.004176 | | 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003895 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004225 | | 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003427 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.004391 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.004129 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.005620 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.004451 | | 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003427 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007228 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.004129 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.005620 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.006399 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.004451 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.004391 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.004176 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.003539 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003895 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004225 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003734 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008401 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006335 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004629 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004571 | | 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.004130 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.004126 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.003759 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005023 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.005867 | | 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.003817 | | 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003746 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008662 | | 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003645 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004000 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003517 | | 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | 0.004119 | | 2 3 5 1 | 3 3 2 3 | 102 33 | (-) 15650 | -0.003692 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.003858 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.006774 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.005029 | | 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.003517 | | 5 4 2 2 | 18 7 1 1 | 66 52 | (-) 17780 | 0.003639 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.005132 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.007759 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004879 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003527 | | 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | 0.003831 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.004738 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.008653 | | 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004421 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005543 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004078 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003734 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004629 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004571 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008401 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006335 | | 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.004130 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008662 | | 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003645 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.004126 | | 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | 0.004119 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.003759 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005023 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.005867 | | 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.003817 | | 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003746 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004000 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003517 | | 3 2 5 1 | 10 3 1 3 | 94 33 | (-) 28410 | -0.003692 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.008653 | | 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004421 | | 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.003517 | | 7 1 1 2 | 10 15 3 1 | 42 60 | (-) 31436 | -0.003639 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005543 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.003858 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.006774 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.005029 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.005132 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.007759 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004879 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003527 | | 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | 0.003831 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.004738 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004078 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003882 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004637 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.003888 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004143 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.006775 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004605 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005118 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003455 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.004602 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.004165 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.004401 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.007184 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005957 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.004975 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.003984 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.004447 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.005463 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.005930 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005550 | | 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.003970 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003835 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.004138 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.006453 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.011685 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006345 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.004128 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004143 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004252 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003882 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004637 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.003888 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004143 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.011685 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006345 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.004128 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004143 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.004165 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.004401 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.007184 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005957 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.004975 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.003984 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.004447 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.005463 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.005930 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005550 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007228 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.006775 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004605 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.006399 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005118 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003455 | | 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.003970 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003835 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.004138 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.006453 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.004602 | | 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.003539 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.199269 Printed all double excitations greater than 0.003417 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7527 % Double Excitation Contribution (+/-): 0.1741 % / 1.0732 % ||T1||/||T2|| : 8.8979 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 | | -0.661275 | | 6 3 | 2 1 | 42 | | 0.232640 | | 7 2 | 1 1 | 25 | | 0.661275 | | 7 2 | 2 1 | 26 | | -0.232640 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.034666 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.034666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198749 Printed all double excitations greater than 0.022337 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.4523 % Double Excitation Contribution (+/-): 0.9598 % / 78.5879 % ||T1||/||T2|| : 0.5071 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 | | 0.323166 | | 6 3 | 2 1 | 42 | | -0.183850 | | 7 2 | 2 1 | 26 | | -0.183876 | | 8 1 | 1 3 | 17 | | -0.123957 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.555345 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.181637 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.202127 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.555344 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.181638 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.202127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.090448 Printed all double excitations greater than 0.178379 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= 0.539984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.512405 13.943245 2 0.541081 14.723554 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= 0.541081 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.512404 13.943215 2 0.541079 14.723509 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.770929916743555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2805 % Double Excitation Contribution (+/-): 0.1376 % / 0.5819 % ||T1||/||T2|| : 11.7464 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 | | 0.653639 | | 6 3 | 2 1 | 42 | | -0.253251 | | 7 2 | 1 1 | 25 | | 0.653639 | | 7 2 | 2 1 | 26 | | -0.253251 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.004149 | | 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003886 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004213 | | 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003405 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.004383 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.004097 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.005590 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.004437 | | 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003405 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007038 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.004097 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.005590 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.006339 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.004437 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.004383 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.004149 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.003523 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003886 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004213 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003731 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008349 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006325 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004600 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004564 | | 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.004116 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.004051 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.003674 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004981 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.005828 | | 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.003790 | | 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003739 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008567 | | 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003641 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003945 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003458 | | 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | 0.004087 | | 2 3 5 1 | 3 3 2 3 | 102 33 | (-) 15650 | -0.003652 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.003744 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.006669 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004974 | | 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.003498 | | 5 4 2 2 | 18 7 1 1 | 66 52 | (-) 17780 | 0.003626 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.005077 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.007697 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004852 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003496 | | 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | 0.003805 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.004717 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.008589 | | 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004398 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005530 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004054 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003731 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004600 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004564 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008349 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006325 | | 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.004116 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008567 | | 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003641 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.004051 | | 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | 0.004087 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.003674 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004981 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.005828 | | 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.003790 | | 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003739 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003945 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003458 | | 3 2 5 1 | 10 3 1 3 | 94 33 | (-) 28410 | -0.003652 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.008589 | | 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004398 | | 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.003498 | | 7 1 1 2 | 10 15 3 1 | 42 60 | (-) 31436 | -0.003626 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005530 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.003744 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.006669 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004974 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.005077 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.007697 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004852 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003496 | | 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | 0.003805 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.004717 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004054 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003858 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004610 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.003873 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004135 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.006586 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004584 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005111 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003468 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.004545 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.004037 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.004253 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.007008 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005891 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.004925 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.003952 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.004417 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.005339 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.005878 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005512 | | 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.003954 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003826 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.004056 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.006350 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.011444 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006312 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.004080 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004155 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004192 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003858 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004610 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.003873 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004135 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.011444 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006312 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.004080 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004155 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.004037 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.004253 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.007008 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005891 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.004925 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.003952 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.004417 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.005339 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.005878 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005512 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007038 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.006586 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004584 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.006339 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005111 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003468 | | 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.003954 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003826 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.004056 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.006350 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.004545 | | 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.003523 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.199279 Printed all double excitations greater than 0.003393 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7830 % Double Excitation Contribution (+/-): 0.1711 % / 1.0458 % ||T1||/||T2|| : 9.0095 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 | | -0.661341 | | 6 3 | 2 1 | 42 | | 0.232766 | | 7 2 | 1 1 | 25 | | 0.661341 | | 7 2 | 2 1 | 26 | | -0.232766 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.033654 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.033654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198779 Printed all double excitations greater than 0.022063 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.512404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.512433 13.943999 Converged root to diff. -0.000029 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.799576407985782 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2805 % Double Excitation Contribution (+/-): 0.1376 % / 0.5819 % ||T1||/||T2|| : 11.7464 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 | | 0.653639 | | 6 3 | 2 1 | 42 | | -0.253251 | | 7 2 | 1 1 | 25 | | 0.653639 | | 7 2 | 2 1 | 26 | | -0.253251 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.004149 | | 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003886 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004213 | | 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003405 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.004383 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.004097 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.005590 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.004437 | | 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003405 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007038 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.004097 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.005590 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.006339 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.004437 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.004383 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.004149 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.003523 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003886 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004213 | | 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003731 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008349 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006325 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004600 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004564 | | 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.004116 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.004051 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.003674 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004981 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.005828 | | 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.003790 | | 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003739 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008567 | | 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003641 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003945 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003458 | | 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | 0.004087 | | 2 3 5 1 | 3 3 2 3 | 102 33 | (-) 15650 | -0.003652 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.003744 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.006669 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004974 | | 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.003498 | | 5 4 2 2 | 18 7 1 1 | 66 52 | (-) 17780 | 0.003626 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.005077 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.007697 | | 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004852 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003496 | | 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | 0.003805 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.004717 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.008589 | | 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004398 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005530 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004054 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003731 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004600 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004564 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008349 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006325 | | 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.004116 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008567 | | 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003641 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.004051 | | 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | 0.004087 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.003674 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004981 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.005828 | | 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.003790 | | 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003739 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003945 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003458 | | 3 2 5 1 | 10 3 1 3 | 94 33 | (-) 28410 | -0.003652 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.008589 | | 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004398 | | 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.003498 | | 7 1 1 2 | 10 15 3 1 | 42 60 | (-) 31436 | -0.003626 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005530 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.003744 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.006669 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004974 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.005077 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.007697 | | 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004852 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003496 | | 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | 0.003805 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.004717 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004054 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003858 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004610 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.003873 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004135 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.006586 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004584 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005111 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003468 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.004545 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.004037 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.004253 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.007008 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005891 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.004925 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.003952 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.004417 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.005339 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.005878 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005512 | | 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.003954 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003826 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.004056 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.006350 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.011444 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006312 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.004080 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004155 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004192 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003858 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004610 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.003873 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004135 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.011444 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006312 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.004080 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004155 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.004037 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.004253 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.007008 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005891 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.004925 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.003952 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.004417 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.005339 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.005878 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005512 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007038 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.006586 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004584 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.006339 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005111 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003468 | | 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.003954 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003826 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.004056 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.006350 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.004545 | | 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.003523 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.199279 Printed all double excitations greater than 0.003393 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.8507350108 Total MP2 energy: -109.2888833512 Total CC2 energy: -109.2920825910 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6165794 | 16.77798 | 135323.542 | 95.30 | | ^1Ag | 2 | 0.6792211 | 18.48255 | 149071.804 | 96.04 | | ^1Ag | 3 | 0.7154294 | 19.46783 | 157018.610 | 94.34 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5678871 | 15.45299 | 124636.817 | 98.84 | | ^3Ag | 2 | 0.6515145 | 17.72861 | 142990.913 | 98.64 | | ^3Ag | 3 | 0.7090031 | 19.29296 | 155608.195 | 97.85 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5697649 | 15.50409 | 125048.943 | 95.21 | | ^1B3u | 2 | 0.6369467 | 17.33220 | 139793.647 | 95.54 | | ^1B3u | 3 | 0.7163798 | 19.49369 | 157227.197 | 96.83 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4759180 | 12.95039 | 104451.927 | 98.94 | | ^3B3u | 2 | 0.6256792 | 17.02560 | 137320.705 | 98.60 | | ^3B3u | 3 | 0.7066247 | 19.22824 | 155086.191 | 98.94 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5697649 | 15.50409 | 125048.943 | 95.21 | | ^1B2u | 2 | 0.6369467 | 17.33220 | 139793.647 | 95.54 | | ^1B2u | 3 | 0.7163798 | 19.49369 | 157227.197 | 96.83 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4759180 | 12.95039 | 104451.927 | 98.94 | | ^3B2u | 2 | 0.6256792 | 17.02560 | 137320.705 | 98.60 | | ^3B2u | 3 | 0.7066247 | 19.22824 | 155086.191 | 98.94 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7548639 | 20.54089 | 165673.476 | 97.00 | | ^1B1g | 2 | 0.7594424 | 20.66548 | 166678.335 | 97.10 | | ^1B1g | 3 | 0.9892363 | 26.91849 | 217112.273 | 95.77 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7468584 | 20.32305 | 163916.479 | 99.10 | | ^3B1g | 2 | 0.7602940 | 20.68865 | 166865.242 | 99.02 | | ^3B1g | 3 | 0.9777899 | 26.60702 | 214600.078 | 98.72 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5698804 | 15.50723 | 125074.281 | 97.77 | | ^1B1u | 2 | 0.6087734 | 16.56557 | 133610.322 | 95.79 | | ^1B1u | 3 | 0.6466675 | 17.59672 | 141927.113 | 94.73 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4817584 | 13.10931 | 105733.738 | 99.50 | | ^3B1u | 2 | 0.5209708 | 14.17634 | 114339.869 | 99.47 | | ^3B1u | 3 | 0.5880323 | 16.00117 | 129058.166 | 98.93 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4704115 | 12.80055 | 103243.396 | 95.94 | | ^1B2g | 2 | 0.6960591 | 18.94073 | 152767.304 | 95.32 | | ^1B2g | 3 | 0.7513828 | 20.44617 | 164909.455 | 96.50 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4184727 | 11.38722 | 91844.141 | 99.01 | | ^3B2g | 2 | 0.6894967 | 18.76216 | 151327.031 | 98.58 | | ^3B2g | 3 | 0.7458406 | 20.29535 | 163693.086 | 98.77 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4704115 | 12.80055 | 103243.396 | 95.94 | | ^1B3g | 2 | 0.6960591 | 18.94073 | 152767.304 | 95.32 | | ^1B3g | 3 | 0.7513828 | 20.44617 | 164909.455 | 96.50 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4184727 | 11.38722 | 91844.141 | 99.01 | | ^3B3g | 2 | 0.6894967 | 18.76216 | 151327.031 | 98.58 | | ^3B3g | 3 | 0.7458406 | 20.29535 | 163693.086 | 98.77 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5557020 | 15.12142 | 121962.493 | 98.08 | | ^1Au | 2 | 0.5698803 | 15.50723 | 125074.273 | 97.77 | | ^1Au | 3 | 0.9523563 | 25.91493 | 209018.040 | 96.52 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5209695 | 14.17630 | 114339.579 | 99.47 | | ^3Au | 2 | 0.5555569 | 15.11747 | 121930.638 | 99.30 | | ^3Au | 3 | 0.9397248 | 25.57121 | 206245.742 | 98.83 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.6755031587 2 ^1Ag -108.6128614709 3 ^1Ag -108.5766531548 1 ^3Ag -108.7241954606 2 ^3Ag -108.6405680492 3 ^3Ag -108.5830794815 1 ^1B3u -108.7223176783 2 ^1B3u -108.6551358637 3 ^1B3u -108.5757027631 1 ^3B3u -108.8161645906 2 ^3B3u -108.6664034158 3 ^3B3u -108.5854579065 1 ^1B2u -108.7223176783 2 ^1B2u -108.6551358637 3 ^1B2u -108.5757027631 1 ^3B2u -108.8161645906 2 ^3B2u -108.6664034158 3 ^3B2u -108.5854579065 1 ^1B1g -108.5372186839 2 ^1B1g -108.5326402112 3 ^1B1g -108.3028462798 1 ^3B1g -108.5452241543 2 ^3B1g -108.5317885979 3 ^3B1g -108.3142926817 1 ^1B1u -108.7222022318 2 ^1B1u -108.6833091632 3 ^1B1u -108.6454150762 1 ^3B1u -108.8103242297 2 ^3B1u -108.7711118103 3 ^3B1u -108.7040503145 1 ^1B2g -108.8216710633 2 ^1B2g -108.5960235330 3 ^1B2g -108.5406998223 1 ^3B2g -108.8736098880 2 ^3B2g -108.6025858999 3 ^3B2g -108.5462420078 1 ^1B3g -108.8216710633 2 ^1B3g -108.5960235330 3 ^1B3g -108.5406998223 1 ^3B3g -108.8736098880 2 ^3B3g -108.6025858999 3 ^3B3g -108.5462420078 1 ^1Au -108.7363805799 2 ^1Au -108.7222022666 3 ^1Au -108.3397263181 1 ^3Au -108.7711131304 2 ^3Au -108.7365257208 3 ^3Au -108.3523578383 Total SCF energy: -108.8507350108 Total RSTAR energy: -109.2920825910 Total CCSD energy: -109.2966700233 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6205855 | 16.88699 | 136202.768 | 94.69 | | ^1Ag | 2 | 0.6776464 | 18.43970 | 148726.203 | 94.83 | | ^1Ag | 3 | 0.7254251 | 19.73982 | 159212.399 | 93.84 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5682102 | 15.46179 | 124707.727 | 98.76 | | ^3Ag | 2 | 0.6524988 | 17.75540 | 143206.933 | 98.51 | | ^3Ag | 3 | 0.7193656 | 19.57493 | 157882.506 | 98.15 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5637181 | 15.33955 | 123721.823 | 92.67 | | ^1B3u | 2 | 0.6391056 | 17.39095 | 140267.475 | 94.85 | | ^1B3u | 3 | 0.7112551 | 19.35424 | 156102.450 | 96.11 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4725680 | 12.85923 | 103716.692 | 98.67 | | ^3B3u | 2 | 0.6267693 | 17.05526 | 137559.953 | 98.51 | | ^3B3u | 3 | 0.7005544 | 19.06305 | 153753.912 | 98.76 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5637181 | 15.33955 | 123721.823 | 92.67 | | ^1B2u | 2 | 0.6391056 | 17.39095 | 140267.475 | 94.85 | | ^1B2u | 3 | 0.7112551 | 19.35424 | 156102.450 | 96.11 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4725680 | 12.85923 | 103716.692 | 98.67 | | ^3B2u | 2 | 0.6267693 | 17.05526 | 137559.953 | 98.51 | | ^3B2u | 3 | 0.7005544 | 19.06305 | 153753.912 | 98.76 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7480430 | 20.35528 | 164176.451 | 96.16 | | ^1B1g | 2 | 0.7523812 | 20.47333 | 165128.579 | 96.25 | | ^1B1g | 3 | 0.9711637 | 26.42671 | 213145.789 | 73.42 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7400263 | 20.13714 | 162416.995 | 98.90 | | ^3B1g | 2 | 0.7531543 | 20.49437 | 165298.266 | 98.80 | | ^3B1g | 3 | 0.9744838 | 26.51705 | 213874.461 | 98.46 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5608445 | 15.26135 | 123091.128 | 96.62 | | ^1B1u | 2 | 0.6099760 | 16.59829 | 133874.255 | 95.13 | | ^1B1u | 3 | 0.6505777 | 17.70312 | 142785.304 | 93.72 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4723618 | 12.85362 | 103671.433 | 99.41 | | ^3B1u | 2 | 0.5137803 | 13.98067 | 112761.750 | 99.37 | | ^3B1u | 3 | 0.5879269 | 15.99831 | 129035.044 | 98.85 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4688510 | 12.75808 | 102900.894 | 94.71 | | ^1B2g | 2 | 0.6967271 | 18.95891 | 152913.931 | 94.15 | | ^1B2g | 3 | 0.7481532 | 20.35828 | 164200.641 | 95.86 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4166172 | 11.33673 | 91436.914 | 98.86 | | ^3B2g | 2 | 0.6881895 | 18.72659 | 151040.125 | 98.35 | | ^3B2g | 3 | 0.7424870 | 20.20410 | 162957.048 | 98.66 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4688510 | 12.75808 | 102900.894 | 94.71 | | ^1B3g | 2 | 0.6967271 | 18.95891 | 152913.931 | 94.15 | | ^1B3g | 3 | 0.7481532 | 20.35828 | 164200.641 | 95.86 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4166172 | 11.33673 | 91436.914 | 98.86 | | ^3B3g | 2 | 0.6881895 | 18.72659 | 151040.125 | 98.35 | | ^3B3g | 3 | 0.7424870 | 20.20410 | 162957.048 | 98.66 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5497134 | 14.95846 | 120648.148 | 97.55 | | ^1Au | 2 | 0.5608445 | 15.26135 | 123091.128 | 96.62 | | ^1Au | 3 | 0.9463835 | 25.75241 | 207707.168 | 95.24 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5137808 | 13.98069 | 112761.855 | 99.37 | | ^3Au | 2 | 0.5453707 | 14.84029 | 119695.026 | 99.00 | | ^3Au | 3 | 0.9330878 | 25.39061 | 204789.108 | 98.47 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.6760845447 2 ^1Ag -108.6190235765 3 ^1Ag -108.5712449505 1 ^3Ag -108.7284598073 2 ^3Ag -108.6441712220 3 ^3Ag -108.5773043877 1 ^1B3u -108.7329519164 2 ^1B3u -108.6575643759 3 ^1B3u -108.5854149188 1 ^3B3u -108.8241020004 2 ^3B3u -108.6699007553 3 ^3B3u -108.5961156451 1 ^1B2u -108.7329519164 2 ^1B2u -108.6575643759 3 ^1B2u -108.5854149188 1 ^3B2u -108.8241020004 2 ^3B2u -108.6699007553 3 ^3B2u -108.5961156451 1 ^1B1g -108.5486270656 2 ^1B1g -108.5442888519 3 ^1B1g -108.3255063436 1 ^3B1g -108.5566437350 2 ^3B1g -108.5435156996 3 ^3B1g -108.3221862693 1 ^1B1u -108.7358255712 2 ^1B1u -108.6866940284 3 ^1B1u -108.6460923011 1 ^3B1u -108.8243082142 2 ^3B1u -108.7828896834 3 ^3B1u -108.7087430991 1 ^1B2g -108.8278190459 2 ^1B2g -108.5999428802 3 ^1B2g -108.5485168455 1 ^3B2g -108.8800527870 2 ^3B2g -108.6084805726 3 ^3B2g -108.5541830733 1 ^1B3g -108.8278190459 2 ^1B3g -108.5999428802 3 ^1B3g -108.5485168455 1 ^3B3g -108.8800527870 2 ^3B3g -108.6084805726 3 ^3B3g -108.5541830733 1 ^1Au -108.7469566106 2 ^1Au -108.7358255712 3 ^1Au -108.3502865241 1 ^3Au -108.7828892030 2 ^3Au -108.7512993498 3 ^3Au -108.3635821840 Total SCF energy: -108.8507350108 Total RSTAR energy: -109.2966700233 Total CC3 energy: -109.3120089402 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6162990 | 16.77035 | 135261.988 | 93.07 | | ^1Ag | 2 | 0.6745314 | 18.35493 | 148042.531 | 93.47 | | ^1Ag | 3 | 0.7215538 | 19.63448 | 158362.753 | 91.55 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5650127 | 15.37478 | 124005.952 | 98.43 | | ^3Ag | 2 | 0.6501301 | 17.69094 | 142687.062 | 98.06 | | ^3Ag | 3 | 0.7154337 | 19.46794 | 157019.547 | 97.55 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5606334 | 15.25561 | 123044.818 | 90.17 | | ^1B3u | 2 | 0.6357721 | 17.30024 | 139535.849 | 93.36 | | ^1B3u | 3 | 0.7038490 | 19.15271 | 154476.994 | 95.04 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4719700 | 12.84296 | 103585.442 | 98.32 | | ^3B3u | 2 | 0.6241604 | 16.98427 | 136987.363 | 98.08 | | ^3B3u | 3 | 0.6940954 | 18.88730 | 152336.332 | 98.40 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5606334 | 15.25561 | 123044.818 | 90.17 | | ^1B2u | 2 | 0.6357721 | 17.30024 | 139535.849 | 93.36 | | ^1B2u | 3 | 0.7038490 | 19.15271 | 154476.994 | 95.04 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4719700 | 12.84296 | 103585.442 | 98.32 | | ^3B2u | 2 | 0.6241604 | 16.98427 | 136987.363 | 98.08 | | ^3B2u | 3 | 0.6940954 | 18.88730 | 152336.332 | 98.40 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7413727 | 20.17378 | 162712.501 | 95.16 | | ^1B1g | 2 | 0.7455694 | 20.28798 | 163633.575 | 95.20 | | ^1B1g | 3 | 0.8967862 | 24.40279 | 196821.816 | 8.13 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7338448 | 19.96893 | 161060.310 | 98.58 | | ^3B1g | 2 | 0.7465417 | 20.31443 | 163846.956 | 98.45 | | ^3B1g | 3 | 0.8793607 | 23.92862 | 192997.375 | 0.01 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5566781 | 15.14798 | 122176.730 | 95.96 | | ^1B1u | 2 | 0.6060048 | 16.49023 | 133002.680 | 93.97 | | ^1B1u | 3 | 0.6462761 | 17.58607 | 141841.208 | 91.71 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4721056 | 12.84665 | 103615.195 | 99.32 | | ^3B1u | 2 | 0.5124481 | 13.94442 | 112469.360 | 99.28 | | ^3B1u | 3 | 0.5846842 | 15.91007 | 128323.343 | 98.53 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4668088 | 12.70251 | 102452.687 | 93.38 | | ^1B2g | 2 | 0.6948935 | 18.90901 | 152511.488 | 92.29 | | ^1B2g | 3 | 0.7403592 | 20.14620 | 162490.058 | 94.64 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4149548 | 11.29149 | 91072.041 | 98.60 | | ^3B2g | 2 | 0.6866419 | 18.68448 | 150700.471 | 97.83 | | ^3B2g | 3 | 0.7353729 | 20.01051 | 161395.689 | 98.23 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4668088 | 12.70251 | 102452.687 | 93.38 | | ^1B3g | 2 | 0.6948935 | 18.90901 | 152511.488 | 92.29 | | ^1B3g | 3 | 0.7403592 | 20.14620 | 162490.058 | 94.64 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4149548 | 11.29149 | 91072.041 | 98.60 | | ^3B3g | 2 | 0.6866419 | 18.68448 | 150700.471 | 97.83 | | ^3B3g | 3 | 0.7353729 | 20.01051 | 161395.689 | 98.23 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5467464 | 14.87773 | 119996.959 | 97.26 | | ^1Au | 2 | 0.5566785 | 15.14799 | 122176.818 | 95.96 | | ^1Au | 3 | 0.9380970 | 25.52692 | 205888.492 | 93.24 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5124325 | 13.94400 | 112465.940 | 99.28 | | ^3Au | 2 | 0.5410790 | 14.72351 | 118753.118 | 98.78 | | ^3Au | 3 | 0.9140015 | 24.87124 | 200600.130 | 20.45 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.6957099703 2 ^1Ag -108.6374775311 3 ^1Ag -108.5904551385 1 ^3Ag -108.7469962444 2 ^3Ag -108.6618788416 3 ^3Ag -108.5965752369 1 ^1B3u -108.7513754943 2 ^1B3u -108.6762368286 3 ^1B3u -108.6081599585 1 ^3B3u -108.8400389353 2 ^3B3u -108.6878485828 3 ^3B3u -108.6179135360 1 ^1B2u -108.7513754943 2 ^1B2u -108.6762368286 3 ^1B2u -108.6081599585 1 ^3B2u -108.8400389353 2 ^3B2u -108.6878485828 3 ^3B2u -108.6179135360 1 ^1B1g -108.5706362284 2 ^1B1g -108.5664395080 3 ^1B1g -108.4152227534 1 ^3B1g -108.5781641652 2 ^3B1g -108.5654672716 3 ^3B1g -108.4326481904 1 ^1B1u -108.7553307939 2 ^1B1u -108.7060041354 3 ^1B1u -108.6657328388 1 ^3B1u -108.8399033706 2 ^3B1u -108.7995608279 3 ^3B1u -108.7273247628 1 ^1B2g -108.8452001455 2 ^1B2g -108.6171154659 3 ^1B2g -108.5716497518 1 ^3B2g -108.8970541856 2 ^3B2g -108.6253670639 3 ^3B2g -108.5766360667 1 ^1B3g -108.8452001455 2 ^1B3g -108.6171154659 3 ^1B3g -108.5716497518 1 ^3B3g -108.8970541856 2 ^3B3g -108.6253670639 3 ^3B3g -108.5766360667 1 ^1Au -108.7652625586 2 ^1Au -108.7553303931 3 ^1Au -108.3739119381 1 ^3Au -108.7995764080 2 ^3Au -108.7709299167 3 ^3Au -108.3980074883 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 70655.875 17779.023 Date and time (Linux) : Fri Jan 24 23:32:57 2020 Host name : nazare051.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 19 hours 37 minutes 39 seconds Total wall time used in DALTON: 4 hours 56 minutes 20 seconds Date and time (Linux) : Fri Jan 24 23:32:57 2020 Host name : nazare051.cluster