************************************************************************ *************** 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-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 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 1.900 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: 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 0.95000000 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 0.9500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9500000000 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: 1.005437 0.000000 Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.005437 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 7.077874 0.000000 1.000000 0.000000 IC 7.077874 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 71402.65 MHz ( 2.381736 cm-1) @ Nuclear repulsion energy : 25.789473684211 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 2.42 seconds Total CPU time used in HERMIT: 2.61 seconds Total wall time used in HERMIT: 0.66 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 -15.723382 -1.394222 -0.453891 Huckel EHT eigenvalues for symmetry : 2 -0.667020 Huckel EHT eigenvalues for symmetry : 3 -0.667020 Huckel EHT eigenvalues for symmetry : 5 -15.705435 -0.804733 -0.195938 Huckel EHT eigenvalues for symmetry : 6 -0.350380 Huckel EHT eigenvalues for symmetry : 7 -0.350380 ********************************************************************** *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 -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.21 seconds WALL time used in FORMSUP is 0.21 seconds @ 1 -108.549882992 3.55D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.005070 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.958441992 7.70D-01 -4.09D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.987318 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.978677821 1.35D-01 -2.02D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.995582 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.980079637 2.99D-02 -1.40D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.995004 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.980162629 4.04D-03 -8.30D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.995240 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.980164492 4.01D-04 -1.86D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.995228 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.980164507 4.65D-05 -1.45D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.995233 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.980164507 7.94D-06 -2.49D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.995232 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -108.980164507 8.50D-07 -8.24D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.980164507243 8.50D-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 -15.64851501 -1.53854683 -0.64187438 0.28796403 0.39181508 0.76704591 1.08020397 1.24254901 1.65188132 2.53341688 2.65054054 3.02431699 3.04787902 3.41466137 4.85349150 6.66247433 6.87909462 7.11492197 7.24719005 8.71994659 8.82518509 9.01753523 9.05775951 2 B3u -0.65668519 0.34341174 1.08114478 1.32975365 2.44536636 2.73280089 3.14594715 3.70038245 6.69704557 7.37106860 8.64851831 8.70335090 8.80305977 10.62920989 11.89023504 25.92545109 3 B2u -0.65668519 0.34341174 1.08114478 1.32975365 2.44536636 2.73280089 3.14594715 3.70038245 6.69704557 7.37106860 8.64851831 8.70335090 8.80305977 10.62920989 11.89023504 25.92545109 4 B1g 0.76704591 2.53341688 3.02431699 6.87909462 7.24719005 8.82518509 9.01753523 10.45525714 5 B1u -15.64201615 -0.74764545 0.28155048 0.59416352 0.95328659 1.15116921 1.33106612 1.72106335 2.64473694 3.08076813 3.34336097 3.56764713 3.85326105 4.65535127 6.33760040 7.10682244 7.43569623 8.42923054 8.89840218 9.55008161 9.58998262 10.85451801 6 B2g 0.19487563 0.53573564 1.35323828 1.74198957 2.95369159 3.00093696 3.44927829 5.15626129 7.68850003 8.45604929 8.84888123 8.96465234 10.06483419 13.25230779 19.11336966 26.91474335 7 B3g 0.19487563 0.53573564 1.35323828 1.74198957 2.95369159 3.00093696 3.44927829 5.15626129 7.68850003 8.45604929 8.84888123 8.96465234 10.06483419 13.25230779 19.11336966 26.91474335 8 Au 1.15116921 3.08076813 3.85326105 7.43569623 8.42923054 9.58998262 10.85451801 12.36275779 E(LUMO) : 0.19487563 au (symmetry 7) - E(HOMO) : -0.64187438 au (symmetry 1) ------------------------------------------ gap : 0.83675001 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.557 0.298 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.980164507243 @ Nuclear repulsion: 25.789473684211 @ Electronic energy: -134.769638191453 @ Final gradient norm: 0.000000850486 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 0.7088 -0.0139 0.0030 0.0902 -0.0055 0.0000 0.1506 2 N :s 0.0103 0.6691 0.2272 0.1049 0.0143 -0.0000 0.9438 3 N :s 0.0002 0.0059 -0.0287 -0.8332 0.3697 0.0000 -2.1252 4 N :s -0.0045 -0.1121 0.0625 -0.1736 0.2020 -0.0000 0.7816 5 N :s -0.0037 -0.1412 0.2166 3.1500 -0.4270 -0.0000 3.2492 6 N :pz -0.0089 -0.4069 0.7156 -0.1725 -0.1629 -0.0000 -0.1175 7 N :pz 0.0038 0.0052 -0.0025 0.2221 0.4654 -0.0000 -0.1461 8 N :pz 0.0043 0.1381 -0.1226 -0.9406 -2.3353 0.0000 1.4846 9 N :pz 0.0021 0.0880 -0.0760 0.1101 2.0133 0.0000 -1.5501 10 N :dxx -0.0006 -0.0008 0.0015 -0.0310 0.0067 -0.0791 -0.0678 11 N :dyy -0.0006 -0.0008 0.0015 -0.0310 0.0067 0.0791 -0.0678 12 N :dzz -0.0007 0.0061 -0.0035 -0.0235 -0.0073 -0.0000 0.0109 13 N :dxx -0.0001 -0.0077 0.0048 -0.0491 -0.0042 0.3473 -0.0883 14 N :dyy -0.0001 -0.0077 0.0048 -0.0491 -0.0042 -0.3473 -0.0883 15 N :dzz 0.0023 0.0170 -0.0194 -0.1095 0.1249 0.0000 -0.4655 16 N :dxx 0.0001 -0.0006 -0.0108 -0.5914 0.2166 -0.3219 -1.2932 17 N :dyy 0.0001 -0.0006 -0.0108 -0.5914 0.2166 0.3219 -1.2932 18 N :dzz 0.0002 0.0062 -0.0144 -0.5805 -0.0799 0.0000 -0.1859 19 N :fxxz -0.0001 -0.0002 -0.0004 0.0075 0.0147 0.0023 -0.0044 20 N :fyyz -0.0001 -0.0002 -0.0004 0.0075 0.0147 -0.0023 -0.0044 21 N :fzzz -0.0002 -0.0023 0.0015 0.0063 0.0113 -0.0000 -0.0022 22 N :fxxz -0.0000 -0.0045 0.0040 0.1029 0.2319 -0.0016 -0.0911 23 N :fyyz -0.0000 -0.0045 0.0040 0.1029 0.2319 0.0016 -0.0911 24 N :fzzz -0.0002 -0.0067 0.0053 0.0962 0.2945 -0.0000 -0.2734 25 N :g500 -0.0001 0.0004 -0.0003 -0.0098 0.0043 -0.0332 -0.0253 26 N :g500 -0.0001 0.0008 -0.0006 -0.0196 0.0086 -0.0000 -0.0505 27 N :g500 -0.0004 0.0000 0.0007 -0.0156 0.0007 -0.0344 -0.0211 28 N :g500 -0.0001 0.0004 -0.0003 -0.0098 0.0043 0.0332 -0.0253 29 N :g500 -0.0004 0.0000 0.0007 -0.0156 0.0007 0.0344 -0.0211 30 N :g500 -0.0002 0.0000 0.0003 -0.0031 -0.0085 -0.0000 0.0239 Orbital 8 9 10 11 12 13 1 N :s 0.1735 -0.0745 0.0000 0.1847 -0.0000 0.3695 2 N :s 0.9995 -0.3401 0.0000 0.4505 -0.0000 0.8841 3 N :s -0.8816 -0.3330 -0.0000 -4.8759 -0.0000 -3.3333 4 N :s 2.2827 -3.7652 0.0000 5.1363 0.0000 6.6517 5 N :s 1.7444 0.9076 0.0000 2.3985 0.0000 1.9596 6 N :pz 0.5172 0.3514 -0.0000 0.0521 0.0000 -0.3382 7 N :pz 0.6304 3.6445 0.0000 -0.3485 0.0000 0.2025 8 N :pz -3.4049 -13.7852 0.0000 3.4308 -0.0000 -2.0163 9 N :pz 1.2620 -0.4454 -0.0000 -1.3620 0.0000 0.7181 10 N :dxx -0.0377 -0.0014 0.1301 -0.1020 0.1419 -0.1300 11 N :dyy -0.0377 -0.0014 -0.1301 -0.1020 -0.1419 -0.1300 12 N :dzz -0.0868 0.1292 0.0000 0.0206 -0.0000 -0.1921 13 N :dxx -0.1094 0.1444 -0.8571 -0.1209 -0.9896 -0.3655 14 N :dyy -0.1094 0.1444 0.8571 -0.1209 0.9896 -0.3655 15 N :dzz 0.1572 -0.9678 -0.0000 -1.3861 -0.0000 0.2884 16 N :dxx -0.4387 -0.5507 0.2223 -1.3393 0.1816 -0.8321 17 N :dyy -0.4387 -0.5507 -0.2223 -1.3393 -0.1816 -0.8321 18 N :dzz -1.5852 2.2406 -0.0000 0.0838 0.0000 -1.7535 19 N :fxxz 0.0233 0.0696 -0.0200 -0.0231 0.0293 0.0273 20 N :fyyz 0.0233 0.0696 0.0200 -0.0231 -0.0293 0.0273 21 N :fzzz 0.0148 0.0870 0.0000 -0.0028 0.0000 0.0142 22 N :fxxz 0.3279 1.5662 0.2209 -0.3141 -0.2477 0.2652 23 N :fyyz 0.3279 1.5662 -0.2209 -0.3141 0.2477 0.2652 24 N :fzzz 0.4922 1.2900 -0.0000 -0.8535 0.0000 0.5753 25 N :g500 -0.0088 -0.0109 0.0632 -0.0506 0.0673 -0.0342 26 N :g500 -0.0177 -0.0218 0.0000 -0.1011 0.0000 -0.0684 27 N :g500 -0.0359 0.0505 0.0690 -0.0272 0.0602 -0.1052 28 N :g500 -0.0088 -0.0109 -0.0632 -0.0506 -0.0673 -0.0342 29 N :g500 -0.0359 0.0505 -0.0690 -0.0272 -0.0602 -0.1052 30 N :g500 -0.0416 0.1117 0.0000 0.0776 0.0000 -0.1004 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6551 -0.2675 0.0104 0.7175 0.0000 0.2454 -0.6961 2 N :px -0.0129 0.7299 -0.5378 2.1275 -0.0000 0.4282 2.0131 3 N :px -0.0326 -3.1927 2.4931 -8.7607 0.0000 -1.7873 -8.9043 4 N :px -0.0517 1.0982 -0.3669 0.7373 -0.0000 0.0997 0.7815 5 N :dxz -0.0080 0.0113 0.1624 0.0502 0.0000 -0.2868 0.0183 6 N :dxz -0.0306 -0.0116 -0.7326 -0.3084 -0.0000 2.2413 -0.0472 7 N :dxz -0.0268 0.0156 0.8975 0.1625 0.0000 -0.7656 0.0766 8 N :fxxx 0.0002 0.0200 -0.0121 0.0527 0.0147 0.0070 0.0732 9 N :fxyy 0.0002 0.0200 -0.0121 0.0527 -0.0442 0.0070 0.0732 10 N :fxzz 0.0034 0.0196 -0.0062 0.0619 -0.0000 -0.0176 0.0867 11 N :fxxx -0.0008 0.3498 -0.2366 1.0030 -0.1337 0.1699 1.3284 12 N :fxyy -0.0008 0.3498 -0.2366 1.0030 0.4012 0.1699 1.3284 13 N :fxzz 0.0047 0.3451 -0.2747 1.0044 -0.0000 0.2459 1.1750 14 N :g500 0.0005 0.0044 0.0620 0.0292 -0.0007 -0.1338 0.0077 15 N :g500 0.0005 0.0044 0.0620 0.0292 0.0022 -0.1338 0.0077 16 N :g500 -0.0006 0.0032 0.0746 0.0256 0.0000 -0.1709 0.0081 Orbital 8 9 10 11 1 N :px 0.2225 -0.0000 -0.8961 -3.3921 2 N :px 0.6346 0.0000 0.5143 0.5842 3 N :px -0.8492 0.0000 -0.6083 4.3161 4 N :px -0.0709 0.0000 0.2958 0.6563 5 N :dxz 0.0976 0.0000 -1.3251 0.9184 6 N :dxz -0.7746 -0.0000 5.4021 -4.0461 7 N :dxz 0.6580 0.0000 -0.6281 0.5316 8 N :fxxx -0.0087 0.0154 -0.0244 0.0746 9 N :fxyy -0.0087 -0.0463 -0.0244 0.0746 10 N :fxzz 0.0811 -0.0000 0.1258 0.3763 11 N :fxxx 0.2998 -0.0255 0.1205 -0.3354 12 N :fxyy 0.2998 0.0766 0.1205 -0.3354 13 N :fxzz -0.6260 -0.0000 0.1583 -0.7064 14 N :g500 0.0316 -0.1266 -0.4267 0.3568 15 N :g500 0.0316 0.3798 -0.4267 0.3568 16 N :g500 0.0501 0.0000 -0.6847 0.4858 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6551 -0.2675 0.0104 0.7175 -0.0000 0.2454 -0.6961 2 N :py -0.0129 0.7299 -0.5378 2.1275 0.0000 0.4282 2.0131 3 N :py -0.0326 -3.1927 2.4931 -8.7607 -0.0000 -1.7873 -8.9043 4 N :py -0.0517 1.0982 -0.3669 0.7373 0.0000 0.0997 0.7815 5 N :dyz -0.0080 0.0113 0.1624 0.0502 -0.0000 -0.2868 0.0183 6 N :dyz -0.0306 -0.0116 -0.7326 -0.3084 0.0000 2.2413 -0.0472 7 N :dyz -0.0268 0.0156 0.8975 0.1625 -0.0000 -0.7656 0.0766 8 N :fxxy 0.0002 0.0200 -0.0121 0.0527 -0.0442 0.0070 0.0732 9 N :fyyy 0.0002 0.0200 -0.0121 0.0527 0.0147 0.0070 0.0732 10 N :fyzz 0.0034 0.0196 -0.0062 0.0619 -0.0000 -0.0176 0.0867 11 N :fxxy -0.0008 0.3498 -0.2366 1.0030 0.4012 0.1699 1.3284 12 N :fyyy -0.0008 0.3498 -0.2366 1.0030 -0.1337 0.1699 1.3284 13 N :fyzz 0.0047 0.3451 -0.2747 1.0044 0.0000 0.2459 1.1750 14 N :g500 0.0005 0.0044 0.0620 0.0292 0.0022 -0.1338 0.0077 15 N :g500 0.0005 0.0044 0.0620 0.0292 -0.0007 -0.1338 0.0077 16 N :g500 -0.0006 0.0032 0.0746 0.0256 -0.0000 -0.1709 0.0081 Orbital 8 9 10 11 1 N :py 0.2225 -0.0000 -0.8961 -3.3921 2 N :py 0.6346 0.0000 0.5143 0.5842 3 N :py -0.8492 0.0000 -0.6083 4.3161 4 N :py -0.0709 0.0000 0.2958 0.6563 5 N :dyz 0.0976 0.0000 -1.3251 0.9184 6 N :dyz -0.7746 -0.0000 5.4021 -4.0461 7 N :dyz 0.6580 0.0000 -0.6281 0.5316 8 N :fxxy -0.0087 -0.0463 -0.0244 0.0746 9 N :fyyy -0.0087 0.0154 -0.0244 0.0746 10 N :fyzz 0.0811 -0.0000 0.1258 0.3763 11 N :fxxy 0.2998 0.0766 0.1205 -0.3354 12 N :fyyy 0.2998 -0.0255 0.1205 -0.3354 13 N :fyzz -0.6260 -0.0000 0.1583 -0.7064 14 N :g500 0.0316 0.3798 -0.4267 0.3568 15 N :g500 0.0316 -0.1266 -0.4267 0.3568 16 N :g500 0.0501 0.0000 -0.6847 0.4858 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1583 0.2603 -0.2839 -0.0000 0.4771 2.5709 0.0700 2 N :dxy -0.6945 -1.7142 1.9791 0.0000 -2.1264 -9.8493 -0.1546 3 N :dxy 0.6438 0.4447 -0.3632 -0.0000 0.2155 0.7063 0.0234 4 N :fxyz -0.0047 -0.0400 -0.0586 -0.0000 -0.3296 0.0252 0.7688 5 N :fxyz 0.0032 0.4418 0.4954 0.0000 0.1595 -0.0772 -0.3666 6 N :g500 0.0663 0.1265 -0.1345 -0.1968 0.1494 1.0261 -0.0484 7 N :g500 0.0663 0.1265 -0.1345 0.1968 0.1494 1.0261 -0.0484 8 N :g500 0.0688 0.1380 -0.1204 -0.0000 0.5406 0.9249 0.2645 Orbital 8 1 N :dxy -2.0393 2 N :dxy 12.9014 3 N :dxy -0.6524 4 N :fxyz -0.0778 5 N :fxyz 0.0643 6 N :g500 -1.4480 7 N :g500 -1.4480 8 N :g500 -1.4147 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7091 -0.0027 -0.0036 0.0977 -0.0113 -0.0000 0.1281 2 N :s 0.0084 0.6108 -0.2356 0.2780 0.3556 -0.0000 0.5792 3 N :s 0.0010 0.0045 0.0075 -1.3611 0.2646 0.0000 -1.9135 4 N :s -0.0017 0.0449 -6.1226 -4.2398 -12.6161 0.0000 -12.2964 5 N :s -0.0046 0.0165 -10.3434 29.5109 -14.5923 -0.0000 15.6147 6 N :pz -0.0073 0.3498 -0.0730 -0.1314 -0.1525 -0.0000 0.7970 7 N :pz 0.0043 0.0027 -0.6962 -0.3525 -1.3673 0.0000 -1.5620 8 N :pz -0.0001 -0.0710 7.3482 1.8895 15.0422 -0.0000 14.0861 9 N :pz 0.0020 -0.0169 4.7609 -7.5889 5.3814 0.0000 -2.7478 10 N :dxx -0.0006 0.0020 0.0012 -0.0383 0.0169 0.0764 -0.0539 11 N :dyy -0.0006 0.0020 0.0012 -0.0383 0.0169 -0.0764 -0.0539 12 N :dzz -0.0006 0.0009 0.0052 -0.0257 0.0033 0.0000 -0.0122 13 N :dxx 0.0002 0.0004 0.0267 -0.0702 0.0837 -0.3473 -0.0671 14 N :dyy 0.0002 0.0004 0.0267 -0.0702 0.0837 0.3473 -0.0671 15 N :dzz 0.0013 -0.0024 -0.2757 -0.2546 -0.5473 0.0000 -0.7813 16 N :dxx 0.0004 0.0083 -0.0315 -1.6507 0.2038 0.6268 -2.1221 17 N :dyy 0.0004 0.0083 -0.0315 -1.6507 0.2038 -0.6268 -2.1221 18 N :dzz 0.0006 0.0070 -1.4058 -1.6118 -2.9005 0.0000 -3.7533 19 N :fxxz -0.0001 0.0004 -0.0142 -0.0078 -0.0281 0.0056 -0.0349 20 N :fyyz -0.0001 0.0004 -0.0142 -0.0078 -0.0281 -0.0056 -0.0349 21 N :fzzz -0.0001 0.0002 0.0095 0.0067 0.0183 0.0000 0.0227 22 N :fxxz 0.0002 0.0050 -0.4054 -0.1584 -0.8085 -0.0561 -0.8477 23 N :fyyz 0.0002 0.0050 -0.4054 -0.1584 -0.8085 0.0561 -0.8477 24 N :fzzz 0.0002 0.0042 -0.2543 -0.1381 -0.4917 0.0000 -0.5937 25 N :g500 -0.0001 0.0003 0.0017 -0.0143 0.0070 0.0304 -0.0178 26 N :g500 -0.0002 0.0006 0.0035 -0.0287 0.0140 0.0000 -0.0355 27 N :g500 -0.0003 0.0006 0.0060 -0.0176 0.0135 0.0393 -0.0135 28 N :g500 -0.0001 0.0003 0.0017 -0.0143 0.0070 -0.0304 -0.0178 29 N :g500 -0.0003 0.0006 0.0060 -0.0176 0.0135 -0.0393 -0.0135 30 N :g500 -0.0002 0.0004 -0.0079 -0.0080 -0.0171 0.0000 -0.0214 Orbital 8 9 10 11 12 1 N :s -0.1863 -0.0542 0.0000 -0.3500 -0.0538 2 N :s -1.3123 -0.1719 0.0000 -0.6614 -0.2430 3 N :s 2.6307 1.2309 -0.0000 7.4937 1.3212 4 N :s -14.4644 30.3773 -0.0000 -16.2470 -1.2524 5 N :s -25.5086 3.2612 0.0000 -21.8980 4.4439 6 N :pz 0.5877 0.9018 0.0000 -0.2985 -0.0653 7 N :pz -0.9582 4.7728 -0.0000 0.4998 -0.1125 8 N :pz 14.5545 -42.0744 0.0000 4.1308 -2.3730 9 N :pz 6.7580 -2.7544 -0.0000 4.9513 -1.1253 10 N :dxx 0.0634 0.0203 -0.1172 0.1747 -0.0043 11 N :dyy 0.0634 0.0203 0.1172 0.1747 -0.0043 12 N :dzz 0.0579 -0.0105 0.0000 0.1284 0.0878 13 N :dxx 0.2053 -0.1127 0.8852 0.5327 0.2431 14 N :dyy 0.2053 -0.1127 -0.8852 0.5327 0.2431 15 N :dzz -0.1621 1.8503 -0.0000 0.8145 -0.0659 16 N :dxx 2.0047 1.2646 -0.5844 3.0016 -0.3784 17 N :dyy 2.0047 1.2646 0.5844 3.0016 -0.3784 18 N :dzz -1.4018 6.5879 -0.0000 1.1427 0.3132 19 N :fxxz -0.0179 0.0963 -0.0235 0.0106 -0.0148 20 N :fyyz -0.0179 0.0963 0.0235 0.0106 -0.0148 21 N :fzzz 0.0077 -0.0602 0.0000 -0.0061 0.0287 22 N :fxxz -0.6263 2.6109 0.4120 0.1980 0.8343 23 N :fyyz -0.6263 2.6109 -0.4120 0.1980 0.8343 24 N :fzzz -0.3362 1.7428 -0.0000 0.2940 -0.0285 25 N :g500 0.0289 0.0026 -0.0541 0.0703 -0.0044 26 N :g500 0.0578 0.0052 -0.0000 0.1406 -0.0087 27 N :g500 0.0422 -0.0158 -0.0922 0.0952 0.0155 28 N :g500 0.0289 0.0026 0.0541 0.0703 -0.0044 29 N :g500 0.0422 -0.0158 0.0922 0.0952 0.0155 30 N :g500 -0.0039 0.0515 -0.0000 0.0320 0.0473 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.5552 -0.5477 0.5557 -0.5484 0.4416 0.0000 -0.5919 2 N :px 0.1864 0.8680 0.1505 -4.0527 -1.0428 -0.0000 3.5101 3 N :px -0.7235 -3.4445 2.0469 19.1176 0.3016 0.0000 -17.7602 4 N :px 0.9976 2.5527 2.0170 -0.5332 -1.6843 -0.0000 0.5858 5 N :dxz 0.0007 -0.0254 -0.0778 -0.0266 0.1030 0.0000 0.0494 6 N :dxz 0.0311 0.0804 0.1319 -0.1526 -0.3276 -0.0000 -0.0053 7 N :dxz -0.0761 -0.4668 -3.3345 -3.1857 2.9047 -0.0000 2.6215 8 N :fxxx 0.0057 0.0222 0.0098 -0.0874 -0.0394 0.0170 0.0970 9 N :fxyy 0.0057 0.0222 0.0098 -0.0874 -0.0394 -0.0511 0.0970 10 N :fxzz 0.0031 0.0169 0.0159 -0.0411 -0.0555 0.0000 0.0699 11 N :fxxx 0.0869 0.3793 0.0274 -1.8135 -0.3993 -0.1817 2.0486 12 N :fxyy 0.0869 0.3793 0.0274 -1.8135 -0.3993 0.5450 2.0486 13 N :fxzz 0.1019 0.4566 0.5266 -1.3442 -1.5806 -0.0000 1.1508 14 N :g500 -0.0022 -0.0123 -0.0358 -0.0033 0.0692 0.0013 0.0215 15 N :g500 -0.0022 -0.0123 -0.0358 -0.0033 0.0692 -0.0039 0.0215 16 N :g500 -0.0029 -0.0138 -0.0839 -0.0779 0.1595 0.0000 0.0955 Orbital 8 9 10 1 N :px -0.3186 -1.8704 -0.0000 2 N :px -0.7371 -0.1881 -0.0000 3 N :px -1.2009 0.8919 0.0000 4 N :px -0.7887 -0.1684 -0.0000 5 N :dxz 0.3310 0.2524 0.0000 6 N :dxz 0.4468 -0.0865 0.0000 7 N :dxz 2.2421 1.3938 -0.0000 8 N :fxxx -0.0267 0.0048 0.0177 9 N :fxyy -0.0267 0.0048 -0.0531 10 N :fxzz -0.0253 -0.0981 -0.0000 11 N :fxxx -0.1419 -0.1931 -0.0612 12 N :fxyy -0.1419 -0.1931 0.1837 13 N :fxzz -1.5227 -1.0805 -0.0000 14 N :g500 0.1863 -0.0299 0.1820 15 N :g500 0.1863 -0.0299 -0.5459 16 N :g500 0.2571 0.4977 0.0000 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.5552 -0.5477 0.5557 -0.5484 0.4416 0.0000 -0.5919 2 N :py 0.1864 0.8680 0.1505 -4.0527 -1.0428 0.0000 3.5101 3 N :py -0.7235 -3.4445 2.0469 19.1176 0.3016 -0.0000 -17.7602 4 N :py 0.9976 2.5527 2.0170 -0.5332 -1.6843 0.0000 0.5858 5 N :dyz 0.0007 -0.0254 -0.0778 -0.0266 0.1030 0.0000 0.0494 6 N :dyz 0.0311 0.0804 0.1319 -0.1526 -0.3276 -0.0000 -0.0053 7 N :dyz -0.0761 -0.4668 -3.3345 -3.1857 2.9047 0.0000 2.6215 8 N :fxxy 0.0057 0.0222 0.0098 -0.0874 -0.0394 -0.0511 0.0970 9 N :fyyy 0.0057 0.0222 0.0098 -0.0874 -0.0394 0.0170 0.0970 10 N :fyzz 0.0031 0.0169 0.0159 -0.0411 -0.0555 0.0000 0.0699 11 N :fxxy 0.0869 0.3793 0.0274 -1.8135 -0.3993 0.5450 2.0486 12 N :fyyy 0.0869 0.3793 0.0274 -1.8135 -0.3993 -0.1817 2.0486 13 N :fyzz 0.1019 0.4566 0.5266 -1.3442 -1.5806 0.0000 1.1508 14 N :g500 -0.0022 -0.0123 -0.0358 -0.0033 0.0692 -0.0039 0.0215 15 N :g500 -0.0022 -0.0123 -0.0358 -0.0033 0.0692 0.0013 0.0215 16 N :g500 -0.0029 -0.0138 -0.0839 -0.0779 0.1595 0.0000 0.0955 Orbital 8 9 10 1 N :py -0.3186 -1.8704 -0.0000 2 N :py -0.7371 -0.1881 -0.0000 3 N :py -1.2009 0.8919 0.0000 4 N :py -0.7887 -0.1684 0.0000 5 N :dyz 0.3310 0.2524 -0.0000 6 N :dyz 0.4468 -0.0865 0.0000 7 N :dyz 2.2421 1.3938 -0.0000 8 N :fxxy -0.0267 0.0048 -0.0531 9 N :fyyy -0.0267 0.0048 0.0177 10 N :fyzz -0.0253 -0.0981 -0.0000 11 N :fxxy -0.1419 -0.1931 0.1837 12 N :fyyy -0.1419 -0.1931 -0.0612 13 N :fyzz -1.5227 -1.0805 -0.0000 14 N :g500 0.1863 -0.0299 -0.5459 15 N :g500 0.1863 -0.0299 0.1820 16 N :g500 0.2571 0.4977 -0.0000 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1528 -0.2345 0.0612 0.0000 0.9637 0.7771 -0.4718 2 N :dxy -0.6945 1.7705 -0.9443 -0.0000 -3.3338 -0.5425 3.9880 3 N :dxy 1.2536 -1.1689 -0.4280 0.0000 0.8808 0.0274 -0.3528 4 N :fxyz 0.0112 -0.0470 -0.0808 -0.0000 0.3698 -0.4852 0.7003 5 N :fxyz -0.1122 0.8239 1.3606 0.0000 -1.0708 0.5142 0.3837 6 N :g500 0.0608 -0.1082 0.0197 0.2124 0.2955 -0.0217 -0.4307 7 N :g500 0.0608 -0.1082 0.0197 -0.2124 0.2955 -0.0217 -0.4307 8 N :g500 0.0787 -0.1843 -0.0209 0.0000 0.9610 -0.0403 -1.0795 Orbital 8 1 N :dxy -3.7078 2 N :dxy 18.7162 3 N :dxy -1.1186 4 N :fxyz -0.0414 5 N :fxyz -0.7488 6 N :g500 -1.9917 7 N :g500 -1.9917 8 N :g500 -1.6212 Total CPU time used in SIRIUS : 0.61 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". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.6485 Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.6420 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 112 Number of t2 amplitudes : 29693 Total number of amplitudes in ccsd : 29805 Iter. 1: Coupled cluster MP2 energy : -109.3591896421329608 Iter. 1: Coupled cluster CC2 energy : -109.3590080136859797 Iter. 2: Coupled cluster CC2 energy : -109.3632268767415923 Iter. 3: Coupled cluster CC2 energy : -109.3638535758547050 Iter. 4: Coupled cluster CC2 energy : -109.3637913509638793 Iter. 5: Coupled cluster CC2 energy : -109.3637886295024657 Iter. 6: Coupled cluster CC2 energy : -109.3637905591867394 Iter. 7: Coupled cluster CC2 energy : -109.3637905166382751 Iter. 8: Coupled cluster CC2 energy : -109.3637904734512318 Iter. 9: Coupled cluster CC2 energy : -109.3637904734783888 CC2 energy converged to within 0.10D-07 is -109.363790473478 Final 2-norm of the CC vector function: 4.70016195D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9801645072 Total MP2 energy: -109.3591896421 Total CC2 energy: -109.3637904735 +--------------------------------------------+ ! 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: 29805 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5972026792 16.2507115536 2 0.6851202757 18.6430710511 3 0.7143519550 19.4385055098 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.766587794327179 @@ 1 2 -108.678670197817240 @@ 1 3 -108.649438518436668 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8643 % Double Excitation Contribution : 5.1357 % ||T1||/||T2|| : 4.2978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.957195 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.050807 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.089819 | | 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.049444 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.089819 | | 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.049444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.194797 Printed all double excitations greater than 0.045324 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1689 % Double Excitation Contribution : 3.8311 % ||T1||/||T2|| : 5.0102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.720118 | | 2 2 | 1 1 | 55 | | -0.300812 | | 3 3 | 1 1 | 70 | | -0.300812 | | 5 5 | 1 1 | 85 | | 0.491287 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.048499 | | 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | -0.044158 | | 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.053564 | | 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.053564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.196132 Printed all double excitations greater than 0.039146 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8179 % Double Excitation Contribution : 7.1821 % ||T1||/||T2|| : 3.5949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.565638 | | 5 5 | 1 1 | 85 | | -0.769436 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | -0.103543 | | 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | -0.103543 | | 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.071613 | | 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.071613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.192684 Printed all double excitations greater than 0.053599 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 59498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5550285270 15.1030944946 2 0.6604809822 17.9726017713 3 0.6962606762 18.9462167709 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.808761946517606 @@ 1 2 -108.703309491232602 @@ 1 3 -108.667529797260201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5668 % Double Excitation Contribution (+/-): 0.4888 % / 0.9444 % ||T1||/||T2|| : 8.2930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.960529 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 66 31 | (+) 8504 | -0.029222 | | 7 1 5 3 | 1 1 1 1 | 66 39 | (+) 11833 | -0.029222 | | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.040383 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.040383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.198562 Printed all double excitations greater than 0.023943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7149 % Double Excitation Contribution (+/-): 0.3753 % / 0.9099 % ||T1||/||T2|| : 8.7643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | -0.752568 | | 5 5 | 1 1 | 85 | | -0.620361 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | 0.025175 | | 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | 0.025175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198711 Printed all double excitations greater than 0.022673 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7100 % Double Excitation Contribution (+/-): 0.4595 % / 0.8306 % ||T1||/||T2|| : 8.7474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | -0.361662 | | 2 2 | 1 1 | 55 | | 0.605789 | | 3 3 | 1 1 | 70 | | 0.605789 | | 5 5 | 1 1 | 85 | | 0.270230 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.025645 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.025526 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.025526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.198706 Printed all double excitations greater than 0.022716 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5407153878 14.7136141643 2 0.6340893705 17.2544494843 3 0.6669563373 18.1488051446 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.823075085727254 @@ 2 2 -108.729701102970381 @@ 2 3 -108.696834136212829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0094 % Double Excitation Contribution : 5.9906 % ||T1||/||T2|| : 3.9614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.942981 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.098198 | | 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.052416 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.124138 | | 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.056841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.193917 Printed all double excitations greater than 0.048952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2008 % Double Excitation Contribution : 4.7992 % ||T1||/||T2|| : 4.4539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.957167 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.064469 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.084324 | | 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.046673 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.083382 | | 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.046851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.195142 Printed all double excitations greater than 0.043814 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7744 % Double Excitation Contribution : 3.2256 % ||T1||/||T2|| : 5.4774 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 | 31 | | 0.960353 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.067051 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.050392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.196748 Printed all double excitations greater than 0.035920 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4456586513 12.1269887881 2 0.6202190238 16.8770181499 3 0.6590505045 17.9336764917 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.918131822138065 @@ 2 2 -108.743571449716057 @@ 2 3 -108.704739968977620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7114 % Double Excitation Contribution (+/-): 0.3326 % / 0.9560 % ||T1||/||T2|| : 8.7523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.949952 | | 6 5 | 2 1 | 67 | | -0.271625 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.031461 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.043581 | | 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.023805 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.031486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198707 Printed all double excitations greater than 0.022703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5335 % Double Excitation Contribution (+/-): 0.4715 % / 0.9950 % ||T1||/||T2|| : 8.1968 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 | 31 | | 0.415293 | | 2 1 | 1 2 | 16 | | 0.888799 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | -0.032912 | | 2 1 3 3 | 8 10 1 1 | 39 48 | (+) 11649 | -0.027512 | | 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.038498 | | 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.039173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198528 Printed all double excitations greater than 0.024220 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8428 % Double Excitation Contribution (+/-): 0.3176 % / 0.8396 % ||T1||/||T2|| : 9.2420 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 | 31 | | 0.879597 | | 2 1 | 1 2 | 16 | | -0.423092 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | (-) 3415 | 0.021552 | | 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.022794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198839 Printed all double excitations greater than 0.021515 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5407153878 14.7136141643 2 0.6340893705 17.2544494843 3 0.6669563373 18.1488051446 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.823075085727254 @@ 3 2 -108.729701102970594 @@ 3 3 -108.696834136212829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0094 % Double Excitation Contribution : 5.9906 % ||T1||/||T2|| : 3.9614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.942981 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.124138 | | 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.056841 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.098198 | | 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.052416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.193917 Printed all double excitations greater than 0.048952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2008 % Double Excitation Contribution : 4.7992 % ||T1||/||T2|| : 4.4539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.957167 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.064469 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.083382 | | 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.046851 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.084324 | | 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.046673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.195142 Printed all double excitations greater than 0.043814 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7744 % Double Excitation Contribution : 3.2256 % ||T1||/||T2|| : 5.4774 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 | 39 | | 0.960353 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.050392 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.067051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.196748 Printed all double excitations greater than 0.035920 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4456586513 12.1269887881 2 0.6202190238 16.8770181499 3 0.6590505045 17.9336764917 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.918131822138051 @@ 3 2 -108.743571449716228 @@ 3 3 -108.704739968977648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7114 % Double Excitation Contribution (+/-): 0.3326 % / 0.9560 % ||T1||/||T2|| : 8.7523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.949952 | | 7 5 | 2 1 | 67 | | -0.271625 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.031486 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.043581 | | 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.023805 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.031461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198707 Printed all double excitations greater than 0.022703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5335 % Double Excitation Contribution (+/-): 0.4715 % / 0.9950 % ||T1||/||T2|| : 8.1968 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 | 39 | | 0.415293 | | 3 1 | 1 2 | 16 | | 0.888799 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | -0.032912 | | 4 2 1 1 | 4 11 2 2 | 12 26 | (+) 10434 | -0.027512 | | 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.039173 | | 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.038498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198528 Printed all double excitations greater than 0.024220 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8428 % Double Excitation Contribution (+/-): 0.3176 % / 0.8396 % ||T1||/||T2|| : 9.2420 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 | 39 | | 0.879597 | | 3 1 | 1 2 | 16 | | -0.423092 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.022794 | | 4 1 2 1 | 3 27 1 2 | 33 54 | (-) 4326 | 0.021552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198839 Printed all double excitations greater than 0.021515 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25992 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7186600570 19.5557349265 2 0.7234633159 19.6864382521 3 0.9761415152 26.5621618122 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.645130416510753 @@ 4 2 -108.640327157530066 @@ 4 3 -108.387648958322117 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9460 % Double Excitation Contribution : 3.0540 % ||T1||/||T2|| : 5.6341 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 | 32 | | 0.692953 | | 3 2 | 1 1 | 17 | | 0.692953 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.042833 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.040910 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.040910 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.042833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.196922 Printed all double excitations greater than 0.034952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0900 % Double Excitation Contribution : 2.9100 % ||T1||/||T2|| : 5.7762 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 | 32 | | 0.693556 | | 3 2 | 1 1 | 17 | | -0.693556 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.038079 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.038079 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.038079 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.038079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.197069 Printed all double excitations greater than 0.034117 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3350 % Double Excitation Contribution : 4.6650 % ||T1||/||T2|| : 4.5206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 9 | | 0.975011 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | -0.047329 | | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.045680 | | 6 1 3 5 | 1 12 1 1 | 33 100 | 25075 | 0.080389 | | 6 1 3 5 | 2 12 1 1 | 34 100 | 25076 | -0.045043 | | 4 1 5 5 | 1 12 1 1 | 49 100 | 25091 | 0.080389 | | 4 1 5 5 | 2 12 1 1 | 50 100 | 25092 | -0.045043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.195279 Printed all double excitations greater than 0.043197 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51930 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7110922511 19.3498044540 2 0.7241540073 19.7052329187 3 0.9677443965 26.3336645897 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.652698222357117 @@ 4 2 -108.639636466220608 @@ 4 3 -108.396046076997919 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1136 % Double Excitation Contribution (+/-): 0.2287 % / 0.6577 % ||T1||/||T2|| : 10.5745 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 | 32 | | 0.699567 | | 3 2 | 1 1 | 17 | | 0.699567 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 5 1 2 1 | 20 1 | (-) 20 | -0.003856 | | 3 2 1 1 | 1 5 1 2 | 1 20 | (-) 1540 | 0.003856 | | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006141 | | 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.004074 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (+) 58 | 0.004749 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006636 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | 0.005027 | | 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.004247 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004878 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.009250 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.005291 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.008920 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.004092 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (+) 2431 | 0.004749 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006636 | | 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.004247 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | -0.005027 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006141 | | 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.004074 | | 4 1 2 2 | 1 1 1 1 | 31 31 | (-) 2461 | -0.004387 | | 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.007490 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.008819 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.007490 | | 1 1 3 2 | 20 9 1 1 | 58 39 | (-) 3136 | 0.004387 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.006839 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.009570 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004878 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.009250 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.008920 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.005291 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.004092 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.006839 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.009570 | | 4 1 1 1 | 4 7 2 2 | 12 34 | (+) 8355 | 0.005216 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006830 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | -0.004557 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.017490 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.005606 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.008829 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.016521 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | -0.003813 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.010844 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.009383 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.009579 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.013981 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.009058 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.009894 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.007887 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.009066 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | -0.009333 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | 0.012355 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.004546 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.005194 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.005172 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.008479 | | 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | 0.004635 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.004365 | | 3 2 2 2 | 2 11 1 1 | 18 65 | (+) 10035 | 0.005216 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006830 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.004557 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.016521 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.009383 | | 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | 0.003813 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.009579 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.013981 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.009058 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.009894 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.017490 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.005606 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.008829 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.007887 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.009066 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.009333 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.012355 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.004546 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.005194 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.005172 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.008479 | | 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | 0.004635 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.004365 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.010844 | | 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.004394 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.008850 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.004023 | | 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | 0.003835 | | 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.004394 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.008850 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.004023 | | 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | -0.003835 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.007582 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.011369 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.005294 | | 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.004481 | | 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | 0.003975 | | 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | 0.009284 | | 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | -0.004539 | | 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.009284 | | 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.004539 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.007582 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.011369 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.005294 | | 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.004481 | | 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.003975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199112 Printed all double excitations greater than 0.003766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0256 % Double Excitation Contribution (+/-): 0.2389 % / 0.7356 % ||T1||/||T2|| : 10.0808 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 | 32 | | 0.700493 | | 3 2 | 1 1 | 17 | | -0.700493 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | -0.020221 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.020221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.199023 Printed all double excitations greater than 0.019743 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5511 % Double Excitation Contribution (+/-): 0.4216 % / 1.0273 % ||T1||/||T2|| : 8.2473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 9 | | 0.988857 | +-----------------------------------------------------------------------------+ | 7 1 5 2 | 1 1 1 1 | 66 31 | (+) 2496 | -0.029423 | | 1 6 3 5 | 20 1 1 1 | 58 66 | (+) 5323 | -0.029423 | | 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.040039 | | 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.040039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198546 Printed all double excitations greater than 0.024074 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4708722654 12.8130861271 2 0.5948461471 16.1865870541 3 0.6260403791 17.0354252868 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.892918208096404 @@ 5 2 -108.768944326394788 @@ 5 3 -108.737750094372075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7817 % Double Excitation Contribution : 2.2183 % ||T1||/||T2|| : 6.6392 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 | 57 | | -0.675451 | | 7 3 | 1 1 | 73 | | 0.675451 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.032467 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.032467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.197769 Printed all double excitations greater than 0.029788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7898 % Double Excitation Contribution : 4.2102 % ||T1||/||T2|| : 4.7699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.277234 | | 5 1 | 1 2 | 29 | | 0.808731 | | 6 2 | 1 1 | 57 | | 0.324340 | | 7 3 | 1 1 | 73 | | 0.324340 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | -0.049089 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.053969 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.060648 | | 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.043264 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.060648 | | 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | -0.043264 | | 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | -0.042544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.195745 Printed all double excitations greater than 0.041038 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0727 % Double Excitation Contribution : 4.9273 % ||T1||/||T2|| : 4.3926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | -0.529651 | | 5 1 | 1 2 | 29 | | 0.485788 | | 6 2 | 1 1 | 57 | | -0.450528 | | 7 3 | 1 1 | 73 | | -0.450528 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.064836 | | 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | -0.058413 | | 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | -0.058413 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.064836 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.053249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.195011 Printed all double excitations greater than 0.044395 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 58815 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3771309280 10.2622545785 2 0.4171057585 11.3500250515 3 0.5821949594 15.8423307249 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.986659545504949 @@ 5 2 -108.946684714948944 @@ 5 3 -108.781595514096011 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5101 % Double Excitation Contribution (+/-): 0.1517 % / 0.3382 % ||T1||/||T2|| : 14.2523 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 | 57 | | 0.661195 | | 6 2 | 2 1 | 58 | | -0.230911 | | 7 3 | 1 1 | 73 | | 0.661195 | | 7 3 | 2 1 | 74 | | -0.230911 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.002955 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.002955 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010342 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007172 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008417 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006477 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.003245 | | 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | 0.002953 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004030 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003198 | | 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.003208 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.005369 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.002987 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.003818 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003021 | | 1 2 5 2 | 27 2 1 1 | 115 56 | (-) 6440 | 0.003010 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003198 | | 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003208 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.002987 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.003818 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.003021 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.005369 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008417 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.008144 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006477 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.005699 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.002848 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | 0.002953 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005278 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003492 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003165 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.002803 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003117 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005505 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010342 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.007172 | | 7 3 3 3 | 10 3 1 1 | 82 72 | (-) 8247 | 0.003010 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.003245 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004030 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003133 | | 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.003001 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003133 | | 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.003001 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 12881 | 0.003034 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003281 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.002902 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003466 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.005535 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003061 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.005535 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003061 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.007168 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.004758 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.002924 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.007168 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.004758 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.002924 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004158 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003498 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | 0.002875 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.003430 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.003064 | | 6 1 1 2 | 12 6 2 1 | 28 36 | (+) 15813 | 0.002855 | | 6 1 1 2 | 15 6 2 1 | 31 36 | (+) 15816 | 0.002920 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004306 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.006221 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.003022 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.007054 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | -0.002963 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.004962 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.007054 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.004962 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.006135 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003566 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003070 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 19604 | 0.003034 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003281 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.002902 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003466 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.007168 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.004758 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003061 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.005535 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003061 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.002924 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.007168 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.004758 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.002924 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004158 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003498 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.005535 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.007054 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.004962 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.003064 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006135 | | 7 1 1 3 | 12 6 1 1 | 12 44 | (+) 23184 | 0.002855 | | 7 1 1 3 | 15 6 1 1 | 15 44 | (+) 23187 | 0.002920 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003566 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004306 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.006221 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.003022 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.007054 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.002963 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.004962 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.002875 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.003430 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003070 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003198 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003198 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.008144 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005505 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.005699 | | 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.002848 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005278 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003492 | | 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003165 | | 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.002803 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199510 Printed all double excitations greater than 0.002800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4819 % Double Excitation Contribution (+/-): 0.1276 % / 0.3905 % ||T1||/||T2|| : 13.8570 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 | 57 | | -0.669494 | | 6 2 | 2 1 | 58 | | 0.211942 | | 7 3 | 1 1 | 73 | | 0.669494 | | 7 3 | 2 1 | 74 | | -0.211942 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010724 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.007388 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.009891 | | 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | -0.006447 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.002890 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.004033 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.006820 | | 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | 0.003257 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006075 | | 5 2 1 2 | 18 3 1 1 | 18 57 | (-) 6458 | 0.003219 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003613 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.004070 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003629 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003313 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.003823 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003292 | | 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | -0.003267 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003287 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004683 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | 0.003097 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | -0.004265 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | -0.003082 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.002899 | | 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.002904 | | 1 2 5 2 | 27 2 1 1 | 115 56 | (-) 6440 | -0.003254 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003292 | | 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003267 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | -0.003097 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.004265 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.003082 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | -0.002899 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003287 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.004683 | | 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.002904 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.007620 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.003800 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.009891 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.006768 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.006820 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | -0.003564 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.003257 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006075 | | 6 3 2 3 | 14 3 1 1 | 70 72 | (-) 8235 | -0.003219 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.004070 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003629 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003313 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.003823 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | 0.006447 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010724 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.007388 | | 7 3 3 3 | 10 3 1 1 | 82 72 | (-) 8247 | 0.003254 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.002890 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004033 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003613 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 12881 | -0.003108 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | -0.003366 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.002950 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | 0.003524 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005244 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003025 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.007159 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004862 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.002918 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.004048 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.003498 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.004316 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003675 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.004153 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.003244 | | 6 1 1 2 | 12 6 2 1 | 28 36 | (+) 15813 | -0.002929 | | 6 1 1 2 | 15 6 2 1 | 31 36 | (+) 15816 | -0.002901 | | 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | -0.003736 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004550 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.006771 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.003257 | | 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | -0.002920 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.006731 | | 2 1 5 2 | 1 6 1 1 | 69 36 | (-) 15854 | 0.002911 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003125 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.004843 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003013 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003046 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 19604 | 0.003108 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003366 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.002950 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003524 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.004048 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.003498 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.005244 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003025 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.007159 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.004862 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.002918 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004316 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003675 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003013 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.003244 | | 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | 0.003736 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | -0.002920 | | 7 1 1 3 | 12 6 1 1 | 12 44 | (+) 23184 | 0.002929 | | 7 1 1 3 | 15 6 1 1 | 15 44 | (+) 23187 | 0.002901 | | 7 1 1 3 | 10 6 2 1 | 26 44 | (-) 23198 | -0.002911 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004550 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.006771 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.003257 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.006731 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003125 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.004843 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.004153 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003046 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003847 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.003514 | | 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.003012 | | 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | -0.003094 | | 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.003860 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.003436 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.003680 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.003847 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.003514 | | 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.003012 | | 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | 0.003094 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.007620 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.003800 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.006768 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.003860 | | 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.003564 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.003436 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.003680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199481 Printed all double excitations greater than 0.002879 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5971 % Double Excitation Contribution (+/-): 0.4471 % / 0.9558 % ||T1||/||T2|| : 8.3834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.233865 | | 5 1 | 1 2 | 29 | | 0.941863 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.039038 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.039038 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.026166 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.026166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198592 Printed all double excitations greater than 0.023689 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 69 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4015249959 10.9260509337 2 0.7056811084 19.2025597714 3 0.7291445709 19.8410330629 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.962265477566476 @@ 6 2 -108.658109365042506 @@ 6 3 -108.634645902596773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5877 % Double Excitation Contribution : 4.4123 % ||T1||/||T2|| : 4.6544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | 0.945283 | | 6 1 | 2 2 | 18 | | -0.231518 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.099350 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.078574 | | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.048199 | | 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | -0.043985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.195538 Printed all double excitations greater than 0.042011 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5128 % Double Excitation Contribution : 3.4872 % ||T1||/||T2|| : 5.2608 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 | 33 | | 0.972149 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.054819 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.054243 | | 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.040330 | | 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.046487 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.062290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.196482 Printed all double excitations greater than 0.037348 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4066 % Double Excitation Contribution : 5.5934 % ||T1||/||T2|| : 4.1083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.958377 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.051127 | | 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.095945 | | 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.051616 | | 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.096516 | | 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.057279 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.052857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.194326 Printed all double excitations greater than 0.047301 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 69 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3521210330 9.5817007168 2 0.6943897410 18.8953060333 3 0.7260399310 19.7565515150 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.011669440501052 @@ 6 2 -108.669400732498076 @@ 6 3 -108.637750542450490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9126 % Double Excitation Contribution (+/-): 0.3125 % / 0.7749 % ||T1||/||T2|| : 9.5373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | 0.953687 | | 6 1 | 2 2 | 18 | | -0.269599 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.027198 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.037757 | | 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.021243 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.027081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198910 Printed all double excitations greater than 0.020856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8387 % Double Excitation Contribution (+/-): 0.3550 % / 0.8063 % ||T1||/||T2|| : 9.2255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.316187 | | 5 2 | 1 1 | 33 | | 0.915163 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.025400 | | 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.027546 | | 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.023781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.198835 Printed all double excitations greater than 0.021553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2640 % Double Excitation Contribution (+/-): 0.4761 % / 1.2599 % ||T1||/||T2|| : 7.5236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.903126 | | 5 2 | 1 1 | 33 | | -0.354112 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 11 10 1 1 | 67 40 | (+) 4552 | 0.034074 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.042866 | | 1 1 5 2 | 10 21 1 1 | 98 51 | (+) 5848 | 0.031885 | | 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.044314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198256 Printed all double excitations greater than 0.026351 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 69 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4015249959 10.9260509337 2 0.7056811084 19.2025597714 3 0.7291445709 19.8410330629 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.962265477566476 @@ 7 2 -108.658109365042478 @@ 7 3 -108.634645902596972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5877 % Double Excitation Contribution : 4.4123 % ||T1||/||T2|| : 4.6544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | 0.945283 | | 7 1 | 2 2 | 18 | | -0.231518 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.078574 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.099350 | | 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | -0.043985 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.048199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.195538 Printed all double excitations greater than 0.042011 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5128 % Double Excitation Contribution : 3.4872 % ||T1||/||T2|| : 5.2608 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 | 41 | | 0.972149 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.040330 | | 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.046487 | | 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.054819 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.062290 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.054243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.196482 Printed all double excitations greater than 0.037348 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4066 % Double Excitation Contribution : 5.5934 % ||T1||/||T2|| : 4.1083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.958377 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.051616 | | 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.057279 | | 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.096516 | | 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.051127 | | 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.095945 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.052857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.194326 Printed all double excitations greater than 0.047301 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 69 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3521210330 9.5817007168 2 0.6943897410 18.8953060333 3 0.7260399310 19.7565515150 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.011669440501038 @@ 7 2 -108.669400732498090 @@ 7 3 -108.637750542450661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9126 % Double Excitation Contribution (+/-): 0.3125 % / 0.7749 % ||T1||/||T2|| : 9.5373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | 0.953687 | | 7 1 | 2 2 | 18 | | -0.269599 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.027081 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.037757 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.027198 | | 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.021243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198910 Printed all double excitations greater than 0.020856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8387 % Double Excitation Contribution (+/-): 0.3550 % / 0.8063 % ||T1||/||T2|| : 9.2255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.316187 | | 5 3 | 1 1 | 41 | | 0.915163 | +-----------------------------------------------------------------------------+ | 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.023781 | | 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.025400 | | 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.027546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.198835 Printed all double excitations greater than 0.021553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2640 % Double Excitation Contribution (+/-): 0.4761 % / 1.2599 % ||T1||/||T2|| : 7.5236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.903126 | | 5 3 | 1 1 | 41 | | -0.354112 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 11 2 1 1 | 67 40 | (+) 4552 | 0.031885 | | 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.044314 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (+) 5848 | 0.034074 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.042866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198256 Printed all double excitations greater than 0.026351 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25984 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4532906808 12.3346668733 2 0.4708721886 12.8130840372 3 0.8884178113 24.1750784010 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.910499792705181 @@ 8 2 -108.892918284900475 @@ 8 3 -108.475372662225027 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1060 % Double Excitation Contribution : 1.8940 % ||T1||/||T2|| : 7.1972 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 | 33 | | -0.671895 | | 7 2 | 1 1 | 17 | | 0.671896 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 22 8 1 2 | 22 16 | 1747 | -0.005709 | | 5 4 1 1 | 9 8 2 2 | 37 16 | 1762 | 0.005709 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.007147 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.006071 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | -0.006365 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.009514 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.011887 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.009156 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.007814 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.007414 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.006238 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.007811 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007464 | | 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | -0.006381 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.016422 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.009535 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.007814 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.009331 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.007531 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.005676 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.007809 | | 1 3 5 2 | 18 11 1 1 | 106 27 | 3096 | 0.006211 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007495 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.009514 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.011887 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.009156 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.007814 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.007414 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.007531 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.005676 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.006238 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.007811 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007464 | | 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | 0.006381 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.007809 | | 6 2 2 3 | 9 4 1 1 | 65 35 | 3975 | -0.006211 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007495 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.007147 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.006071 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.006365 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.016422 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.009534 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.007814 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.009331 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 6211 | 0.006374 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | 0.006888 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.006142 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | -0.007267 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.015226 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.009970 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | -0.006276 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.011796 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.006276 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.006034 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.015227 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.009970 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.006034 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.009019 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.007784 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.005786 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.011796 | | 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.007449 | | 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | -0.007449 | | 5 4 2 2 | 10 6 1 1 | 42 36 | 9157 | 0.005872 | | 5 4 2 2 | 20 6 1 1 | 52 36 | 9167 | 0.005872 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.014793 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.014793 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.010059 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.010059 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.006336 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 12934 | -0.006374 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | -0.006888 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.006142 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | 0.007267 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.011796 | | 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.006276 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.011796 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | 0.006276 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.015226 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.009970 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.006034 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.015227 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.009970 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.006034 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.009019 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.007783 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.005786 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.014793 | | 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | -0.007449 | | 7 1 1 2 | 12 14 2 1 | 28 44 | 16530 | 0.005872 | | 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.007449 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.014793 | | 5 1 3 2 | 13 14 1 1 | 53 44 | 16555 | -0.005872 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.010059 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.010059 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.006335 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.007147 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.006071 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.007814 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.007294 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.010446 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.006843 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.006183 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.009709 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.006214 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.005767 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.009116 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.006365 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.006301 | | 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.006279 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.007814 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.006351 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.008445 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.007531 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.009929 | | 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | 0.006189 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007791 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.005676 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.015043 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.011377 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.008138 | | 4 1 5 1 | 7 10 1 2 | 55 37 | 21727 | 0.005516 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.007147 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | -0.006071 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.007814 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.015043 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.011377 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.006214 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.008137 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.006183 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.009116 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.006365 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.006301 | | 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.006279 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.007814 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.007294 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.006351 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.008445 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.007531 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.009929 | | 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | -0.006189 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007791 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.005676 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.010446 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.006842 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.009709 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.005767 | | 8 3 1 3 | 6 1 2 1 | 14 70 | 23534 | -0.005516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.198097 Printed all double excitations greater than 0.005505 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7817 % Double Excitation Contribution : 2.2183 % ||T1||/||T2|| : 6.6392 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 | 33 | | 0.675452 | | 7 2 | 1 1 | 17 | | 0.675450 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.032468 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.032468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.197769 Printed all double excitations greater than 0.029788 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3150 % Double Excitation Contribution : 3.6850 % ||T1||/||T2|| : 5.1124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 34 | | 0.668286 | | 7 2 | 2 1 | 18 | | 0.668141 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.029172 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.008886 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009638 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.034713 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.010649 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.007682 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.008383 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.029177 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.008888 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.009635 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.008387 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.034708 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.010647 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.007681 | | 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.011303 | | 6 3 1 1 | 14 2 2 1 | 30 2 | 6323 | -0.007682 | | 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | -0.012456 | | 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | 0.014829 | | 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.012865 | | 5 3 2 1 | 11 2 1 1 | 43 2 | 6336 | 0.009790 | | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.010788 | | 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.014505 | | 5 3 2 1 | 1 3 1 2 | 33 18 | 7654 | -0.015604 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.007688 | | 8 3 3 1 | 4 2 1 1 | 64 2 | 6357 | 0.016062 | | 8 3 3 1 | 5 2 1 1 | 65 2 | 6358 | -0.015784 | | 6 4 1 2 | 2 3 1 1 | 2 33 | 8868 | -0.017742 | | 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.007878 | | 2 4 5 2 | 15 3 1 1 | 83 33 | 8949 | -0.011318 | | 2 4 5 2 | 13 4 1 1 | 81 34 | 9030 | 0.008449 | | 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | -0.012862 | | 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.014824 | | 8 2 2 1 | 3 2 1 1 | 35 2 | 13051 | -0.009788 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.010788 | | 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | 0.014510 | | 8 2 2 1 | 1 3 1 2 | 33 18 | 14377 | -0.015604 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.007688 | | 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | 0.011299 | | 5 2 3 1 | 17 2 1 1 | 57 2 | 13073 | -0.007680 | | 5 2 3 1 | 24 2 1 1 | 64 2 | 13080 | 0.016058 | | 5 2 3 1 | 25 2 1 1 | 65 2 | 13081 | -0.015783 | | 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | -0.012453 | | 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | -0.007879 | | 5 1 3 2 | 27 11 1 1 | 67 41 | 16320 | -0.011320 | | 5 1 3 2 | 25 12 1 1 | 65 42 | 16401 | 0.008451 | | 3 1 5 2 | 1 10 1 1 | 69 40 | 16239 | -0.017745 | | 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.015193 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.037704 | | 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.017018 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.011599 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.026123 | | 8 1 1 1 | 7 9 2 2 | 15 36 | 21631 | -0.008963 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.010835 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.028180 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.020005 | | 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.016575 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.024824 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.009611 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.014847 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.019299 | | 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | -0.018966 | | 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | 0.014145 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.020136 | | 7 1 2 1 | 15 9 1 2 | 31 36 | 21647 | 0.015201 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.034735 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.030462 | | 4 1 5 1 | 8 8 1 2 | 56 35 | 21616 | -0.011752 | | 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.017021 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.034743 | | 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.015196 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.010837 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.030470 | | 8 2 1 2 | 7 14 2 1 | 15 68 | 23423 | -0.011753 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.011601 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.028187 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.020009 | | 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.016578 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.024829 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.009613 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.014850 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.019304 | | 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.018972 | | 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.014147 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.020141 | | 7 2 2 2 | 15 14 1 1 | 31 68 | 23439 | 0.015204 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.037711 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.026130 | | 4 2 5 2 | 8 13 1 1 | 56 67 | 23408 | -0.008965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.196280 Printed all double excitations greater than 0.007679 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51912 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4171053622 11.3500142679 2 0.4527922370 12.3211035285 3 0.8784349126 23.9034299102 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.946685111239546 @@ 8 2 -108.910998236470078 @@ 8 3 -108.485355560877949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4819 % Double Excitation Contribution (+/-): 0.1276 % / 0.3905 % ||T1||/||T2|| : 13.8569 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 | 33 | | 0.669499 | | 6 3 | 2 1 | 34 | | -0.211942 | | 7 2 | 1 1 | 17 | | 0.669490 | | 7 2 | 2 1 | 18 | | -0.211938 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003293 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.004029 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005507 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004443 | | 5 3 1 2 | 27 11 2 1 | 55 27 | (-) 3045 | -0.003345 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.003722 | | 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | 0.003467 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.003862 | | 5 3 1 2 | 9 12 1 1 | 9 28 | (-) 3114 | 0.003043 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.004828 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.006647 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.005099 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004098 | | 1 3 5 2 | 18 11 1 1 | 106 27 | (-) 3096 | 0.003044 | | 1 3 5 2 | 19 11 1 1 | 107 27 | (-) 3097 | 0.003130 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.004030 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005507 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004443 | | 5 2 1 3 | 14 4 1 1 | 14 35 | (-) 3924 | -0.003345 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.003722 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | 0.003565 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | 0.003466 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.003862 | | 5 2 1 3 | 25 4 2 1 | 53 35 | (-) 3963 | 0.003043 | | 6 2 2 3 | 9 4 1 1 | 65 35 | (-) 3975 | 0.003044 | | 6 2 2 3 | 10 4 1 1 | 66 35 | (-) 3976 | 0.003130 | | 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003293 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.007618 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.004827 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.003799 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.006646 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.006769 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.005099 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004098 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 6211 | 0.003109 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003366 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.002951 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003524 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007160 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.004862 | | 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003025 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.002918 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004049 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.003498 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004316 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003676 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.005244 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.004153 | | 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.003244 | | 6 4 1 2 | 12 6 2 1 | 28 36 | (+) 9143 | 0.002929 | | 6 4 1 2 | 15 6 2 1 | 31 36 | (+) 9146 | 0.002901 | | 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.003737 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003013 | | 5 4 2 2 | 20 6 1 1 | 52 36 | (-) 9167 | -0.002911 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004550 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.006772 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.003257 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.003436 | | 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | -0.003125 | | 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | 0.002920 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.006731 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.004843 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003046 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 12934 | 0.003109 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003366 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.002951 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003524 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.005244 | | 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003025 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004049 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.003498 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007159 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.004862 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.002918 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004316 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003676 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.006731 | | 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.003244 | | 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.003737 | | 7 1 1 2 | 12 14 1 1 | 12 44 | (+) 16514 | 0.002929 | | 7 1 1 2 | 15 14 1 1 | 15 44 | (+) 16517 | 0.002901 | | 7 1 1 2 | 12 14 2 1 | 28 44 | (-) 16530 | 0.002911 | | 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | -0.002920 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004550 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.006771 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.003257 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003013 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003436 | | 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | -0.003125 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.004843 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.004153 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003046 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003847 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.003514 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.003267 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.003012 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.004783 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.003277 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.004517 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.002950 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.003096 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.004263 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.003094 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.003082 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.002899 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.003860 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.002889 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.004033 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.003680 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.003287 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.004683 | | 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | -0.002905 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003614 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.007802 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.004352 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003848 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.003514 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.003267 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.003012 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.006769 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.003860 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.007802 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.004352 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.002950 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.003095 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.004263 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.003093 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.003082 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.002900 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.002888 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.004034 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.003680 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.003287 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.004682 | | 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | -0.002906 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003614 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.007619 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.004782 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.003800 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.003277 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.004517 | | 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | -0.003565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199481 Printed all double excitations greater than 0.002879 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3125 % Double Excitation Contribution (+/-): 0.1590 % / 0.5285 % ||T1||/||T2|| : 12.0186 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 | 33 | | 0.675943 | | 7 2 | 1 1 | 17 | | -0.675909 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.004064 | | 5 3 1 2 | 7 11 2 1 | 35 27 | (-) 3025 | -0.003595 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.007069 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.004160 | | 5 3 1 2 | 27 11 2 1 | 55 27 | (-) 3045 | 0.003941 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.004960 | | 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | 0.003561 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004500 | | 5 3 1 2 | 9 12 1 1 | 9 28 | (-) 3114 | 0.003321 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.005549 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007169 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.005252 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004490 | | 7 3 3 2 | 9 11 1 1 | 81 27 | (+) 3071 | -0.003652 | | 7 3 3 2 | 9 11 1 1 | 81 27 | (-) 3071 | -0.003788 | | 1 3 5 2 | 18 11 1 1 | 106 27 | (-) 3096 | -0.003492 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.007069 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004161 | | 5 2 1 3 | 14 4 1 1 | 14 35 | (-) 3924 | -0.003941 | | 5 2 1 3 | 25 4 1 1 | 25 35 | (+) 3935 | 0.003651 | | 5 2 1 3 | 25 4 1 1 | 25 35 | (-) 3935 | 0.003787 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.004961 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.004215 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003561 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004499 | | 5 2 1 3 | 25 4 2 1 | 53 35 | (-) 3963 | -0.003321 | | 6 2 2 3 | 9 4 1 1 | 65 35 | (-) 3975 | 0.003493 | | 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | 0.004064 | | 1 2 5 3 | 6 3 1 1 | 94 34 | (-) 3889 | 0.003595 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.007727 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.005557 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004818 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.007169 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007415 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.005251 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | 0.004491 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003464 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003655 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.004265 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.003646 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.005488 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004265 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.003646 | | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.015909 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.005529 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (+) 6276 | 0.009071 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.012608 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.005924 | | 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | 0.004899 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.004190 | | 5 4 2 2 | 22 5 1 1 | 54 35 | (-) 9086 | 0.005545 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.004627 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.006936 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | -0.003651 | | 2 1 5 3 | 9 21 1 1 | 77 59 | (+) 11101 | -0.003658 | | 2 1 5 3 | 9 21 1 1 | 77 59 | (-) 11101 | 0.005546 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | -0.003464 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | 0.003655 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.005489 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004265 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.003645 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.015908 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.005528 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | 0.004264 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.003645 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.012608 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.005924 | | 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | -0.004898 | | 7 1 1 2 | 14 13 2 1 | 30 43 | (+) 16449 | 0.003658 | | 7 1 1 2 | 14 13 2 1 | 30 43 | (-) 16449 | -0.005546 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004627 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.006936 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003652 | | 3 1 5 2 | 9 2 1 1 | 77 32 | (-) 15583 | -0.005545 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.004185 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004063 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.003594 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.003459 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.004482 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004631 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.005909 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.003851 | | 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003445 | | 8 1 1 1 | 8 13 2 2 | 16 40 | (-) 21856 | 0.003336 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.004581 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.003462 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.004244 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.003787 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003563 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004992 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.003916 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.008325 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.004531 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.004064 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.003595 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.003459 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.007415 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003463 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.008324 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.004531 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.003851 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.004581 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.004244 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.003788 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.003563 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.004992 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003916 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.007722 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.004484 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.004818 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004631 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.005910 | | 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | -0.004215 | | 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003446 | | 8 3 1 3 | 1 3 1 1 | 1 72 | (-) 23633 | -0.003336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.199311 Printed all double excitations greater than 0.003317 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8254 % Double Excitation Contribution (+/-): 0.3094 % / 0.8652 % ||T1||/||T2|| : 9.1727 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 | 33 | | 0.209673 | | 6 3 | 2 1 | 34 | | 0.665696 | | 7 2 | 1 1 | 17 | | 0.209662 | | 7 2 | 2 1 | 18 | | 0.665661 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.011320 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.007104 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.014049 | | 1 3 5 2 | 17 11 1 1 | 105 27 | (-) 3095 | 0.006545 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.011321 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (+) 3959 | 0.018059 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.007104 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (+) 3961 | -0.009075 | | 6 2 2 3 | 8 4 1 1 | 64 35 | (-) 3974 | 0.006546 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.014047 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (+) 3909 | 0.004397 | | 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.006229 | | 6 3 1 1 | 14 2 2 1 | 30 2 | (-) 6323 | 0.004801 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | -0.005763 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.009983 | | 5 3 2 1 | 7 2 1 1 | 39 2 | (-) 6332 | -0.005756 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.009764 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | -0.005411 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.005963 | | 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | 0.005412 | | 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | -0.009774 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.006930 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (+) 8869 | 0.009641 | | 6 4 1 2 | 1 4 1 1 | 1 34 | (+) 8950 | 0.004529 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | 0.005887 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (+) 9031 | -0.006085 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.004999 | | 7 2 1 1 | 15 2 2 1 | 31 2 | (-) 13047 | 0.005755 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.009984 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.009763 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.005964 | | 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.006227 | | 5 2 3 1 | 17 2 1 1 | 57 2 | (-) 13073 | 0.004802 | | 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | -0.009772 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | -0.005763 | | 8 1 2 2 | 4 10 1 1 | 36 40 | (+) 16206 | 0.006099 | | 8 1 2 2 | 2 11 1 1 | 34 41 | (+) 16287 | 0.005956 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | 0.005888 | | 5 1 3 2 | 28 11 1 1 | 68 41 | (+) 16321 | 0.004529 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (+) 16402 | -0.006085 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.005000 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.006930 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (+) 16240 | 0.009642 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.007010 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.016633 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.007913 | | 8 1 1 1 | 4 8 1 2 | 4 35 | (+) 21564 | 0.005405 | | 8 1 1 1 | 1 9 1 2 | 1 36 | (-) 21617 | -0.006720 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.014039 | | 8 1 1 1 | 7 9 2 2 | 15 36 | (-) 21631 | 0.004447 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.006379 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.008106 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.014212 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.007186 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.010475 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.006790 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.008606 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.012735 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.004835 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.007822 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.010116 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.010021 | | 7 1 2 1 | 13 8 1 2 | 29 35 | (+) 21589 | -0.007789 | | 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.009658 | | 7 1 2 1 | 16 8 1 2 | 32 35 | (+) 21592 | 0.007217 | | 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | -0.007298 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.010363 | | 7 1 2 1 | 15 9 1 2 | 31 36 | (-) 21647 | -0.007768 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.015383 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.016089 | | 4 1 5 1 | 8 8 1 2 | 56 35 | (-) 21616 | 0.005830 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.007913 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (+) 23299 | -0.004398 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.015383 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.007010 | | 8 2 1 2 | 4 13 1 1 | 4 67 | (+) 23356 | 0.005406 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (+) 23409 | 0.009076 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.006380 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.016091 | | 8 2 1 2 | 7 14 2 1 | 15 68 | (-) 23423 | 0.005830 | | 8 2 1 2 | 8 14 2 1 | 16 68 | (-) 23424 | -0.006721 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.008104 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.014210 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.007188 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.010477 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.006790 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.008606 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.012737 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.004836 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.007821 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.010118 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.010023 | | 7 2 2 2 | 13 13 1 1 | 29 67 | (+) 23381 | -0.007790 | | 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.009659 | | 7 2 2 2 | 16 13 1 1 | 32 67 | (+) 23384 | 0.007218 | | 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | -0.007299 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.010364 | | 7 2 2 2 | 15 14 1 1 | 31 68 | (-) 23439 | -0.007768 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.016633 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (+) 23407 | -0.018061 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.014041 | | 4 2 5 2 | 8 13 1 1 | 56 67 | (-) 23408 | 0.004447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198822 Printed all double excitations greater than 0.004335 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 112 Number of t2 amplitudes : 29693 Total number of amplitudes in ccsd : 29805 Iter. 1: Coupled cluster RSTAR energy : -109.3637904734783888 Iter. 1: Coupled cluster CCSD energy : -109.3507260785958266 Iter. 2: Coupled cluster CCSD energy : -109.3581865587728146 Iter. 3: Coupled cluster CCSD energy : -109.3593394530287100 Iter. 4: Coupled cluster CCSD energy : -109.3596189531914575 Iter. 5: Coupled cluster CCSD energy : -109.3596568195309828 Iter. 6: Coupled cluster CCSD energy : -109.3596654264688084 Iter. 7: Coupled cluster CCSD energy : -109.3596669413133355 Iter. 8: Coupled cluster CCSD energy : -109.3596670906104862 Iter. 9: Coupled cluster CCSD energy : -109.3596670592881708 Iter. 10: Coupled cluster CCSD energy : -109.3596670673451996 CCSD energy converged to within 0.10D-07 is -109.359667067345 Final 2-norm of the CC vector function: 4.49051871D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9801645072 Total RSTAR energy: -109.3637904735 Total CCSD energy: -109.3596670673 +--------------------------------------------+ ! 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: 29805 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 0.6026239356 16.3982314468 2 0.6818480865 18.5540302553 3 0.7296263515 19.8541429803 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.757043131706027 @@ 1 2 -108.677818980820348 @@ 1 3 -108.630040715846619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2052 % Double Excitation Contribution : 5.7948 % ||T1||/||T2|| : 4.0320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.951535 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.056488 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.085290 | | 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.049689 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.085290 | | 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.049689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.194119 Printed all double excitations greater than 0.048145 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5333 % Double Excitation Contribution : 5.4667 % ||T1||/||T2|| : 4.1584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.669022 | | 2 2 | 1 1 | 55 | | -0.319421 | | 3 3 | 1 1 | 70 | | -0.319421 | | 5 5 | 1 1 | 85 | | 0.526338 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.050943 | | 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | -0.046984 | | 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.049705 | | 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.049705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.194457 Printed all double excitations greater than 0.046762 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9889 % Double Excitation Contribution : 8.0111 % ||T1||/||T2|| : 3.3886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.610969 | | 5 5 | 1 1 | 85 | | -0.726857 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | -0.099041 | | 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | -0.099041 | | 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.067190 | | 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.067190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.191822 Printed all double excitations greater than 0.056608 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 59498 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 0.5575755678 15.1724030016 2 0.6602285801 17.9657335597 3 0.6901135483 18.7789449125 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.802091499540097 @@ 1 2 -108.699438487237671 @@ 1 3 -108.669553519002108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5719 % Double Excitation Contribution (+/-): 0.3544 % / 1.0737 % ||T1||/||T2|| : 8.3081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.951293 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.039673 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.039673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.198567 Printed all double excitations greater than 0.023900 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4852 % Double Excitation Contribution (+/-): 0.2575 % / 1.2573 % ||T1||/||T2|| : 8.0633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | -0.761008 | | 5 5 | 1 1 | 85 | | -0.604130 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | 0.027375 | | 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | 0.027375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.198479 Printed all double excitations greater than 0.024615 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9067 % Double Excitation Contribution (+/-): 0.3198 % / 0.7735 % ||T1||/||T2|| : 9.5115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.677887 | | 3 3 | 1 1 | 70 | | 0.677887 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.027332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.198904 Printed all double excitations greater than 0.020912 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 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 0.5311568501 14.4535131251 2 0.6379254845 17.3588354555 3 0.6594456953 17.9444301793 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.828510217198314 @@ 2 2 -108.721741582865235 @@ 2 3 -108.700221372086645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7921 % Double Excitation Contribution : 10.2079 % ||T1||/||T2|| : 2.9659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.918607 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.111985 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.190967 | | 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.074112 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.077845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.189517 Printed all double excitations greater than 0.063899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5320 % Double Excitation Contribution : 5.4680 % ||T1||/||T2|| : 4.1579 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 | 31 | | 0.203963 | | 2 1 | 1 2 | 16 | | 0.943971 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.071659 | | 1 1 2 1 | 4 22 1 1 | 34 22 | 1735 | -0.047960 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.080597 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.078441 | | 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.046848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.194455 Printed all double excitations greater than 0.046767 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9396 % Double Excitation Contribution : 4.0604 % ||T1||/||T2|| : 4.8609 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 | 31 | | 0.951597 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.062308 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.045134 | | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.046176 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.043305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.195898 Printed all double excitations greater than 0.040301 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 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 0.4412061367 12.0058297003 2 0.6217813104 16.9195301318 3 0.6512016077 17.7200971439 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.918460930691467 @@ 2 2 -108.737885756948060 @@ 2 3 -108.708465459695020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3622 % Double Excitation Contribution (+/-): 0.2342 % / 1.4036 % ||T1||/||T2|| : 7.7497 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.946177 | | 6 5 | 2 1 | 67 | | -0.277332 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.027811 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.057278 | | 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.028216 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.025989 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.032096 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.027478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198355 Printed all double excitations greater than 0.025595 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5527 % Double Excitation Contribution (+/-): 0.3220 % / 1.1252 % ||T1||/||T2|| : 8.2520 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 | 31 | | 0.492360 | | 2 1 | 1 2 | 16 | | 0.844639 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | -0.024248 | | 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.035333 | | 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.037366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198547 Printed all double excitations greater than 0.024060 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5219 % Double Excitation Contribution (+/-): 0.2639 % / 1.2141 % ||T1||/||T2|| : 8.1642 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 | 31 | | 0.833218 | | 2 1 | 1 2 | 16 | | -0.506567 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.027114 | | 1 5 2 5 | 15 7 1 1 | 45 91 | (-) 7335 | -0.026075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198516 Printed all double excitations greater than 0.024315 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 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 0.5311568501 14.4535131251 2 0.6379254845 17.3588354555 3 0.6594456953 17.9444301793 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.828510217198328 @@ 3 2 -108.721741582864780 @@ 3 3 -108.700221372086617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7921 % Double Excitation Contribution : 10.2079 % ||T1||/||T2|| : 2.9659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.918607 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.190967 | | 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.074112 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.111985 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.077845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.189517 Printed all double excitations greater than 0.063899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5320 % Double Excitation Contribution : 5.4680 % ||T1||/||T2|| : 4.1579 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 | 39 | | 0.203963 | | 3 1 | 1 2 | 16 | | 0.943971 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.071659 | | 1 1 3 1 | 11 22 1 1 | 49 22 | 1750 | -0.047960 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.078441 | | 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.046848 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.080597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.194455 Printed all double excitations greater than 0.046767 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9396 % Double Excitation Contribution : 4.0604 % ||T1||/||T2|| : 4.8609 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 | 39 | | 0.951597 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.045134 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.062308 | | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.046176 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.043305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.195898 Printed all double excitations greater than 0.040301 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 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 0.4412061367 12.0058297003 2 0.6217813104 16.9195301318 3 0.6512016077 17.7200971439 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.918460930691481 @@ 3 2 -108.737885756947733 @@ 3 3 -108.708465459694906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3622 % Double Excitation Contribution (+/-): 0.2342 % / 1.4036 % ||T1||/||T2|| : 7.7497 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.946177 | | 7 5 | 2 1 | 67 | | -0.277332 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.032096 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.025989 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.057278 | | 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.028216 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.027811 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.027478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198355 Printed all double excitations greater than 0.025595 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5527 % Double Excitation Contribution (+/-): 0.3220 % / 1.1252 % ||T1||/||T2|| : 8.2520 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 | 39 | | 0.492360 | | 3 1 | 1 2 | 16 | | 0.844639 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | -0.024248 | | 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.037366 | | 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.035333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198547 Printed all double excitations greater than 0.024060 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5219 % Double Excitation Contribution (+/-): 0.2639 % / 1.2141 % ||T1||/||T2|| : 8.1642 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 | 39 | | 0.833218 | | 3 1 | 1 2 | 16 | | -0.506567 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.027114 | | 1 5 3 5 | 22 7 1 1 | 60 91 | (-) 7350 | -0.026075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198516 Printed all double excitations greater than 0.024315 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25992 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 0.7083587070 19.2754209353 2 0.7134185901 19.4131073581 3 0.8972800768 24.4162329129 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.651308360320101 @@ 4 2 -108.646248477230543 @@ 4 3 -108.462386990577698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6791 % Double Excitation Contribution : 4.3209 % ||T1||/||T2|| : 4.7057 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 | 32 | | 0.688077 | | 3 2 | 1 1 | 17 | | 0.688077 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.011473 | | 3 2 1 1 | 5 1 2 1 | 20 1 | 20 | 0.008874 | | 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | 0.009802 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | 0.009802 | | 3 2 1 1 | 1 5 1 2 | 1 20 | 1540 | 0.008874 | | 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | -0.013017 | | 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | -0.010834 | | 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | -0.011089 | | 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | -0.009875 | | 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | 0.011472 | | 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | -0.009576 | | 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | 0.021726 | | 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | -0.013817 | | 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | 0.027441 | | 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | -0.014824 | | 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | 0.011472 | | 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | -0.009576 | | 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | -0.011089 | | 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | 0.013017 | | 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | 0.009875 | | 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | 0.010834 | | 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | -0.014684 | | 4 1 2 2 | 1 9 1 1 | 31 39 | 3109 | -0.016888 | | 4 1 2 2 | 2 9 1 1 | 32 39 | 3110 | 0.009794 | | 4 1 2 2 | 1 10 1 1 | 31 40 | 3190 | 0.009794 | | 4 1 2 2 | 3 11 1 1 | 33 41 | 3273 | -0.011245 | | 1 1 3 2 | 20 1 1 1 | 58 31 | 2488 | -0.010641 | | 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | -0.014684 | | 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | -0.026353 | | 7 1 5 2 | 2 9 1 1 | 67 39 | 3145 | 0.008490 | | 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | 0.021726 | | 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | 0.027441 | | 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | -0.013817 | | 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | -0.014824 | | 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | -0.026353 | | 4 6 2 5 | 1 2 1 1 | 31 67 | 5377 | 0.008490 | | 4 1 1 1 | 3 7 2 2 | 11 34 | 8354 | -0.009879 | | 4 1 1 1 | 6 7 2 2 | 14 34 | 8357 | 0.008439 | | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.040641 | | 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | -0.012651 | | 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | 0.015897 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.039200 | | 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | 0.018193 | | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.031830 | | 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | -0.018939 | | 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | 0.019707 | | 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | -0.027557 | | 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | -0.010688 | | 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | 0.019682 | | 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | -0.009802 | | 3 2 2 2 | 1 11 1 1 | 17 65 | 10034 | -0.009879 | | 3 2 2 2 | 4 11 1 1 | 20 65 | 10037 | 0.008439 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.039200 | | 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | 0.018193 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.031830 | | 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.018939 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.040641 | | 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | -0.012651 | | 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | 0.015897 | | 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | 0.019707 | | 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.027557 | | 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | -0.010688 | | 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | 0.019682 | | 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | -0.009802 | | 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | -0.012293 | | 8 6 2 1 | 2 1 1 2 | 34 17 | 13971 | -0.009315 | | 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | 0.012695 | | 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | -0.008806 | | 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | 0.029493 | | 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | -0.015887 | | 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | -0.012293 | | 7 5 1 2 | 1 10 2 1 | 17 42 | 16029 | -0.009315 | | 3 5 5 2 | 1 9 1 1 | 69 41 | 15998 | -0.008542 | | 3 5 5 2 | 1 11 1 1 | 69 43 | 16164 | 0.009518 | | 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | 0.012695 | | 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | -0.008806 | | 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | 0.029493 | | 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | -0.015887 | | 8 2 2 5 | 1 1 1 1 | 33 69 | 18286 | -0.008542 | | 8 2 2 5 | 3 1 1 1 | 35 69 | 18288 | 0.009518 | | 3 2 5 5 | 1 1 1 1 | 69 69 | 18322 | -0.009378 | | 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | 0.009879 | | 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | 0.009879 | | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.021870 | | 8 5 1 1 | 2 7 2 2 | 10 35 | 21412 | -0.020043 | | 8 5 1 1 | 3 7 2 2 | 11 35 | 21413 | 0.008710 | | 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | -0.034108 | | 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | 0.019338 | | 8 5 1 1 | 7 11 2 2 | 15 39 | 21641 | 0.013015 | | 7 5 2 1 | 5 6 1 2 | 21 34 | 21367 | -0.008362 | | 7 5 2 1 | 2 13 1 2 | 18 41 | 21756 | -0.011094 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.016362 | | 4 5 5 1 | 2 6 1 2 | 50 34 | 21396 | -0.016514 | | 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | -0.026457 | | 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | 0.016223 | | 4 5 5 1 | 7 10 1 2 | 55 38 | 21625 | 0.009932 | | 8 6 1 2 | 5 11 2 1 | 13 67 | 23207 | -0.008362 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.016362 | | 8 6 1 2 | 2 12 1 1 | 2 68 | 23252 | -0.016514 | | 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | -0.026457 | | 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | 0.016223 | | 8 6 1 2 | 7 16 1 1 | 7 72 | 23481 | 0.009932 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.021870 | | 6 6 3 2 | 10 11 1 1 | 42 67 | 23236 | -0.020043 | | 6 6 3 2 | 11 11 1 1 | 43 67 | 23237 | 0.008710 | | 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | -0.034108 | | 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | 0.019338 | | 6 6 3 2 | 15 15 1 1 | 47 71 | 23465 | 0.013015 | | 4 7 5 3 | 2 1 1 1 | 50 73 | 23580 | -0.011094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.195631 Printed all double excitations greater than 0.008315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9837 % Double Excitation Contribution : 4.0163 % ||T1||/||T2|| : 4.8886 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 | 32 | | 0.689300 | | 3 2 | 1 1 | 17 | | -0.689300 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 5 1 2 1 | 20 1 | 20 | -0.009017 | | 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | -0.010333 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | 0.010333 | | 3 2 1 1 | 1 5 1 2 | 1 20 | 1540 | 0.009017 | | 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | 0.013612 | | 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | 0.010959 | | 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | 0.010057 | | 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | 0.010343 | | 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | -0.013612 | | 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | 0.010959 | | 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | -0.010343 | | 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | -0.023193 | | 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | 0.014366 | | 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | -0.029816 | | 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | 0.014818 | | 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | 0.013612 | | 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | 0.010343 | | 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | -0.010959 | | 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | -0.010057 | | 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | 0.013612 | | 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | 0.010343 | | 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | 0.010959 | | 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | 0.015169 | | 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | 0.015169 | | 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | 0.015169 | | 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | -0.015169 | | 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | -0.026821 | | 7 1 5 2 | 2 9 1 1 | 67 39 | 3145 | 0.008899 | | 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | 0.023193 | | 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | 0.029816 | | 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | -0.014366 | | 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | -0.014818 | | 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | 0.026821 | | 4 6 2 5 | 1 2 1 1 | 31 67 | 5377 | -0.008899 | | 4 1 1 1 | 3 7 2 2 | 11 34 | 8354 | 0.009119 | | 4 1 1 1 | 6 7 2 2 | 14 34 | 8357 | -0.008309 | | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.036010 | | 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | 0.012694 | | 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | -0.015209 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.036010 | | 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | -0.017933 | | 2 1 3 1 | 2 18 1 1 | 33 18 | 7512 | 0.008285 | | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.030966 | | 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.019421 | | 2 1 3 1 | 9 7 1 2 | 40 34 | 8383 | 0.008285 | | 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | -0.019696 | | 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.027503 | | 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | 0.010385 | | 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | -0.019844 | | 2 1 3 1 | 13 8 1 2 | 44 35 | 8441 | -0.008150 | | 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | 0.009772 | | 8 1 5 1 | 2 18 1 1 | 48 18 | 7527 | -0.008285 | | 3 2 2 2 | 1 11 1 1 | 17 65 | 10034 | -0.009119 | | 3 2 2 2 | 4 11 1 1 | 20 65 | 10037 | 0.008309 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.036010 | | 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | 0.017933 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.030966 | | 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.019421 | | 2 2 3 2 | 15 11 1 1 | 46 65 | 10063 | 0.008285 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.036010 | | 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | -0.012694 | | 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | 0.015209 | | 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | 0.019696 | | 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.027503 | | 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | -0.010385 | | 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | 0.019844 | | 8 2 5 2 | 4 12 1 1 | 50 66 | 10121 | -0.008150 | | 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | -0.009772 | | 3 5 2 5 | 7 13 1 1 | 23 97 | 11768 | 0.008150 | | 2 5 3 5 | 7 13 1 1 | 38 97 | 11783 | -0.008150 | | 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | 0.011813 | | 8 6 2 1 | 2 1 1 2 | 34 17 | 13971 | 0.009140 | | 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | 0.013497 | | 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | -0.009231 | | 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | 0.031465 | | 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | -0.016035 | | 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | -0.011813 | | 7 5 1 2 | 1 10 2 1 | 17 42 | 16029 | -0.009140 | | 3 5 5 2 | 1 9 1 1 | 69 41 | 15998 | -0.008269 | | 3 5 5 2 | 1 11 1 1 | 69 43 | 16164 | 0.009523 | | 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | -0.013497 | | 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | 0.009231 | | 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | -0.031465 | | 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | 0.016035 | | 8 2 2 5 | 1 1 1 1 | 33 69 | 18286 | 0.008269 | | 8 2 2 5 | 3 1 1 1 | 35 69 | 18288 | -0.009523 | | 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | -0.010686 | | 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | 0.010686 | | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.014679 | | 8 5 1 1 | 2 7 2 2 | 10 35 | 21412 | 0.011617 | | 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | 0.028030 | | 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | -0.014624 | | 8 5 1 1 | 7 11 2 2 | 15 39 | 21641 | -0.010668 | | 8 5 1 1 | 2 13 1 2 | 2 41 | 21740 | 0.008058 | | 7 5 2 1 | 5 6 1 2 | 21 34 | 21367 | 0.009491 | | 7 5 2 1 | 9 7 1 2 | 25 35 | 21427 | 0.008508 | | 7 5 2 1 | 2 13 1 2 | 18 41 | 21756 | 0.008895 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.014679 | | 4 5 5 1 | 2 6 1 2 | 50 34 | 21396 | 0.013845 | | 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | 0.025802 | | 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | -0.014624 | | 4 5 5 1 | 7 10 1 2 | 55 38 | 21625 | -0.009970 | | 8 6 1 2 | 5 11 2 1 | 13 67 | 23207 | -0.009491 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.014679 | | 8 6 1 2 | 2 12 1 1 | 2 68 | 23252 | -0.013845 | | 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | -0.025802 | | 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | 0.014624 | | 8 6 1 2 | 7 16 1 1 | 7 72 | 23481 | 0.009970 | | 7 6 2 2 | 1 12 1 1 | 17 68 | 23267 | -0.008508 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.014679 | | 6 6 3 2 | 10 11 1 1 | 42 67 | 23236 | -0.011617 | | 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | -0.028030 | | 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | 0.014624 | | 6 6 3 2 | 15 15 1 1 | 47 71 | 23465 | 0.010668 | | 8 7 1 3 | 2 2 2 1 | 10 74 | 23596 | -0.008058 | | 4 7 5 3 | 2 1 1 1 | 50 73 | 23580 | -0.008895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.195943 Printed all double excitations greater than 0.008016 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.7569 % Double Excitation Contribution : 88.2431 % ||T1||/||T2|| : 0.3650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 9 | | -0.338832 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | -0.402363 | | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.763908 | | 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | -0.214262 | | 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | -0.214262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.068577 Printed all double excitations greater than 0.187876 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51930 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 0.7014144266 19.0864574532 2 0.7137646171 19.4225232310 3 0.9332480688 25.3949717635 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.658252640723461 @@ 4 2 -108.645902450258660 @@ 4 3 -108.426418998539049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8518 % Double Excitation Contribution (+/-): 0.2192 % / 0.9290 % ||T1||/||T2|| : 9.2786 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 | 32 | | 0.698438 | | 3 2 | 1 1 | 17 | | 0.698438 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 5 1 2 1 | 20 1 | (-) 20 | -0.004518 | | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.004954 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | 0.004954 | | 3 2 1 1 | 1 5 1 2 | 1 20 | (-) 1540 | 0.004518 | | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.005809 | | 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.004720 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (+) 58 | 0.004324 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006856 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | 0.005494 | | 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.005154 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004669 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.011095 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.007039 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.014003 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.007106 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (+) 2431 | 0.004324 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006856 | | 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.005154 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | -0.005494 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.005809 | | 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.004720 | | 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.007806 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.007827 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.007806 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.009113 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.013801 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004669 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.011095 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.014003 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.007039 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.007106 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.009113 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.013801 | | 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | 0.004789 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006309 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.016520 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.006722 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.007771 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.015943 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.009025 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.008930 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.010608 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.016146 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.008589 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.009822 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.007993 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.010067 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | -0.009836 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | 0.014102 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.004511 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.005459 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.005278 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.010035 | | 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | 0.004709 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.004976 | | 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | 0.004789 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006309 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.015943 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.008930 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.010608 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.016146 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.008589 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.009822 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.016520 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.006722 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.007771 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.007993 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.010067 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.009836 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.014102 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.004511 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.005459 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.005278 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.010035 | | 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | 0.004709 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.004976 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.009025 | | 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | -0.006638 | | 8 6 2 1 | 2 1 1 2 | 34 17 | (-) 13971 | -0.004660 | | 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.006751 | | 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | -0.004586 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.015414 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.007875 | | 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | 0.006638 | | 7 5 1 2 | 1 10 2 1 | 17 42 | (-) 16029 | 0.004660 | | 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | 0.005228 | | 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.006751 | | 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | 0.004586 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.015414 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.007875 | | 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | -0.005228 | | 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005208 | | 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005208 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.010124 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.007136 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | 0.006403 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.015815 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.007548 | | 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.005930 | | 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | 0.005496 | | 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.005282 | | 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | 0.004907 | | 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | 0.009752 | | 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | -0.004729 | | 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | 0.005496 | | 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.009752 | | 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.004729 | | 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.005282 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.010124 | | 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | 0.006403 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.007136 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.015815 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.007548 | | 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.005930 | | 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.004907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198848 Printed all double excitations greater than 0.004286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7121 % Double Excitation Contribution (+/-): 0.2327 % / 1.0552 % ||T1||/||T2|| : 8.7546 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 | 32 | | 0.699085 | | 3 2 | 1 1 | 17 | | -0.699085 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.005982 | | 3 2 1 1 | 5 1 2 1 | 20 1 | (-) 20 | 0.004589 | | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | 0.005156 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | 0.005156 | | 3 2 1 1 | 1 5 1 2 | 1 20 | (-) 1540 | 0.004589 | | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.006034 | | 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | -0.004861 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | 0.006034 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.004861 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | -0.005143 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | 0.011777 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.007300 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | 0.014737 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.007723 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006034 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | -0.004861 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006034 | | 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.004861 | | 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | 0.008827 | | 4 1 2 2 | 2 9 1 1 | 32 39 | (-) 3110 | -0.005177 | | 4 1 2 2 | 1 10 1 1 | 31 40 | (-) 3190 | -0.005177 | | 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | 0.005754 | | 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | -0.006393 | | 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | -0.005754 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.010336 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.013999 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005143 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.011777 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.014737 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.007300 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.007723 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.010336 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.013999 | | 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | -0.005150 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006434 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | -0.018746 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.006817 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.007919 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | -0.017434 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.010273 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.008929 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.010554 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.016412 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.008344 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.009675 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | -0.007924 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | 0.010043 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.009713 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.014148 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | -0.005479 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.005207 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.010100 | | 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | -0.004688 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.005002 | | 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | 0.005150 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006434 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.017434 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.008929 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.010554 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.016412 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.008344 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.009675 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.018746 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.006817 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.007919 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.007924 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.010043 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.009713 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.014148 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.005479 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.005207 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.010100 | | 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | 0.004688 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.005002 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.010273 | | 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.006453 | | 8 6 2 1 | 2 1 1 2 | 34 17 | (-) 13971 | 0.004719 | | 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.006560 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.015568 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.008264 | | 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | 0.006453 | | 7 5 1 2 | 1 10 2 1 | 17 42 | (-) 16029 | 0.004719 | | 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | 0.005296 | | 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | 0.006560 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | 0.015568 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.008264 | | 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | 0.005296 | | 3 2 5 5 | 1 1 1 1 | 69 69 | (-) 18322 | -0.005088 | | 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | 0.005221 | | 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005221 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.013119 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.008413 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | -0.010554 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.018112 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | 0.009543 | | 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | 0.006880 | | 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.004834 | | 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | -0.005760 | | 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.009542 | | 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | 0.005212 | | 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | 0.004834 | | 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.009542 | | 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.005212 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.013119 | | 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | 0.010554 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.008413 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.018112 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.009543 | | 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.006880 | | 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.005760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198708 Printed all double excitations greater than 0.004539 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4119 % Double Excitation Contribution (+/-): 0.1425 % / 97.4457 % ||T1||/||T2|| : 0.1572 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 | 32 | | 0.038763 | | 3 2 | 1 1 | 17 | | 0.038763 | | 4 1 | 1 2 | 9 | | 0.137704 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.453373 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.413053 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.413053 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.453373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8799 Printed all single excitations greater than 0.031060 Printed all double excitations greater than 0.197573 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29465 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 0.4589595856 12.4889256219 2 0.5955552158 16.2058817945 3 0.6320633052 17.1993174421 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.900707481698944 @@ 5 2 -108.764111851579287 @@ 5 3 -108.727603762170219 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5318 % Double Excitation Contribution : 3.4682 % ||T1||/||T2|| : 5.2757 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 | 57 | | -0.669964 | | 7 3 | 1 1 | 73 | | 0.669964 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.056656 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.056656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.196501 Printed all double excitations greater than 0.037246 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1662 % Double Excitation Contribution : 4.8338 % ||T1||/||T2|| : 4.4371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.380988 | | 5 1 | 1 2 | 29 | | 0.697981 | | 6 2 | 1 1 | 57 | | 0.386672 | | 7 3 | 1 1 | 73 | | 0.386672 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | -0.045753 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.056172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.195106 Printed all double excitations greater than 0.043972 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1805 % Double Excitation Contribution : 5.8195 % ||T1||/||T2|| : 4.0229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | -0.441952 | | 5 1 | 1 2 | 29 | | 0.629031 | | 6 2 | 1 1 | 57 | | -0.394050 | | 7 3 | 1 1 | 73 | | -0.394050 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.069225 | | 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | -0.052292 | | 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | -0.052292 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.069225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.194093 Printed all double excitations greater than 0.048247 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 58815 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 0.3633826977 9.8881462017 2 0.4066969660 11.0667874001 3 0.5849837405 15.9182173202 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.996284369669283 @@ 5 2 -108.952970101298860 @@ 5 3 -108.774683326814753 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4119 % Double Excitation Contribution (+/-): 0.1498 % / 0.4383 % ||T1||/||T2|| : 13.0020 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 | 57 | | 0.659896 | | 6 2 | 2 1 | 58 | | -0.233727 | | 7 3 | 1 1 | 73 | | 0.659896 | | 7 3 | 2 1 | 74 | | -0.233727 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009679 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005853 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.006987 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.004994 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.003742 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004554 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003344 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.003210 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.006213 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.003596 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003473 | | 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | -0.003221 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003344 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.003596 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.003473 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003210 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.006213 | | 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003221 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.006987 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.008528 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.004994 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.005167 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.003162 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005222 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003399 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003154 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003077 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005633 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.009679 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.005853 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.003742 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004554 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003260 | | 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.003288 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003260 | | 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.003288 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003662 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003210 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003920 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | -0.003551 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.007766 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003958 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.007766 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003958 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008358 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005484 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.003365 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008358 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.005484 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.003365 | | 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | 0.003551 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004807 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.004450 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003719 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003568 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.006412 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003964 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.003153 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.003704 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.008802 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004462 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.008928 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.003659 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | -0.003312 | | 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.003527 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006004 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.008928 | | 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.003659 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006004 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.006046 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003526 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003973 | | 6 6 1 5 | 5 7 1 1 | 5 72 | (-) 18778 | 0.003073 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003662 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.003210 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003920 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008358 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.005484 | | 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | 0.003551 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003958 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003568 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.007766 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003958 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.003365 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.003551 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.008358 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005484 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.003365 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004807 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004450 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003719 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.007766 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.008928 | | 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.003659 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006004 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.003153 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006046 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003526 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.003704 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.008802 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004462 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.008928 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003659 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003312 | | 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.003527 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006004 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.006412 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003964 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003973 | | 7 7 1 5 | 5 7 1 1 | 5 72 | (-) 25501 | 0.003073 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003344 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003344 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.008528 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005633 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.005167 | | 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.003162 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005222 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003399 | | 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003154 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199411 Printed all double excitations greater than 0.003067 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3711 % Double Excitation Contribution (+/-): 0.1079 % / 0.5210 % ||T1||/||T2|| : 12.5703 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 | 57 | | -0.668190 | | 6 2 | 2 1 | 58 | | 0.214668 | | 7 3 | 1 1 | 73 | | 0.668190 | | 7 3 | 2 1 | 74 | | -0.214668 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.009810 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.005754 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.010991 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.003597 | | 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | -0.007208 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.004578 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.007313 | | 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | 0.003901 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006717 | | 5 2 1 2 | 18 3 1 1 | 18 57 | (-) 6458 | 0.003390 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004030 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.004446 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003913 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003565 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.003985 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003210 | | 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | -0.003210 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003477 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005603 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | -0.004513 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | -0.003757 | | 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003312 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003210 | | 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003210 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.004513 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.003757 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003477 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.005603 | | 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003312 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.004926 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.010991 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004899 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.003597 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.007313 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.003901 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006717 | | 6 3 2 3 | 14 3 1 1 | 70 72 | (-) 8235 | -0.003390 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.004446 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003913 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003565 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.003985 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | 0.007208 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.009810 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.005754 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004578 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004030 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | -0.003797 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.003186 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | 0.004017 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003559 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007710 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003972 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.008537 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.005765 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.003379 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.004249 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.003929 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.004755 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004660 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003946 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.003839 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.003616 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.007035 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004201 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.003261 | | 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | -0.004358 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004085 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.009130 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004516 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.008771 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.003573 | | 2 1 5 2 | 1 6 1 1 | 69 36 | (-) 15854 | 0.003474 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003343 | | 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | 0.003675 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.005948 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003959 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003797 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.003186 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004017 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.004249 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.003929 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003839 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003616 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.007710 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003972 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.003559 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.008537 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005765 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.003379 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004755 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004660 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003946 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.003261 | | 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | 0.004358 | | 7 1 1 3 | 10 6 2 1 | 26 44 | (-) 23198 | -0.003474 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004085 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.009130 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004516 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.008771 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003573 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003343 | | 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.003675 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005948 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.007035 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004201 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003959 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003940 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.004644 | | 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.003861 | | 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | -0.004917 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.003990 | | 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.005388 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.003577 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.005460 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.003916 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.003940 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.004644 | | 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.003861 | | 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | 0.004917 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.004926 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.003990 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.004899 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.005388 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.003577 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.005460 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.003916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199370 Printed all double excitations greater than 0.003172 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6164 % Double Excitation Contribution (+/-): 0.2779 % / 1.1057 % ||T1||/||T2|| : 8.4426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.310811 | | 5 1 | 1 2 | 29 | | 0.915000 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.035086 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.035086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.198612 Printed all double excitations greater than 0.023525 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 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 0.4002136165 10.8903664845 2 0.6997551036 19.0413049757 3 0.7308058522 19.8862388273 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.959453450851370 @@ 6 2 -108.659911963791728 @@ 6 3 -108.628861215138528 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3444 % Double Excitation Contribution : 5.6556 % ||T1||/||T2|| : 4.0843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | 0.937661 | | 6 1 | 2 2 | 18 | | -0.236248 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.125793 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.079618 | | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.054489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.194262 Printed all double excitations greater than 0.047563 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7382 % Double Excitation Contribution : 4.2618 % ||T1||/||T2|| : 4.7396 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 | 33 | | 0.968720 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.042285 | | 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.042111 | | 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.046532 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.058761 | | 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.042751 | | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.044368 | | 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.041763 | | 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.043336 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.053689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.195692 Printed all double excitations greater than 0.041288 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8401 % Double Excitation Contribution : 7.1599 % ||T1||/||T2|| : 3.6009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.940144 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.054602 | | 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.095368 | | 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.055271 | | 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.099476 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.057406 | | 5 4 3 1 | 26 3 1 2 | 66 11 | 19507 | 0.060379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.192707 Printed all double excitations greater than 0.053516 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 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 0.3496312016 9.5139489584 2 0.6896087101 18.7652075658 3 0.7228886143 19.6707998250 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.010035865750496 @@ 6 2 -108.670058357218565 @@ 6 3 -108.636778453033912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7765 % Double Excitation Contribution (+/-): 0.2369 % / 0.9866 % ||T1||/||T2|| : 8.9850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | 0.950721 | | 6 1 | 2 2 | 18 | | -0.276273 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.026183 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.044426 | | 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.023315 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.024456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198773 Printed all double excitations greater than 0.022123 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7376 % Double Excitation Contribution (+/-): 0.2794 % / 0.9830 % ||T1||/||T2|| : 8.8437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.251824 | | 5 2 | 1 1 | 33 | | 0.935724 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.022539 | | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.023226 | | 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.024354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.198734 Printed all double excitations greater than 0.022472 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8608 % Double Excitation Contribution (+/-): 0.2423 % / 1.8970 % ||T1||/||T2|| : 6.7636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.900264 | | 5 2 | 1 1 | 33 | | -0.288410 | | 6 1 | 2 2 | 18 | | 0.262256 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.043961 | | 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.046458 | | 6 1 1 1 | 5 23 2 1 | 21 23 | (-) 11162 | 0.041253 | | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.031083 | | 5 4 3 1 | 26 3 1 2 | 66 11 | (-) 19507 | 0.031725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197849 Printed all double excitations greater than 0.029252 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 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 0.4002136165 10.8903664845 2 0.6997551036 19.0413049757 3 0.7308058522 19.8862388273 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.959453450851385 @@ 7 2 -108.659911963791771 @@ 7 3 -108.628861215138073 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3444 % Double Excitation Contribution : 5.6556 % ||T1||/||T2|| : 4.0843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | 0.937661 | | 7 1 | 2 2 | 18 | | -0.236248 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.079618 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.125793 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.054489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.194262 Printed all double excitations greater than 0.047563 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7382 % Double Excitation Contribution : 4.2618 % ||T1||/||T2|| : 4.7396 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 | 41 | | 0.968720 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.042285 | | 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.042111 | | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.044368 | | 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.041763 | | 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.043336 | | 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.042751 | | 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.046532 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.053689 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.058761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.195692 Printed all double excitations greater than 0.041288 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8401 % Double Excitation Contribution : 7.1599 % ||T1||/||T2|| : 3.6009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.940144 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.055271 | | 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.099476 | | 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.054602 | | 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.095368 | | 5 4 2 1 | 19 3 1 2 | 51 11 | 10196 | 0.060379 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.057406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.192707 Printed all double excitations greater than 0.053516 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 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 0.3496312016 9.5139489584 2 0.6896087101 18.7652075658 3 0.7228886143 19.6707998250 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.010035865750510 @@ 7 2 -108.670058357218551 @@ 7 3 -108.636778453033543 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7765 % Double Excitation Contribution (+/-): 0.2369 % / 0.9866 % ||T1||/||T2|| : 8.9850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | 0.950721 | | 7 1 | 2 2 | 18 | | -0.276273 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.024456 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.044426 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.026183 | | 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.023315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198773 Printed all double excitations greater than 0.022123 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7376 % Double Excitation Contribution (+/-): 0.2794 % / 0.9830 % ||T1||/||T2|| : 8.8437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.251824 | | 5 3 | 1 1 | 41 | | 0.935724 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.023226 | | 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.022539 | | 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.024354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.198734 Printed all double excitations greater than 0.022472 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8608 % Double Excitation Contribution (+/-): 0.2423 % / 1.8970 % ||T1||/||T2|| : 6.7636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.900264 | | 5 3 | 1 1 | 41 | | -0.288410 | | 7 1 | 2 2 | 18 | | 0.262256 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.046458 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.043961 | | 5 4 2 1 | 19 3 1 2 | 51 11 | (-) 10196 | 0.031725 | | 8 1 2 1 | 4 23 1 1 | 36 23 | (-) 15659 | 0.041253 | | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.031083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197849 Printed all double excitations greater than 0.029252 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25984 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 0.4447645425 12.1026588499 2 0.4589595824 12.4889255323 3 0.8788284070 23.9141374384 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.914902524810060 @@ 8 2 -108.900707484989127 @@ 8 3 -108.480838660313651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5234 % Double Excitation Contribution : 2.4766 % ||T1||/||T2|| : 6.2752 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 | 33 | | -0.669088 | | 7 2 | 1 1 | 17 | | 0.669088 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.009198 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.007754 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | -0.010099 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.012538 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.010680 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.009386 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.010572 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.006850 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.006792 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.008089 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008008 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.017137 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.009953 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.010572 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.009724 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.011015 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.007906 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.010218 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008131 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.012538 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.010680 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.009386 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.010572 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.006850 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.011015 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.007906 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.006792 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.008089 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008008 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.010218 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008131 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.009198 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.007754 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.010099 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.017137 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.009953 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.010572 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.009724 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | 0.007793 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | -0.007983 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.016949 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.011400 | | 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.006662 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | -0.007911 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.015779 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.007911 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.006573 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.016949 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.011400 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.006573 | | 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.006662 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.009081 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.009510 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.007979 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.015779 | | 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.008675 | | 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | -0.008675 | | 5 4 2 2 | 10 6 1 1 | 42 36 | 9157 | 0.006893 | | 5 4 2 2 | 20 6 1 1 | 52 36 | 9167 | 0.006893 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.018285 | | 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.007371 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.018285 | | 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.007371 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.012110 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.012110 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008592 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | -0.007793 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | 0.007983 | | 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.006662 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.015779 | | 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.007911 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.015779 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | 0.007911 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.016949 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.011400 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.006573 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.016949 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.011400 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.006573 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.009081 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.009510 | | 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.006662 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.007979 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.018285 | | 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.007371 | | 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | -0.008675 | | 7 1 1 2 | 12 14 2 1 | 28 44 | 16530 | 0.006893 | | 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.008675 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.018285 | | 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.007371 | | 5 1 3 2 | 13 14 1 1 | 53 44 | 16555 | -0.006893 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.012110 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.012110 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008592 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.009198 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.007754 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.010572 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.010461 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009506 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008038 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.011627 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008162 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.006716 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.009911 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.010099 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.007698 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.010572 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.007588 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.009549 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.011015 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.011272 | | 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | 0.006796 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008157 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.007906 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.011715 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.015962 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.008201 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.009198 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | -0.007754 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.010572 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.007588 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.011715 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.015962 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008162 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.008201 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008038 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.009911 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.010099 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.007698 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.010572 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.010461 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.009549 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.011015 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.011272 | | 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | -0.006796 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008157 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.007906 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009506 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.011627 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.006716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.197508 Printed all double excitations greater than 0.006295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5318 % Double Excitation Contribution : 3.4682 % ||T1||/||T2|| : 5.2758 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 | 33 | | 0.669963 | | 7 2 | 1 1 | 17 | | 0.669963 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.056653 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.056653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.196501 Printed all double excitations greater than 0.037246 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3978 % Double Excitation Contribution : 5.6022 % ||T1||/||T2|| : 4.1049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 34 | | 0.659681 | | 7 2 | 2 1 | 18 | | 0.659546 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.053848 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.053857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.194317 Printed all double excitations greater than 0.047338 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51912 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 0.4066965839 11.0667770006 2 0.4395750338 11.9614451326 3 0.8686384881 23.6368556400 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.952970483472726 @@ 8 2 -108.920092033589398 @@ 8 3 -108.491028579219062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3711 % Double Excitation Contribution (+/-): 0.1079 % / 0.5210 % ||T1||/||T2|| : 12.5703 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 | 33 | | 0.668188 | | 6 3 | 2 1 | 34 | | -0.214672 | | 7 2 | 1 1 | 17 | | 0.668188 | | 7 2 | 2 1 | 18 | | -0.214672 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003211 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.003603 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005236 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.003922 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.004776 | | 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | 0.003443 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004230 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.006146 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.006457 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.005428 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.003964 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.003603 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005236 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.003922 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.004776 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | 0.003443 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004230 | | 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003211 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.004927 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.006146 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.006457 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.004900 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.005428 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.003964 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003798 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.003185 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004017 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.008536 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.005765 | | 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.003559 | | 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003972 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003836 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003615 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.003379 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004249 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.003929 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004757 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.004660 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.003946 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007712 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.007034 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.004201 | | 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.003260 | | 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.004358 | | 5 4 2 2 | 20 6 1 1 | 52 36 | (-) 9167 | -0.003474 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004085 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.009131 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004517 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.003577 | | 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | -0.003343 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.003674 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.008772 | | 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.003574 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.005948 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003958 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003798 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.003185 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004017 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007712 | | 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003972 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004249 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.003929 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.008536 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.005765 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.003379 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004757 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.004660 | | 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | 0.003559 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.003946 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003836 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003615 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.008772 | | 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.003574 | | 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.003260 | | 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.004358 | | 7 1 1 2 | 12 14 2 1 | 28 44 | (-) 16530 | 0.003474 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004085 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.009131 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004517 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003577 | | 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | -0.003343 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.003674 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.005948 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.007034 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.004201 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003958 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003940 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004644 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.003211 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.003860 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003923 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004337 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.005432 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.003817 | | 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003311 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.004514 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.004921 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.003757 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005388 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003562 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.004579 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005461 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.003475 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.005604 | | 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | -0.003312 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.004029 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.003916 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.007651 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.005952 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003940 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004644 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.003211 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.003860 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.004900 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005388 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003562 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.007651 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.005952 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.003817 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.004514 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.004921 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.003757 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.003923 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.004579 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005461 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.003475 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.005604 | | 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | -0.003312 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.004029 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.003916 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.004927 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004337 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.005432 | | 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199370 Printed all double excitations greater than 0.003172 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9951 % Double Excitation Contribution (+/-): 0.1335 % / 0.8714 % ||T1||/||T2|| : 9.9252 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 | 33 | | 0.673520 | | 7 2 | 1 1 | 17 | | -0.673520 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.028609 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.028609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020049 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3444 % Double Excitation Contribution (+/-): 0.2516 % / 1.4039 % ||T1||/||T2|| : 7.7073 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 | 33 | | 0.214720 | | 6 3 | 2 1 | 34 | | 0.661715 | | 7 2 | 1 1 | 17 | | 0.214716 | | 7 2 | 2 1 | 18 | | 0.661702 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.026552 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.026552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198338 Printed all double excitations greater than 0.025734 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 112 Number of t2 amplitudes : 29693 Total number of amplitudes in ccsd : 29805 Iter. 1: Coupled cluster RSTAR energy : -109.3596670673451996 Iter. 1: Coupled cluster CC3 energy : -109.3780580727770086 Iter. 2: Coupled cluster CC3 energy : -109.3770146295833143 Iter. 3: Coupled cluster CC3 energy : -109.3775137650071798 Iter. 4: Coupled cluster CC3 energy : -109.3775379553998448 Iter. 5: Coupled cluster CC3 energy : -109.3775403213277713 Iter. 6: Coupled cluster CC3 energy : -109.3775419287565711 Iter. 7: Coupled cluster CC3 energy : -109.3775428400542467 Iter. 8: Coupled cluster CC3 energy : -109.3775429197460056 Iter. 9: Coupled cluster CC3 energy : -109.3775429485951776 Iter. 10: Coupled cluster CC3 energy : -109.3775429559960486 CC3 energy converged to within 0.10D-07 is -109.377542955996 Final 2-norm of the CC vector function: 1.94235582D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9801645072 Total RSTAR energy: -109.3596670673 Total CC3 energy: -109.3775429560 +--------------------------------------------+ ! 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: 29805 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= 0.729626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5978944562 16.2695357641 2 0.6770342203 18.4230382921 3 0.7253093204 19.7366705896 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.779648499816787 @@ 1 2 -108.700508735687521 @@ 1 3 -108.652233635555106 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2848 % Double Excitation Contribution : 7.7152 % ||T1||/||T2|| : 3.4585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.941906 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.070472 | | 6 1 5 2 | 1 1 1 1 | 66 31 | 8504 | 0.055801 | | 7 1 5 3 | 1 1 1 1 | 66 39 | 11833 | 0.055801 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.101131 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.101131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.192130 Printed all double excitations greater than 0.055553 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9599 % Double Excitation Contribution : 7.0401 % ||T1||/||T2|| : 3.6338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.655441 | | 2 2 | 1 1 | 55 | | -0.330865 | | 3 3 | 1 1 | 70 | | -0.330865 | | 5 5 | 1 1 | 85 | | 0.516785 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.058754 | | 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.056169 | | 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.056169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.192831 Printed all double excitations greater than 0.053066 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0545 % Double Excitation Contribution : 11.9455 % ||T1||/||T2|| : 2.7150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.603967 | | 5 5 | 1 1 | 85 | | -0.704994 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | -0.127792 | | 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | -0.127792 | | 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.080680 | | 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.080680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.187675 Printed all double excitations greater than 0.069125 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= 0.725309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.597892 16.269469 2 0.677039 18.423169 3 0.725317 19.736877 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.652226034523210 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2851 % Double Excitation Contribution : 7.7149 % ||T1||/||T2|| : 3.4586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.941906 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.070469 | | 6 1 5 2 | 1 1 1 1 | 66 31 | 8504 | 0.055800 | | 7 1 5 3 | 1 1 1 1 | 66 39 | 11833 | 0.055800 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.101127 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.101127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.192130 Printed all double excitations greater than 0.055552 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9602 % Double Excitation Contribution : 7.0398 % ||T1||/||T2|| : 3.6339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.655471 | | 2 2 | 1 1 | 55 | | -0.330866 | | 3 3 | 1 1 | 70 | | -0.330866 | | 5 5 | 1 1 | 85 | | 0.516743 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.058761 | | 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.056176 | | 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.056176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.192832 Printed all double excitations greater than 0.053065 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0608 % Double Excitation Contribution : 11.9392 % ||T1||/||T2|| : 2.7158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.603970 | | 5 5 | 1 1 | 85 | | -0.705035 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | -0.127748 | | 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | -0.127748 | | 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.080654 | | 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.080654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.187681 Printed all double excitations greater than 0.069106 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= 0.677039 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.597952 16.271095 2 0.677133 18.425716 Converged root to diff. -0.000094 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.700410349334078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3278 % Double Excitation Contribution : 7.6722 % ||T1||/||T2|| : 3.4690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.942155 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.070099 | | 6 1 5 2 | 1 1 1 1 | 66 31 | 8504 | 0.055618 | | 7 1 5 3 | 1 1 1 1 | 66 39 | 11833 | 0.055618 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.100772 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.100772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.192175 Printed all double excitations greater than 0.055397 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9934 % Double Excitation Contribution : 7.0066 % ||T1||/||T2|| : 3.6431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.655817 | | 2 2 | 1 1 | 55 | | -0.330535 | | 3 3 | 1 1 | 70 | | -0.330535 | | 5 5 | 1 1 | 85 | | 0.516979 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.058596 | | 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.056059 | | 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.056059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.192866 Printed all double excitations greater than 0.052940 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.597952 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.598041 16.273511 Converged root to diff. -0.000089 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.779502423131376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3916 % Double Excitation Contribution : 7.6084 % ||T1||/||T2|| : 3.4847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.942519 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.069579 | | 6 1 5 2 | 1 1 1 1 | 66 31 | 8504 | 0.055341 | | 7 1 5 3 | 1 1 1 1 | 66 39 | 11833 | 0.055341 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.100256 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.100256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.192241 Printed all double excitations greater than 0.055167 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 59498 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= 0.690114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5536344083 15.0651585951 2 0.6570413236 17.8790038992 3 0.6829381952 18.5836936221 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.823908547733225 @@ 1 2 -108.720501632361703 @@ 1 3 -108.694604760764079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1598 % Double Excitation Contribution (+/-): 0.4611 % / 1.3791 % ||T1||/||T2|| : 7.3036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.948851 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.046146 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.046146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.198151 Printed all double excitations greater than 0.027131 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0268 % Double Excitation Contribution (+/-): 0.3289 % / 1.6443 % ||T1||/||T2|| : 7.0484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | -0.758914 | | 5 5 | 1 1 | 85 | | -0.600844 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.029429 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.029429 | | 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | 0.030989 | | 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | 0.030989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.198017 Printed all double excitations greater than 0.028094 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6041 % Double Excitation Contribution (+/-): 0.4170 % / 0.9789 % ||T1||/||T2|| : 8.4047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.680129 | | 3 3 | 1 1 | 70 | | 0.680129 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.033412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.198599 Printed all double excitations greater than 0.023630 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= 0.682938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.553623 15.064849 2 0.657031 17.878723 3 0.682949 18.583995 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.694593677564683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1597 % Double Excitation Contribution (+/-): 0.4611 % / 1.3792 % ||T1||/||T2|| : 7.3034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.948866 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.046148 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.046148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.198151 Printed all double excitations greater than 0.027131 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0269 % Double Excitation Contribution (+/-): 0.3289 % / 1.6442 % ||T1||/||T2|| : 7.0485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | -0.758913 | | 5 5 | 1 1 | 85 | | -0.600862 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.029429 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.029429 | | 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | 0.030989 | | 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | 0.030989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.198017 Printed all double excitations greater than 0.028093 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6041 % Double Excitation Contribution (+/-): 0.4170 % / 0.9788 % ||T1||/||T2|| : 8.4047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.680133 | | 3 3 | 1 1 | 70 | | 0.680133 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.033412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.198599 Printed all double excitations greater than 0.023630 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= 0.657031 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.553663 15.065946 2 0.657074 17.879906 Converged root to diff. -0.000043 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.720468489830566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1640 % Double Excitation Contribution (+/-): 0.4598 % / 1.3762 % ||T1||/||T2|| : 7.3121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.948916 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.046083 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.046083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.198156 Printed all double excitations greater than 0.027100 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0320 % Double Excitation Contribution (+/-): 0.3279 % / 1.6401 % ||T1||/||T2|| : 7.0579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | -0.758903 | | 5 5 | 1 1 | 85 | | -0.600920 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.029378 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.029378 | | 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | 0.030956 | | 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | 0.030956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.198022 Printed all double excitations greater than 0.028057 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.553663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.553778 15.069053 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.553778 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.553778 15.069057 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.823765269355491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1804 % Double Excitation Contribution (+/-): 0.4555 % / 1.3642 % ||T1||/||T2|| : 7.3455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.949063 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.045813 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.045813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.198172 Printed all double excitations greater than 0.026979 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 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= 0.659446 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5254205211 14.2974196714 2 0.6341742543 17.2567592908 3 0.6501071332 17.6903149797 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.852122434897353 @@ 2 2 -108.743368701659818 @@ 2 3 -108.727435822776286 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0025 % Double Excitation Contribution : 14.9975 % ||T1||/||T2|| : 2.3807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.892667 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.142503 | | 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | -0.079059 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.242752 | | 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.088822 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.105148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.184394 Printed all double excitations greater than 0.077453 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8955 % Double Excitation Contribution : 7.1045 % ||T1||/||T2|| : 3.6160 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 | 31 | | 0.195981 | | 2 1 | 1 2 | 16 | | 0.936173 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.086378 | | 1 1 2 1 | 4 22 1 1 | 34 22 | 1735 | -0.054894 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.094714 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.091499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.192765 Printed all double excitations greater than 0.053309 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7762 % Double Excitation Contribution : 5.2238 % ||T1||/||T2|| : 4.2595 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 | 31 | | 0.942352 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.073381 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.054621 | | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.056356 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.052657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.194706 Printed all double excitations greater than 0.045711 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= 0.650107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.525445 14.298082 2 0.634185 17.257042 3 0.650147 17.691405 Converged root to diff. -0.000040 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.727395765898635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0182 % Double Excitation Contribution : 14.9818 % ||T1||/||T2|| : 2.3822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.892759 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.142397 | | 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | -0.079024 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.242600 | | 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.088788 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.105085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.184411 Printed all double excitations greater than 0.077413 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9014 % Double Excitation Contribution : 7.0986 % ||T1||/||T2|| : 3.6176 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 | 31 | | 0.196005 | | 2 1 | 1 2 | 16 | | 0.936202 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.086321 | | 1 1 2 1 | 4 22 1 1 | 34 22 | 1735 | -0.054869 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.094669 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.091453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.192771 Printed all double excitations greater than 0.053287 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7802 % Double Excitation Contribution : 5.2198 % ||T1||/||T2|| : 4.2612 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 | 31 | | 0.942394 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.073342 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.054589 | | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.056324 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.052626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.194710 Printed all double excitations greater than 0.045694 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= 0.634185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.525487 14.299224 2 0.634198 17.257407 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.743344887066129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0488 % Double Excitation Contribution : 14.9512 % ||T1||/||T2|| : 2.3850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.892932 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.142200 | | 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | -0.078936 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.242284 | | 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.088724 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.104929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.184444 Printed all double excitations greater than 0.077333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9126 % Double Excitation Contribution : 7.0874 % ||T1||/||T2|| : 3.6207 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 | 31 | | 0.195997 | | 2 1 | 1 2 | 16 | | 0.936268 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.086206 | | 1 1 2 1 | 4 22 1 1 | 34 22 | 1735 | -0.054826 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.094575 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.091366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.192782 Printed all double excitations greater than 0.053244 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.525487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.525765 14.306805 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.525765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.525765 14.306789 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.851778109844361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2416 % Double Excitation Contribution : 14.7584 % ||T1||/||T2|| : 2.4033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.894015 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.141006 | | 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | -0.078404 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.240315 | | 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.088299 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.103934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.184653 Printed all double excitations greater than 0.076833 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 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= 0.651202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4398545358 11.9690507697 2 0.6177310529 16.8093170202 3 0.6438965957 17.5213176580 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.937688420214215 @@ 2 2 -108.759811903047066 @@ 2 3 -108.733646360264004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7715 % Double Excitation Contribution (+/-): 0.3022 % / 1.9263 % ||T1||/||T2|| : 6.6237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.943045 | | 6 5 | 2 1 | 67 | | -0.277684 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.034115 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.073077 | | 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.033993 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.030759 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.037538 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.036818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.197759 Printed all double excitations greater than 0.029856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1691 % Double Excitation Contribution (+/-): 0.4118 % / 1.4191 % ||T1||/||T2|| : 7.3224 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 | 31 | | 0.559106 | | 2 1 | 1 2 | 16 | | 0.798576 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | -0.027676 | | 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.039081 | | 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.041724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198161 Printed all double excitations greater than 0.027062 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9845 % Double Excitation Contribution (+/-): 0.3473 % / 1.6681 % ||T1||/||T2|| : 6.9726 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 | 31 | | 0.802845 | | 2 1 | 1 2 | 16 | | -0.550245 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.033654 | | 1 5 2 5 | 15 7 1 1 | 45 91 | (-) 7335 | -0.031689 | | 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.029271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.197974 Printed all double excitations greater than 0.028393 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= 0.643897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439845 11.968799 2 0.617723 16.809086 3 0.643900 17.521408 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.733643037870749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7715 % Double Excitation Contribution (+/-): 0.3022 % / 1.9263 % ||T1||/||T2|| : 6.6237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.943046 | | 6 5 | 2 1 | 67 | | -0.277681 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.034115 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.073078 | | 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.033993 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.030759 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.037539 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.036817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.197759 Printed all double excitations greater than 0.029856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1685 % Double Excitation Contribution (+/-): 0.4118 % / 1.4197 % ||T1||/||T2|| : 7.3212 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 | 31 | | 0.558637 | | 2 1 | 1 2 | 16 | | 0.798910 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | -0.027678 | | 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.039099 | | 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.041739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198160 Printed all double excitations greater than 0.027067 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9850 % Double Excitation Contribution (+/-): 0.3473 % / 1.6677 % ||T1||/||T2|| : 6.9734 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 | 31 | | 0.803103 | | 2 1 | 1 2 | 16 | | -0.549860 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.033652 | | 1 5 2 5 | 15 7 1 1 | 45 91 | (-) 7335 | -0.031683 | | 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.029252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.197975 Printed all double excitations greater than 0.028390 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= 0.617723 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439897 11.970210 2 0.617783 16.810729 Converged root to diff. -0.000060 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.759760007038082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7783 % Double Excitation Contribution (+/-): 0.3013 % / 1.9204 % ||T1||/||T2|| : 6.6341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.943091 | | 6 5 | 2 1 | 67 | | -0.277652 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.034032 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.072911 | | 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.033945 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.030694 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.037461 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.036741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.197766 Printed all double excitations greater than 0.029811 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1744 % Double Excitation Contribution (+/-): 0.4106 % / 1.4151 % ||T1||/||T2|| : 7.3332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.558501 | | 2 1 | 1 2 | 16 | | 0.799047 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | -0.027621 | | 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.039020 | | 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.041656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198166 Printed all double excitations greater than 0.027023 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.439897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440137 11.976738 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.440137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440137 11.976745 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 -108.937405676225424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8143 % Double Excitation Contribution (+/-): 0.2975 % / 1.8881 % ||T1||/||T2|| : 6.6897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.943332 | | 6 5 | 2 1 | 67 | | -0.277456 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.033665 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.071978 | | 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.033669 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.030377 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.037095 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.036214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.197802 Printed all double excitations greater than 0.029568 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 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= 0.659446 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5254205211 14.2974196714 2 0.6341742543 17.2567592908 3 0.6501071332 17.6903149797 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.852122434897367 @@ 3 2 -108.743368701659904 @@ 3 3 -108.727435822776272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0025 % Double Excitation Contribution : 14.9975 % ||T1||/||T2|| : 2.3807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.892667 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.242752 | | 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.088822 | | 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | -0.079059 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.142503 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.105148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.184394 Printed all double excitations greater than 0.077453 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8955 % Double Excitation Contribution : 7.1045 % ||T1||/||T2|| : 3.6160 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 | 39 | | 0.195981 | | 3 1 | 1 2 | 16 | | 0.936173 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.086378 | | 1 1 3 1 | 11 22 1 1 | 49 22 | 1750 | -0.054894 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.091499 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.094714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.192765 Printed all double excitations greater than 0.053309 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7762 % Double Excitation Contribution : 5.2238 % ||T1||/||T2|| : 4.2595 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 | 39 | | 0.942352 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.054621 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.073381 | | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.056356 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.052657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.194706 Printed all double excitations greater than 0.045711 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= 0.650107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.525445 14.298082 2 0.634185 17.257042 3 0.650147 17.691405 Converged root to diff. -0.000040 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.727395765898621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0182 % Double Excitation Contribution : 14.9818 % ||T1||/||T2|| : 2.3822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.892759 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.242600 | | 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.088788 | | 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | -0.079024 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.142397 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.105085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.184411 Printed all double excitations greater than 0.077413 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9014 % Double Excitation Contribution : 7.0986 % ||T1||/||T2|| : 3.6176 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 | 39 | | 0.196005 | | 3 1 | 1 2 | 16 | | 0.936202 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.086321 | | 1 1 3 1 | 11 22 1 1 | 49 22 | 1750 | -0.054869 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.091453 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.094669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.192771 Printed all double excitations greater than 0.053287 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7802 % Double Excitation Contribution : 5.2198 % ||T1||/||T2|| : 4.2612 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 | 39 | | 0.942394 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.054589 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.073342 | | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.056324 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.052626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.194710 Printed all double excitations greater than 0.045694 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= 0.634185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.525487 14.299224 2 0.634198 17.257407 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.743344887066215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0488 % Double Excitation Contribution : 14.9512 % ||T1||/||T2|| : 2.3850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.892932 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.242284 | | 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.088724 | | 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | -0.078936 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.142200 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.104929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.184444 Printed all double excitations greater than 0.077333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9126 % Double Excitation Contribution : 7.0874 % ||T1||/||T2|| : 3.6207 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 | 39 | | 0.195997 | | 3 1 | 1 2 | 16 | | 0.936268 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.086206 | | 1 1 3 1 | 11 22 1 1 | 49 22 | 1750 | -0.054826 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.091366 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.094575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.192782 Printed all double excitations greater than 0.053244 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.525487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.525765 14.306805 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.525765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.525765 14.306789 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.851778109844389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2416 % Double Excitation Contribution : 14.7584 % ||T1||/||T2|| : 2.4033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.894015 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.240315 | | 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.088299 | | 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | -0.078404 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.141006 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.103934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.184653 Printed all double excitations greater than 0.076833 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 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= 0.651202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4398545358 11.9690507697 2 0.6177310529 16.8093170202 3 0.6438965957 17.5213176580 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.937688420214243 @@ 3 2 -108.759811903047108 @@ 3 3 -108.733646360264018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7715 % Double Excitation Contribution (+/-): 0.3022 % / 1.9263 % ||T1||/||T2|| : 6.6237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.943045 | | 7 5 | 2 1 | 67 | | -0.277684 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.037538 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.030759 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.073077 | | 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.033993 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.034115 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.036818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.197759 Printed all double excitations greater than 0.029856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1691 % Double Excitation Contribution (+/-): 0.4118 % / 1.4191 % ||T1||/||T2|| : 7.3224 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 | 39 | | 0.559106 | | 3 1 | 1 2 | 16 | | 0.798576 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | -0.027676 | | 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.041724 | | 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.039081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198161 Printed all double excitations greater than 0.027062 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9845 % Double Excitation Contribution (+/-): 0.3473 % / 1.6681 % ||T1||/||T2|| : 6.9726 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 | 39 | | 0.802845 | | 3 1 | 1 2 | 16 | | -0.550245 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.033654 | | 1 5 3 5 | 22 7 1 1 | 60 91 | (-) 7350 | -0.031689 | | 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.029271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.197974 Printed all double excitations greater than 0.028393 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= 0.643897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439845 11.968799 2 0.617723 16.809086 3 0.643900 17.521408 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.733643037870777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7715 % Double Excitation Contribution (+/-): 0.3022 % / 1.9263 % ||T1||/||T2|| : 6.6237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.943046 | | 7 5 | 2 1 | 67 | | -0.277681 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.037539 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.030759 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.073078 | | 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.033993 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.034115 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.036817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.197759 Printed all double excitations greater than 0.029856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1685 % Double Excitation Contribution (+/-): 0.4118 % / 1.4197 % ||T1||/||T2|| : 7.3212 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 | 39 | | 0.558637 | | 3 1 | 1 2 | 16 | | 0.798910 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | -0.027678 | | 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.041739 | | 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.039099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198160 Printed all double excitations greater than 0.027067 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9850 % Double Excitation Contribution (+/-): 0.3473 % / 1.6677 % ||T1||/||T2|| : 6.9734 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 | 39 | | 0.803103 | | 3 1 | 1 2 | 16 | | -0.549860 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.033652 | | 1 5 3 5 | 22 7 1 1 | 60 91 | (-) 7350 | -0.031683 | | 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.029252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.197975 Printed all double excitations greater than 0.028390 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= 0.617723 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439897 11.970210 2 0.617783 16.810729 Converged root to diff. -0.000060 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.759760007038125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7783 % Double Excitation Contribution (+/-): 0.3013 % / 1.9204 % ||T1||/||T2|| : 6.6341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.943091 | | 7 5 | 2 1 | 67 | | -0.277652 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.037461 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.030694 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.072911 | | 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.033945 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.034032 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.036741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.197766 Printed all double excitations greater than 0.029811 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1744 % Double Excitation Contribution (+/-): 0.4106 % / 1.4151 % ||T1||/||T2|| : 7.3332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.558501 | | 3 1 | 1 2 | 16 | | 0.799047 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | -0.027621 | | 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.041656 | | 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.039020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198166 Printed all double excitations greater than 0.027023 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.439897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440137 11.976738 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.440137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440137 11.976745 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 -108.937405676225453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8143 % Double Excitation Contribution (+/-): 0.2975 % / 1.8881 % ||T1||/||T2|| : 6.6897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.943332 | | 7 5 | 2 1 | 67 | | -0.277456 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.037095 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.030377 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.071978 | | 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.033669 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.033665 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.036214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.197802 Printed all double excitations greater than 0.029568 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25992 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= 0.897280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6992611782 19.0278645829 2 0.7040504095 19.1581861949 3 0.7867297226 21.4080047517 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.678281777802994 @@ 4 2 -108.673492546538185 @@ 4 3 -108.590813233371222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4102 % Double Excitation Contribution : 5.5898 % ||T1||/||T2|| : 4.1097 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 | 32 | | 0.683592 | | 3 2 | 1 1 | 17 | | 0.683592 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.047413 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.047413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.194330 Printed all double excitations greater than 0.047285 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6860 % Double Excitation Contribution : 5.3140 % ||T1||/||T2|| : 4.2212 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 | 32 | | 0.684704 | | 3 2 | 1 1 | 17 | | -0.684704 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | -0.010519 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | 0.010519 | | 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | 0.014608 | | 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | 0.011187 | | 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | 0.011729 | | 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | 0.011031 | | 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | -0.014608 | | 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | 0.011187 | | 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | -0.011031 | | 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | -0.025298 | | 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | 0.015414 | | 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | -0.036831 | | 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | 0.017809 | | 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | 0.014608 | | 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | 0.011031 | | 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | -0.011187 | | 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | -0.011729 | | 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | 0.014608 | | 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | 0.011031 | | 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | 0.011187 | | 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | 0.016719 | | 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | 0.016719 | | 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | 0.016719 | | 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | -0.016719 | | 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | -0.033582 | | 7 1 5 2 | 2 9 1 1 | 67 39 | 3145 | 0.010900 | | 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | 0.025298 | | 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | 0.036831 | | 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | -0.015414 | | 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | -0.017809 | | 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | 0.033582 | | 4 6 2 5 | 1 2 1 1 | 31 67 | 5377 | -0.010900 | | 4 1 1 1 | 3 7 2 2 | 11 34 | 8354 | 0.009403 | | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.043371 | | 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | 0.012958 | | 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | -0.017487 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.043371 | | 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | -0.020577 | | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.036564 | | 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.023535 | | 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | -0.021313 | | 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.031715 | | 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | 0.011288 | | 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | -0.021792 | | 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | 0.010523 | | 3 2 2 2 | 1 11 1 1 | 17 65 | 10034 | -0.009403 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.043371 | | 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | 0.020577 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.036564 | | 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.023535 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.043371 | | 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | -0.012958 | | 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | 0.017487 | | 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | 0.021313 | | 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.031715 | | 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | -0.011288 | | 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | 0.021792 | | 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | -0.010523 | | 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | 0.014784 | | 8 6 2 1 | 2 1 1 2 | 34 17 | 13971 | 0.010395 | | 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | 0.014656 | | 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | -0.009930 | | 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | 0.039416 | | 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | -0.019429 | | 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | -0.014784 | | 7 5 1 2 | 1 10 2 1 | 17 42 | 16029 | -0.010395 | | 3 5 5 2 | 1 11 1 1 | 69 43 | 16164 | 0.010091 | | 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | -0.014656 | | 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | 0.009930 | | 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | -0.039416 | | 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | 0.019429 | | 8 2 2 5 | 3 1 1 1 | 35 69 | 18288 | -0.010091 | | 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | -0.010847 | | 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | 0.010847 | | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.021972 | | 8 5 1 1 | 2 7 2 2 | 10 35 | 21412 | 0.014143 | | 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | 0.033522 | | 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | -0.016054 | | 8 5 1 1 | 7 11 2 2 | 15 39 | 21641 | -0.011864 | | 7 5 2 1 | 5 6 1 2 | 21 34 | 21367 | 0.012026 | | 7 5 2 1 | 2 13 1 2 | 18 41 | 21756 | 0.009654 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.021972 | | 4 5 5 1 | 2 6 1 2 | 50 34 | 21396 | 0.017621 | | 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | 0.030044 | | 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | -0.016054 | | 4 5 5 1 | 7 10 1 2 | 55 38 | 21625 | -0.010826 | | 8 6 1 2 | 5 11 2 1 | 13 67 | 23207 | -0.012026 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.021972 | | 8 6 1 2 | 2 12 1 1 | 2 68 | 23252 | -0.017621 | | 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | -0.030044 | | 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | 0.016054 | | 8 6 1 2 | 7 16 1 1 | 7 72 | 23481 | 0.010826 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.021972 | | 6 6 3 2 | 10 11 1 1 | 42 67 | 23236 | -0.014143 | | 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | -0.033522 | | 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | 0.016054 | | 6 6 3 2 | 15 15 1 1 | 47 71 | 23465 | 0.011864 | | 4 7 5 3 | 2 1 1 1 | 50 73 | 23580 | -0.009654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.194613 Printed all double excitations greater than 0.009221 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0319 % Double Excitation Contribution : 97.9681 % ||T1||/||T2|| : 0.1440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 9 | | -0.135612 | | 8 5 | 1 1 | 47 | | 0.030955 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | -0.370376 | | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.832862 | | 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | -0.232250 | | 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | -0.232250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.028509 Printed all double excitations greater than 0.197958 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= 0.786730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.699717 19.040255 2 0.704519 19.170938 3 0.790405 21.508004 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= 0.790405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.699704 19.039924 2 0.704506 19.170596 3 0.790287 21.504796 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= 0.790287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.699705 19.039935 2 0.704507 19.170607 3 0.790290 21.504898 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.587252462247548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4637 % Double Excitation Contribution : 5.5363 % ||T1||/||T2|| : 4.1307 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 | 32 | | 0.683782 | | 3 2 | 1 1 | 17 | | 0.683782 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.047117 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.047117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.194385 Printed all double excitations greater than 0.047059 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7425 % Double Excitation Contribution : 5.2575 % ||T1||/||T2|| : 4.2451 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 | 32 | | 0.684906 | | 3 2 | 1 1 | 17 | | -0.684906 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | -0.010512 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | 0.010512 | | 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | 0.014579 | | 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | 0.011185 | | 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | 0.011660 | | 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | 0.011007 | | 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | -0.014579 | | 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | 0.011185 | | 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | -0.011007 | | 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | -0.025227 | | 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | 0.015385 | | 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | -0.036412 | | 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | 0.017658 | | 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | 0.014579 | | 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | 0.011007 | | 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | -0.011185 | | 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | -0.011660 | | 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | 0.014579 | | 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | 0.011007 | | 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | 0.011185 | | 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | 0.016673 | | 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | 0.016673 | | 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | 0.016673 | | 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | -0.016673 | | 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | -0.033269 | | 7 1 5 2 | 2 9 1 1 | 67 39 | 3145 | 0.010824 | | 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | 0.025227 | | 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | 0.036412 | | 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | -0.015385 | | 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | -0.017658 | | 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | 0.033269 | | 4 6 2 5 | 1 2 1 1 | 31 67 | 5377 | -0.010824 | | 4 1 1 1 | 3 7 2 2 | 11 34 | 8354 | 0.009392 | | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.043080 | | 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | 0.012949 | | 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | -0.017424 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.043080 | | 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | -0.020507 | | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.036291 | | 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.023356 | | 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | -0.021268 | | 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.031525 | | 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | 0.011262 | | 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | -0.021727 | | 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | 0.010506 | | 3 2 2 2 | 1 11 1 1 | 17 65 | 10034 | -0.009392 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.043080 | | 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | 0.020507 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.036291 | | 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.023356 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.043080 | | 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | -0.012949 | | 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | 0.017424 | | 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | 0.021268 | | 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.031525 | | 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | -0.011262 | | 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | 0.021727 | | 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | -0.010506 | | 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | 0.014659 | | 8 6 2 1 | 2 1 1 2 | 34 17 | 13971 | 0.010354 | | 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | 0.014617 | | 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | -0.009911 | | 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | 0.038948 | | 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | -0.019255 | | 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | -0.014659 | | 7 5 1 2 | 1 10 2 1 | 17 42 | 16029 | -0.010354 | | 3 5 5 2 | 1 11 1 1 | 69 43 | 16164 | 0.010075 | | 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | -0.014617 | | 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | 0.009911 | | 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | -0.038948 | | 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | 0.019255 | | 8 2 2 5 | 3 1 1 1 | 35 69 | 18288 | -0.010075 | | 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | -0.010844 | | 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | 0.010844 | | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.021737 | | 8 5 1 1 | 2 7 2 2 | 10 35 | 21412 | 0.014083 | | 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | 0.033357 | | 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | -0.016034 | | 8 5 1 1 | 7 11 2 2 | 15 39 | 21641 | -0.011839 | | 7 5 2 1 | 5 6 1 2 | 21 34 | 21367 | 0.011900 | | 7 5 2 1 | 2 13 1 2 | 18 41 | 21756 | 0.009639 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.021737 | | 4 5 5 1 | 2 6 1 2 | 50 34 | 21396 | 0.017511 | | 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | 0.029929 | | 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | -0.016034 | | 4 5 5 1 | 7 10 1 2 | 55 38 | 21625 | -0.010812 | | 8 6 1 2 | 5 11 2 1 | 13 67 | 23207 | -0.011900 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.021737 | | 8 6 1 2 | 2 12 1 1 | 2 68 | 23252 | -0.017511 | | 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | -0.029929 | | 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | 0.016034 | | 8 6 1 2 | 7 16 1 1 | 7 72 | 23481 | 0.010812 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.021737 | | 6 6 3 2 | 10 11 1 1 | 42 67 | 23236 | -0.014083 | | 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | -0.033357 | | 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | 0.016034 | | 6 6 3 2 | 15 15 1 1 | 47 71 | 23465 | 0.011839 | | 4 7 5 3 | 2 1 1 1 | 50 73 | 23580 | -0.009639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.194672 Printed all double excitations greater than 0.009172 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1222 % Double Excitation Contribution : 97.8778 % ||T1||/||T2|| : 0.1472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 9 | | -0.138777 | | 8 5 | 1 1 | 47 | | 0.031457 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | -0.373689 | | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.830524 | | 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | -0.232481 | | 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | -0.232481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.029135 Printed all double excitations greater than 0.197866 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= 0.704507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.700034 19.048899 2 0.704845 19.179809 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= 0.704845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.700033 19.048870 2 0.704844 19.179780 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 -108.672699004901432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5010 % Double Excitation Contribution : 5.4990 % ||T1||/||T2|| : 4.1455 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 | 32 | | 0.683915 | | 3 2 | 1 1 | 17 | | 0.683915 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.046915 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.046915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.194423 Printed all double excitations greater than 0.046900 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7817 % Double Excitation Contribution : 5.2183 % ||T1||/||T2|| : 4.2618 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 | 32 | | 0.685045 | | 3 2 | 1 1 | 17 | | -0.685045 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | -0.010508 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | 0.010508 | | 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | 0.014559 | | 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | 0.011184 | | 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | 0.011612 | | 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | 0.010988 | | 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | -0.014559 | | 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | 0.011184 | | 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | -0.010988 | | 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | -0.025176 | | 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | 0.015365 | | 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | -0.036134 | | 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | 0.017558 | | 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | 0.014559 | | 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | 0.010988 | | 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | -0.011184 | | 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | -0.011612 | | 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | 0.014559 | | 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | 0.010988 | | 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | 0.011184 | | 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | 0.016638 | | 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | 0.016638 | | 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | 0.016638 | | 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | -0.016638 | | 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | -0.033059 | | 7 1 5 2 | 2 9 1 1 | 67 39 | 3145 | 0.010775 | | 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | 0.025176 | | 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | 0.036134 | | 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | -0.015365 | | 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | -0.017558 | | 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | 0.033059 | | 4 6 2 5 | 1 2 1 1 | 31 67 | 5377 | -0.010775 | | 4 1 1 1 | 3 7 2 2 | 11 34 | 8354 | 0.009384 | | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.042877 | | 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | 0.012942 | | 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | -0.017380 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.042877 | | 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | -0.020458 | | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.036106 | | 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.023233 | | 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | -0.021237 | | 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.031395 | | 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | 0.011243 | | 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | -0.021682 | | 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | 0.010494 | | 3 2 2 2 | 1 11 1 1 | 17 65 | 10034 | -0.009384 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.042877 | | 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | 0.020458 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.036106 | | 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.023233 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.042877 | | 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | -0.012942 | | 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | 0.017380 | | 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | 0.021237 | | 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.031395 | | 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | -0.011243 | | 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | 0.021682 | | 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | -0.010494 | | 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | 0.014577 | | 8 6 2 1 | 2 1 1 2 | 34 17 | 13971 | 0.010326 | | 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | 0.014588 | | 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | -0.009897 | | 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | 0.038641 | | 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | -0.019142 | | 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | -0.014577 | | 7 5 1 2 | 1 10 2 1 | 17 42 | 16029 | -0.010326 | | 3 5 5 2 | 1 11 1 1 | 69 43 | 16164 | 0.010065 | | 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | -0.014588 | | 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | 0.009897 | | 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | -0.038641 | | 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | 0.019142 | | 8 2 2 5 | 3 1 1 1 | 35 69 | 18288 | -0.010065 | | 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | -0.010843 | | 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | 0.010843 | | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.021547 | | 8 5 1 1 | 2 7 2 2 | 10 35 | 21412 | 0.014034 | | 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | 0.033230 | | 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | -0.016017 | | 8 5 1 1 | 7 11 2 2 | 15 39 | 21641 | -0.011817 | | 7 5 2 1 | 5 6 1 2 | 21 34 | 21367 | 0.011825 | | 7 5 2 1 | 2 13 1 2 | 18 41 | 21756 | 0.009626 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.021547 | | 4 5 5 1 | 2 6 1 2 | 50 34 | 21396 | 0.017426 | | 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | 0.029838 | | 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | -0.016017 | | 4 5 5 1 | 7 10 1 2 | 55 38 | 21625 | -0.010799 | | 8 6 1 2 | 5 11 2 1 | 13 67 | 23207 | -0.011825 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.021547 | | 8 6 1 2 | 2 12 1 1 | 2 68 | 23252 | -0.017426 | | 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | -0.029838 | | 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | 0.016017 | | 8 6 1 2 | 7 16 1 1 | 7 72 | 23481 | 0.010799 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.021547 | | 6 6 3 2 | 10 11 1 1 | 42 67 | 23236 | -0.014034 | | 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | -0.033230 | | 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | 0.016017 | | 6 6 3 2 | 15 15 1 1 | 47 71 | 23465 | 0.011817 | | 4 7 5 3 | 2 1 1 1 | 50 73 | 23580 | -0.009626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.194712 Printed all double excitations greater than 0.009137 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.700033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.700048 19.049279 Converged root to diff. -0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.677494814993025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5010 % Double Excitation Contribution : 5.4990 % ||T1||/||T2|| : 4.1455 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 | 32 | | 0.683915 | | 3 2 | 1 1 | 17 | | 0.683915 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.046915 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.046915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.194423 Printed all double excitations greater than 0.046900 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51930 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= 0.933248 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6925942338 18.8464477977 2 0.7045053453 19.1705656277 3 0.7610308302 20.7087023161 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.684948722191777 @@ 4 2 -108.673037610741460 @@ 4 3 -108.616512125800327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4530 % Double Excitation Contribution (+/-): 0.2866 % / 1.2605 % ||T1||/||T2|| : 7.9774 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 | 32 | | 0.697189 | | 3 2 | 1 1 | 17 | | 0.697189 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.005058 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | 0.005058 | | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006266 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.007404 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | 0.005633 | | 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.005536 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005099 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.012154 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.007581 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.017249 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.008505 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.007404 | | 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.005536 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | -0.005633 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006266 | | 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.008791 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.008928 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.008791 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.011939 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.017545 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.005431 | | 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005198 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005099 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.012154 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.017249 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.007581 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.008505 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.011939 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.017545 | | 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | 0.005198 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.005431 | | 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | 0.005004 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006638 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.020206 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.006886 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.008925 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.019530 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.010369 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.010257 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.012556 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.019197 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.010776 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.011884 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.008754 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.010925 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | -0.011761 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | 0.016302 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005069 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.005944 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.005990 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.011068 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.005384 | | 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | 0.005004 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006638 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.019530 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.010257 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.012556 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.019197 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010776 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.011884 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.020206 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.006886 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.008925 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.008754 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.010925 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.011761 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.016302 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.005069 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.005944 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.005990 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.011068 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.005384 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.010369 | | 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | -0.008427 | | 8 6 2 1 | 2 1 1 2 | 34 17 | (-) 13971 | -0.005239 | | 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.007365 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.019105 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.009458 | | 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | 0.008427 | | 7 5 1 2 | 1 10 2 1 | 17 42 | (-) 16029 | 0.005239 | | 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | 0.005661 | | 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.007365 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.019105 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.009458 | | 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | -0.005661 | | 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005307 | | 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005307 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.016700 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.008465 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | 0.008851 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.019632 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.008598 | | 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.006781 | | 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | 0.007170 | | 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.006759 | | 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | 0.005411 | | 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | 0.010061 | | 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | 0.007170 | | 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.010061 | | 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.006759 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.016700 | | 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | 0.008851 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.008465 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.019632 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.008598 | | 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.006781 | | 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.005411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198447 Printed all double excitations greater than 0.004975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2672 % Double Excitation Contribution (+/-): 0.3081 % / 1.4246 % ||T1||/||T2|| : 7.5307 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 | 32 | | 0.697592 | | 3 2 | 1 1 | 17 | | -0.697592 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.006038 | | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | 0.005279 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | 0.005279 | | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.006473 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | 0.006473 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | -0.005682 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | 0.012929 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.007885 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | 0.018261 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.009131 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006473 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006473 | | 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | 0.010995 | | 4 1 2 2 | 2 9 1 1 | 32 39 | (-) 3110 | -0.006131 | | 4 1 2 2 | 1 10 1 1 | 31 40 | (-) 3190 | -0.006131 | | 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | 0.006244 | | 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | -0.007084 | | 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | -0.006244 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.013545 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.018009 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.005539 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005682 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.012929 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.018261 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.007885 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.009131 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.013545 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.018009 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | -0.005539 | | 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | -0.005310 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006762 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | -0.022279 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.007002 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.009122 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | -0.021201 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.011773 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.010287 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.012609 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.019483 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.010599 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.011826 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | -0.008717 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | 0.010916 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.011701 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.016382 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | -0.005948 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.005941 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.011144 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.005402 | | 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | 0.005310 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006762 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.021201 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.010287 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.012609 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.019483 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010599 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.011826 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.022279 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.007002 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.009122 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.008717 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.010916 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.011701 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.016382 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.005948 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.005941 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.011144 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.005402 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.011773 | | 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.008359 | | 8 6 2 1 | 2 1 1 2 | 34 17 | (-) 13971 | 0.005449 | | 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.007282 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.019622 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.009936 | | 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | 0.008359 | | 7 5 1 2 | 1 10 2 1 | 17 42 | (-) 16029 | 0.005449 | | 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | 0.005745 | | 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | 0.007282 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | 0.019622 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.009936 | | 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | 0.005745 | | 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | 0.005369 | | 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005369 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.019611 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.009993 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | -0.013162 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.021873 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | 0.010563 | | 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | 0.007741 | | 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.006464 | | 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | -0.006268 | | 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.009935 | | 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | 0.006464 | | 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.009935 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.019611 | | 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | 0.013162 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.009993 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.021873 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.010563 | | 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.007741 | | 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.006268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.198260 Printed all double excitations greater than 0.005265 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0441 % Double Excitation Contribution (+/-): 0.8254 % / 99.1305 % ||T1||/||T2|| : 0.0210 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 | 32 | | 0.014332 | | 3 2 | 1 1 | 17 | | -0.014332 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 66 66 | (-) 5331 | 0.363150 | | 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.832355 | | 7 6 1 1 | 2 1 2 2 | 18 17 | (-) 13955 | 0.246593 | | 7 6 1 1 | 1 2 2 2 | 17 18 | (-) 14037 | 0.246593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.004201 Printed all double excitations greater than 0.199956 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= 0.761031 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.693285 18.865244 2 0.705229 19.190246 3 0.767059 20.872725 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= 0.767059 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.693274 18.864941 2 0.705218 19.189945 3 0.766860 20.867319 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= 0.766860 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.693274 18.864951 2 0.705218 19.189955 3 0.766866 20.867498 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.610676508383563 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4807 % Double Excitation Contribution (+/-): 0.2821 % / 1.2372 % ||T1||/||T2|| : 8.0511 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 | 32 | | 0.697278 | | 3 2 | 1 1 | 17 | | 0.697278 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.005053 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | 0.005053 | | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006246 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.007379 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | 0.005630 | | 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.005511 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005077 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.012098 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.007557 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.016965 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.008404 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.007379 | | 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.005511 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | -0.005630 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006246 | | 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.008736 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.008871 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.008736 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.011731 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.017269 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.005349 | | 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005116 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005077 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.012098 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.016965 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.007557 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.008404 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.011731 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.017269 | | 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | 0.005116 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.005349 | | 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | 0.004990 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006629 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.019973 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.006880 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.008876 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.019299 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.010311 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.010202 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.012403 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.018973 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.010629 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.011750 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.008722 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.010890 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | -0.011622 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | 0.016154 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005036 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.005921 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.005952 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.011017 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.005371 | | 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | 0.004990 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006629 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.019299 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.010202 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.012403 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.018973 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010629 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.011750 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.019973 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.006880 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.008876 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.008722 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.010890 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.011622 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.016154 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.005036 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.005921 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.005952 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.011017 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.005371 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.010311 | | 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | -0.008297 | | 8 6 2 1 | 2 1 1 2 | 34 17 | (-) 13971 | -0.005207 | | 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.007330 | | 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | -0.004944 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.018781 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.009340 | | 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | 0.008297 | | 7 5 1 2 | 1 10 2 1 | 17 42 | (-) 16029 | 0.005207 | | 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | 0.005643 | | 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.007330 | | 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | 0.004944 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.018781 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.009340 | | 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | -0.005643 | | 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005307 | | 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005307 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.016321 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.008385 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | 0.008727 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.019440 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.008565 | | 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.006745 | | 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | 0.007028 | | 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.006625 | | 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | 0.005391 | | 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | 0.010061 | | 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | 0.007028 | | 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.010061 | | 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.006625 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.016321 | | 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | 0.008727 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.008385 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.019440 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.008565 | | 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.006745 | | 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.005391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198475 Printed all double excitations greater than 0.004930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2988 % Double Excitation Contribution (+/-): 0.3031 % / 1.3981 % ||T1||/||T2|| : 7.6016 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 | 32 | | 0.697700 | | 3 2 | 1 1 | 17 | | -0.697700 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.006044 | | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | 0.005274 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | 0.005274 | | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.006454 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | 0.006454 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | -0.005652 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | 0.012868 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.007859 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | 0.017939 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.009017 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006454 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006454 | | 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | 0.010840 | | 4 1 2 2 | 2 9 1 1 | 32 39 | (-) 3110 | -0.006067 | | 4 1 2 2 | 1 10 1 1 | 31 40 | (-) 3190 | -0.006067 | | 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | 0.006221 | | 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | -0.007051 | | 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | -0.006221 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.013313 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.017712 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.005456 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005652 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.012868 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.017939 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.007859 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.009017 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.013313 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.017712 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | -0.005456 | | 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | -0.005299 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006753 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | -0.022039 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.006995 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.009070 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | -0.020965 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.011708 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.010230 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.012447 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.019251 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.010443 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.011682 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | -0.008683 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | 0.010879 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.011555 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.016228 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | -0.005927 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.005900 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.011091 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.005388 | | 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | 0.005299 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006753 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.020965 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.010230 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.012447 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.019251 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010443 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.011682 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.022039 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.006995 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.009070 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.008683 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.010879 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.011555 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.016228 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.005927 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.005900 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.011091 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.005388 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.011708 | | 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.008226 | | 8 6 2 1 | 2 1 1 2 | 34 17 | (-) 13971 | 0.005409 | | 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.007242 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.019254 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.009799 | | 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | 0.008226 | | 7 5 1 2 | 1 10 2 1 | 17 42 | (-) 16029 | 0.005409 | | 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | 0.005726 | | 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | 0.007242 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | 0.019254 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.009799 | | 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | 0.005726 | | 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | 0.005363 | | 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005363 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.019213 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.009904 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | -0.013024 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.021674 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | 0.010530 | | 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | 0.007701 | | 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.006347 | | 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | -0.006246 | | 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.009956 | | 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | 0.006347 | | 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.009956 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.019213 | | 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | 0.013024 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.009904 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.021674 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.010530 | | 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.007701 | | 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.006246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.198292 Printed all double excitations greater than 0.005217 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0290 % Double Excitation Contribution (+/-): 0.8232 % / 99.1478 % ||T1||/||T2|| : 0.0170 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 | 32 | | 0.011404 | | 2 3 | 2 1 | 33 | | -0.003549 | | 3 2 | 1 1 | 17 | | -0.011404 | | 3 2 | 2 1 | 18 | | 0.003549 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 66 66 | (-) 5331 | 0.368788 | | 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.829603 | | 7 6 1 1 | 2 1 2 2 | 18 17 | (-) 13955 | 0.246956 | | 7 6 1 1 | 1 2 2 2 | 17 18 | (-) 14037 | 0.246956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.003407 Printed all double excitations greater than 0.199971 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= 0.705218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.693491 18.870853 2 0.705442 19.196060 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= 0.705442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.693491 18.870842 2 0.705442 19.196049 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 -108.672101114535195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4880 % Double Excitation Contribution (+/-): 0.2808 % / 1.2312 % ||T1||/||T2|| : 8.0709 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 | 32 | | 0.697301 | | 3 2 | 1 1 | 17 | | 0.697301 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.005052 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | 0.005052 | | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006240 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.007371 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | 0.005630 | | 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.005504 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005071 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.012076 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.007547 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.016877 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.008371 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.007371 | | 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.005504 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | -0.005630 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006240 | | 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.008720 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.008850 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.008720 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.011680 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.017211 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.005336 | | 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005093 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005071 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.012076 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.016877 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.007547 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.008371 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.011680 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.017211 | | 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | 0.005093 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.005336 | | 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | 0.004984 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006627 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.019898 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.006878 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.008859 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.019226 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.010297 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.010185 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.012354 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.018899 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.010579 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.011704 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.008713 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.010879 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | -0.011575 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | 0.016103 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005027 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.005915 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.005940 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.010999 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.005365 | | 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | 0.004984 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006627 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.019226 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.010185 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.012354 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.018899 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010579 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.011704 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.019898 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.006878 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.008859 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.008713 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.010879 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.011575 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.016103 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.005027 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.005915 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.005940 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.010999 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.005365 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.010297 | | 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | -0.008280 | | 8 6 2 1 | 2 1 1 2 | 34 17 | (-) 13971 | -0.005203 | | 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.007317 | | 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | -0.004936 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.018696 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.009308 | | 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | 0.008280 | | 7 5 1 2 | 1 10 2 1 | 17 42 | (-) 16029 | 0.005203 | | 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | 0.005636 | | 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.007317 | | 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | 0.004936 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.018696 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.009308 | | 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | -0.005636 | | 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005304 | | 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005304 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.016263 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.008367 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | 0.008707 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.019401 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.008557 | | 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.006739 | | 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | 0.007010 | | 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.006609 | | 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | 0.005388 | | 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | 0.010059 | | 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | 0.007010 | | 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.010059 | | 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.006609 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.016263 | | 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | 0.008707 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.008367 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.019401 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.008557 | | 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.006739 | | 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.005388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198482 Printed all double excitations greater than 0.004918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3071 % Double Excitation Contribution (+/-): 0.3016 % / 1.3912 % ||T1||/||T2|| : 7.6204 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 | 32 | | 0.697727 | | 3 2 | 1 1 | 17 | | -0.697727 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.006049 | | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | 0.005273 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | 0.005273 | | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.006448 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | 0.006448 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | -0.005644 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | 0.012846 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.007850 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | 0.017844 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.008985 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006448 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006448 | | 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | 0.010794 | | 4 1 2 2 | 2 9 1 1 | 32 39 | (-) 3110 | -0.006046 | | 4 1 2 2 | 1 10 1 1 | 31 40 | (-) 3190 | -0.006046 | | 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | 0.006217 | | 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | -0.007040 | | 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | -0.006217 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.013253 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.017644 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.005441 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005644 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.012846 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.017844 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.007850 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.008985 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.013253 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.017644 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | -0.005441 | | 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | -0.005294 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006751 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | -0.021962 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.006993 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.009052 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | -0.020891 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.011690 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.010213 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.012396 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.019178 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.010393 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.011636 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | -0.008673 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | 0.010868 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.011508 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.016178 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | -0.005920 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.005888 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.011074 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.005384 | | 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | 0.005294 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006751 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.020891 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.010213 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.012396 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.019178 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010393 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.011636 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.021962 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.006993 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.009052 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.008673 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.010868 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.011508 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.016178 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.005920 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.005888 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.011074 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.005384 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.011690 | | 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.008204 | | 8 6 2 1 | 2 1 1 2 | 34 17 | (-) 13971 | 0.005402 | | 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.007226 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.019155 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.009764 | | 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | 0.008204 | | 7 5 1 2 | 1 10 2 1 | 17 42 | (-) 16029 | 0.005402 | | 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | 0.005718 | | 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | 0.007226 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | 0.019155 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.009764 | | 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | 0.005718 | | 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | 0.005360 | | 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005360 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.019158 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.009881 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | -0.013001 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.021636 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | 0.010523 | | 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | 0.007695 | | 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.006324 | | 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | -0.006243 | | 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.009945 | | 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | 0.006324 | | 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.009945 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.019158 | | 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | 0.013001 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.009881 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.021636 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.010523 | | 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.007695 | | 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.006243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.198300 Printed all double excitations greater than 0.005204 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.693491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.693537 18.872113 Converged root to diff. -0.000047 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.684005526719133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4896 % Double Excitation Contribution (+/-): 0.2805 % / 1.2299 % ||T1||/||T2|| : 8.0751 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 | 32 | | 0.697307 | | 3 2 | 1 1 | 17 | | 0.697307 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.005052 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | 0.005052 | | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006236 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.007368 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | 0.005628 | | 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.005503 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005069 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.012073 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.007546 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.016863 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.008366 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.007368 | | 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.005503 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | -0.005628 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006236 | | 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.008716 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.008846 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.008716 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.011669 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.017197 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.005332 | | 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005089 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005069 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.012073 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.016863 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.007546 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.008366 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.011669 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.017197 | | 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | 0.005089 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.005332 | | 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | 0.004985 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006625 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.019888 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.006876 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.008856 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.019215 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.010290 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.010180 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.012347 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.018888 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.010573 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.011698 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.008710 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.010876 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | -0.011570 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | 0.016097 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005025 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.005913 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.005937 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.010996 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.005364 | | 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | 0.004985 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006625 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.019215 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.010180 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.012347 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.018888 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010573 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.011698 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.019888 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.006876 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.008856 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.008710 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.010876 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.011570 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.016097 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.005025 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.005913 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.005937 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.010996 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.005364 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.010290 | | 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | -0.008274 | | 8 6 2 1 | 2 1 1 2 | 34 17 | (-) 13971 | -0.005202 | | 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.007316 | | 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | -0.004936 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.018680 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.009302 | | 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | 0.008274 | | 7 5 1 2 | 1 10 2 1 | 17 42 | (-) 16029 | 0.005202 | | 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | 0.005635 | | 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.007316 | | 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | 0.004936 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.018680 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.009302 | | 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | -0.005635 | | 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005305 | | 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005305 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.016236 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.008363 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | 0.008698 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.019388 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.008555 | | 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.006736 | | 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | 0.007004 | | 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.006603 | | 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | 0.005387 | | 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | 0.010060 | | 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | 0.007004 | | 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.010060 | | 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.006603 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.016236 | | 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | 0.008698 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.008363 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.019388 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.008555 | | 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.006736 | | 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.005387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198484 Printed all double excitations greater than 0.004916 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29465 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= 0.632063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4535697904 12.3422618313 2 0.5875337603 15.9876068885 3 0.6227345802 16.9454699224 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.923973165643190 @@ 5 2 -108.790009195672226 @@ 5 3 -108.754808375806348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9399 % Double Excitation Contribution : 4.0601 % ||T1||/||T2|| : 4.8611 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 | 57 | | -0.669050 | | 7 3 | 1 1 | 73 | | 0.669050 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.068854 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.068854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.195898 Printed all double excitations greater than 0.040299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2691 % Double Excitation Contribution : 5.7309 % ||T1||/||T2|| : 4.0558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.379595 | | 5 1 | 1 2 | 29 | | 0.623005 | | 6 2 | 1 1 | 57 | | 0.441498 | | 7 3 | 1 1 | 73 | | 0.441498 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.059045 | | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.047921 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.047921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.194185 Printed all double excitations greater than 0.047879 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5421 % Double Excitation Contribution : 7.4579 % ||T1||/||T2|| : 3.5226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | -0.331921 | | 5 1 | 1 2 | 29 | | 0.703741 | | 6 2 | 1 1 | 57 | | -0.375539 | | 7 3 | 1 1 | 73 | | -0.375539 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.056662 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.087571 | | 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | -0.056369 | | 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | -0.056369 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.087571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.192398 Printed all double excitations greater than 0.054618 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= 0.622735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453608 12.343293 2 0.587571 15.988614 3 0.622770 16.946433 Converged root to diff. -0.000035 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.754772983431891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9399 % Double Excitation Contribution : 4.0601 % ||T1||/||T2|| : 4.8611 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 | 57 | | -0.669050 | | 7 3 | 1 1 | 73 | | 0.669050 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.068854 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.068854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.195898 Printed all double excitations greater than 0.040299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2716 % Double Excitation Contribution : 5.7284 % ||T1||/||T2|| : 4.0567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.379442 | | 5 1 | 1 2 | 29 | | 0.623480 | | 6 2 | 1 1 | 57 | | 0.441244 | | 7 3 | 1 1 | 73 | | 0.441244 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.059051 | | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.047885 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.047885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.194187 Printed all double excitations greater than 0.047868 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5492 % Double Excitation Contribution : 7.4508 % ||T1||/||T2|| : 3.5244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | -0.332262 | | 5 1 | 1 2 | 29 | | 0.703351 | | 6 2 | 1 1 | 57 | | -0.375800 | | 7 3 | 1 1 | 73 | | -0.375800 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.056576 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.087497 | | 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | -0.056342 | | 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | -0.056342 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.087497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.192405 Printed all double excitations greater than 0.054592 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= 0.587571 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453760 12.347426 2 0.587704 15.992234 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= 0.587704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453759 12.347412 2 0.587703 15.992223 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.789839573471667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9496 % Double Excitation Contribution : 4.0504 % ||T1||/||T2|| : 4.8671 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 | 57 | | -0.669079 | | 7 3 | 1 1 | 73 | | 0.669079 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.068631 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.068631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.195908 Printed all double excitations greater than 0.040251 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2811 % Double Excitation Contribution : 5.7189 % ||T1||/||T2|| : 4.0603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.379430 | | 5 1 | 1 2 | 29 | | 0.625237 | | 6 2 | 1 1 | 57 | | 0.440066 | | 7 3 | 1 1 | 73 | | 0.440066 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.059065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.194197 Printed all double excitations greater than 0.047829 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.453759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454299 12.362103 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.454299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454297 12.362049 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.923245983811597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9778 % Double Excitation Contribution : 4.0222 % ||T1||/||T2|| : 4.8849 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 | 57 | | -0.669150 | | 7 3 | 1 1 | 73 | | 0.669150 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.067985 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.067985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.195937 Printed all double excitations greater than 0.040111 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 58815 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= 0.584984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3632363622 9.8841642101 2 0.4049301778 11.0187106465 3 0.5807793492 15.8038100114 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.014306593825452 @@ 5 2 -108.972612778190054 @@ 5 3 -108.796763606829131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3331 % Double Excitation Contribution (+/-): 0.1642 % / 0.5027 % ||T1||/||T2|| : 12.2048 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 | 57 | | 0.661428 | | 6 2 | 2 1 | 58 | | -0.229912 | | 7 3 | 1 1 | 73 | | 0.661428 | | 7 3 | 2 1 | 74 | | -0.229912 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011386 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.006565 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008616 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.005759 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004183 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004903 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003556 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.003685 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.007013 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.004538 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003889 | | 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | -0.003415 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003556 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.004538 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.003889 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003685 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.007013 | | 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003415 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008616 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.008829 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005759 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.005516 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005441 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003579 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003305 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003283 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005522 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011386 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.006565 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004183 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004903 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003381 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003381 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003775 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003407 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004017 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | -0.003757 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008544 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004019 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008544 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.004019 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008996 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005672 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.003473 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008996 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.005672 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.003473 | | 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | 0.003757 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005355 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.004878 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003910 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003551 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004154 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.007341 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004443 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.003314 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004276 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.009617 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004829 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009571 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.003880 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | -0.003647 | | 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.003811 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006176 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.009571 | | 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.003880 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006176 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.006412 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003611 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004190 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003775 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.003407 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004017 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008996 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.005672 | | 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | 0.003757 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.004019 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003551 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004154 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008544 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004019 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.003473 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.003757 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.008996 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005672 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.003473 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005355 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004878 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003910 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008544 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.009571 | | 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.003880 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006176 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.003314 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006412 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003611 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004276 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.009617 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004829 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009571 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003880 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003647 | | 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.003811 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006176 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.007341 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004443 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004190 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003556 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003556 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.008829 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005522 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.005516 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005441 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003579 | | 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003305 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.199332 Printed all double excitations greater than 0.003266 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2954 % Double Excitation Contribution (+/-): 0.1250 % / 0.5796 % ||T1||/||T2|| : 11.8709 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 | 57 | | -0.669349 | | 6 2 | 2 1 | 58 | | 0.210899 | | 7 3 | 1 1 | 73 | | 0.669349 | | 7 3 | 2 1 | 74 | | -0.210899 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.011562 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.006484 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.011309 | | 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | -0.007041 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.005098 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.007713 | | 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | 0.003914 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006879 | | 5 2 1 2 | 18 3 1 1 | 18 57 | (-) 6458 | 0.003411 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004382 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.004623 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.004032 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003750 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.004187 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003397 | | 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | -0.003370 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.004005 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006312 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | -0.005598 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | -0.004145 | | 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003463 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003397 | | 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003370 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.005598 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.004145 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.004005 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.006312 | | 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003463 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.006399 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.011309 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.005703 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.007713 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.003914 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006879 | | 6 3 2 3 | 14 3 1 1 | 70 72 | (-) 8235 | -0.003411 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.004623 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.004032 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003750 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.004187 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | 0.007041 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011562 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.006484 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.005098 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004382 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | -0.003901 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | 0.004100 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003724 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.008450 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.004028 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009133 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.005931 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.003489 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.004522 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004021 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.005110 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.005034 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004131 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.004393 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.004130 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.007936 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004646 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.003422 | | 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | -0.004594 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004650 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.009955 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004877 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.009416 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.003787 | | 2 1 5 2 | 1 6 1 1 | 69 36 | (-) 15854 | 0.003628 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003690 | | 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | 0.003967 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.006118 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004191 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003901 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004100 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.004522 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.004021 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004393 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004130 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008450 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004028 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.003724 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.009133 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005931 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.003489 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005110 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.005034 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004131 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.003422 | | 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | 0.004594 | | 7 1 1 3 | 10 6 2 1 | 26 44 | (-) 23198 | -0.003628 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004650 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.009955 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004877 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009416 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003787 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003690 | | 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.003967 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006118 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.007936 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004646 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004191 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.004244 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.004985 | | 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.003980 | | 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | -0.005450 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.004515 | | 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.005492 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.003895 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.005878 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.004037 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.004244 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.004985 | | 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.003980 | | 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | 0.005450 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.006399 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.004515 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.005703 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.005492 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.003895 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.005878 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.004037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199294 Printed all double excitations greater than 0.003358 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2067 % Double Excitation Contribution (+/-): 0.3613 % / 1.4320 % ||T1||/||T2|| : 7.4002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.308447 | | 5 1 | 1 2 | 29 | | 0.913528 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.029218 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.040711 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.040711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.198199 Printed all double excitations greater than 0.026783 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= 0.580779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363242 9.884330 2 0.404939 11.018964 3 0.580774 15.803671 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.796768728843375 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3331 % Double Excitation Contribution (+/-): 0.1642 % / 0.5026 % ||T1||/||T2|| : 12.2049 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 | 57 | | 0.661427 | | 6 2 | 2 1 | 58 | | -0.229912 | | 7 3 | 1 1 | 73 | | 0.661427 | | 7 3 | 2 1 | 74 | | -0.229912 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011386 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.006565 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008616 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.005759 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004183 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004904 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003556 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.003685 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.007013 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.004538 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003889 | | 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | -0.003415 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003556 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.004538 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.003889 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003685 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.007013 | | 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003415 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008616 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.008829 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005759 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.005516 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005440 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003579 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003305 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003283 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005522 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011386 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.006565 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004183 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004904 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003381 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003381 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003775 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003407 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004017 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | -0.003757 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008544 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004019 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008544 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.004019 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008996 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005672 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.003473 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008996 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.005672 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.003473 | | 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | 0.003757 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005355 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.004878 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003910 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003551 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004154 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.007341 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004443 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.003314 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004276 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.009617 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004829 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009571 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.003880 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | -0.003647 | | 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.003811 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006176 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.009571 | | 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.003880 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006176 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.006412 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003611 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004190 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003775 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.003407 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004017 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008996 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.005672 | | 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | 0.003757 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.004019 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003551 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004154 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008544 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004019 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.003473 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.003757 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.008996 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005672 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.003473 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005355 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004878 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003910 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008544 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.009571 | | 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.003880 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006176 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.003314 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006412 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003611 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004276 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.009617 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004829 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009571 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003880 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003647 | | 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.003811 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006176 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.007341 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004443 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004190 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003556 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003556 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.008829 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005522 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.005516 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005440 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003579 | | 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003305 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.199332 Printed all double excitations greater than 0.003266 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2954 % Double Excitation Contribution (+/-): 0.1250 % / 0.5796 % ||T1||/||T2|| : 11.8709 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 | 57 | | -0.669349 | | 6 2 | 2 1 | 58 | | 0.210899 | | 7 3 | 1 1 | 73 | | 0.669349 | | 7 3 | 2 1 | 74 | | -0.210899 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.011562 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.006484 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.011309 | | 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | -0.007041 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.005098 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.007713 | | 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | 0.003914 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006879 | | 5 2 1 2 | 18 3 1 1 | 18 57 | (-) 6458 | 0.003411 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004382 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.004623 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.004032 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003750 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.004187 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003397 | | 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | -0.003370 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.004005 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006312 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | -0.005598 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | -0.004145 | | 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003463 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003397 | | 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003370 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.005598 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.004145 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.004005 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.006312 | | 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003463 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.006399 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.011309 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.005703 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.007713 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.003914 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006879 | | 6 3 2 3 | 14 3 1 1 | 70 72 | (-) 8235 | -0.003411 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.004623 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.004032 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003750 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.004187 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | 0.007041 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011562 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.006484 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.005098 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004382 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | -0.003901 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | 0.004100 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003724 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.008450 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.004028 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009133 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.005931 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.003489 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.004522 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004021 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.005110 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.005034 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004131 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.004393 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.004130 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.007936 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004646 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.003422 | | 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | -0.004594 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004650 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.009955 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004877 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.009416 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.003787 | | 2 1 5 2 | 1 6 1 1 | 69 36 | (-) 15854 | 0.003628 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003690 | | 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | 0.003967 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.006118 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004191 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003901 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004100 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.004522 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.004021 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004393 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004130 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008450 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004028 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.003724 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.009133 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005931 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.003489 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005110 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.005034 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004131 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.003422 | | 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | 0.004594 | | 7 1 1 3 | 10 6 2 1 | 26 44 | (-) 23198 | -0.003628 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004650 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.009955 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004877 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009416 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003787 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003690 | | 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.003967 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006118 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.007936 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004646 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004191 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.004244 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.004985 | | 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.003980 | | 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | -0.005450 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.004515 | | 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.005492 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.003895 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.005878 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.004037 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.004244 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.004985 | | 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.003980 | | 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | 0.005450 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.006399 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.004515 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.005703 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.005492 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.003895 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.005878 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.004037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199294 Printed all double excitations greater than 0.003358 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2067 % Double Excitation Contribution (+/-): 0.3613 % / 1.4320 % ||T1||/||T2|| : 7.4002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | 0.308447 | | 5 1 | 1 2 | 29 | | 0.913528 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.029218 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.040711 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.040711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.198199 Printed all double excitations greater than 0.026783 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= 0.404939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363580 9.893511 2 0.405400 11.031483 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= 0.405400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363579 9.893494 2 0.405399 11.031458 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.972144313859559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3366 % Double Excitation Contribution (+/-): 0.1635 % / 0.4999 % ||T1||/||T2|| : 12.2371 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 | 57 | | 0.661353 | | 6 2 | 2 1 | 58 | | -0.230084 | | 7 3 | 1 1 | 73 | | 0.661353 | | 7 3 | 2 1 | 74 | | -0.230084 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011305 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.006541 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008541 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.005735 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004162 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004885 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003548 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.003654 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.006970 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.004487 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003870 | | 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | -0.003405 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003548 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.004487 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.003870 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003654 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.006970 | | 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003405 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008541 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.008814 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005735 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.005490 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005427 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003570 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003298 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003276 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005529 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011305 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.006541 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004162 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004885 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003376 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003376 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003773 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003400 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004015 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | -0.003753 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008508 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004018 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008508 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.004018 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008973 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005668 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.003470 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008973 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.005668 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.003470 | | 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | 0.003753 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005333 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.004861 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003900 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003532 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004124 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.007291 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004420 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.003309 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004250 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.009582 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004815 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009547 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.003873 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | -0.003634 | | 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.003801 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006172 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.009547 | | 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.003873 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006172 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.006396 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003609 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004182 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003773 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.003400 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004015 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008973 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.005668 | | 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | 0.003753 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.004018 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003532 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004124 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008508 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004018 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.003470 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.003753 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.008973 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005668 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.003470 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005333 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004861 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003900 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008508 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.009547 | | 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.003873 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006172 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.003309 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006396 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003609 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004250 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.009582 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004815 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009547 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003873 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003634 | | 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.003801 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006172 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.007291 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004420 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004182 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003548 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003548 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.008814 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005529 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.005490 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005427 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003570 | | 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003298 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.199336 Printed all double excitations greater than 0.003258 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2988 % Double Excitation Contribution (+/-): 0.1242 % / 0.5770 % ||T1||/||T2|| : 11.9003 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 | 57 | | -0.669316 | | 6 2 | 2 1 | 58 | | 0.211011 | | 7 3 | 1 1 | 73 | | 0.669316 | | 7 3 | 2 1 | 74 | | -0.211011 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.011476 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.006458 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.011304 | | 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | -0.007056 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.005077 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.007679 | | 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | 0.003917 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006869 | | 5 2 1 2 | 18 3 1 1 | 18 57 | (-) 6458 | 0.003411 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004358 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.004613 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.004027 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003741 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.004180 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003389 | | 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | -0.003366 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003972 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006270 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | -0.005544 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | -0.004129 | | 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003455 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003389 | | 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003366 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.005544 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.004129 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003972 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.006270 | | 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003455 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.006326 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.011304 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.005675 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.007679 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.003917 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006869 | | 6 3 2 3 | 14 3 1 1 | 70 72 | (-) 8235 | -0.003411 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.004613 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.004027 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003741 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.004180 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | 0.007056 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011476 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.006458 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.005077 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004358 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | -0.003899 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | 0.004099 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003718 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.008413 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.004027 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009109 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.005927 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.003486 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.004512 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004019 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.005092 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.005018 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004122 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.004370 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.004103 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.007889 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004626 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.003418 | | 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | -0.004584 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004623 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.009921 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004863 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.009388 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.003778 | | 2 1 5 2 | 1 6 1 1 | 69 36 | (-) 15854 | 0.003623 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003677 | | 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | 0.003958 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.006112 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004181 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003899 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004099 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.004512 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.004019 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004370 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004103 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008413 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004027 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.003718 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.009109 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005927 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.003486 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005092 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.005018 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004122 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.003418 | | 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | 0.004584 | | 7 1 1 3 | 10 6 2 1 | 26 44 | (-) 23198 | -0.003623 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004623 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.009921 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004863 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009388 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003778 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003677 | | 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.003958 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006112 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.007889 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004626 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004181 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.004233 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.004972 | | 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.003977 | | 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | -0.005425 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.004490 | | 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.005489 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.003881 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.005861 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.004033 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.004233 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.004972 | | 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.003977 | | 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | 0.005425 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.006326 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.004490 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.005675 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.005489 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.003881 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.005861 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.004033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199298 Printed all double excitations greater than 0.003349 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.363579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363656 9.895594 Converged root to diff. -0.000077 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.013886550716038 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3374 % Double Excitation Contribution (+/-): 0.1633 % / 0.4993 % ||T1||/||T2|| : 12.2441 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 | 57 | | 0.661353 | | 6 2 | 2 1 | 58 | | -0.230082 | | 7 3 | 1 1 | 73 | | 0.661353 | | 7 3 | 2 1 | 74 | | -0.230082 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011289 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.006536 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008525 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.005729 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004160 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004879 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003546 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.003649 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.006961 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.004478 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003867 | | 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | -0.003403 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003546 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.004478 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.003867 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003649 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.006961 | | 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003403 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008525 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.008810 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005729 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.005479 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005423 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003566 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003296 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003273 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005531 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011289 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.006536 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004160 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004879 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003373 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003373 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003772 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003399 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004015 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | -0.003751 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008502 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004018 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008502 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.004018 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008967 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005667 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.003470 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008967 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.005667 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.003470 | | 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | 0.003751 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005328 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.004858 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003898 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003530 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004120 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.007285 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004417 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.003308 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004244 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.009577 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004813 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009542 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.003872 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | -0.003631 | | 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.003800 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006171 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.009542 | | 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.003872 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006171 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.006391 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003608 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004180 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003772 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.003399 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004015 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008967 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.005667 | | 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | 0.003751 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.004018 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003530 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004120 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008502 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004018 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.003470 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.003751 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.008967 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005667 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.003470 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005328 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004858 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003898 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008502 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.009542 | | 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.003872 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006171 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.003308 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006391 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003608 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004244 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.009577 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004813 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009542 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003872 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003631 | | 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.003800 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006171 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.007285 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004417 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004180 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003546 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003546 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.008810 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005531 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.005479 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005423 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003566 | | 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003296 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.199336 Printed all double excitations greater than 0.003256 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 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= 0.730806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3977248446 10.8226435576 2 0.6900407495 18.7769639563 3 0.7281576842 19.8141785098 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.979818111346134 @@ 6 2 -108.687502206454553 @@ 6 3 -108.649385271810019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7397 % Double Excitation Contribution : 7.2603 % ||T1||/||T2|| : 3.5740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | 0.929945 | | 6 1 | 2 2 | 18 | | -0.232993 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.147218 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.094661 | | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.061891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.192603 Printed all double excitations greater than 0.053890 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4912 % Double Excitation Contribution : 5.5088 % ||T1||/||T2|| : 4.1416 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 | 33 | | 0.962726 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051631 | | 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.048821 | | 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.057471 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.066996 | | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.054943 | | 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.049392 | | 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.051719 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.064102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.194413 Printed all double excitations greater than 0.046942 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0007 % Double Excitation Contribution : 9.9993 % ||T1||/||T2|| : 3.0001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.925563 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.118144 | | 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.064543 | | 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.125046 | | 6 1 1 1 | 5 23 2 1 | 21 23 | 11162 | 0.064875 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.071233 | | 5 4 3 1 | 26 3 1 2 | 66 11 | 19507 | 0.079538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.189737 Printed all double excitations greater than 0.063243 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= 0.728158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397727 10.822705 2 0.690049 18.777196 3 0.728159 19.814216 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.649383896232578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7397 % Double Excitation Contribution : 7.2603 % ||T1||/||T2|| : 3.5740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | 0.929945 | | 6 1 | 2 2 | 18 | | -0.232994 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.147218 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.094661 | | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.061891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.192603 Printed all double excitations greater than 0.053890 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4912 % Double Excitation Contribution : 5.5088 % ||T1||/||T2|| : 4.1416 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 | 33 | | 0.962726 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051631 | | 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.048821 | | 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.057471 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.066996 | | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.054943 | | 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.049392 | | 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.051719 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.064102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.194413 Printed all double excitations greater than 0.046942 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0007 % Double Excitation Contribution : 9.9993 % ||T1||/||T2|| : 3.0001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.925563 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.118144 | | 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.064543 | | 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.125046 | | 6 1 1 1 | 5 23 2 1 | 21 23 | 11162 | 0.064875 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.071233 | | 5 4 3 1 | 26 3 1 2 | 66 11 | 19507 | 0.079538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.189737 Printed all double excitations greater than 0.063243 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= 0.690049 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397781 10.824158 2 0.690209 18.781544 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= 0.690209 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397780 10.824155 2 0.690209 18.781531 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.687334385900698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7628 % Double Excitation Contribution : 7.2372 % ||T1||/||T2|| : 3.5802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | 0.930068 | | 6 1 | 2 2 | 18 | | -0.232995 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.146922 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.094431 | | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.061814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.192627 Printed all double excitations greater than 0.053804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5107 % Double Excitation Contribution : 5.4893 % ||T1||/||T2|| : 4.1494 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 | 33 | | 0.962822 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051450 | | 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.048737 | | 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.057289 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.066855 | | 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.046867 | | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.054751 | | 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.049244 | | 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.051580 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.063928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.194433 Printed all double excitations greater than 0.046858 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.397780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.398175 10.834889 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.398175 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.398175 10.834880 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 -108.979368422250118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9119 % Double Excitation Contribution : 7.0881 % ||T1||/||T2|| : 3.6205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | 0.930862 | | 6 1 | 2 2 | 18 | | -0.233018 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.144983 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.093034 | | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.061272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.192782 Printed all double excitations greater than 0.053247 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 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= 0.722889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3473536854 9.4519745896 2 0.6811968626 18.5363095516 3 0.7196358873 19.5822886211 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.030189270617228 @@ 6 2 -108.696346093368348 @@ 6 3 -108.657907068678412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4669 % Double Excitation Contribution (+/-): 0.2948 % / 1.2382 % ||T1||/||T2|| : 8.0143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | 0.949460 | | 6 1 | 2 2 | 18 | | -0.274979 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.029483 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.052751 | | 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.026764 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.029153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198461 Printed all double excitations greater than 0.024763 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3441 % Double Excitation Contribution (+/-): 0.3720 % / 1.2839 % ||T1||/||T2|| : 7.7065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.200710 | | 5 2 | 1 1 | 33 | | 0.949294 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.028235 | | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.029222 | | 5 1 2 1 | 12 17 1 2 | 44 44 | (-) 12928 | 0.026056 | | 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.030510 | | 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.026290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198337 Printed all double excitations greater than 0.025736 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9973 % Double Excitation Contribution (+/-): 0.3020 % / 2.7007 % ||T1||/||T2|| : 5.6836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.906281 | | 5 2 | 1 1 | 33 | | -0.234397 | | 6 1 | 2 2 | 18 | | 0.277295 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.055113 | | 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.058552 | | 6 1 1 1 | 5 23 2 1 | 21 23 | (-) 11162 | 0.053810 | | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.038048 | | 5 4 3 1 | 26 3 1 2 | 66 11 | (-) 19507 | 0.042517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196974 Printed all double excitations greater than 0.034657 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= 0.719636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347353 9.451952 2 0.681201 18.536421 3 0.719629 19.582088 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.657914449638270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4669 % Double Excitation Contribution (+/-): 0.2948 % / 1.2382 % ||T1||/||T2|| : 8.0143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | 0.949460 | | 6 1 | 2 2 | 18 | | -0.274977 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.029483 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.052751 | | 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.026764 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.029153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198461 Printed all double excitations greater than 0.024763 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3441 % Double Excitation Contribution (+/-): 0.3720 % / 1.2839 % ||T1||/||T2|| : 7.7065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.200769 | | 5 2 | 1 1 | 33 | | 0.949279 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.028234 | | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.029222 | | 5 1 2 1 | 12 17 1 2 | 44 44 | (-) 12928 | 0.026056 | | 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.030509 | | 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.026290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198337 Printed all double excitations greater than 0.025736 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9973 % Double Excitation Contribution (+/-): 0.3020 % / 2.7007 % ||T1||/||T2|| : 5.6836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.906269 | | 5 2 | 1 1 | 33 | | -0.234453 | | 6 1 | 2 2 | 18 | | 0.277291 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.055112 | | 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.058552 | | 6 1 1 1 | 5 23 2 1 | 21 23 | (-) 11162 | 0.053809 | | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.038047 | | 5 4 3 1 | 26 3 1 2 | 66 11 | (-) 19507 | 0.042517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.196974 Printed all double excitations greater than 0.034657 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= 0.681201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347417 9.453686 2 0.681350 18.540467 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= 0.681350 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347417 9.453686 2 0.681349 18.540462 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.696193486110346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4711 % Double Excitation Contribution (+/-): 0.2941 % / 1.2348 % ||T1||/||T2|| : 8.0254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | 0.949489 | | 6 1 | 2 2 | 18 | | -0.274959 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.029433 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.052646 | | 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.026730 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.029088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198465 Printed all double excitations greater than 0.024730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3507 % Double Excitation Contribution (+/-): 0.3704 % / 1.2789 % ||T1||/||T2|| : 7.7221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.200880 | | 5 2 | 1 1 | 33 | | 0.949279 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.028145 | | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.029113 | | 5 1 2 1 | 12 17 1 2 | 44 44 | (-) 12928 | 0.025983 | | 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.030415 | | 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.026198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198344 Printed all double excitations greater than 0.025685 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.347417 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347910 9.467126 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.347910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347911 9.467127 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 -109.029632441079997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5017 % Double Excitation Contribution (+/-): 0.2888 % / 1.2095 % ||T1||/||T2|| : 8.1081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | 0.949698 | | 6 1 | 2 2 | 18 | | -0.274813 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.029082 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.051852 | | 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.026459 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.028623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198496 Printed all double excitations greater than 0.024481 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 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= 0.730806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3977248446 10.8226435576 2 0.6900407495 18.7769639563 3 0.7281576842 19.8141785098 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.979818111346162 @@ 7 2 -108.687502206454539 @@ 7 3 -108.649385271810104 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7397 % Double Excitation Contribution : 7.2603 % ||T1||/||T2|| : 3.5740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | 0.929945 | | 7 1 | 2 2 | 18 | | -0.232993 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.094661 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.147218 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.061891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.192603 Printed all double excitations greater than 0.053890 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4912 % Double Excitation Contribution : 5.5088 % ||T1||/||T2|| : 4.1416 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 | 41 | | 0.962726 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051631 | | 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.048821 | | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.054943 | | 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.049392 | | 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.051719 | | 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.057471 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.064102 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.066996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.194413 Printed all double excitations greater than 0.046942 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0007 % Double Excitation Contribution : 9.9993 % ||T1||/||T2|| : 3.0001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.925563 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.064543 | | 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.125046 | | 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.118144 | | 5 4 2 1 | 19 3 1 2 | 51 11 | 10196 | 0.079538 | | 8 1 2 1 | 4 23 1 1 | 36 23 | 15659 | 0.064875 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.071233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.189737 Printed all double excitations greater than 0.063243 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= 0.728158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397727 10.822705 2 0.690049 18.777196 3 0.728159 19.814216 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.649383896232663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7397 % Double Excitation Contribution : 7.2603 % ||T1||/||T2|| : 3.5740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | 0.929945 | | 7 1 | 2 2 | 18 | | -0.232994 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.094661 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.147218 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.061891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.192603 Printed all double excitations greater than 0.053890 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4912 % Double Excitation Contribution : 5.5088 % ||T1||/||T2|| : 4.1416 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 | 41 | | 0.962726 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051631 | | 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.048821 | | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.054943 | | 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.049392 | | 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.051719 | | 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.057471 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.064102 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.066996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.194413 Printed all double excitations greater than 0.046942 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0007 % Double Excitation Contribution : 9.9993 % ||T1||/||T2|| : 3.0001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.925563 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.064543 | | 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.125046 | | 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.118144 | | 5 4 2 1 | 19 3 1 2 | 51 11 | 10196 | 0.079538 | | 8 1 2 1 | 4 23 1 1 | 36 23 | 15659 | 0.064875 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.071233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.189737 Printed all double excitations greater than 0.063243 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= 0.690049 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397781 10.824158 2 0.690209 18.781544 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= 0.690209 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397780 10.824155 2 0.690209 18.781531 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.687334385900684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7628 % Double Excitation Contribution : 7.2372 % ||T1||/||T2|| : 3.5802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | 0.930068 | | 7 1 | 2 2 | 18 | | -0.232995 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.094431 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.146922 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.061814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.192627 Printed all double excitations greater than 0.053804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5107 % Double Excitation Contribution : 5.4893 % ||T1||/||T2|| : 4.1494 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 | 41 | | 0.962822 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051450 | | 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.048737 | | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.054751 | | 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.049244 | | 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.051580 | | 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.046867 | | 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.057289 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.063928 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.066855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.194433 Printed all double excitations greater than 0.046858 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.397780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.398175 10.834889 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.398175 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.398175 10.834880 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 -108.979368422250147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9119 % Double Excitation Contribution : 7.0881 % ||T1||/||T2|| : 3.6205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | 0.930862 | | 7 1 | 2 2 | 18 | | -0.233018 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.093034 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.144983 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.061272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.192782 Printed all double excitations greater than 0.053247 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 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= 0.722889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3473536854 9.4519745896 2 0.6811968626 18.5363095516 3 0.7196358873 19.5822886211 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.030189270617257 @@ 7 2 -108.696346093368348 @@ 7 3 -108.657907068678469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4669 % Double Excitation Contribution (+/-): 0.2948 % / 1.2382 % ||T1||/||T2|| : 8.0143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | 0.949460 | | 7 1 | 2 2 | 18 | | -0.274979 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.029153 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.052751 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.029483 | | 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.026764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198461 Printed all double excitations greater than 0.024763 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3441 % Double Excitation Contribution (+/-): 0.3720 % / 1.2839 % ||T1||/||T2|| : 7.7065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.200710 | | 5 3 | 1 1 | 41 | | 0.949294 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.029222 | | 7 2 1 2 | 11 1 2 1 | 27 55 | (-) 18306 | 0.026056 | | 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.026290 | | 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.028235 | | 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.030510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198337 Printed all double excitations greater than 0.025736 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9973 % Double Excitation Contribution (+/-): 0.3020 % / 2.7007 % ||T1||/||T2|| : 5.6836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.906281 | | 5 3 | 1 1 | 41 | | -0.234397 | | 7 1 | 2 2 | 18 | | 0.277295 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.058552 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.055113 | | 5 4 2 1 | 19 3 1 2 | 51 11 | (-) 10196 | 0.042517 | | 8 1 2 1 | 4 23 1 1 | 36 23 | (-) 15659 | 0.053810 | | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.038048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196974 Printed all double excitations greater than 0.034657 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= 0.719636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347353 9.451952 2 0.681201 18.536421 3 0.719629 19.582088 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.657914449638326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4669 % Double Excitation Contribution (+/-): 0.2948 % / 1.2382 % ||T1||/||T2|| : 8.0143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | 0.949460 | | 7 1 | 2 2 | 18 | | -0.274977 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.029153 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.052751 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.029483 | | 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.026764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198461 Printed all double excitations greater than 0.024763 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3441 % Double Excitation Contribution (+/-): 0.3720 % / 1.2839 % ||T1||/||T2|| : 7.7065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.200769 | | 5 3 | 1 1 | 41 | | 0.949279 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.029222 | | 7 2 1 2 | 11 1 2 1 | 27 55 | (-) 18306 | 0.026056 | | 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.026290 | | 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.028234 | | 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.030509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198337 Printed all double excitations greater than 0.025736 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9973 % Double Excitation Contribution (+/-): 0.3020 % / 2.7007 % ||T1||/||T2|| : 5.6836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.906269 | | 5 3 | 1 1 | 41 | | -0.234453 | | 7 1 | 2 2 | 18 | | 0.277291 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.058552 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.055112 | | 5 4 2 1 | 19 3 1 2 | 51 11 | (-) 10196 | 0.042517 | | 8 1 2 1 | 4 23 1 1 | 36 23 | (-) 15659 | 0.053809 | | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.038047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.196974 Printed all double excitations greater than 0.034657 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= 0.681201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347417 9.453686 2 0.681350 18.540467 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= 0.681350 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347417 9.453686 2 0.681349 18.540462 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.696193486110317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4711 % Double Excitation Contribution (+/-): 0.2941 % / 1.2348 % ||T1||/||T2|| : 8.0254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | 0.949489 | | 7 1 | 2 2 | 18 | | -0.274959 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.029088 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.052646 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.029433 | | 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.026730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198465 Printed all double excitations greater than 0.024730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3507 % Double Excitation Contribution (+/-): 0.3704 % / 1.2789 % ||T1||/||T2|| : 7.7221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.200880 | | 5 3 | 1 1 | 41 | | 0.949279 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.029113 | | 7 2 1 2 | 11 1 2 1 | 27 55 | (-) 18306 | 0.025983 | | 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.026198 | | 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.028145 | | 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.030415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198344 Printed all double excitations greater than 0.025685 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.347417 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347910 9.467126 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.347910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347911 9.467127 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 -109.029632441080025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5017 % Double Excitation Contribution (+/-): 0.2888 % / 1.2095 % ||T1||/||T2|| : 8.1081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | 0.949698 | | 7 1 | 2 2 | 18 | | -0.274813 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.028623 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.051852 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.029082 | | 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.026459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198496 Printed all double excitations greater than 0.024481 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25984 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= 0.878828 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4397814286 11.9670614217 2 0.4523934404 12.3102517195 3 0.8684857892 23.6327004899 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.937761527409805 @@ 8 2 -108.925149515642900 @@ 8 3 -108.509057166827873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2854 % Double Excitation Contribution : 2.7146 % ||T1||/||T2|| : 5.9864 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 | 33 | | -0.669574 | | 7 2 | 1 1 | 17 | | 0.669574 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.009752 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.007952 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | -0.011099 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.012461 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.010873 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.009023 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.010754 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.006665 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.006940 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.008335 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008105 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.018022 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.009915 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.010754 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.009727 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.011695 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.008123 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.010502 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008139 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.012461 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.010873 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.009023 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.010754 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.006665 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.011695 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.008123 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.006940 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.008335 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008105 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.010502 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008139 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.009752 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.007952 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.011099 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.018022 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.009915 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.010754 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.009727 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | 0.007972 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | -0.008143 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.018057 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.011694 | | 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.006902 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | -0.008009 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.017329 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.008009 | | 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.007248 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.006753 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.018057 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.011694 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.006753 | | 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.006902 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.009911 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.010374 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008521 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.017329 | | 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.009095 | | 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | -0.009095 | | 5 4 2 2 | 10 6 1 1 | 42 36 | 9157 | 0.007171 | | 5 4 2 2 | 20 6 1 1 | 52 36 | 9167 | 0.007171 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.019531 | | 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.007760 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.019531 | | 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.007760 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.012412 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.012412 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.009088 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | -0.007972 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | 0.008143 | | 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.006902 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.017329 | | 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.008009 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.017329 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | 0.008009 | | 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.007248 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.018057 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.011694 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.006753 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.018057 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.011694 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.006753 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.009911 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.010374 | | 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.006902 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008521 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.019531 | | 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.007760 | | 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | -0.009095 | | 7 1 1 2 | 12 14 2 1 | 28 44 | 16530 | 0.007171 | | 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.009095 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.019531 | | 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.007760 | | 5 1 3 2 | 13 14 1 1 | 53 44 | 16555 | -0.007171 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.012412 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.012412 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.009088 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.009752 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.007952 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.010754 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.010163 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.007989 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009362 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008237 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.012398 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008271 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.006987 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.012647 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.011099 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.008607 | | 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.006865 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.010754 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.007100 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.007825 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.010914 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.011695 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.012822 | | 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | 0.007116 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008848 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.008123 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.015470 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.016511 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.008836 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.009752 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | -0.007952 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.010754 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.007100 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.015470 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.016511 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008271 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.008836 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008237 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.012647 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.011099 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.008607 | | 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.006865 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.010754 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.010163 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.007825 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.010914 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.011695 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.012822 | | 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | -0.007116 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008848 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.008123 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.007989 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009362 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.012398 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.006987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.197267 Printed all double excitations greater than 0.006590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8772 % Double Excitation Contribution : 4.1228 % ||T1||/||T2|| : 4.8224 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 | 33 | | 0.668894 | | 7 2 | 1 1 | 17 | | 0.668894 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.070321 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.070321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.195834 Printed all double excitations greater than 0.040609 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9866 % Double Excitation Contribution : 8.0134 % ||T1||/||T2|| : 3.3881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 34 | | 0.652298 | | 7 2 | 2 1 | 18 | | 0.652182 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.069224 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.063770 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.056994 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.057003 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.063782 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.069233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9354 Printed all single excitations greater than 0.191819 Printed all double excitations greater than 0.056616 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= 0.868486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439825 11.968254 2 0.452448 12.311741 3 0.868540 23.634173 Converged root to diff. -0.000054 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.509003052555968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2860 % Double Excitation Contribution : 2.7140 % ||T1||/||T2|| : 5.9872 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 | 33 | | -0.669577 | | 7 2 | 1 1 | 17 | | 0.669577 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.009751 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.007952 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | -0.011095 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.012460 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.010873 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.009022 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.010754 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.006666 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.006939 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.008337 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008104 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.018022 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.009914 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.010754 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.009728 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.011694 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.008123 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.010500 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008138 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.012460 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.010873 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.009022 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.010754 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.006666 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.011694 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.008123 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.006939 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.008337 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008104 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.010500 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008138 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.009751 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.007952 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.011095 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.018022 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.009914 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.010754 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.009728 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | 0.007972 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | -0.008143 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.018055 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.011694 | | 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.006903 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | -0.008009 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.017325 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.008009 | | 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.007247 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.006753 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.018055 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.011694 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.006753 | | 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.006903 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.009909 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.010373 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008521 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.017325 | | 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.009095 | | 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | -0.009095 | | 5 4 2 2 | 10 6 1 1 | 42 36 | 9157 | 0.007172 | | 5 4 2 2 | 20 6 1 1 | 52 36 | 9167 | 0.007172 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.019529 | | 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.007761 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.019529 | | 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.007761 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.012411 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.012411 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.009086 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | -0.007972 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | 0.008143 | | 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.006903 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.017325 | | 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.008009 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.017325 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | 0.008009 | | 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.007247 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.018055 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.011694 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.006753 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.018055 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.011694 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.006753 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.009909 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.010373 | | 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.006903 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008521 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.019529 | | 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.007761 | | 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | -0.009095 | | 7 1 1 2 | 12 14 2 1 | 28 44 | 16530 | 0.007172 | | 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.009095 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.019529 | | 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.007761 | | 5 1 3 2 | 13 14 1 1 | 53 44 | 16555 | -0.007172 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.012411 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.012411 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.009086 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.009751 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.007952 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.010754 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.010165 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.007977 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009362 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008236 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.012394 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008269 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.006987 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.012637 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.011095 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.008604 | | 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.006864 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.010754 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.007103 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.007821 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.010912 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.011694 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.012813 | | 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | 0.007114 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008845 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.008123 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.015457 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.016511 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.008834 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.009751 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | -0.007952 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.010754 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.007103 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.015457 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.016511 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008269 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.008834 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008236 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.012637 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.011095 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.008604 | | 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.006864 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.010754 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.010165 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.007821 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.010912 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.011694 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.012813 | | 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | -0.007114 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008845 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.008123 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.007977 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009362 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.012394 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.006987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.197267 Printed all double excitations greater than 0.006590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8797 % Double Excitation Contribution : 4.1203 % ||T1||/||T2|| : 4.8239 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 | 33 | | 0.668899 | | 7 2 | 1 1 | 17 | | 0.668899 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.070270 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.070270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.195836 Printed all double excitations greater than 0.040597 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9944 % Double Excitation Contribution : 8.0056 % ||T1||/||T2|| : 3.3899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 34 | | 0.652325 | | 7 2 | 2 1 | 18 | | 0.652209 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.069179 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.063725 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.056958 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.056968 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.063737 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.069188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9355 Printed all single excitations greater than 0.191827 Printed all double excitations greater than 0.056588 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= 0.452448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441367 12.010200 2 0.454304 12.362251 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= 0.454304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441361 12.010050 2 0.454298 12.362069 Converged root to diff. 0.000007 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.923245267082777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3106 % Double Excitation Contribution : 2.6894 % ||T1||/||T2|| : 6.0153 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 | 33 | | -0.669561 | | 7 2 | 1 1 | 17 | | 0.669561 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.009703 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.007941 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | -0.010982 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.012436 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.010906 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.009071 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.010739 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.006718 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.006921 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.008339 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008102 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.017979 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.009936 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.010739 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.009761 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.011627 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.008104 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.010463 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008143 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.012436 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.010906 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.009071 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.010739 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.006718 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.011627 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.008104 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.006921 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.008339 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008102 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.010463 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008143 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.009703 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.007941 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.010982 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.017979 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.009936 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.010739 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.009761 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | 0.007963 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | -0.008140 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.017959 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.011680 | | 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.006890 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | -0.008006 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.017148 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.008006 | | 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.007071 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.006744 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.017959 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.011680 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.006744 | | 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.006890 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.009821 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.010289 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008454 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.017148 | | 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.009058 | | 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | -0.009058 | | 5 4 2 2 | 10 6 1 1 | 42 36 | 9157 | 0.007152 | | 5 4 2 2 | 20 6 1 1 | 52 36 | 9167 | 0.007152 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.019413 | | 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.007732 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.019413 | | 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.007732 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.012392 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.012392 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.009035 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | -0.007963 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | 0.008140 | | 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.006890 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.017148 | | 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.008006 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.017148 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | 0.008006 | | 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.007071 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.017959 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.011680 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.006744 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.017959 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.011680 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.006744 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.009821 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.010289 | | 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.006890 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008454 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.019413 | | 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.007732 | | 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | -0.009058 | | 7 1 1 2 | 12 14 2 1 | 28 44 | 16530 | 0.007152 | | 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.009058 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.019413 | | 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.007732 | | 5 1 3 2 | 13 14 1 1 | 53 44 | 16555 | -0.007152 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.012392 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.012392 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.009035 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.009703 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.007941 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.010739 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.010227 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.007574 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009418 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008207 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.012248 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008248 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.006950 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.012287 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.010982 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.008508 | | 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.006808 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.010739 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.007184 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.007621 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.010772 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.011627 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.012583 | | 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | 0.007074 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008732 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.008104 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.015011 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.016491 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.008707 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.009703 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | -0.007941 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.010739 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.007184 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.015011 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.016491 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008248 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.008707 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008207 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.012287 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.010982 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.008508 | | 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.006808 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.010739 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.010227 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.007621 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.010772 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.011627 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.012583 | | 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | -0.007074 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008732 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.008104 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.007574 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009418 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.012248 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.006950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.197292 Printed all double excitations greater than 0.006560 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9782 % Double Excitation Contribution : 4.0218 % ||T1||/||T2|| : 4.8851 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 | 33 | | 0.669152 | | 7 2 | 1 1 | 17 | | 0.669152 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.067976 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.067976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.195937 Printed all double excitations greater than 0.040109 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.441361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441402 12.011159 Converged root to diff. -0.000041 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.936140972689188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3111 % Double Excitation Contribution : 2.6889 % ||T1||/||T2|| : 6.0158 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 | 33 | | -0.669561 | | 7 2 | 1 1 | 17 | | 0.669561 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.009702 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.007941 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | -0.010982 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.012439 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.010903 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.009071 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.010739 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.006719 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.006921 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.008340 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008102 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.017977 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.009936 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.010739 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.009762 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.011627 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.008104 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.010462 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008142 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.012439 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.010903 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.009071 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.010739 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.006719 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.011627 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.008104 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.006921 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.008340 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008102 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.010462 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008142 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.009702 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.007941 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.010982 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.017977 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.009936 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.010739 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.009762 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | 0.007963 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | -0.008140 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.017956 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.011680 | | 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.006891 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | -0.008006 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.017147 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.008006 | | 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.007067 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.006744 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.017956 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.011680 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.006744 | | 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.006891 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.009819 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.010286 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008452 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.017147 | | 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.009057 | | 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | -0.009057 | | 5 4 2 2 | 10 6 1 1 | 42 36 | 9157 | 0.007152 | | 5 4 2 2 | 20 6 1 1 | 52 36 | 9167 | 0.007152 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.019412 | | 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.007733 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.019412 | | 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.007733 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.012393 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.012393 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.009035 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | -0.007963 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | 0.008140 | | 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.006891 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.017147 | | 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.008006 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.017147 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | 0.008006 | | 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.007067 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.017956 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.011680 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.006744 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.017956 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.011680 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.006744 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.009819 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.010286 | | 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.006891 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008452 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.019412 | | 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.007733 | | 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | -0.009057 | | 7 1 1 2 | 12 14 2 1 | 28 44 | 16530 | 0.007152 | | 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.009057 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.019412 | | 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.007733 | | 5 1 3 2 | 13 14 1 1 | 53 44 | 16555 | -0.007152 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.012393 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.012393 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.009035 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.009702 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.007941 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.010739 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.010229 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.007567 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009416 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008206 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.012241 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008246 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.006949 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.012281 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.010982 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.008507 | | 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.006804 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.010739 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.007186 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.007616 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.010770 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.011627 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.012578 | | 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | 0.007073 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008728 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.008104 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.015004 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.016489 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.008700 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.009702 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | -0.007941 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.010739 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.007186 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.015004 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.016489 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008246 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.008700 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008206 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.012281 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.010982 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.008507 | | 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.006804 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.010739 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.010229 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.007616 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.010770 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.011627 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.012578 | | 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | -0.007073 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008728 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.008104 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.007567 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009416 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.012241 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.006949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.197293 Printed all double excitations greater than 0.006559 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51912 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= 0.868638 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4040709505 10.9953298823 2 0.4330034018 11.7826219299 3 0.8286803321 22.5495389037 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.973472005490436 @@ 8 2 -108.944539554221208 @@ 8 3 -108.548862623906800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2891 % Double Excitation Contribution (+/-): 0.1265 % / 0.5844 % ||T1||/||T2|| : 11.8180 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 | 33 | | 0.669423 | | 6 3 | 2 1 | 34 | | -0.210652 | | 7 2 | 1 1 | 17 | | 0.669423 | | 7 2 | 2 1 | 18 | | -0.210652 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003411 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.003461 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005300 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.003855 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005136 | | 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | 0.003547 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004377 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.006657 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.006791 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.005562 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.003959 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.003461 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005300 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.003855 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005136 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | 0.003547 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004377 | | 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003411 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.006532 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.006657 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.006791 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.005754 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.005562 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.003959 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003905 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004102 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.009177 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.005938 | | 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.003734 | | 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.004031 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004443 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004177 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.003495 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004540 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004024 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005141 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.005063 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004149 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008520 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.008020 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.004682 | | 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.003430 | | 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.004609 | | 5 4 2 2 | 20 6 1 1 | 52 36 | (-) 9167 | -0.003636 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004700 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.010013 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004898 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.003918 | | 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | -0.003713 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.003982 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.009467 | | 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.003801 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006128 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004208 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003905 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004102 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008520 | | 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.004031 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004540 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004024 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.009177 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.005938 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.003495 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005141 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.005063 | | 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | 0.003734 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004149 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004443 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004177 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.009467 | | 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.003801 | | 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.003430 | | 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.004609 | | 7 1 1 2 | 12 14 2 1 | 28 44 | (-) 16530 | 0.003636 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004700 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.010013 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004898 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003918 | | 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | -0.003713 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.003982 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006128 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.008020 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.004682 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004208 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.004264 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.005007 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.003376 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.003984 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003779 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.003699 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004387 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.005879 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.003933 | | 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003481 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.003408 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.005706 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005494 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.004175 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005498 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003392 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.005137 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005907 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.004073 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.006392 | | 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | -0.003477 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.004427 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004043 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.009618 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006153 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.004264 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.005007 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.003376 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.003984 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.005754 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005498 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003392 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.009618 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006153 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.003933 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.003408 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.005706 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005494 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.004175 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.003779 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.005137 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005907 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.004073 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.006392 | | 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | -0.003477 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.004427 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004043 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.006532 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.003699 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004387 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.005879 | | 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199288 Printed all double excitations greater than 0.003373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7706 % Double Excitation Contribution (+/-): 0.1575 % / 1.0719 % ||T1||/||T2|| : 8.9632 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 | 33 | | 0.673972 | | 7 2 | 1 1 | 17 | | -0.673972 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.036079 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.036079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.198767 Printed all double excitations greater than 0.022176 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.2475 % Double Excitation Contribution (+/-): 0.9127 % / 92.8399 % ||T1||/||T2|| : 0.2581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.174088 | | 6 3 | 2 1 | 34 | | -0.067135 | | 7 2 | 2 1 | 18 | | -0.067160 | | 8 1 | 1 2 | 9 | | -0.137382 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.629706 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.629708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9226 Printed all single excitations greater than 0.049990 Printed all double excitations greater than 0.193652 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= 0.828680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.404202 10.998908 2 0.433202 11.788019 3 0.829778 22.579409 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= 0.829778 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.404200 10.998830 2 0.433198 11.787912 3 0.829751 22.578665 Converged root to diff. 0.000027 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.547792244753225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2900 % Double Excitation Contribution (+/-): 0.1262 % / 0.5838 % ||T1||/||T2|| : 11.8254 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 | 33 | | 0.669411 | | 6 3 | 2 1 | 34 | | -0.210692 | | 7 2 | 1 1 | 17 | | 0.669411 | | 7 2 | 2 1 | 18 | | -0.210691 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003408 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.003461 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005301 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.003855 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005133 | | 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | 0.003547 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004376 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.006653 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.006789 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.005562 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.003961 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.003461 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005301 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.003855 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005133 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | 0.003547 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004376 | | 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003408 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.006514 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.006653 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.006789 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.005747 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.005562 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.003961 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003904 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004102 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.009171 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.005937 | | 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.003733 | | 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.004031 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004442 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004172 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.003494 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004537 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004023 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005136 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.005059 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004147 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008511 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.008011 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.004678 | | 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.003429 | | 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.004607 | | 5 4 2 2 | 20 6 1 1 | 52 36 | (-) 9167 | -0.003635 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004693 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.010006 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004896 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.003915 | | 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | -0.003710 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.003981 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.009460 | | 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.003799 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006127 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004205 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003904 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004102 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008511 | | 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.004031 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004537 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004023 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.009171 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.005937 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.003494 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005136 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.005059 | | 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | 0.003733 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004147 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004442 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004172 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.009460 | | 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.003799 | | 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.003429 | | 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.004607 | | 7 1 1 2 | 12 14 2 1 | 28 44 | (-) 16530 | 0.003635 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004693 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.010006 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004896 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003915 | | 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | -0.003710 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.003981 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006127 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.008011 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.004678 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004205 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.004261 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.005004 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.003374 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.003984 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003783 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.003683 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004387 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.005867 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.003930 | | 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003478 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.003396 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.005691 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005489 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.004172 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005497 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003396 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.005132 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005904 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.004064 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.006382 | | 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | -0.003474 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.004419 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004042 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.009597 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006152 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.004261 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.005004 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.003374 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.003984 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.005747 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005497 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003396 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.009597 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006152 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.003930 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.003396 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.005691 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005489 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.004172 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.003783 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.005132 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005904 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.004064 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.006382 | | 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | -0.003474 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.004419 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004042 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.006514 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.003682 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004387 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.005867 | | 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199289 Printed all double excitations greater than 0.003371 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7741 % Double Excitation Contribution (+/-): 0.1572 % / 1.0687 % ||T1||/||T2|| : 8.9763 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 | 33 | | 0.673973 | | 7 2 | 1 1 | 17 | | -0.673973 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.035939 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.035939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.198770 Printed all double excitations greater than 0.022144 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.3595 % Double Excitation Contribution (+/-): 0.9097 % / 92.7308 % ||T1||/||T2|| : 0.2606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.175241 | | 6 3 | 2 1 | 34 | | -0.069195 | | 7 2 | 2 1 | 18 | | -0.069188 | | 8 1 | 1 2 | 9 | | -0.137680 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.629262 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.629262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9226 Printed all single excitations greater than 0.050436 Printed all double excitations greater than 0.193536 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= 0.433198 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405332 11.029636 2 0.434901 11.834264 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= 0.434901 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405328 11.029543 2 0.434897 11.834140 Converged root to diff. 0.000005 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.942646282164873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2983 % Double Excitation Contribution (+/-): 0.1243 % / 0.5773 % ||T1||/||T2|| : 11.8962 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 | 33 | | 0.669319 | | 6 3 | 2 1 | 34 | | -0.211001 | | 7 2 | 1 1 | 17 | | 0.669319 | | 7 2 | 2 1 | 18 | | -0.211001 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003390 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.003462 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005311 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.003861 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005097 | | 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | 0.003546 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004365 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.006597 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.006769 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.005554 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.003969 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.003462 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005311 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.003861 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005097 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | 0.003546 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004365 | | 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003390 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.006338 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.006597 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.006769 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.005679 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.005554 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.003969 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003899 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004099 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.009113 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.005927 | | 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.003720 | | 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.004027 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004374 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004105 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.003487 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004514 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004019 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005094 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.005020 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004124 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008417 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.007894 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.004627 | | 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.003419 | | 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.004586 | | 5 4 2 2 | 20 6 1 1 | 52 36 | (-) 9167 | -0.003624 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004627 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.009925 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004865 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.003883 | | 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | -0.003679 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.003959 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.009391 | | 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.003779 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006113 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004183 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003899 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004099 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008417 | | 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.004027 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004514 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004019 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.009113 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.005927 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.003487 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005094 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.005020 | | 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | 0.003720 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004124 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004374 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004105 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.009391 | | 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.003779 | | 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.003419 | | 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.004586 | | 7 1 1 2 | 12 14 2 1 | 28 44 | (-) 16530 | 0.003624 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004627 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.009925 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004865 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003883 | | 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | -0.003679 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.003959 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006113 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.007894 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.004627 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004183 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.004235 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004974 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.003367 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.003977 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003807 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.003534 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004389 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.005794 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.003912 | | 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003458 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.005552 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005427 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.004131 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005489 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003421 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.005080 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005863 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.003978 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.006276 | | 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | -0.003455 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.004362 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004033 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.009383 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006140 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.004235 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004974 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.003367 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.003977 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.005679 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005489 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003421 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.009383 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006140 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.003912 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.005552 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005427 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.004131 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.003807 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.005080 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005863 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.003978 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.006276 | | 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | -0.003455 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.004362 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004033 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.006338 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.003534 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004389 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.005794 | | 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199297 Printed all double excitations greater than 0.003351 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8047 % Double Excitation Contribution (+/-): 0.1548 % / 1.0405 % ||T1||/||T2|| : 9.0917 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 | 33 | | 0.673980 | | 7 2 | 1 1 | 17 | | -0.673980 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.034773 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.034773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.198801 Printed all double excitations greater than 0.021866 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.405328 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405387 11.031152 Converged root to diff. -0.000059 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.972155572692472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2983 % Double Excitation Contribution (+/-): 0.1243 % / 0.5773 % ||T1||/||T2|| : 11.8962 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 | 33 | | 0.669319 | | 6 3 | 2 1 | 34 | | -0.211001 | | 7 2 | 1 1 | 17 | | 0.669319 | | 7 2 | 2 1 | 18 | | -0.211001 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003390 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.003462 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005311 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.003861 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005097 | | 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | 0.003546 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004365 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.006597 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.006769 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.005554 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.003969 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.003462 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005311 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.003861 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005097 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | 0.003546 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004365 | | 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003390 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.006338 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.006597 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.006769 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.005679 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.005554 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.003969 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003899 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004099 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.009113 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.005927 | | 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.003720 | | 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.004027 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004374 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004105 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.003487 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004514 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004019 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005094 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.005020 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004124 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008417 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.007894 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.004627 | | 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.003419 | | 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.004586 | | 5 4 2 2 | 20 6 1 1 | 52 36 | (-) 9167 | -0.003624 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004627 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.009925 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004865 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.003883 | | 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | -0.003679 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.003959 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.009391 | | 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.003779 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006113 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004183 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003899 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004099 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008417 | | 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.004027 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004514 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004019 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.009113 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.005927 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.003487 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005094 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.005020 | | 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | 0.003720 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004124 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004374 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004105 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.009391 | | 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.003779 | | 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.003419 | | 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.004586 | | 7 1 1 2 | 12 14 2 1 | 28 44 | (-) 16530 | 0.003624 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004627 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.009925 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004865 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003883 | | 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | -0.003679 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.003959 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006113 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.007894 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.004627 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004183 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.004235 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004974 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.003367 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.003977 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003807 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.003534 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004389 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.005794 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.003912 | | 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003458 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.005552 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005427 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.004131 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005489 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003421 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.005080 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005863 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.003978 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.006276 | | 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | -0.003455 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.004362 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004033 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.009383 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006140 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.004235 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004974 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.003367 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.003977 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.005679 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005489 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003421 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.009383 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006140 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.003912 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.005552 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005427 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.004131 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.003807 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.005080 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005863 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.003978 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.006276 | | 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | -0.003455 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.004362 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004033 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.006338 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.003534 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004389 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.005794 | | 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199297 Printed all double excitations greater than 0.003351 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.9801645072 Total MP2 energy: -109.3591896421 Total CC2 energy: -109.3637904735 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5972027 | 16.25071 | 131070.837 | 94.86 | | ^1Ag | 2 | 0.6851203 | 18.64307 | 150366.519 | 96.17 | | ^1Ag | 3 | 0.7143520 | 19.43851 | 156782.131 | 92.82 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5550285 | 15.10309 | 121814.680 | 98.57 | | ^3Ag | 2 | 0.6604810 | 17.97260 | 144958.819 | 98.71 | | ^3Ag | 3 | 0.6962607 | 18.94622 | 152811.554 | 98.71 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5407154 | 14.71361 | 118673.309 | 94.01 | | ^1B3u | 2 | 0.6340894 | 17.25445 | 139166.530 | 95.20 | | ^1B3u | 3 | 0.6669563 | 18.14881 | 146379.995 | 96.77 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4456587 | 12.12699 | 97810.767 | 98.71 | | ^3B3u | 2 | 0.6202190 | 16.87702 | 136122.340 | 98.53 | | ^3B3u | 3 | 0.6590505 | 17.93368 | 144644.865 | 98.84 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5407154 | 14.71361 | 118673.309 | 94.01 | | ^1B2u | 2 | 0.6340894 | 17.25445 | 139166.530 | 95.20 | | ^1B2u | 3 | 0.6669563 | 18.14881 | 146379.995 | 96.77 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4456587 | 12.12699 | 97810.767 | 98.71 | | ^3B2u | 2 | 0.6202190 | 16.87702 | 136122.340 | 98.53 | | ^3B2u | 3 | 0.6590505 | 17.93368 | 144644.865 | 98.84 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7186601 | 19.55573 | 157727.650 | 96.95 | | ^1B1g | 2 | 0.7234633 | 19.68644 | 158781.843 | 97.09 | | ^1B1g | 3 | 0.9761415 | 26.56216 | 214238.297 | 95.33 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7110923 | 19.34980 | 156066.708 | 99.11 | | ^3B1g | 2 | 0.7241540 | 19.70523 | 158933.432 | 99.03 | | ^3B1g | 3 | 0.9677444 | 26.33366 | 212395.343 | 98.55 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4708723 | 12.81309 | 103344.516 | 97.78 | | ^1B1u | 2 | 0.5948461 | 16.18659 | 130553.638 | 95.79 | | ^1B1u | 3 | 0.6260404 | 17.03543 | 137399.980 | 95.07 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3771309 | 10.26225 | 82770.671 | 99.51 | | ^3B1u | 2 | 0.4171058 | 11.35003 | 91544.132 | 99.48 | | ^3B1u | 3 | 0.5821950 | 15.84233 | 127777.023 | 98.60 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4015250 | 10.92605 | 88124.550 | 95.59 | | ^1B2g | 2 | 0.7056811 | 19.20256 | 154879.100 | 96.51 | | ^1B2g | 3 | 0.7291446 | 19.84103 | 160028.734 | 94.41 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3521210 | 9.58170 | 77281.633 | 98.91 | | ^3B2g | 2 | 0.6943897 | 18.89531 | 152400.931 | 98.84 | | ^3B2g | 3 | 0.7260399 | 19.75655 | 159347.345 | 98.26 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4015250 | 10.92605 | 88124.550 | 95.59 | | ^1B3g | 2 | 0.7056811 | 19.20256 | 154879.100 | 96.51 | | ^1B3g | 3 | 0.7291446 | 19.84103 | 160028.734 | 94.41 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3521210 | 9.58170 | 77281.633 | 98.91 | | ^3B3g | 2 | 0.6943897 | 18.89531 | 152400.931 | 98.84 | | ^3B3g | 3 | 0.7260399 | 19.75655 | 159347.345 | 98.26 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4532907 | 12.33467 | 99485.804 | 98.11 | | ^1Au | 2 | 0.4708722 | 12.81308 | 103344.499 | 97.78 | | ^1Au | 3 | 0.8884178 | 24.17508 | 194985.170 | 96.31 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4171054 | 11.35001 | 91544.045 | 99.48 | | ^3Au | 2 | 0.4527922 | 12.32110 | 99376.408 | 99.31 | | ^3Au | 3 | 0.8784349 | 23.90343 | 192794.177 | 98.83 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7665877943 2 ^1Ag -108.6786701978 3 ^1Ag -108.6494385184 1 ^3Ag -108.8087619465 2 ^3Ag -108.7033094912 3 ^3Ag -108.6675297973 1 ^1B3u -108.8230750857 2 ^1B3u -108.7297011030 3 ^1B3u -108.6968341362 1 ^3B3u -108.9181318221 2 ^3B3u -108.7435714497 3 ^3B3u -108.7047399690 1 ^1B2u -108.8230750857 2 ^1B2u -108.7297011030 3 ^1B2u -108.6968341362 1 ^3B2u -108.9181318221 2 ^3B2u -108.7435714497 3 ^3B2u -108.7047399690 1 ^1B1g -108.6451304165 2 ^1B1g -108.6403271575 3 ^1B1g -108.3876489583 1 ^3B1g -108.6526982224 2 ^3B1g -108.6396364662 3 ^3B1g -108.3960460770 1 ^1B1u -108.8929182081 2 ^1B1u -108.7689443264 3 ^1B1u -108.7377500944 1 ^3B1u -108.9866595455 2 ^3B1u -108.9466847149 3 ^3B1u -108.7815955141 1 ^1B2g -108.9622654776 2 ^1B2g -108.6581093650 3 ^1B2g -108.6346459026 1 ^3B2g -109.0116694405 2 ^3B2g -108.6694007325 3 ^3B2g -108.6377505425 1 ^1B3g -108.9622654776 2 ^1B3g -108.6581093650 3 ^1B3g -108.6346459026 1 ^3B3g -109.0116694405 2 ^3B3g -108.6694007325 3 ^3B3g -108.6377505425 1 ^1Au -108.9104997927 2 ^1Au -108.8929182849 3 ^1Au -108.4753726622 1 ^3Au -108.9466851112 2 ^3Au -108.9109982365 3 ^3Au -108.4853555609 Total SCF energy: -108.9801645072 Total RSTAR energy: -109.3637904735 Total CCSD energy: -109.3596670673 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6026239 | 16.39823 | 132260.665 | 94.21 | | ^1Ag | 2 | 0.6818481 | 18.55403 | 149648.356 | 94.53 | | ^1Ag | 3 | 0.7296264 | 19.85414 | 160134.473 | 91.99 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5575756 | 15.17240 | 122373.691 | 98.57 | | ^3Ag | 2 | 0.6602286 | 17.96573 | 144903.423 | 98.49 | | ^3Ag | 3 | 0.6901135 | 18.77894 | 151462.415 | 98.91 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5311569 | 14.45351 | 116575.453 | 89.79 | | ^1B3u | 2 | 0.6379255 | 17.35884 | 140008.459 | 94.53 | | ^1B3u | 3 | 0.6594457 | 17.94443 | 144731.600 | 95.94 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4412061 | 12.00583 | 96833.553 | 98.36 | | ^3B3u | 2 | 0.6217813 | 16.91953 | 136465.223 | 98.55 | | ^3B3u | 3 | 0.6512016 | 17.72010 | 142922.231 | 98.52 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5311569 | 14.45351 | 116575.453 | 89.79 | | ^1B2u | 2 | 0.6379255 | 17.35884 | 140008.459 | 94.53 | | ^1B2u | 3 | 0.6594457 | 17.94443 | 144731.600 | 95.94 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4412061 | 12.00583 | 96833.553 | 98.36 | | ^3B2u | 2 | 0.6217813 | 16.91953 | 136465.223 | 98.55 | | ^3B2u | 3 | 0.6512016 | 17.72010 | 142922.231 | 98.52 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7083587 | 19.27542 | 155466.765 | 95.68 | | ^1B1g | 2 | 0.7134186 | 19.41311 | 156577.281 | 95.98 | | ^1B1g | 3 | 0.8972801 | 24.41623 | 196930.212 | 11.76 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7014144 | 19.08646 | 153942.671 | 98.85 | | ^3B1g | 2 | 0.7137646 | 19.42252 | 156653.225 | 98.71 | | ^3B1g | 3 | 0.9332481 | 25.39497 | 204824.274 | 2.41 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4589596 | 12.48893 | 100729.985 | 96.53 | | ^1B1u | 2 | 0.5955552 | 16.20588 | 130709.260 | 95.17 | | ^1B1u | 3 | 0.6320633 | 17.19932 | 138721.860 | 94.18 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3633827 | 9.88815 | 79753.283 | 99.41 | | ^3B1u | 2 | 0.4066970 | 11.06679 | 89259.666 | 99.37 | | ^3B1u | 3 | 0.5849837 | 15.91822 | 128389.090 | 98.62 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4002136 | 10.89037 | 87836.735 | 94.34 | | ^1B2g | 2 | 0.6997551 | 19.04130 | 153578.492 | 95.74 | | ^1B2g | 3 | 0.7308059 | 19.88624 | 160393.344 | 92.84 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3496312 | 9.51395 | 76735.178 | 98.78 | | ^3B2g | 2 | 0.6896087 | 18.76521 | 151351.616 | 98.74 | | ^3B2g | 3 | 0.7228886 | 19.67080 | 158655.711 | 97.86 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4002136 | 10.89037 | 87836.735 | 94.34 | | ^1B3g | 2 | 0.6997551 | 19.04130 | 153578.492 | 95.74 | | ^1B3g | 3 | 0.7308059 | 19.88624 | 160393.344 | 92.84 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3496312 | 9.51395 | 76735.178 | 98.78 | | ^3B3g | 2 | 0.6896087 | 18.76521 | 151351.616 | 98.74 | | ^3B3g | 3 | 0.7228886 | 19.67080 | 158655.711 | 97.86 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4447645 | 12.10266 | 97614.533 | 97.52 | | ^1Au | 2 | 0.4589596 | 12.48893 | 100729.984 | 96.53 | | ^1Au | 3 | 0.8788284 | 23.91414 | 192880.539 | 94.40 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4066966 | 11.06678 | 89259.582 | 99.37 | | ^3Au | 2 | 0.4395750 | 11.96145 | 96475.568 | 99.00 | | ^3Au | 3 | 0.8686385 | 23.63686 | 190644.110 | 98.34 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7570431317 2 ^1Ag -108.6778189808 3 ^1Ag -108.6300407158 1 ^3Ag -108.8020914995 2 ^3Ag -108.6994384872 3 ^3Ag -108.6695535190 1 ^1B3u -108.8285102172 2 ^1B3u -108.7217415829 3 ^1B3u -108.7002213721 1 ^3B3u -108.9184609307 2 ^3B3u -108.7378857569 3 ^3B3u -108.7084654597 1 ^1B2u -108.8285102172 2 ^1B2u -108.7217415829 3 ^1B2u -108.7002213721 1 ^3B2u -108.9184609307 2 ^3B2u -108.7378857569 3 ^3B2u -108.7084654597 1 ^1B1g -108.6513083603 2 ^1B1g -108.6462484772 3 ^1B1g -108.4623869906 1 ^3B1g -108.6582526407 2 ^3B1g -108.6459024503 3 ^3B1g -108.4264189985 1 ^1B1u -108.9007074817 2 ^1B1u -108.7641118516 3 ^1B1u -108.7276037622 1 ^3B1u -108.9962843697 2 ^3B1u -108.9529701013 3 ^3B1u -108.7746833268 1 ^1B2g -108.9594534509 2 ^1B2g -108.6599119638 3 ^1B2g -108.6288612151 1 ^3B2g -109.0100358658 2 ^3B2g -108.6700583572 3 ^3B2g -108.6367784530 1 ^1B3g -108.9594534509 2 ^1B3g -108.6599119638 3 ^1B3g -108.6288612151 1 ^3B3g -109.0100358658 2 ^3B3g -108.6700583572 3 ^3B3g -108.6367784530 1 ^1Au -108.9149025248 2 ^1Au -108.9007074850 3 ^1Au -108.4808386603 1 ^3Au -108.9529704835 2 ^3Au -108.9200920336 3 ^3Au -108.4910285792 Total SCF energy: -108.9801645072 Total RSTAR energy: -109.3596670673 Total CC3 energy: -109.3775429560 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5980405 | 16.27351 | 131254.724 | 92.39 | | ^1Ag | 2 | 0.6771326 | 18.42572 | 148613.428 | 92.99 | | ^1Ag | 3 | 0.7253169 | 19.73688 | 159188.662 | 88.06 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5537777 | 15.06906 | 121540.153 | 98.18 | | ^3Ag | 2 | 0.6570745 | 17.87991 | 144211.175 | 98.03 | | ^3Ag | 3 | 0.6829493 | 18.58400 | 149890.040 | 98.60 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5257648 | 14.30679 | 115392.045 | 85.24 | | ^1B3u | 2 | 0.6341981 | 17.25741 | 139190.386 | 92.91 | | ^1B3u | 3 | 0.6501472 | 17.69140 | 142690.814 | 94.78 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4401373 | 11.97674 | 96598.966 | 97.81 | | ^3B3u | 2 | 0.6177829 | 16.81073 | 135587.684 | 98.17 | | ^3B3u | 3 | 0.6438999 | 17.52141 | 141319.696 | 97.99 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5257648 | 14.30679 | 115392.045 | 85.24 | | ^1B2u | 2 | 0.6341981 | 17.25741 | 139190.386 | 92.91 | | ^1B2u | 3 | 0.6501472 | 17.69140 | 142690.814 | 94.78 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4401373 | 11.97674 | 96598.966 | 97.81 | | ^3B2u | 2 | 0.6177829 | 16.81073 | 135587.684 | 98.17 | | ^3B2u | 3 | 0.6438999 | 17.52141 | 141319.696 | 97.99 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7000481 | 19.04928 | 153642.806 | 94.50 | | ^1B1g | 2 | 0.7048440 | 19.17978 | 154695.365 | 94.78 | | ^1B1g | 3 | 0.7902905 | 21.50490 | 173448.713 | 2.12 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6935374 | 18.87211 | 152213.870 | 98.49 | | ^3B1g | 2 | 0.7054418 | 19.19605 | 154826.587 | 98.31 | | ^3B1g | 3 | 0.7668664 | 20.86750 | 168307.729 | 0.03 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4542970 | 12.36205 | 99706.660 | 95.98 | | ^1B1u | 2 | 0.5877034 | 15.99222 | 128985.982 | 94.28 | | ^1B1u | 3 | 0.6227700 | 16.94643 | 136682.209 | 92.55 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3636564 | 9.89559 | 79813.355 | 99.34 | | ^3B1u | 2 | 0.4053986 | 11.03146 | 88974.717 | 99.30 | | ^3B1u | 3 | 0.5807742 | 15.80367 | 127465.208 | 98.21 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3981745 | 10.83488 | 87389.208 | 92.91 | | ^1B2g | 2 | 0.6902086 | 18.78153 | 151483.270 | 94.51 | | ^1B2g | 3 | 0.7281591 | 19.81422 | 159812.440 | 90.00 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3479105 | 9.46713 | 76357.531 | 98.50 | | ^3B2g | 2 | 0.6813495 | 18.54046 | 149538.922 | 98.35 | | ^3B2g | 3 | 0.7196285 | 19.58209 | 157940.200 | 97.00 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3981745 | 10.83488 | 87389.208 | 92.91 | | ^1B3g | 2 | 0.6902086 | 18.78153 | 151483.270 | 94.51 | | ^1B3g | 3 | 0.7281591 | 19.81422 | 159812.440 | 90.00 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3479105 | 9.46713 | 76357.531 | 98.50 | | ^3B3g | 2 | 0.6813495 | 18.54046 | 149538.922 | 98.35 | | ^3B3g | 3 | 0.7196285 | 19.58209 | 157940.200 | 97.00 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4414020 | 12.01116 | 96876.537 | 97.31 | | ^1Au | 2 | 0.4542977 | 12.36207 | 99706.817 | 95.98 | | ^1Au | 3 | 0.8685399 | 23.63417 | 190622.473 | 91.99 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4053874 | 11.03115 | 88972.246 | 99.30 | | ^3Au | 2 | 0.4348967 | 11.83414 | 95448.786 | 98.80 | | ^3Au | 3 | 0.8297507 | 22.57867 | 182109.230 | 6.36 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7795024231 2 ^1Ag -108.7004103493 3 ^1Ag -108.6522260345 1 ^3Ag -108.8237652694 2 ^3Ag -108.7204684898 3 ^3Ag -108.6945936776 1 ^1B3u -108.8517781098 2 ^1B3u -108.7433448871 3 ^1B3u -108.7273957659 1 ^3B3u -108.9374056762 2 ^3B3u -108.7597600070 3 ^3B3u -108.7336430379 1 ^1B2u -108.8517781098 2 ^1B2u -108.7433448871 3 ^1B2u -108.7273957659 1 ^3B2u -108.9374056762 2 ^3B2u -108.7597600070 3 ^3B2u -108.7336430379 1 ^1B1g -108.6774948150 2 ^1B1g -108.6726990049 3 ^1B1g -108.5872524622 1 ^3B1g -108.6840055267 2 ^3B1g -108.6721011145 3 ^3B1g -108.6106765084 1 ^1B1u -108.9232459838 2 ^1B1u -108.7898395735 3 ^1B1u -108.7547729834 1 ^3B1u -109.0138865507 2 ^3B1u -108.9721443139 3 ^3B1u -108.7967687288 1 ^1B2g -108.9793684223 2 ^1B2g -108.6873343859 3 ^1B2g -108.6493838962 1 ^3B2g -109.0296324411 2 ^3B2g -108.6961934861 3 ^3B2g -108.6579144496 1 ^1B3g -108.9793684223 2 ^1B3g -108.6873343859 3 ^1B3g -108.6493838962 1 ^3B3g -109.0296324411 2 ^3B3g -108.6961934861 3 ^3B3g -108.6579144496 1 ^1Au -108.9361409727 2 ^1Au -108.9232452671 3 ^1Au -108.5090030526 1 ^3Au -108.9721555727 2 ^3Au -108.9426462822 3 ^3Au -108.5477922448 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 40019.463 10104.192 Date and time (Linux) : Fri Jan 24 21:25:02 2020 Host name : nazare051.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 11 hours 7 minutes 3 seconds Total wall time used in DALTON: 2 hours 48 minutes 25 seconds Date and time (Linux) : Fri Jan 24 21:25:02 2020 Host name : nazare051.cluster