************************************************************************ *************** 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) : Sat Jan 25 13:30:49 2020 Host name : nazare054.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 2.700 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 7.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 7 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 7 : 0.00000000 0.00000000 1.35000000 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 1.3500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3500000000 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: 1.428778 0.000000 Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.428778 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 14.292993 0.000000 1.000000 0.000000 IC 14.292993 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 35358.51 MHz ( 1.179433 cm-1) @ Nuclear repulsion energy : 18.148148148148 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 1.78 seconds Total CPU time used in HERMIT: 2.02 seconds Total wall time used in HERMIT: 1.04 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 -15.673981 -1.238035 -0.527111 Huckel EHT eigenvalues for symmetry : 2 -0.597090 Huckel EHT eigenvalues for symmetry : 3 -0.597090 Huckel EHT eigenvalues for symmetry : 5 -15.675137 -0.850721 -0.312615 Huckel EHT eigenvalues for symmetry : 6 -0.420310 Huckel EHT eigenvalues for symmetry : 7 -0.420310 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Sat Jan 25 13:30:50 2020 Host name : nazare054.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 140 | 30 16 16 8 30 16 16 8 @ Number of basis functions 140 | 30 16 16 8 30 16 16 8 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.18 seconds WALL time used in FORMSUP is 0.18 seconds @ 1 -108.604312620 2.02D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.013262 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.762857210 3.51D-01 -1.59D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.009854 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.768852872 7.90D-02 -6.00D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011625 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.769426464 1.66D-02 -5.74D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011009 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.769455485 3.46D-03 -2.90D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011139 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -108.769456895 4.92D-04 -1.41D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011106 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -108.769456919 4.65D-05 -2.42D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011109 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.769456919 7.63D-06 -2.35D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011109 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -108.769456919 8.92D-07 -7.13D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.769456918929 8.92D-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 -15.77492569 -1.26711818 -0.59299068 0.26882974 0.40697617 0.77316056 1.12744913 1.25905411 1.61037875 2.45009554 2.86733651 2.93065616 2.96550423 3.22776058 4.10466038 6.45607556 6.65868223 7.08343149 7.10109470 8.77926066 8.81457107 8.87348455 9.36291730 2 B3u -0.50608025 0.37452258 0.92549334 1.36267123 2.51050260 2.51943722 3.14156314 3.35300590 6.86118227 6.86890121 8.62771445 8.70772563 9.06547779 9.46709530 10.83810212 25.85898362 3 B2u -0.50608025 0.37452258 0.92549334 1.36267123 2.51050260 2.51943722 3.14156314 3.35300590 6.86118227 6.86890121 8.62771445 8.70772563 9.06547779 9.46709530 10.83810212 25.85898362 4 B1g 0.77316056 2.45009554 2.93065616 6.65868223 7.08343149 8.77926066 8.87348455 10.52702269 5 B1u -15.77399507 -0.87517925 0.25468064 0.44889789 0.58836122 1.06056422 1.22237512 1.42543405 2.79655881 2.86206326 3.05604988 3.12355537 3.31729280 4.69703933 5.21786589 6.85774316 7.16281580 7.72666179 8.13682465 8.92101168 9.12592108 9.34366954 6 B2g 0.02290844 0.47156146 1.34331533 1.58004633 2.80254626 3.13923182 3.32830756 4.19063226 7.44614470 8.44417641 8.61468989 8.82615067 9.23649154 10.59947184 14.29331683 26.09788917 7 B3g 0.02290844 0.47156146 1.34331533 1.58004633 2.80254626 3.13923182 3.32830756 4.19063226 7.44614470 8.44417641 8.61468989 8.82615067 9.23649154 10.59947184 14.29331683 26.09788917 8 Au 1.06056422 3.05604988 3.31729280 7.16281580 8.13682465 9.12592108 9.34366954 11.18479882 E(LUMO) : 0.02290844 au (symmetry 6) - E(HOMO) : -0.50608025 au (symmetry 3) ------------------------------------------ gap : 0.52898868 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.459 0.320 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.769456918929 @ Nuclear repulsion: 18.148148148148 @ Electronic energy: -126.917605067077 @ Final gradient norm: 0.000000892471 Date and time (Linux) : Sat Jan 25 13:30:50 2020 Host name : nazare054.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 25Jan20 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 -0.0074 0.0035 0.0906 -0.0096 -0.0000 0.2187 2 N :s 0.0056 0.6371 0.2245 0.0892 -0.0261 -0.0000 1.2916 3 N :s 0.0013 0.0070 -0.0148 -0.7872 0.1439 0.0000 -1.9425 4 N :s -0.0057 -0.0249 0.0214 -0.2333 0.0995 -0.0000 1.5203 5 N :s -0.0028 -0.0775 0.1500 3.2154 -0.3114 -0.0000 3.7720 6 N :pz -0.0096 -0.1884 0.6751 -0.1186 -0.2075 -0.0000 0.0274 7 N :pz 0.0053 0.0006 -0.0097 0.1137 0.8314 -0.0000 -0.3743 8 N :pz 0.0054 0.0225 -0.0212 -0.5410 -3.6069 0.0000 1.5442 9 N :pz 0.0023 0.0325 -0.0426 0.1612 1.6294 -0.0000 -0.6385 10 N :dxx -0.0006 0.0010 0.0011 -0.0303 0.0041 0.0796 -0.0801 11 N :dyy -0.0006 0.0010 0.0011 -0.0303 0.0041 -0.0796 -0.0801 12 N :dzz -0.0009 0.0035 -0.0020 -0.0297 0.0029 0.0000 -0.0387 13 N :dxx 0.0015 -0.0057 0.0010 -0.0505 -0.0069 -0.3553 -0.0894 14 N :dyy 0.0015 -0.0057 0.0010 -0.0505 -0.0069 0.3553 -0.0894 15 N :dzz 0.0029 0.0050 -0.0134 -0.0679 0.0615 -0.0000 -0.2623 16 N :dxx 0.0004 -0.0008 -0.0079 -0.5842 0.1370 0.3504 -1.3518 17 N :dyy 0.0004 -0.0008 -0.0079 -0.5842 0.1370 -0.3504 -1.3518 18 N :dzz 0.0004 0.0103 -0.0209 -0.5936 0.0846 0.0000 -0.9749 19 N :fxxz -0.0003 -0.0001 0.0001 0.0039 0.0229 -0.0010 -0.0078 20 N :fyyz -0.0003 -0.0001 0.0001 0.0039 0.0229 0.0010 -0.0078 21 N :fzzz -0.0002 -0.0009 0.0009 0.0037 0.0181 -0.0000 -0.0059 22 N :fxxz -0.0002 0.0003 -0.0017 0.0509 0.3885 -0.0011 -0.1697 23 N :fyyz -0.0002 0.0003 -0.0017 0.0509 0.3885 0.0011 -0.1697 24 N :fzzz -0.0003 -0.0029 0.0012 0.0592 0.3902 -0.0000 -0.1697 25 N :g500 -0.0001 0.0004 -0.0000 -0.0091 0.0019 0.0337 -0.0255 26 N :g500 -0.0003 0.0009 -0.0001 -0.0181 0.0038 0.0000 -0.0510 27 N :g500 -0.0005 0.0007 0.0003 -0.0173 0.0043 0.0334 -0.0404 28 N :g500 -0.0001 0.0004 -0.0000 -0.0091 0.0019 -0.0337 -0.0255 29 N :g500 -0.0005 0.0007 0.0003 -0.0173 0.0043 -0.0334 -0.0404 30 N :g500 -0.0003 0.0007 -0.0002 -0.0082 -0.0006 0.0000 -0.0105 Orbital 8 9 10 11 12 13 1 N :s -0.0901 -0.0439 -0.0000 0.0938 0.0000 0.4044 2 N :s -0.5823 -0.2560 -0.0000 0.4438 0.0000 0.8824 3 N :s 0.7031 0.5896 0.0000 -1.0003 -0.0000 -5.1812 4 N :s -1.3855 -1.9636 -0.0000 0.8743 0.0000 8.4033 5 N :s -0.6016 0.1717 -0.0000 1.2292 0.0000 2.8262 6 N :pz -0.4143 0.5074 -0.0000 -0.4244 0.0000 0.0193 7 N :pz -1.4839 2.2587 -0.0000 -0.3169 0.0000 -0.0582 8 N :pz 6.5126 -8.5442 0.0000 1.8993 -0.0000 -0.0435 9 N :pz -1.3125 0.3629 -0.0000 -0.4851 0.0000 0.0533 10 N :dxx -0.0003 -0.0182 0.0504 -0.0781 -0.1830 -0.1562 11 N :dyy -0.0003 -0.0182 -0.0504 -0.0781 0.1830 -0.1562 12 N :dzz 0.0729 0.0744 0.0000 0.0486 -0.0000 -0.1707 13 N :dxx 0.1560 0.1961 -0.3167 0.3681 1.2687 -0.4426 14 N :dyy 0.1560 0.1961 0.3167 0.3681 -1.2687 -0.4426 15 N :dzz -0.1651 -0.2028 -0.0000 -0.9423 0.0000 -0.3115 16 N :dxx 0.0833 -0.0738 0.1192 -0.6648 -0.2707 -1.3228 17 N :dyy 0.0833 -0.0738 -0.1192 -0.6648 0.2707 -1.3228 18 N :dzz 0.8503 0.7606 0.0000 0.1023 -0.0000 -1.5536 19 N :fxxz -0.0405 0.0508 -0.0310 -0.0129 -0.0080 0.0056 20 N :fyyz -0.0405 0.0508 0.0310 -0.0129 0.0080 0.0056 21 N :fzzz -0.0309 0.0476 -0.0000 0.0026 0.0000 0.0051 22 N :fxxz -0.6817 1.0102 0.3175 -0.2096 0.0729 -0.0333 23 N :fyyz -0.6817 1.0102 -0.3175 -0.2096 -0.0729 -0.0333 24 N :fzzz -0.7124 1.0258 -0.0000 -0.1733 0.0000 0.0415 25 N :g500 -0.0008 -0.0070 0.0234 -0.0314 -0.0884 -0.0500 26 N :g500 -0.0015 -0.0139 0.0000 -0.0628 -0.0000 -0.1000 27 N :g500 0.0156 0.0210 0.0236 -0.0193 -0.0824 -0.1055 28 N :g500 -0.0008 -0.0070 -0.0234 -0.0314 0.0884 -0.0500 29 N :g500 0.0156 0.0210 -0.0236 -0.0193 0.0824 -0.1055 30 N :g500 0.0246 0.0249 0.0000 0.0272 -0.0000 -0.0568 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6178 -0.3326 -0.1612 -0.7893 0.2428 0.0000 -0.7203 2 N :px -0.0025 0.8088 0.2072 -2.3199 -0.1763 0.0000 2.0829 3 N :px -0.0312 -3.5174 -0.9343 9.4907 0.8158 -0.0000 -9.1379 4 N :px 0.0259 1.1780 0.1689 -0.8023 -0.1668 0.0000 0.8132 5 N :dxz -0.0045 0.0179 -0.1415 -0.0053 -0.2507 0.0000 -0.0513 6 N :dxz -0.0084 -0.0686 0.5939 0.0398 1.7123 -0.0000 0.4188 7 N :dxz -0.0300 0.0456 -0.7001 0.0802 -0.4672 -0.0000 -0.1359 8 N :fxxx 0.0004 0.0221 0.0042 -0.0570 -0.0141 0.0158 0.0768 9 N :fxyy 0.0004 0.0221 0.0042 -0.0570 -0.0141 -0.0473 0.0768 10 N :fxzz 0.0012 0.0195 0.0087 -0.0528 0.0079 -0.0000 0.0802 11 N :fxxx 0.0026 0.3797 0.0962 -1.0663 -0.0719 -0.1459 1.3328 12 N :fxyy 0.0026 0.3797 0.0962 -1.0663 -0.0719 0.4378 1.3328 13 N :fxzz 0.0076 0.3789 0.0785 -1.0782 -0.3774 0.0000 1.2627 14 N :g500 -0.0005 0.0067 -0.0563 -0.0028 -0.1160 0.0022 -0.0271 15 N :g500 -0.0005 0.0067 -0.0563 -0.0028 -0.1160 -0.0065 -0.0271 16 N :g500 -0.0013 0.0085 -0.0573 -0.0049 -0.1241 0.0000 -0.0218 Orbital 8 9 10 11 1 N :px -0.0044 0.0000 -0.4158 -4.0947 2 N :px 0.2410 -0.0000 -0.0641 0.5815 3 N :px -0.8494 -0.0000 1.2243 5.2608 4 N :px 0.0143 -0.0000 0.0215 0.8289 5 N :dxz 0.2174 0.0000 -0.2725 0.2584 6 N :dxz -1.6334 -0.0000 1.6125 -1.0082 7 N :dxz 0.5060 0.0000 -0.1821 0.0826 8 N :fxxx -0.0009 -0.0032 -0.0407 0.1581 9 N :fxyy -0.0009 0.0095 -0.0407 0.1581 10 N :fxzz 0.0395 -0.0000 0.1494 0.0279 11 N :fxxx 0.2426 -0.0080 -0.1298 -0.5284 12 N :fxyy 0.2426 0.0240 -0.1298 -0.5284 13 N :fxzz -0.2340 0.0000 -0.2053 -0.4584 14 N :g500 0.1059 -0.1408 -0.0194 0.1018 15 N :g500 0.1059 0.4224 -0.0194 0.1018 16 N :g500 0.0795 0.0000 -0.3468 0.1040 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6178 -0.3326 -0.1612 -0.7893 0.2428 0.0000 -0.7203 2 N :py -0.0025 0.8088 0.2072 -2.3199 -0.1763 0.0000 2.0829 3 N :py -0.0312 -3.5174 -0.9343 9.4907 0.8158 -0.0000 -9.1379 4 N :py 0.0259 1.1780 0.1689 -0.8023 -0.1668 0.0000 0.8132 5 N :dyz -0.0045 0.0179 -0.1415 -0.0053 -0.2507 0.0000 -0.0513 6 N :dyz -0.0084 -0.0686 0.5939 0.0398 1.7123 -0.0000 0.4188 7 N :dyz -0.0300 0.0456 -0.7001 0.0802 -0.4672 -0.0000 -0.1359 8 N :fxxy 0.0004 0.0221 0.0042 -0.0570 -0.0141 -0.0473 0.0768 9 N :fyyy 0.0004 0.0221 0.0042 -0.0570 -0.0141 0.0158 0.0768 10 N :fyzz 0.0012 0.0195 0.0087 -0.0528 0.0079 0.0000 0.0802 11 N :fxxy 0.0026 0.3797 0.0962 -1.0663 -0.0719 0.4378 1.3328 12 N :fyyy 0.0026 0.3797 0.0962 -1.0663 -0.0719 -0.1459 1.3328 13 N :fyzz 0.0076 0.3789 0.0785 -1.0782 -0.3774 0.0000 1.2627 14 N :g500 -0.0005 0.0067 -0.0563 -0.0028 -0.1160 -0.0065 -0.0271 15 N :g500 -0.0005 0.0067 -0.0563 -0.0028 -0.1160 0.0022 -0.0271 16 N :g500 -0.0013 0.0085 -0.0573 -0.0049 -0.1241 0.0000 -0.0218 Orbital 8 9 10 11 1 N :py -0.0044 0.0000 -0.4158 -4.0947 2 N :py 0.2410 -0.0000 -0.0641 0.5815 3 N :py -0.8494 -0.0000 1.2243 5.2608 4 N :py 0.0143 -0.0000 0.0215 0.8289 5 N :dyz 0.2174 0.0000 -0.2725 0.2584 6 N :dyz -1.6334 -0.0000 1.6125 -1.0082 7 N :dyz 0.5060 0.0000 -0.1821 0.0826 8 N :fxxy -0.0009 0.0095 -0.0407 0.1581 9 N :fyyy -0.0009 -0.0032 -0.0407 0.1581 10 N :fyzz 0.0395 -0.0000 0.1494 0.0279 11 N :fxxy 0.2426 0.0240 -0.1298 -0.5284 12 N :fyyy 0.2426 -0.0080 -0.1298 -0.5284 13 N :fyzz -0.2340 0.0000 -0.2053 -0.4584 14 N :g500 0.1059 0.4224 -0.0194 0.1018 15 N :g500 0.1059 -0.1408 -0.0194 0.1018 16 N :g500 0.0795 0.0000 -0.3468 0.1040 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1592 0.1009 -0.3659 -0.1642 0.0000 1.0024 2.2503 2 N :dxy -0.7107 -0.6333 2.5373 0.5778 -0.0000 -3.6772 -8.3332 3 N :dxy 0.7009 0.2385 -0.5414 -0.0280 0.0000 0.3138 0.6333 4 N :fxyz -0.0020 -0.0620 -0.0161 -0.0533 -0.0000 -0.7552 0.3410 5 N :fxyz -0.0022 0.6350 0.1458 0.1011 0.0000 0.3016 -0.1577 6 N :g500 0.0673 0.0469 -0.1767 -0.1365 0.2036 0.3701 0.8306 7 N :g500 0.0673 0.0469 -0.1767 -0.1365 -0.2036 0.3701 0.8306 8 N :g500 0.0668 0.0471 -0.1647 0.3661 0.0000 0.3750 0.8914 Orbital 8 1 N :dxy -2.3097 2 N :dxy 13.9894 3 N :dxy -0.7424 5 N :fxyz 0.0190 6 N :g500 -1.5494 7 N :g500 -1.5494 8 N :g500 -1.5672 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7088 -0.0026 0.0335 -0.0729 0.0634 -0.0000 -0.1642 2 N :s 0.0052 0.6890 -0.2014 -0.4210 -0.0376 -0.0000 -0.8876 3 N :s 0.0014 0.0117 -0.0936 0.5587 -1.1214 0.0000 0.8590 4 N :s -0.0044 0.0149 -0.3682 0.9369 -1.2405 0.0000 1.1198 5 N :s -0.0032 -0.0072 -2.1221 -4.4473 14.4600 -0.0000 -0.3675 6 N :pz -0.0093 0.2333 0.2750 0.6798 0.3661 -0.0000 -0.6907 7 N :pz 0.0062 -0.0028 0.0924 -0.0208 -0.1906 -0.0000 -0.0591 8 N :pz 0.0011 -0.0227 -0.1414 -0.0173 0.3817 0.0000 -0.9162 9 N :pz 0.0022 -0.0202 2.2026 0.2755 -5.2695 0.0000 -1.4507 10 N :dxx -0.0006 0.0023 -0.0085 0.0187 -0.0334 0.0809 0.0351 11 N :dyy -0.0006 0.0023 -0.0085 0.0187 -0.0334 -0.0809 0.0351 12 N :dzz -0.0009 0.0017 -0.0215 0.0329 -0.0055 0.0000 0.0900 13 N :dxx 0.0014 -0.0014 -0.0261 0.0442 -0.0509 -0.3620 0.1158 14 N :dyy 0.0014 -0.0014 -0.0261 0.0442 -0.0509 0.3620 0.1158 15 N :dzz 0.0033 -0.0070 0.0713 0.0084 -0.1808 -0.0000 -0.1706 16 N :dxx 0.0005 0.0047 -0.0473 0.5022 -1.1559 0.4770 0.5959 17 N :dyy 0.0005 0.0047 -0.0473 0.5022 -1.1559 -0.4770 0.5959 18 N :dzz 0.0011 0.0017 -0.4248 0.8067 -0.4272 0.0000 2.0349 22 N :fxxz 0.0002 0.0011 0.0445 -0.0174 -0.0651 0.0011 -0.0440 23 N :fyyz 0.0002 0.0011 0.0445 -0.0174 -0.0651 -0.0011 -0.0440 24 N :fzzz 0.0000 0.0012 0.0950 -0.0497 -0.1658 -0.0000 -0.2031 25 N :g500 -0.0001 0.0004 -0.0003 0.0052 -0.0133 0.0329 0.0059 26 N :g500 -0.0003 0.0009 -0.0006 0.0105 -0.0265 0.0000 0.0118 27 N :g500 -0.0004 0.0010 -0.0080 0.0151 -0.0144 0.0338 0.0361 28 N :g500 -0.0001 0.0004 -0.0003 0.0052 -0.0133 -0.0329 0.0059 29 N :g500 -0.0004 0.0010 -0.0080 0.0151 -0.0144 -0.0338 0.0361 30 N :g500 -0.0003 0.0006 -0.0119 0.0124 0.0063 0.0000 0.0445 Orbital 8 9 10 11 12 1 N :s -0.1745 0.0572 -0.0286 0.0000 0.3978 2 N :s -1.1029 0.2756 -0.1074 0.0000 0.9178 3 N :s 2.6041 -0.0761 -2.3236 0.0000 -6.2034 4 N :s -1.6989 -3.8642 4.3497 -0.0000 8.8528 5 N :s -14.9724 -1.6484 7.7048 0.0000 9.4114 6 N :pz 0.2830 -0.4498 0.4525 0.0000 -0.1782 7 N :pz 0.0644 -4.5217 -1.3590 -0.0000 0.3511 8 N :pz 0.9442 20.2483 3.2547 0.0000 -2.4252 9 N :pz 4.4111 1.2022 -3.0768 -0.0000 -1.7973 10 N :dxx 0.0743 0.0001 -0.0232 -0.1526 -0.1690 11 N :dyy 0.0743 0.0001 -0.0232 0.1526 -0.1690 12 N :dzz 0.0117 -0.0931 0.0716 -0.0000 -0.1607 13 N :dxx 0.1365 -0.1155 -0.0066 1.1497 -0.4250 14 N :dyy 0.1365 -0.1155 -0.0066 -1.1497 -0.4250 15 N :dzz 0.4046 0.5253 -0.7910 0.0000 -0.5690 16 N :dxx 2.1178 -0.3121 -1.1904 -0.3552 -2.1904 17 N :dyy 2.1178 -0.3121 -1.1904 0.3552 -2.1904 18 N :dzz 0.3715 -2.9039 0.6401 -0.0000 -1.3798 19 N :fxxz 0.0036 -0.0973 -0.0514 0.0020 0.0175 20 N :fyyz 0.0036 -0.0973 -0.0514 -0.0020 0.0175 21 N :fzzz -0.0065 -0.0856 -0.0199 -0.0000 0.0176 22 N :fxxz -0.0045 -1.6155 -0.5504 -0.0314 0.2579 23 N :fyyz -0.0045 -1.6155 -0.5504 0.0314 0.2579 24 N :fzzz 0.1763 -1.7351 -1.1951 0.0000 0.1561 25 N :g500 0.0295 0.0054 -0.0262 -0.0712 -0.0593 26 N :g500 0.0591 0.0108 -0.0524 -0.0000 -0.1187 27 N :g500 0.0331 -0.0205 0.0062 -0.0775 -0.1141 28 N :g500 0.0295 0.0054 -0.0262 0.0712 -0.0593 29 N :g500 0.0331 -0.0205 0.0062 0.0775 -0.1141 30 N :g500 -0.0110 -0.0603 0.0702 -0.0000 -0.0453 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6701 -0.4262 0.4944 -0.5526 -0.0000 0.4260 0.5910 2 N :px 0.0681 0.9143 1.0326 -2.7461 0.0000 -1.2522 -2.5310 3 N :px -0.3259 -3.9559 -4.2335 11.2193 -0.0000 5.4886 10.8475 4 N :px 0.3366 2.0379 1.3728 -0.7770 0.0000 -1.1575 -0.6131 5 N :dxz 0.0001 -0.0142 -0.1186 -0.0761 -0.0000 0.1395 -0.0965 6 N :dxz 0.0150 0.0811 0.5356 0.3700 0.0000 -1.3197 0.9634 7 N :dxz 0.0085 -0.0950 -1.4435 -1.1968 0.0000 1.2319 -1.3457 8 N :fxxx 0.0024 0.0232 0.0281 -0.0595 0.0155 -0.0538 -0.0705 9 N :fxyy 0.0024 0.0232 0.0281 -0.0595 -0.0465 -0.0538 -0.0705 10 N :fxzz 0.0014 0.0224 0.0137 -0.0688 -0.0000 -0.0204 -0.1069 11 N :fxxx 0.0361 0.4165 0.4746 -1.2159 -0.1587 -0.7756 -1.4744 12 N :fxyy 0.0361 0.4165 0.4746 -1.2159 0.4761 -0.7756 -1.4744 13 N :fxzz 0.0347 0.4357 0.5755 -1.1859 0.0000 -1.1436 -1.0288 14 N :g500 -0.0005 -0.0054 -0.0404 -0.0269 -0.0018 0.0562 -0.0367 15 N :g500 -0.0005 -0.0054 -0.0404 -0.0269 0.0054 0.0562 -0.0367 16 N :g500 -0.0006 -0.0087 -0.0535 -0.0305 -0.0000 0.0898 -0.0580 Orbital 8 9 10 1 N :px 0.1608 0.0000 -0.2115 2 N :px 0.6204 -0.0000 0.1665 3 N :px -2.7356 0.0000 -0.3087 4 N :px -0.2435 -0.0000 -0.3045 5 N :dxz 0.0492 0.0000 0.9380 6 N :dxz 0.2868 -0.0000 -2.5750 7 N :dxz 1.3237 -0.0000 1.0275 8 N :fxxx -0.0068 0.0128 0.0019 9 N :fxyy -0.0068 -0.0383 0.0019 10 N :fxzz 0.0711 0.0000 0.0174 11 N :fxxx 0.3650 0.0046 0.0479 12 N :fxyy 0.3650 -0.0138 0.0479 13 N :fxzz -0.7279 -0.0000 -0.3906 14 N :g500 0.0281 -0.1477 0.0886 15 N :g500 0.0281 0.4432 0.0886 16 N :g500 0.0148 0.0000 0.4818 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6701 -0.4262 0.4944 -0.5526 -0.0000 0.4260 0.5910 2 N :py 0.0681 0.9143 1.0326 -2.7461 0.0000 -1.2522 -2.5310 3 N :py -0.3259 -3.9559 -4.2335 11.2193 -0.0000 5.4886 10.8475 4 N :py 0.3366 2.0379 1.3728 -0.7770 0.0000 -1.1575 -0.6131 5 N :dyz 0.0001 -0.0142 -0.1186 -0.0761 -0.0000 0.1395 -0.0965 6 N :dyz 0.0150 0.0811 0.5356 0.3700 0.0000 -1.3197 0.9634 7 N :dyz 0.0085 -0.0950 -1.4435 -1.1968 0.0000 1.2319 -1.3457 8 N :fxxy 0.0024 0.0232 0.0281 -0.0595 -0.0465 -0.0538 -0.0705 9 N :fyyy 0.0024 0.0232 0.0281 -0.0595 0.0155 -0.0538 -0.0705 10 N :fyzz 0.0014 0.0224 0.0137 -0.0688 0.0000 -0.0204 -0.1069 11 N :fxxy 0.0361 0.4165 0.4746 -1.2159 0.4761 -0.7756 -1.4744 12 N :fyyy 0.0361 0.4165 0.4746 -1.2159 -0.1587 -0.7756 -1.4744 13 N :fyzz 0.0347 0.4357 0.5755 -1.1859 0.0000 -1.1436 -1.0288 14 N :g500 -0.0005 -0.0054 -0.0404 -0.0269 0.0054 0.0562 -0.0367 15 N :g500 -0.0005 -0.0054 -0.0404 -0.0269 -0.0018 0.0562 -0.0367 16 N :g500 -0.0006 -0.0087 -0.0535 -0.0305 -0.0000 0.0898 -0.0580 Orbital 8 9 10 1 N :py 0.1608 -0.0000 -0.2115 2 N :py 0.6204 -0.0000 0.1665 3 N :py -2.7356 0.0000 -0.3087 4 N :py -0.2435 -0.0000 -0.3045 5 N :dyz 0.0492 0.0000 0.9380 6 N :dyz 0.2868 -0.0000 -2.5750 7 N :dyz 1.3237 0.0000 1.0275 8 N :fxxy -0.0068 -0.0383 0.0019 9 N :fyyy -0.0068 0.0128 0.0019 10 N :fyzz 0.0711 0.0000 0.0174 11 N :fxxy 0.3650 -0.0138 0.0479 12 N :fyyy 0.3650 0.0046 0.0479 13 N :fyzz -0.7279 -0.0000 -0.3906 14 N :g500 0.0281 0.4432 0.0886 15 N :g500 0.0281 -0.1477 0.0886 16 N :g500 0.0148 0.0000 0.4818 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1619 0.3051 -0.0430 0.0000 0.5711 0.4532 1.6711 2 N :dxy -0.7239 -2.2994 0.2984 -0.0000 -2.1681 -1.4307 -4.7190 3 N :dxy 0.9540 0.7105 -0.4143 0.0000 0.2792 0.3385 0.5226 4 N :fxyz 0.0013 -0.0040 -0.0827 -0.0000 -0.2535 0.8160 -0.1389 5 N :fxyz 0.0022 0.0629 0.9647 0.0000 -0.0880 -0.6090 0.1729 6 N :g500 0.0657 0.1424 -0.0197 0.2047 0.1439 0.1048 0.4557 7 N :g500 0.0657 0.1424 -0.0197 -0.2047 0.1439 0.1048 0.4557 8 N :g500 0.0676 0.1550 -0.0053 0.0000 0.6874 0.3154 0.2651 Orbital 8 1 N :dxy -3.1658 2 N :dxy 17.1995 3 N :dxy -1.1740 5 N :fxyz -0.0430 6 N :g500 -1.8731 7 N :g500 -1.8731 8 N :g500 -1.7937 Total CPU time used in SIRIUS : 0.47 seconds Total wall time used in SIRIUS : 0.33 seconds Date and time (Linux) : Sat Jan 25 13:30:50 2020 Host name : nazare054.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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 167 Number of t2 amplitudes : 59442 Total number of amplitudes in ccsd : 59609 Iter. 1: Coupled cluster MP2 energy : -109.3640938038497268 Iter. 1: Coupled cluster CC2 energy : -109.3624389916358126 Iter. 2: Coupled cluster CC2 energy : -109.3854593866655165 Iter. 3: Coupled cluster CC2 energy : -109.3919610142065011 Iter. 4: Coupled cluster CC2 energy : -109.3919398281691286 Iter. 5: Coupled cluster CC2 energy : -109.3919581052199135 Iter. 6: Coupled cluster CC2 energy : -109.3919722553103639 Iter. 7: Coupled cluster CC2 energy : -109.3919762644982683 Iter. 8: Coupled cluster CC2 energy : -109.3919770859616278 Iter. 9: Coupled cluster CC2 energy : -109.3919766170092061 Iter. 10: Coupled cluster CC2 energy : -109.3919766604623618 Iter. 11: Coupled cluster CC2 energy : -109.3919765920677776 Iter. 12: Coupled cluster CC2 energy : -109.3919765888978759 CC2 energy converged to within 0.10D-07 is -109.391976588898 Final 2-norm of the CC vector function: 8.32815124D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.7694569189 Total MP2 energy: -109.3640938038 Total CC2 energy: -109.3919765889 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59609 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 97 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5458488516 14.8533028210 2 0.6490238138 17.6608363596 3 0.6562544441 17.8575918168 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.846127737314617 @@ 1 2 -108.742952775064339 @@ 1 3 -108.735722144839471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9325 % Double Excitation Contribution : 7.0675 % ||T1||/||T2|| : 3.6262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.947539 | +-----------------------------------------------------------------------------+ | 1 5 5 1 | 1 2 2 3 | 144 58 | 39523 | 0.062958 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.116712 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.116712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.192803 Printed all double excitations greater than 0.053169 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1936 % Double Excitation Contribution : 5.8064 % ||T1||/||T2|| : 4.0277 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 | 82 | | -0.680869 | | 3 3 | 1 1 | 97 | | 0.680869 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.087244 | | 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | 0.082707 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.087244 | | 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | -0.082707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.194107 Printed all double excitations greater than 0.048193 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5503 % Double Excitation Contribution : 7.4497 % ||T1||/||T2|| : 3.5247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | -0.592605 | | 2 2 | 1 1 | 82 | | 0.512462 | | 3 3 | 1 1 | 97 | | 0.512462 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.067847 | | 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | -0.062369 | | 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | 0.113449 | | 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | -0.066736 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.067847 | | 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | -0.062369 | | 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | -0.066736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.192406 Printed all double excitations greater than 0.054588 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 119051 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 97 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5222479720 14.2110902185 2 0.6248531827 17.0031200282 3 0.6456247056 17.5683419200 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.869728616914188 @@ 1 2 -108.767123406236223 @@ 1 3 -108.746351883279914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5046 % Double Excitation Contribution (+/-): 0.9188 % / 1.5766 % ||T1||/||T2|| : 6.2509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.965159 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 97 46 | (+) 18730 | -0.043702 | | 7 1 5 3 | 1 1 2 1 | 97 54 | (+) 25066 | -0.043702 | | 1 5 5 1 | 1 2 2 3 | 144 58 | (-) 39523 | -0.037264 | | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.057019 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.057019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.197489 Printed all double excitations greater than 0.031594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9867 % Double Excitation Contribution (+/-): 1.0820 % / 0.9314 % ||T1||/||T2|| : 6.9763 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 | 82 | | 0.581918 | | 3 3 | 1 1 | 97 | | 0.581918 | | 5 5 | 1 2 | 140 | | 0.462280 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.033519 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.033616 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.033519 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.033616 | | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.051390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.197976 Printed all double excitations greater than 0.028378 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1444 % Double Excitation Contribution (+/-): 0.3158 % / 1.5398 % ||T1||/||T2|| : 7.2725 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 | 82 | | 0.694677 | | 3 3 | 1 1 | 97 | | -0.694677 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.031101 | | 7 6 3 2 | 1 1 1 1 | 101 85 | (-) 34304 | 0.073718 | | 7 6 3 2 | 2 1 1 1 | 102 85 | (-) 34405 | -0.034868 | | 7 6 3 2 | 1 2 1 1 | 101 86 | (-) 34305 | -0.034868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198136 Printed all double excitations greater than 0.027244 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4603538784 12.5268662589 2 0.5751273215 15.6500105151 3 0.6270644251 17.0632909944 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.931622710453581 @@ 2 2 -108.816849267394474 @@ 2 3 -108.764912163847384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6999 % Double Excitation Contribution : 15.3001 % ||T1||/||T2|| : 2.3528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.895672 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 10 21 2 2 | 26 49 | 32042 | 0.094959 | | 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.118592 | | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.220197 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.179572 | | 2 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.087553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.184065 Printed all double excitations greater than 0.078231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0802 % Double Excitation Contribution : 3.9198 % ||T1||/||T2|| : 4.9509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.972014 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.070138 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.050436 | | 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.047956 | | 5 5 2 1 | 5 17 1 3 | 53 73 | 34805 | -0.042797 | | 2 5 5 1 | 9 18 1 3 | 93 74 | 34959 | 0.047669 | | 2 5 5 1 | 10 18 2 3 | 109 74 | 34975 | 0.045103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196041 Printed all double excitations greater than 0.039597 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2398 % Double Excitation Contribution : 6.7602 % ||T1||/||T2|| : 3.7138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.936397 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.061412 | | 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.070240 | | 6 1 1 5 | 16 6 1 2 | 16 149 | 43432 | -0.065608 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.104583 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | -0.102804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.193122 Printed all double excitations greater than 0.052001 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3874565894 10.5432301201 2 0.5569698029 15.1559193008 3 0.6205612855 16.8863315655 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.004519999451688 @@ 2 2 -108.835006785969156 @@ 2 3 -108.771415303399692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7683 % Double Excitation Contribution (+/-): 0.8231 % / 2.4086 % ||T1||/||T2|| : 5.4721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.966734 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 10 21 2 2 | 26 49 | (-) 32042 | -0.043663 | | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.062196 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.061227 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.079986 | | 2 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | -0.043773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.196742 Printed all double excitations greater than 0.035954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7944 % Double Excitation Contribution (+/-): 0.3822 % / 0.8235 % ||T1||/||T2|| : 9.0523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.963912 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.024364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.198791 Printed all double excitations greater than 0.021960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2494 % Double Excitation Contribution (+/-): 0.8612 % / 1.8894 % ||T1||/||T2|| : 5.9460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.954503 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | 0.038982 | | 8 1 5 3 | 1 11 1 1 | 55 64 | (+) 23169 | 0.041063 | | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.038502 | | 2 5 5 1 | 10 22 2 2 | 109 50 | (-) 32239 | -0.036257 | | 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.051845 | | 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | 0.053024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.197230 Printed all double excitations greater than 0.033170 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4603538784 12.5268662589 2 0.5751273215 15.6500105151 3 0.6270644251 17.0632909944 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.931622710453581 @@ 3 2 -108.816849267394474 @@ 3 3 -108.764912163847484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6999 % Double Excitation Contribution : 15.3001 % ||T1||/||T2|| : 2.3528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.895672 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 10 21 2 2 | 26 49 | 32042 | 0.094959 | | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.179572 | | 5 5 3 1 | 13 25 1 1 | 69 25 | 29349 | 0.087553 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.220197 | | 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.118592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.184065 Printed all double excitations greater than 0.078231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0802 % Double Excitation Contribution : 3.9198 % ||T1||/||T2|| : 4.9509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.972014 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.050436 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.070138 | | 7 6 1 2 | 13 1 2 1 | 29 85 | 36149 | -0.042797 | | 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.047956 | | 3 6 5 2 | 1 2 1 1 | 85 86 | 36319 | 0.045103 | | 3 6 5 2 | 2 2 2 1 | 101 86 | 36335 | 0.047669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196041 Printed all double excitations greater than 0.039597 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2398 % Double Excitation Contribution : 6.7602 % ||T1||/||T2|| : 3.7138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.936397 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.070240 | | 3 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.061412 | | 7 1 1 5 | 16 6 1 2 | 16 149 | 43432 | -0.065608 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.102804 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | -0.104583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.193122 Printed all double excitations greater than 0.052001 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3874565894 10.5432301201 2 0.5569698029 15.1559193008 3 0.6205612855 16.8863315655 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.004519999451688 @@ 3 2 -108.835006785969156 @@ 3 3 -108.771415303399792 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7683 % Double Excitation Contribution (+/-): 0.8231 % / 2.4086 % ||T1||/||T2|| : 5.4721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.966734 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 10 21 2 2 | 26 49 | (-) 32042 | -0.043663 | | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.079986 | | 5 5 3 1 | 13 25 1 1 | 69 25 | (-) 29349 | -0.043773 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.062196 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.061227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.196742 Printed all double excitations greater than 0.035954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7944 % Double Excitation Contribution (+/-): 0.3822 % / 0.8235 % ||T1||/||T2|| : 9.0523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.963912 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.024364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.198791 Printed all double excitations greater than 0.021960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2494 % Double Excitation Contribution (+/-): 0.8612 % / 1.8894 % ||T1||/||T2|| : 5.9460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.954503 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | 0.038982 | | 8 2 5 1 | 1 10 1 3 | 55 40 | (+) 21489 | 0.041063 | | 7 5 1 1 | 11 23 1 2 | 11 51 | (-) 32255 | -0.036257 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.038502 | | 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.053024 | | 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | 0.051845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.197230 Printed all double excitations greater than 0.033170 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49540 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6490231441 17.6608181364 2 0.6553309603 17.8324625463 3 0.9629591738 26.2034520575 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.742953444756324 @@ 4 2 -108.736645628566748 @@ 4 3 -108.429017415071215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4312 % Double Excitation Contribution : 7.5688 % ||T1||/||T2|| : 3.4946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.674467 | | 3 2 | 1 1 | 25 | | 0.674473 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.093536 | | 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | -0.059488 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.079343 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.093534 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.079341 | | 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.059485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.192282 Printed all double excitations greater than 0.055023 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1541 % Double Excitation Contribution : 6.8459 % ||T1||/||T2|| : 3.6888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.677234 | | 3 2 | 1 1 | 25 | | 0.677235 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.080620 | | 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | -0.054646 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.080620 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.080619 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.080619 | | 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | 0.054646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.193033 Printed all double excitations greater than 0.052329 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7195 % Double Excitation Contribution : 7.2805 % ||T1||/||T2|| : 3.5687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | -0.959102 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.094161 | | 8 5 1 1 | 5 12 2 2 | 13 40 | 40051 | 0.068594 | | 4 5 5 1 | 5 11 2 2 | 69 39 | 40035 | 0.068594 | | 8 1 1 5 | 5 10 3 2 | 21 153 | 48195 | -0.104336 | | 7 1 2 5 | 13 10 1 2 | 37 153 | 48211 | -0.104335 | | 4 1 5 5 | 2 9 2 2 | 66 152 | 48168 | -0.068950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.192582 Printed all double excitations greater than 0.053965 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 99010 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6456271663 17.5684088792 2 0.6551821529 17.8284132903 3 0.9616494420 26.1678124414 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.746349422574156 @@ 4 2 -108.736794435988102 @@ 4 3 -108.430327146904418 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1450 % Double Excitation Contribution (+/-): 0.3158 % / 1.5392 % ||T1||/||T2|| : 7.2737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.694694 | | 3 2 | 1 1 | 25 | | 0.694662 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.040439 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.027740 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.033241 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.040440 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.033242 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.027746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198136 Printed all double excitations greater than 0.027240 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8390 % Double Excitation Contribution (+/-): 0.3289 % / 1.8322 % ||T1||/||T2|| : 6.7286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.694071 | | 3 2 | 1 1 | 25 | | -0.694065 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.048687 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.030847 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.033942 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.048683 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.033942 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.030851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.197827 Printed all double excitations greater than 0.029401 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5340 % Double Excitation Contribution (+/-): 0.7354 % / 1.7305 % ||T1||/||T2|| : 6.2891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | 0.978674 | +-----------------------------------------------------------------------------+ | 7 1 5 2 | 1 1 2 1 | 97 46 | (+) 5137 | -0.040549 | | 1 6 3 5 | 20 1 1 2 | 73 97 | (+) 10825 | -0.040549 | | 8 5 1 1 | 5 12 2 2 | 13 40 | (-) 40051 | 0.033334 | | 4 5 5 1 | 5 11 2 2 | 69 39 | (-) 40035 | 0.033334 | | 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.052150 | | 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.052150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197519 Printed all double excitations greater than 0.031407 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59136 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.101 Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2746911498 7.4747264170 2 0.3996930144 10.8762001800 3 0.5405406385 14.7088589947 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.117285439070329 @@ 5 2 -108.992283574531115 @@ 5 3 -108.851435950419329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1465 % Double Excitation Contribution : 2.8535 % ||T1||/||T2|| : 5.8348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | -0.689881 | | 7 3 | 1 1 | 101 | | 0.689881 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.040315 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.040315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197126 Printed all double excitations greater than 0.033784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4521 % Double Excitation Contribution : 3.5479 % ||T1||/||T2|| : 5.2140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | -0.386960 | | 5 1 | 2 3 | 58 | | -0.364866 | | 6 2 | 1 1 | 85 | | 0.568011 | | 7 3 | 1 1 | 101 | | 0.568011 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | -0.043339 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | -0.043339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.196420 Printed all double excitations greater than 0.037672 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5219 % Double Excitation Contribution : 6.4781 % ||T1||/||T2|| : 3.7995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.893509 | | 6 2 | 1 1 | 85 | | 0.217046 | | 7 3 | 1 1 | 101 | | 0.217046 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.052175 | | 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | 0.079894 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.105325 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.105325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.193413 Printed all double excitations greater than 0.050904 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118102 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.101 Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1650739616 4.4918909928 2 0.2085362368 5.6745596615 3 0.4566359060 12.4256950828 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.226902627276033 @@ 5 2 -109.183440352088780 @@ 5 3 -108.935340682877595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3668 % Double Excitation Contribution (+/-): 0.2166 % / 0.4166 % ||T1||/||T2|| : 12.5272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.689708 | | 7 3 | 1 1 | 101 | | 0.689708 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003348 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.006558 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.006263 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.005672 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.003193 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.003193 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.006558 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.006263 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.005672 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003348 | | 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | 0.006469 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.008134 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.011427 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.006473 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.007414 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003359 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.013511 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003359 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003642 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | -0.003301 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003464 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.009648 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.011427 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.011093 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.006473 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.007877 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.007414 | | 1 3 5 3 | 9 3 1 1 | 125 99 | (+) 16785 | -0.004567 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.013511 | | 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | 0.006469 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.008134 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.007557 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005761 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | 0.003212 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003434 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003434 | | 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003597 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.008661 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003544 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003482 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.005444 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008661 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.005444 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.003715 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003571 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.004982 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003715 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007277 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.005387 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.007127 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.004152 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.005073 | | 5 1 2 2 | 2 4 1 1 | 50 49 | (+) 33912 | 0.003454 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.003465 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.005026 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.008683 | | 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006289 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006762 | | 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003562 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003992 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.004019 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.008683 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006289 | | 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003597 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008661 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.005444 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.008661 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003544 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.003482 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.005444 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003571 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004982 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.003715 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003715 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.008683 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006289 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.004152 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.005387 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.007127 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.005073 | | 7 1 1 3 | 2 4 3 1 | 34 57 | (+) 47576 | 0.003454 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006762 | | 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003562 | | 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003992 | | 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.004019 | | 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006289 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.007277 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003465 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.005026 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008683 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.009648 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.011093 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.007877 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (+) 56754 | 0.004567 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.007557 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005761 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003642 | | 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | -0.003212 | | 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | 0.003301 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.199366 Printed all double excitations greater than 0.003183 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3269 % Double Excitation Contribution (+/-): 0.1648 % / 0.5083 % ||T1||/||T2|| : 12.1480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.693156 | | 7 3 | 1 1 | 101 | | -0.693156 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.006634 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.006550 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.005737 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.003471 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.003471 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.006634 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.006550 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.005737 | | 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | 0.006754 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.008249 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.010759 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.013039 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.008692 | | 5 2 1 2 | 18 3 1 1 | 18 84 | (-) 14128 | 0.005330 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.003334 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.008995 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006706 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003336 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004248 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003789 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003857 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004243 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.013911 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.003334 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003336 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004248 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003857 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004243 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.010856 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.010759 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.007707 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.013039 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.007545 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.008692 | | 1 3 5 3 | 9 3 1 1 | 125 99 | (-) 16785 | -0.005330 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.013911 | | 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | -0.006754 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.008249 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.008995 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006706 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003789 | | 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003611 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.008561 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003724 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003591 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.005422 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003703 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.004898 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003288 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008137 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.005364 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.007442 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.004371 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.005044 | | 5 1 2 2 | 2 4 1 1 | 50 49 | (+) 33912 | 0.003514 | | 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | -0.003844 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.003922 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.005550 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.008373 | | 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006170 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003319 | | 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | 0.003611 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008561 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.003724 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.003591 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005422 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.003703 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.004898 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.003288 | | 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003319 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.004371 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.005364 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.007442 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.005044 | | 7 1 1 3 | 2 4 3 1 | 34 57 | (+) 47576 | -0.003514 | | 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | 0.003844 | | 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.006170 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.008137 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | -0.003922 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.005550 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.008373 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004720 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.004132 | | 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | 0.004080 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004561 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.004219 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004720 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.004132 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.010856 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.007707 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.007545 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | -0.004080 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004561 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.004219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199326 Printed all double excitations greater than 0.003282 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3243 % Double Excitation Contribution (+/-): 0.5639 % / 1.1118 % ||T1||/||T2|| : 7.6601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.835698 | | 5 1 | 2 3 | 58 | | 0.479654 | | 5 1 | 3 3 | 59 | | 0.213936 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.043773 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.043773 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.034592 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.034592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198317 Printed all double excitations greater than 0.025890 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 50 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2417358556 6.5779672452 2 0.5295388760 14.4094858077 3 0.6763532626 18.4045084895 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.150240733255671 @@ 6 2 -108.862437712943361 @@ 6 3 -108.715623326326579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0645 % Double Excitation Contribution : 5.9355 % ||T1||/||T2|| : 3.9809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.957059 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.073905 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.103842 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.125431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.193974 Printed all double excitations greater than 0.048726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0772 % Double Excitation Contribution : 2.9228 % ||T1||/||T2|| : 5.7632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.869128 | | 5 2 | 2 1 | 50 | | 0.406178 | | 5 2 | 3 1 | 51 | | 0.203788 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.030056 | | 5 2 1 1 | 4 5 1 2 | 4 20 | 3234 | -0.009906 | | 5 2 1 1 | 10 5 3 2 | 66 20 | 3296 | 0.007405 | | 5 2 1 1 | 28 8 1 3 | 28 38 | 6318 | -0.011971 | | 5 2 1 1 | 1 8 2 3 | 29 38 | 6319 | -0.016539 | | 5 2 1 1 | 4 8 2 3 | 32 38 | 6322 | -0.010193 | | 5 2 1 1 | 5 8 2 3 | 33 38 | 6323 | -0.009814 | | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.016073 | | 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.008721 | | 6 2 2 1 | 8 4 1 2 | 92 19 | 3152 | -0.007489 | | 6 2 2 1 | 7 5 1 2 | 91 20 | 3321 | 0.007405 | | 7 2 3 1 | 8 4 1 2 | 108 19 | 3168 | -0.013103 | | 7 2 3 1 | 10 4 1 2 | 110 19 | 3170 | 0.009704 | | 7 2 3 1 | 15 5 1 2 | 115 20 | 3345 | 0.012275 | | 1 2 5 1 | 7 4 1 2 | 123 19 | 3183 | -0.009525 | | 1 2 5 1 | 8 4 1 2 | 124 19 | 3184 | 0.016349 | | 1 2 5 1 | 9 4 1 2 | 125 19 | 3185 | -0.006919 | | 1 2 5 1 | 14 4 1 2 | 130 19 | 3190 | 0.007988 | | 1 2 5 1 | 6 4 2 2 | 149 19 | 3209 | 0.016349 | | 1 2 5 1 | 8 4 2 2 | 151 19 | 3211 | 0.007988 | | 1 2 5 1 | 1 8 2 3 | 144 38 | 6434 | -0.010651 | | 1 2 5 1 | 2 8 2 3 | 145 38 | 6435 | -0.016726 | | 1 2 5 1 | 4 8 2 3 | 147 38 | 6437 | 0.009714 | | 1 2 5 1 | 6 8 2 3 | 149 38 | 6439 | -0.007155 | | 1 2 5 1 | 7 8 2 3 | 150 38 | 6440 | -0.008107 | | 1 2 5 1 | 21 10 1 3 | 137 40 | 6767 | -0.007326 | | 5 1 1 2 | 19 11 3 1 | 75 56 | 9425 | 0.007875 | | 5 1 1 2 | 4 12 2 1 | 32 57 | 9552 | 0.007509 | | 5 1 1 2 | 20 12 2 1 | 48 57 | 9568 | -0.009655 | | 5 1 1 2 | 23 12 2 1 | 51 57 | 9571 | 0.008063 | | 5 1 1 2 | 25 12 2 1 | 53 57 | 9573 | -0.008790 | | 5 1 1 2 | 17 12 3 1 | 73 57 | 9593 | -0.008342 | | 5 1 1 2 | 11 13 2 1 | 39 58 | 9729 | 0.014313 | | 5 1 1 2 | 26 22 1 1 | 26 67 | 11246 | -0.020149 | | 5 1 1 2 | 27 22 1 1 | 27 67 | 11247 | -0.015427 | | 5 1 1 2 | 2 22 2 1 | 30 67 | 11250 | -0.016044 | | 5 1 1 2 | 3 22 2 1 | 31 67 | 11251 | -0.019183 | | 5 1 1 2 | 5 22 2 1 | 33 67 | 11253 | 0.015615 | | 5 1 1 2 | 7 22 2 1 | 35 67 | 11255 | -0.009330 | | 5 1 1 2 | 8 22 2 1 | 36 67 | 11256 | -0.009768 | | 6 1 2 2 | 8 11 1 1 | 92 56 | 9442 | 0.007233 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.019438 | | 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.022770 | | 7 1 3 2 | 5 11 1 1 | 105 56 | 9455 | -0.018921 | | 7 1 3 2 | 6 11 1 1 | 106 56 | 9456 | 0.014262 | | 7 1 3 2 | 8 11 1 1 | 108 56 | 9458 | -0.020740 | | 7 1 3 2 | 9 11 1 1 | 109 56 | 9459 | -0.018868 | | 7 1 3 2 | 10 11 1 1 | 110 56 | 9460 | -0.007703 | | 7 1 3 2 | 11 11 1 1 | 111 56 | 9461 | 0.020367 | | 7 1 3 2 | 12 11 1 1 | 112 56 | 9462 | 0.007385 | | 7 1 3 2 | 13 11 1 1 | 113 56 | 9463 | -0.010619 | | 7 1 3 2 | 14 11 1 1 | 114 56 | 9464 | -0.009401 | | 1 1 5 2 | 15 11 1 1 | 131 56 | 9481 | 0.011331 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.033692 | | 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | -0.008512 | | 1 1 5 2 | 1 12 2 1 | 144 57 | 9664 | -0.007453 | | 1 1 5 2 | 17 12 2 1 | 160 57 | 9680 | 0.007403 | | 1 1 5 2 | 27 22 1 1 | 143 67 | 11363 | 0.007197 | | 6 1 1 1 | 2 25 2 1 | 18 25 | 21794 | -0.008546 | | 6 1 1 1 | 3 25 2 1 | 19 25 | 21795 | 0.007619 | | 6 1 1 1 | 15 27 1 1 | 15 27 | 22019 | -0.007876 | | 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.020118 | | 6 1 1 1 | 13 22 1 2 | 13 49 | 24525 | 0.009236 | | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.021536 | | 6 1 1 1 | 5 18 1 3 | 5 72 | 27139 | 0.009133 | | 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.020445 | | 6 1 1 1 | 4 18 2 3 | 20 72 | 27154 | 0.007611 | | 6 1 1 1 | 5 18 2 3 | 21 72 | 27155 | -0.007882 | | 6 1 1 1 | 3 19 1 3 | 3 73 | 27251 | 0.007185 | | 6 1 1 1 | 6 19 1 3 | 6 73 | 27254 | -0.008199 | | 6 1 1 1 | 14 19 2 3 | 30 73 | 27278 | 0.009567 | | 6 1 1 1 | 15 19 2 3 | 31 73 | 27279 | 0.012533 | | 6 1 1 1 | 3 19 3 3 | 35 73 | 27283 | -0.008034 | | 6 1 1 1 | 11 21 1 3 | 11 75 | 27487 | 0.013686 | | 6 1 1 1 | 13 21 1 3 | 13 75 | 27489 | 0.007893 | | 6 1 1 1 | 14 24 3 3 | 46 78 | 27864 | -0.009555 | | 6 1 1 1 | 15 25 1 3 | 15 79 | 27947 | 0.007119 | | 6 1 1 1 | 2 25 2 3 | 18 79 | 27950 | 0.007314 | | 6 1 1 1 | 9 25 3 3 | 41 79 | 27973 | 0.008238 | | 6 1 1 1 | 11 25 3 3 | 43 79 | 27975 | 0.007003 | | 5 1 2 1 | 28 25 1 1 | 76 25 | 21852 | 0.019423 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.033748 | | 5 1 2 1 | 15 18 1 3 | 63 72 | 27197 | -0.008385 | | 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | -0.008740 | | 5 1 2 1 | 18 18 1 3 | 66 72 | 27200 | -0.010607 | | 5 1 2 1 | 9 19 1 3 | 57 73 | 27305 | 0.020781 | | 5 1 2 1 | 11 19 1 3 | 59 73 | 27307 | 0.012081 | | 5 1 2 1 | 24 19 1 3 | 72 73 | 27320 | 0.017420 | | 5 1 2 1 | 26 19 1 3 | 74 73 | 27322 | 0.009724 | | 5 1 2 1 | 6 21 1 3 | 54 75 | 27530 | 0.007117 | | 5 1 2 1 | 28 23 1 3 | 76 77 | 27780 | -0.008008 | | 5 1 2 1 | 8 25 1 3 | 56 79 | 27988 | 0.007787 | | 8 1 3 1 | 1 25 1 1 | 77 25 | 21853 | 0.007009 | | 8 1 3 1 | 8 20 1 3 | 84 74 | 27446 | 0.012627 | | 8 1 3 1 | 3 23 1 3 | 79 77 | 27783 | -0.009127 | | 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.015371 | | 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.021873 | | 2 1 5 1 | 11 17 1 3 | 95 71 | 27115 | -0.015763 | | 2 1 5 1 | 3 20 1 3 | 87 74 | 27449 | 0.008595 | | 2 1 5 1 | 11 20 2 3 | 110 74 | 27472 | 0.015359 | | 2 1 5 1 | 13 20 2 3 | 112 74 | 27474 | 0.009931 | | 2 1 5 1 | 8 22 2 3 | 107 76 | 27697 | 0.008980 | | 2 1 5 1 | 15 25 1 3 | 99 79 | 28031 | 0.008386 | | 6 2 1 2 | 14 3 2 1 | 30 84 | 28532 | 0.007105 | | 6 5 1 5 | 3 4 1 1 | 3 115 | 32039 | -0.007105 | | 5 5 2 5 | 16 2 1 1 | 64 113 | 31872 | 0.008980 | | 8 5 3 5 | 6 9 1 2 | 82 148 | 35880 | -0.007666 | | 7 4 1 1 | 5 3 1 2 | 5 11 | 39223 | -0.007421 | | 8 3 1 1 | 8 9 1 3 | 8 39 | 48802 | -0.010559 | | 8 3 1 1 | 8 10 3 3 | 24 40 | 48890 | 0.007234 | | 8 3 1 1 | 1 11 3 3 | 17 41 | 48955 | -0.017596 | | 8 3 1 1 | 6 12 1 3 | 6 42 | 49016 | 0.007500 | | 7 3 2 1 | 14 10 1 3 | 38 40 | 48904 | -0.009809 | | 6 3 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.023452 | | 6 3 3 1 | 10 9 1 3 | 50 39 | 48844 | -0.008959 | | 6 3 3 1 | 8 10 1 3 | 48 40 | 48914 | 0.008497 | | 4 3 5 1 | 6 8 2 3 | 70 38 | 48792 | 0.013491 | | 4 3 5 1 | 7 8 2 3 | 71 38 | 48793 | -0.007137 | | 4 3 5 1 | 8 8 2 3 | 72 38 | 48794 | 0.007267 | | 4 3 5 1 | 8 11 1 3 | 64 41 | 49002 | -0.007467 | | 4 3 5 1 | 1 12 1 3 | 57 42 | 49067 | 0.013675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.197056 Printed all double excitations greater than 0.006838 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7219 % Double Excitation Contribution : 5.2781 % ||T1||/||T2|| : 4.2363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | -0.404200 | | 5 2 | 2 1 | 50 | | 0.868316 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 26 22 1 1 | 26 67 | 11246 | 0.080936 | | 5 1 1 2 | 27 22 1 1 | 27 67 | 11247 | 0.049370 | | 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | 0.091325 | | 7 1 3 2 | 5 11 1 1 | 105 56 | 9455 | 0.046158 | | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | 0.050694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.194650 Printed all double excitations greater than 0.045948 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 50 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2058487430 5.6014292357 2 0.4875655029 13.2673322275 3 0.6636758850 18.0595394990 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.186127845867063 @@ 6 2 -108.904411085978822 @@ 6 3 -108.728300703848220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3902 % Double Excitation Contribution (+/-): 0.5013 % / 1.1085 % ||T1||/||T2|| : 7.8179 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.977076 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 21 9 1 3 | 21 39 | (+) 6481 | 0.026304 | | 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.028230 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.050918 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.039772 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.039677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198384 Printed all double excitations greater than 0.025376 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2342 % Double Excitation Contribution (+/-): 0.1907 % / 0.5750 % ||T1||/||T2|| : 11.3837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.822239 | | 5 2 | 2 1 | 50 | | 0.484903 | | 5 2 | 3 1 | 51 | | 0.246421 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 3 5 1 2 | 3 20 | (+) 3233 | 0.004664 | | 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.012240 | | 5 2 1 1 | 4 5 1 2 | 4 20 | (-) 3234 | 0.003815 | | 5 2 1 1 | 10 5 3 2 | 66 20 | (-) 3296 | -0.003669 | | 5 2 1 1 | 1 8 2 3 | 29 38 | (-) 6319 | -0.003744 | | 5 2 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.008960 | | 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.007419 | | 6 2 2 1 | 7 5 1 2 | 91 20 | (-) 3321 | -0.003669 | | 7 2 3 1 | 8 4 1 2 | 108 19 | (-) 3168 | 0.005870 | | 7 2 3 1 | 10 4 1 2 | 110 19 | (-) 3170 | -0.004167 | | 7 2 3 1 | 15 5 1 2 | 115 20 | (-) 3345 | -0.006229 | | 1 2 5 1 | 8 4 1 2 | 124 19 | (-) 3184 | -0.007070 | | 1 2 5 1 | 13 4 1 2 | 129 19 | (-) 3189 | -0.003921 | | 1 2 5 1 | 6 4 2 2 | 149 19 | (-) 3209 | -0.007070 | | 1 2 5 1 | 1 8 2 3 | 144 38 | (-) 6434 | -0.003624 | | 1 2 5 1 | 2 8 2 3 | 145 38 | (-) 6435 | -0.007984 | | 1 2 5 1 | 4 8 2 3 | 147 38 | (-) 6437 | 0.005038 | | 1 2 5 1 | 7 8 2 3 | 150 38 | (-) 6440 | -0.004117 | | 1 2 5 1 | 21 10 1 3 | 137 40 | (-) 6767 | -0.003727 | | 5 1 1 2 | 19 11 3 1 | 75 56 | (-) 9425 | -0.003886 | | 5 1 1 2 | 11 13 2 1 | 39 58 | (-) 9729 | -0.007072 | | 5 1 1 2 | 26 22 1 1 | 26 67 | (+) 11246 | -0.005825 | | 5 1 1 2 | 26 22 1 1 | 26 67 | (-) 11246 | -0.006906 | | 5 1 1 2 | 27 22 1 1 | 27 67 | (+) 11247 | -0.003544 | | 5 1 1 2 | 27 22 1 1 | 27 67 | (-) 11247 | -0.004780 | | 5 1 1 2 | 28 22 1 1 | 28 67 | (+) 11248 | 0.004045 | | 5 1 1 2 | 2 22 2 1 | 30 67 | (+) 11250 | -0.005486 | | 5 1 1 2 | 2 22 2 1 | 30 67 | (-) 11250 | -0.007446 | | 5 1 1 2 | 3 22 2 1 | 31 67 | (+) 11251 | -0.010188 | | 5 1 1 2 | 3 22 2 1 | 31 67 | (-) 11251 | -0.010135 | | 5 1 1 2 | 5 22 2 1 | 33 67 | (+) 11253 | 0.006266 | | 5 1 1 2 | 5 22 2 1 | 33 67 | (-) 11253 | 0.008395 | | 5 1 1 2 | 7 22 2 1 | 35 67 | (+) 11255 | -0.004176 | | 5 1 1 2 | 7 22 2 1 | 35 67 | (-) 11255 | -0.004788 | | 5 1 1 2 | 8 22 2 1 | 36 67 | (+) 11256 | -0.005395 | | 5 1 1 2 | 8 22 2 1 | 36 67 | (-) 11256 | -0.005287 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | -0.008230 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (+) 9439 | 0.004704 | | 6 1 2 2 | 6 11 1 1 | 90 56 | (+) 9440 | -0.005633 | | 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.009265 | | 7 1 3 2 | 4 11 1 1 | 104 56 | (-) 9454 | -0.005885 | | 7 1 3 2 | 5 11 1 1 | 105 56 | (-) 9455 | -0.004042 | | 7 1 3 2 | 8 11 1 1 | 108 56 | (-) 9458 | -0.005947 | | 7 1 3 2 | 9 11 1 1 | 109 56 | (-) 9459 | -0.010164 | | 7 1 3 2 | 11 11 1 1 | 111 56 | (-) 9461 | 0.006653 | | 7 1 3 2 | 13 11 1 1 | 113 56 | (-) 9463 | -0.004210 | | 7 1 3 2 | 14 11 1 1 | 114 56 | (-) 9464 | -0.005319 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.015297 | | 1 1 5 2 | 13 11 2 1 | 156 56 | (-) 9506 | 0.004668 | | 1 1 5 2 | 14 11 2 1 | 157 56 | (+) 9507 | -0.003706 | | 1 1 5 2 | 1 12 2 1 | 144 57 | (-) 9664 | 0.003594 | | 1 1 5 2 | 27 22 1 1 | 143 67 | (-) 11363 | 0.003845 | | 6 1 1 1 | 3 25 2 1 | 19 25 | (-) 21795 | 0.003821 | | 6 1 1 1 | 15 27 1 1 | 15 27 | (-) 22019 | -0.003622 | | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.009944 | | 6 1 1 1 | 13 22 1 2 | 13 49 | (-) 24525 | 0.006214 | | 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.012122 | | 6 1 1 1 | 5 18 1 3 | 5 72 | (-) 27139 | -0.004798 | | 6 1 1 1 | 6 18 1 3 | 6 72 | (-) 27140 | 0.004651 | | 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.007706 | | 6 1 1 1 | 6 19 1 3 | 6 73 | (-) 27254 | 0.004116 | | 6 1 1 1 | 14 19 2 3 | 30 73 | (+) 27278 | 0.005456 | | 6 1 1 1 | 14 19 2 3 | 30 73 | (-) 27278 | -0.004583 | | 6 1 1 1 | 15 19 2 3 | 31 73 | (+) 27279 | 0.007172 | | 6 1 1 1 | 15 19 2 3 | 31 73 | (-) 27279 | -0.005790 | | 6 1 1 1 | 2 19 3 3 | 34 73 | (+) 27282 | 0.007805 | | 6 1 1 1 | 3 19 3 3 | 35 73 | (+) 27283 | 0.004727 | | 6 1 1 1 | 3 19 3 3 | 35 73 | (-) 27283 | 0.004226 | | 6 1 1 1 | 5 19 3 3 | 37 73 | (+) 27285 | -0.005847 | | 6 1 1 1 | 7 19 3 3 | 39 73 | (+) 27287 | 0.003583 | | 6 1 1 1 | 1 20 1 3 | 1 74 | (-) 27363 | -0.006790 | | 6 1 1 1 | 5 20 1 3 | 5 74 | (+) 27367 | 0.003814 | | 6 1 1 1 | 11 21 1 3 | 11 75 | (-) 27487 | -0.006518 | | 6 1 1 1 | 13 21 1 3 | 13 75 | (-) 27489 | -0.003886 | | 6 1 1 1 | 15 25 1 3 | 15 79 | (-) 27947 | -0.003664 | | 6 1 1 1 | 2 25 2 3 | 18 79 | (-) 27950 | -0.003748 | | 6 1 1 1 | 9 25 3 3 | 41 79 | (-) 27973 | -0.003547 | | 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.008944 | | 5 1 2 1 | 16 17 1 3 | 64 71 | (+) 27084 | -0.003594 | | 5 1 2 1 | 17 17 1 3 | 65 71 | (+) 27085 | 0.003695 | | 5 1 2 1 | 18 17 1 3 | 66 71 | (+) 27086 | -0.004383 | | 5 1 2 1 | 19 17 1 3 | 67 71 | (+) 27087 | 0.003929 | | 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | 0.004681 | | 5 1 2 1 | 15 18 1 3 | 63 72 | (+) 27197 | -0.004759 | | 5 1 2 1 | 16 18 1 3 | 64 72 | (+) 27198 | -0.006890 | | 5 1 2 1 | 18 18 1 3 | 66 72 | (-) 27200 | 0.004676 | | 5 1 2 1 | 19 18 1 3 | 67 72 | (+) 27201 | -0.004312 | | 5 1 2 1 | 9 19 1 3 | 57 73 | (-) 27305 | -0.004271 | | 5 1 2 1 | 24 19 1 3 | 72 73 | (-) 27320 | -0.008093 | | 5 1 2 1 | 26 19 1 3 | 74 73 | (-) 27322 | -0.004755 | | 5 1 2 1 | 6 21 1 3 | 54 75 | (-) 27530 | -0.007424 | | 5 1 2 1 | 28 23 1 3 | 76 77 | (-) 27780 | 0.004213 | | 5 1 2 1 | 8 25 1 3 | 56 79 | (-) 27988 | -0.003965 | | 8 1 3 1 | 1 25 1 1 | 77 25 | (-) 21853 | 0.004242 | | 8 1 3 1 | 8 20 1 3 | 84 74 | (+) 27446 | 0.005390 | | 8 1 3 1 | 8 20 1 3 | 84 74 | (-) 27446 | -0.005911 | | 8 1 3 1 | 3 23 1 3 | 79 77 | (-) 27783 | 0.004684 | | 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | 0.006302 | | 2 1 5 1 | 8 17 1 3 | 92 71 | (-) 27112 | 0.008620 | | 2 1 5 1 | 11 17 1 3 | 95 71 | (-) 27115 | 0.006529 | | 2 1 5 1 | 12 17 1 3 | 96 71 | (+) 27116 | 0.004263 | | 2 1 5 1 | 3 20 1 3 | 87 74 | (+) 27449 | 0.005307 | | 2 1 5 1 | 3 20 1 3 | 87 74 | (-) 27449 | -0.004037 | | 2 1 5 1 | 11 20 2 3 | 110 74 | (-) 27472 | -0.004627 | | 2 1 5 1 | 8 22 2 3 | 107 76 | (-) 27697 | 0.004092 | | 2 1 5 1 | 15 25 1 3 | 99 79 | (-) 28031 | -0.003828 | | 5 5 2 5 | 16 2 1 1 | 64 113 | (-) 31872 | 0.004092 | | 8 5 3 5 | 6 9 1 2 | 82 148 | (-) 35880 | -0.003602 | | 7 3 1 2 | 9 12 2 1 | 25 36 | (+) 42093 | -0.006022 | | 8 3 2 2 | 5 11 1 1 | 53 35 | (+) 42007 | -0.004383 | | 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.008627 | | 5 3 3 2 | 15 11 1 1 | 71 35 | (+) 42025 | 0.004050 | | 5 3 3 2 | 21 14 1 1 | 77 38 | (+) 42373 | -0.003656 | | 3 3 5 2 | 11 12 1 1 | 95 36 | (+) 42163 | -0.005411 | | 8 3 1 1 | 8 9 1 3 | 8 39 | (-) 48802 | 0.005111 | | 8 3 1 1 | 1 11 3 3 | 17 41 | (-) 48955 | 0.008049 | | 6 3 3 1 | 16 8 1 3 | 56 38 | (+) 48778 | -0.005061 | | 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.010946 | | 6 3 3 1 | 10 9 1 3 | 50 39 | (+) 48844 | 0.003818 | | 6 3 3 1 | 10 9 1 3 | 50 39 | (-) 48844 | 0.004181 | | 6 3 3 1 | 11 9 1 3 | 51 39 | (+) 48845 | -0.004141 | | 6 3 3 1 | 8 10 1 3 | 48 40 | (-) 48914 | -0.003940 | | 4 3 5 1 | 6 8 2 3 | 70 38 | (-) 48792 | -0.003586 | | 4 3 5 1 | 8 11 1 3 | 64 41 | (-) 49002 | 0.003767 | | 4 3 5 1 | 1 12 1 3 | 57 42 | (-) 49067 | -0.006881 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.003757 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.003879 | | 4 1 5 3 | 6 10 1 1 | 62 63 | (+) 50584 | -0.004045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199233 Printed all double excitations greater than 0.003500 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1975 % Double Excitation Contribution (+/-): 0.5415 % / 1.2610 % ||T1||/||T2|| : 7.3809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | -0.504718 | | 5 2 | 2 1 | 50 | | 0.805431 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 26 22 1 1 | 26 67 | (+) 11246 | 0.035488 | | 5 1 1 2 | 26 22 1 1 | 26 67 | (-) 11246 | 0.040559 | | 7 1 3 2 | 4 11 1 1 | 104 56 | (-) 9454 | 0.035357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.198189 Printed all double excitations greater than 0.026852 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 58 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2417358556 6.5779672452 2 0.5295388760 14.4094858077 3 0.6763532626 18.4045084895 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.150240733255686 @@ 7 2 -108.862437712943361 @@ 7 3 -108.715623326326579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0645 % Double Excitation Contribution : 5.9355 % ||T1||/||T2|| : 3.9809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.957059 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.073905 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.125431 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.103842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.193974 Printed all double excitations greater than 0.048726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0772 % Double Excitation Contribution : 2.9228 % ||T1||/||T2|| : 5.7632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.869128 | | 5 3 | 2 1 | 58 | | 0.406178 | | 5 3 | 3 1 | 59 | | 0.203788 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.030056 | | 5 3 1 1 | 4 5 1 2 | 4 20 | 3234 | -0.009906 | | 5 3 1 1 | 8 5 3 2 | 64 20 | 3294 | 0.007405 | | 5 3 1 1 | 18 5 3 2 | 74 20 | 3304 | -0.007405 | | 5 3 1 1 | 8 8 2 3 | 36 38 | 6326 | -0.011971 | | 5 3 1 1 | 9 8 2 3 | 37 38 | 6327 | -0.016539 | | 5 3 1 1 | 12 8 2 3 | 40 38 | 6330 | -0.010193 | | 5 3 1 1 | 13 8 2 3 | 41 38 | 6331 | -0.009814 | | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.016073 | | 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.008721 | | 6 3 2 1 | 8 4 1 2 | 92 19 | 3152 | -0.007489 | | 7 3 3 1 | 8 4 1 2 | 108 19 | 3168 | -0.013103 | | 7 3 3 1 | 10 4 1 2 | 110 19 | 3170 | 0.009704 | | 7 3 3 1 | 15 5 1 2 | 115 20 | 3345 | 0.012275 | | 1 3 5 1 | 6 4 1 2 | 122 19 | 3182 | 0.016349 | | 1 3 5 1 | 8 4 1 2 | 124 19 | 3184 | 0.007988 | | 1 3 5 1 | 15 4 1 2 | 131 19 | 3191 | -0.009525 | | 1 3 5 1 | 16 4 1 2 | 132 19 | 3192 | -0.016349 | | 1 3 5 1 | 17 4 1 2 | 133 19 | 3193 | -0.006919 | | 1 3 5 1 | 22 4 1 2 | 138 19 | 3198 | -0.007988 | | 1 3 5 1 | 9 8 2 3 | 152 38 | 6442 | -0.010651 | | 1 3 5 1 | 10 8 2 3 | 153 38 | 6443 | -0.016726 | | 1 3 5 1 | 12 8 2 3 | 155 38 | 6445 | 0.009714 | | 1 3 5 1 | 14 8 2 3 | 157 38 | 6447 | -0.007155 | | 1 3 5 1 | 15 8 2 3 | 158 38 | 6448 | -0.008107 | | 1 3 5 1 | 2 10 2 3 | 145 40 | 6775 | -0.007326 | | 5 1 1 3 | 3 4 3 1 | 59 57 | 9579 | 0.007197 | | 5 1 1 3 | 14 14 1 1 | 14 67 | 11234 | 0.007233 | | 5 1 1 3 | 26 14 1 1 | 26 67 | 11246 | 0.011331 | | 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.022770 | | 5 1 1 3 | 7 14 2 1 | 35 67 | 11255 | -0.018921 | | 5 1 1 3 | 8 14 2 1 | 36 67 | 11256 | -0.014262 | | 5 1 1 3 | 10 14 2 1 | 38 67 | 11258 | -0.020740 | | 5 1 1 3 | 11 14 2 1 | 39 67 | 11259 | -0.018868 | | 5 1 1 3 | 12 14 2 1 | 40 67 | 11260 | 0.007703 | | 5 1 1 3 | 13 14 2 1 | 41 67 | 11261 | 0.020367 | | 5 1 1 3 | 14 14 2 1 | 42 67 | 11262 | -0.007385 | | 5 1 1 3 | 15 14 2 1 | 43 67 | 11263 | -0.010619 | | 5 1 1 3 | 16 14 2 1 | 44 67 | 11264 | -0.009401 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.033692 | | 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | -0.008512 | | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.019438 | | 5 1 1 3 | 10 15 3 1 | 66 68 | 11456 | -0.007453 | | 6 1 2 3 | 6 15 1 1 | 90 68 | 11480 | -0.007403 | | 7 1 3 3 | 12 3 1 1 | 112 56 | 9462 | -0.020149 | | 7 1 3 3 | 13 3 1 1 | 113 56 | 9463 | -0.015427 | | 7 1 3 3 | 16 3 1 1 | 116 56 | 9466 | -0.016044 | | 1 1 5 3 | 1 3 1 1 | 117 56 | 9467 | -0.019183 | | 1 1 5 3 | 3 3 1 1 | 119 56 | 9469 | 0.015615 | | 1 1 5 3 | 5 3 1 1 | 121 56 | 9471 | -0.009330 | | 1 1 5 3 | 6 3 1 1 | 122 56 | 9472 | -0.009768 | | 1 1 5 3 | 24 13 2 1 | 167 66 | 11217 | 0.007875 | | 1 1 5 3 | 8 14 1 1 | 124 67 | 11344 | 0.007509 | | 1 1 5 3 | 22 14 1 1 | 138 67 | 11358 | -0.008342 | | 1 1 5 3 | 5 14 2 1 | 148 67 | 11368 | 0.009655 | | 1 1 5 3 | 8 14 2 1 | 151 67 | 11371 | 0.008063 | | 1 1 5 3 | 10 14 2 1 | 153 67 | 11373 | -0.008790 | | 1 1 5 3 | 15 15 1 1 | 131 68 | 11521 | 0.014313 | | 6 4 1 1 | 4 3 2 2 | 20 11 | 20200 | -0.007421 | | 7 1 1 1 | 1 25 3 1 | 33 25 | 29789 | -0.008546 | | 7 1 1 1 | 2 25 3 1 | 34 25 | 29790 | 0.007619 | | 7 1 1 1 | 15 27 1 1 | 15 27 | 29999 | -0.007876 | | 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.020118 | | 7 1 1 1 | 13 22 1 2 | 13 49 | 32505 | 0.009236 | | 7 1 1 1 | 1 20 1 3 | 1 74 | 35343 | -0.007105 | | 5 1 3 1 | 20 25 1 1 | 76 25 | 29832 | 0.019423 | | 5 1 3 1 | 21 25 1 1 | 77 25 | 29833 | 0.007009 | | 5 1 3 1 | 6 18 1 3 | 62 72 | 35176 | 0.008980 | | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.033748 | | 7 2 1 2 | 15 3 2 1 | 31 84 | 36513 | -0.008385 | | 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | -0.008740 | | 7 2 1 2 | 2 3 3 1 | 34 84 | 36516 | -0.010607 | | 7 2 1 2 | 3 4 1 1 | 3 85 | 36599 | -0.008034 | | 7 2 1 2 | 9 4 2 1 | 25 85 | 36621 | 0.017420 | | 7 2 1 2 | 11 4 2 1 | 27 85 | 36623 | 0.009724 | | 7 2 1 2 | 8 4 3 1 | 40 85 | 36636 | 0.020781 | | 7 2 1 2 | 10 4 3 1 | 42 85 | 36638 | 0.012081 | | 7 2 1 2 | 6 6 2 1 | 22 87 | 36846 | 0.007117 | | 7 2 1 2 | 12 8 3 1 | 44 89 | 37096 | -0.008008 | | 7 2 1 2 | 15 8 3 1 | 47 89 | 37099 | -0.009127 | | 7 2 1 2 | 14 9 1 1 | 14 90 | 37180 | -0.009555 | | 7 2 1 2 | 9 10 1 1 | 9 91 | 37289 | 0.007787 | | 7 2 1 2 | 8 10 2 1 | 24 91 | 37304 | 0.008238 | | 7 2 1 2 | 10 10 2 1 | 26 91 | 37306 | 0.007003 | | 8 2 2 2 | 4 5 1 1 | 52 86 | 36762 | 0.012627 | | 8 2 2 2 | 7 5 1 1 | 55 86 | 36765 | 0.008595 | | 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.015371 | | 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.021873 | | 5 2 3 2 | 7 2 1 1 | 63 83 | 36431 | -0.015763 | | 5 2 3 2 | 22 5 1 1 | 78 86 | 36788 | 0.013686 | | 5 2 3 2 | 24 5 1 1 | 80 86 | 36790 | 0.007893 | | 5 2 3 2 | 19 7 1 1 | 75 88 | 37013 | -0.008980 | | 5 2 3 2 | 11 10 1 1 | 67 91 | 37347 | 0.008386 | | 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.020445 | | 3 2 5 2 | 3 2 1 1 | 87 83 | 36455 | 0.007611 | | 3 2 5 2 | 4 2 1 1 | 88 83 | 36456 | -0.007882 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.021536 | | 3 2 5 2 | 3 2 2 1 | 102 83 | 36470 | 0.009133 | | 3 2 5 2 | 1 3 1 1 | 85 84 | 36567 | 0.007185 | | 3 2 5 2 | 4 3 1 1 | 88 84 | 36570 | -0.008199 | | 3 2 5 2 | 13 3 2 1 | 112 84 | 36594 | 0.009567 | | 3 2 5 2 | 14 3 2 1 | 113 84 | 36595 | 0.012533 | | 3 2 5 2 | 9 5 1 1 | 93 86 | 36803 | 0.015359 | | 3 2 5 2 | 11 5 1 1 | 95 86 | 36805 | 0.009931 | | 3 2 5 2 | 13 9 1 1 | 97 90 | 37263 | 0.007119 | | 3 2 5 2 | 1 9 2 1 | 100 90 | 37266 | 0.007314 | | 3 2 5 2 | 13 14 2 1 | 112 95 | 37848 | -0.007105 | | 5 5 3 5 | 26 9 1 2 | 82 148 | 43860 | -0.007666 | | 8 1 1 2 | 1 19 3 1 | 17 64 | 50611 | 0.013491 | | 8 1 1 2 | 2 19 3 1 | 18 64 | 50612 | -0.007137 | | 8 1 1 2 | 3 19 3 1 | 19 64 | 50613 | 0.007267 | | 8 1 1 2 | 8 20 2 1 | 16 65 | 50682 | 0.007234 | | 8 1 1 2 | 1 21 2 1 | 9 66 | 50747 | -0.017596 | | 7 1 2 2 | 8 20 1 1 | 32 65 | 50698 | -0.008497 | | 7 1 2 2 | 1 22 1 1 | 25 67 | 50835 | 0.007500 | | 6 1 3 2 | 1 19 1 1 | 41 64 | 50635 | 0.023452 | | 6 1 3 2 | 2 19 1 1 | 42 64 | 50636 | -0.008959 | | 6 1 3 2 | 16 21 1 1 | 56 66 | 50794 | -0.007467 | | 6 1 3 2 | 9 22 1 1 | 49 67 | 50859 | 0.013675 | | 4 1 5 2 | 8 18 1 1 | 64 63 | 50586 | 0.010559 | | 4 1 5 2 | 1 20 1 1 | 57 65 | 50723 | -0.009809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.197056 Printed all double excitations greater than 0.006838 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7219 % Double Excitation Contribution : 5.2781 % ||T1||/||T2|| : 4.2363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | -0.404200 | | 5 3 | 2 1 | 58 | | 0.868316 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | 0.091325 | | 5 1 1 3 | 7 14 2 1 | 35 67 | 11255 | 0.046158 | | 7 1 3 3 | 12 3 1 1 | 112 56 | 9462 | 0.080936 | | 7 1 3 3 | 13 3 1 1 | 113 56 | 9463 | 0.049370 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | 0.050694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.194650 Printed all double excitations greater than 0.045948 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 58 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2058487430 5.6014292357 2 0.4875655029 13.2673322275 3 0.6636758850 18.0595394990 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.186127845867077 @@ 7 2 -108.904411085978822 @@ 7 3 -108.728300703848234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3902 % Double Excitation Contribution (+/-): 0.5013 % / 1.1085 % ||T1||/||T2|| : 7.8179 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.977076 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 1 3 | 21 39 | (+) 6481 | 0.026304 | | 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.028230 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.039772 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.039677 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.050918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198384 Printed all double excitations greater than 0.025376 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2342 % Double Excitation Contribution (+/-): 0.1907 % / 0.5750 % ||T1||/||T2|| : 11.3837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.822239 | | 5 3 | 2 1 | 58 | | 0.484903 | | 5 3 | 3 1 | 59 | | 0.246421 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 5 1 2 | 3 20 | (+) 3233 | 0.004664 | | 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.012240 | | 5 3 1 1 | 4 5 1 2 | 4 20 | (-) 3234 | 0.003815 | | 5 3 1 1 | 8 5 3 2 | 64 20 | (-) 3294 | -0.003669 | | 5 3 1 1 | 18 5 3 2 | 74 20 | (-) 3304 | 0.003669 | | 5 3 1 1 | 9 8 2 3 | 37 38 | (-) 6327 | -0.003744 | | 5 3 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.008960 | | 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.007419 | | 7 3 3 1 | 8 4 1 2 | 108 19 | (-) 3168 | 0.005870 | | 7 3 3 1 | 10 4 1 2 | 110 19 | (-) 3170 | -0.004167 | | 7 3 3 1 | 15 5 1 2 | 115 20 | (-) 3345 | -0.006229 | | 1 3 5 1 | 6 4 1 2 | 122 19 | (-) 3182 | -0.007070 | | 1 3 5 1 | 16 4 1 2 | 132 19 | (-) 3192 | 0.007070 | | 1 3 5 1 | 21 4 1 2 | 137 19 | (-) 3197 | -0.003921 | | 1 3 5 1 | 9 8 2 3 | 152 38 | (-) 6442 | -0.003624 | | 1 3 5 1 | 10 8 2 3 | 153 38 | (-) 6443 | -0.007984 | | 1 3 5 1 | 12 8 2 3 | 155 38 | (-) 6445 | 0.005038 | | 1 3 5 1 | 15 8 2 3 | 158 38 | (-) 6448 | -0.004117 | | 1 3 5 1 | 2 10 2 3 | 145 40 | (-) 6775 | -0.003727 | | 5 1 1 3 | 3 4 3 1 | 59 57 | (-) 9579 | 0.003845 | | 5 1 1 3 | 11 14 1 1 | 11 67 | (+) 11231 | 0.004704 | | 5 1 1 3 | 12 14 1 1 | 12 67 | (+) 11232 | -0.005633 | | 5 1 1 3 | 26 14 1 1 | 26 67 | (+) 11246 | 0.004045 | | 5 1 1 3 | 6 14 2 1 | 34 67 | (-) 11254 | -0.005885 | | 5 1 1 3 | 7 14 2 1 | 35 67 | (-) 11255 | -0.004042 | | 5 1 1 3 | 10 14 2 1 | 38 67 | (-) 11258 | -0.005947 | | 5 1 1 3 | 11 14 2 1 | 39 67 | (-) 11259 | -0.010164 | | 5 1 1 3 | 13 14 2 1 | 41 67 | (-) 11261 | 0.006653 | | 5 1 1 3 | 15 14 2 1 | 43 67 | (-) 11263 | -0.004210 | | 5 1 1 3 | 16 14 2 1 | 44 67 | (-) 11264 | -0.005319 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.015297 | | 5 1 1 3 | 22 14 3 1 | 78 67 | (-) 11298 | 0.004668 | | 5 1 1 3 | 23 14 3 1 | 79 67 | (+) 11299 | -0.003706 | | 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.009265 | | 5 1 1 3 | 10 15 3 1 | 66 68 | (-) 11456 | 0.003594 | | 7 1 3 3 | 12 3 1 1 | 112 56 | (-) 9462 | -0.006906 | | 7 1 3 3 | 13 3 1 1 | 113 56 | (-) 9463 | -0.004780 | | 7 1 3 3 | 16 3 1 1 | 116 56 | (-) 9466 | -0.007446 | | 1 1 5 3 | 1 3 1 1 | 117 56 | (-) 9467 | -0.010135 | | 1 1 5 3 | 3 3 1 1 | 119 56 | (-) 9469 | 0.008395 | | 1 1 5 3 | 5 3 1 1 | 121 56 | (-) 9471 | -0.004788 | | 1 1 5 3 | 6 3 1 1 | 122 56 | (-) 9472 | -0.005287 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.003757 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | -0.008230 | | 1 1 5 3 | 24 13 2 1 | 167 66 | (-) 11217 | -0.003886 | | 1 1 5 3 | 15 15 1 1 | 131 68 | (-) 11521 | -0.007072 | | 5 3 2 2 | 15 6 1 1 | 63 30 | (+) 22409 | -0.004383 | | 7 1 1 1 | 2 25 3 1 | 34 25 | (-) 29790 | 0.003821 | | 7 1 1 1 | 15 27 1 1 | 15 27 | (-) 29999 | -0.003622 | | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.009944 | | 7 1 1 1 | 13 22 1 2 | 13 49 | (-) 32505 | 0.006214 | | 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.008944 | | 5 1 3 1 | 21 25 1 1 | 77 25 | (-) 29833 | 0.004242 | | 5 1 3 1 | 6 18 1 3 | 62 72 | (-) 35176 | 0.004092 | | 7 2 1 2 | 16 2 2 1 | 32 83 | (+) 36400 | -0.003594 | | 7 2 1 2 | 1 2 3 1 | 33 83 | (+) 36401 | 0.003695 | | 7 2 1 2 | 2 2 3 1 | 34 83 | (+) 36402 | 0.004383 | | 7 2 1 2 | 3 2 3 1 | 35 83 | (+) 36403 | 0.003929 | | 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | 0.004681 | | 7 2 1 2 | 15 3 2 1 | 31 84 | (+) 36513 | -0.004759 | | 7 2 1 2 | 16 3 2 1 | 32 84 | (+) 36514 | -0.006890 | | 7 2 1 2 | 2 3 3 1 | 34 84 | (-) 36516 | 0.004676 | | 7 2 1 2 | 3 3 3 1 | 35 84 | (+) 36517 | -0.004312 | | 7 2 1 2 | 2 4 1 1 | 2 85 | (+) 36598 | 0.007805 | | 7 2 1 2 | 3 4 1 1 | 3 85 | (+) 36599 | 0.004727 | | 7 2 1 2 | 3 4 1 1 | 3 85 | (-) 36599 | 0.004226 | | 7 2 1 2 | 5 4 1 1 | 5 85 | (+) 36601 | -0.005847 | | 7 2 1 2 | 7 4 1 1 | 7 85 | (+) 36603 | 0.003583 | | 7 2 1 2 | 9 4 2 1 | 25 85 | (+) 36621 | 0.006022 | | 7 2 1 2 | 9 4 2 1 | 25 85 | (-) 36621 | -0.008093 | | 7 2 1 2 | 11 4 2 1 | 27 85 | (-) 36623 | -0.004755 | | 7 2 1 2 | 8 4 3 1 | 40 85 | (-) 36636 | -0.004271 | | 7 2 1 2 | 6 6 2 1 | 22 87 | (-) 36846 | -0.007424 | | 7 2 1 2 | 12 8 3 1 | 44 89 | (-) 37096 | 0.004213 | | 7 2 1 2 | 15 8 3 1 | 47 89 | (-) 37099 | 0.004684 | | 7 2 1 2 | 9 10 1 1 | 9 91 | (+) 37289 | 0.003656 | | 7 2 1 2 | 9 10 1 1 | 9 91 | (-) 37289 | -0.003965 | | 7 2 1 2 | 8 10 2 1 | 24 91 | (-) 37304 | -0.003547 | | 8 2 2 2 | 4 5 1 1 | 52 86 | (+) 36762 | 0.005390 | | 8 2 2 2 | 4 5 1 1 | 52 86 | (-) 36762 | -0.005911 | | 8 2 2 2 | 7 5 1 1 | 55 86 | (+) 36765 | 0.005307 | | 8 2 2 2 | 7 5 1 1 | 55 86 | (-) 36765 | -0.004037 | | 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | 0.006302 | | 5 2 3 2 | 4 2 1 1 | 60 83 | (-) 36428 | 0.008620 | | 5 2 3 2 | 7 2 1 1 | 63 83 | (-) 36431 | 0.006529 | | 5 2 3 2 | 8 2 1 1 | 64 83 | (+) 36432 | 0.004263 | | 5 2 3 2 | 27 4 1 1 | 83 85 | (-) 36679 | -0.006790 | | 5 2 3 2 | 22 5 1 1 | 78 86 | (+) 36788 | 0.005411 | | 5 2 3 2 | 22 5 1 1 | 78 86 | (-) 36788 | -0.006518 | | 5 2 3 2 | 24 5 1 1 | 80 86 | (-) 36790 | -0.003886 | | 5 2 3 2 | 19 7 1 1 | 75 88 | (-) 37013 | -0.004092 | | 5 2 3 2 | 11 10 1 1 | 67 91 | (-) 37347 | -0.003828 | | 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.008627 | | 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.007706 | | 3 2 5 2 | 4 2 1 1 | 88 83 | (+) 36456 | -0.004050 | | 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.012122 | | 3 2 5 2 | 3 2 2 1 | 102 83 | (-) 36470 | -0.004798 | | 3 2 5 2 | 4 2 2 1 | 103 83 | (-) 36471 | 0.004651 | | 3 2 5 2 | 4 3 1 1 | 88 84 | (-) 36570 | 0.004116 | | 3 2 5 2 | 13 3 2 1 | 112 84 | (+) 36594 | 0.005456 | | 3 2 5 2 | 13 3 2 1 | 112 84 | (-) 36594 | -0.004583 | | 3 2 5 2 | 14 3 2 1 | 113 84 | (+) 36595 | 0.007172 | | 3 2 5 2 | 14 3 2 1 | 113 84 | (-) 36595 | -0.005790 | | 3 2 5 2 | 3 4 1 1 | 87 85 | (+) 36683 | 0.003814 | | 3 2 5 2 | 9 5 1 1 | 93 86 | (-) 36803 | -0.004627 | | 3 2 5 2 | 13 9 1 1 | 97 90 | (-) 37263 | -0.003664 | | 3 2 5 2 | 1 9 2 1 | 100 90 | (-) 37266 | -0.003748 | | 5 5 3 5 | 26 9 1 2 | 82 148 | (-) 43860 | -0.003602 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.003879 | | 8 1 1 2 | 1 19 3 1 | 17 64 | (-) 50611 | -0.003586 | | 8 1 1 2 | 1 21 2 1 | 9 66 | (-) 50747 | 0.008049 | | 7 1 2 2 | 8 20 1 1 | 32 65 | (-) 50698 | 0.003940 | | 6 1 3 2 | 8 18 1 1 | 48 63 | (+) 50570 | -0.005061 | | 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.010946 | | 6 1 3 2 | 2 19 1 1 | 42 64 | (+) 50636 | 0.003818 | | 6 1 3 2 | 2 19 1 1 | 42 64 | (-) 50636 | 0.004181 | | 6 1 3 2 | 3 19 1 1 | 43 64 | (+) 50637 | -0.004141 | | 6 1 3 2 | 16 21 1 1 | 56 66 | (-) 50794 | 0.003767 | | 6 1 3 2 | 9 22 1 1 | 49 67 | (-) 50859 | -0.006881 | | 4 1 5 2 | 6 18 1 1 | 62 63 | (+) 50584 | 0.005825 | | 4 1 5 2 | 7 18 1 1 | 63 63 | (+) 50585 | 0.003544 | | 4 1 5 2 | 8 18 1 1 | 64 63 | (+) 50586 | 0.004045 | | 4 1 5 2 | 8 18 1 1 | 64 63 | (-) 50586 | -0.005111 | | 4 1 5 2 | 2 18 2 1 | 66 63 | (+) 50588 | 0.005486 | | 4 1 5 2 | 3 18 2 1 | 67 63 | (+) 50589 | 0.010188 | | 4 1 5 2 | 5 18 2 1 | 69 63 | (+) 50591 | -0.006266 | | 4 1 5 2 | 7 18 2 1 | 71 63 | (+) 50593 | 0.004176 | | 4 1 5 2 | 8 18 2 1 | 72 63 | (+) 50594 | 0.005395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199233 Printed all double excitations greater than 0.003500 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1975 % Double Excitation Contribution (+/-): 0.5415 % / 1.2610 % ||T1||/||T2|| : 7.3809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | -0.504718 | | 5 3 | 2 1 | 58 | | 0.805431 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 2 1 | 34 67 | (-) 11254 | 0.035357 | | 7 1 3 3 | 12 3 1 1 | 112 56 | (-) 9462 | 0.040559 | | 4 1 5 2 | 6 18 1 1 | 62 63 | (+) 50584 | -0.035488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.198189 Printed all double excitations greater than 0.026852 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49532 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2480559621 6.7499460915 2 0.2746911962 7.4747276789 3 0.7636027076 20.7786866611 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.143920626753612 @@ 8 2 -109.117285392697880 @@ 8 3 -108.628373881269042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6078 % Double Excitation Contribution : 2.3922 % ||T1||/||T2|| : 6.3876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.689828 | | 7 2 | 1 1 | 25 | | -0.689826 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | -0.007180 | | 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | 0.007179 | | 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.013271 | | 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.013415 | | 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | -0.011424 | | 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.013273 | | 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.013415 | | 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | 0.011424 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.010612 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.008348 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.009967 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.008357 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.008391 | | 1 3 5 2 | 4 1 2 1 | 147 25 | 4227 | 0.006425 | | 1 3 5 2 | 19 1 2 1 | 162 25 | 4242 | -0.006425 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.026752 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.019906 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.017315 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.008557 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.008239 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.023014 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.023877 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.017404 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.008684 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.008239 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.008591 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.006491 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.008393 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.023013 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.023876 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.017405 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.008684 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.008239 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.026752 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.019907 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.017315 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.008557 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.008239 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.008589 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.006491 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009966 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.008357 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.010613 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.008348 | | 5 8 1 5 | 5 6 1 1 | 5 60 | 10035 | 0.006275 | | 5 8 1 5 | 20 6 1 1 | 20 60 | 10050 | -0.006275 | | 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.007394 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.018296 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.011209 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.018297 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.011210 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.007772 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.010156 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.007467 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.007468 | | 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | -0.007840 | | 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | 0.007840 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.018147 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.018147 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.012773 | | 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.012773 | | 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.007395 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.018297 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.011210 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.018297 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.011210 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.007467 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.007770 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.010156 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.007467 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.018148 | | 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | 0.007840 | | 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | 0.007840 | | 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.012773 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.012773 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.018147 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.008392 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.008239 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.010273 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.006885 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.010919 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.006876 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.006744 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.008590 | | 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | -0.006491 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.006295 | | 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.006601 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.009982 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.008239 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007088 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.008392 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.009982 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.008239 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.006745 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.008590 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.008239 | | 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | -0.006491 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.006294 | | 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.006600 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.010917 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.006876 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007087 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.010271 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.006885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.197593 Printed all double excitations greater than 0.006187 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1466 % Double Excitation Contribution : 2.8534 % ||T1||/||T2|| : 5.8348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.689881 | | 7 2 | 1 1 | 25 | | 0.689882 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.040315 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.040314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197126 Printed all double excitations greater than 0.033784 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5238 % Double Excitation Contribution : 5.4762 % ||T1||/||T2|| : 4.1546 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 | 42 | | 0.677750 | | 7 2 | 2 1 | 26 | | 0.677823 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.059695 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.069518 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.069528 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.059684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.194447 Printed all double excitations greater than 0.046803 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 98992 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2085352617 5.6745331279 2 0.2458357094 6.6895299409 3 0.7594482647 20.6656385175 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.183441327180105 @@ 8 2 -109.146140879503633 @@ 8 3 -108.632528324230037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3269 % Double Excitation Contribution (+/-): 0.1648 % / 0.5083 % ||T1||/||T2|| : 12.1480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.693164 | | 7 2 | 1 1 | 25 | | 0.693151 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.003471 | | 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.003471 | | 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.006634 | | 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.006550 | | 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.005737 | | 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.006634 | | 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.006550 | | 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.005737 | | 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | -0.003961 | | 5 3 1 2 | 27 12 1 1 | 27 36 | (-) 5977 | -0.003373 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005175 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004234 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.011222 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.009163 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.007860 | | 1 3 5 2 | 12 11 1 1 | 128 35 | (-) 5908 | -0.003615 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.013446 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.010630 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.009081 | | 1 3 5 2 | 27 11 1 1 | 143 35 | (-) 5923 | -0.004502 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.010854 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.013443 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.007707 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.010630 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007546 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.009081 | | 5 2 1 3 | 2 3 3 1 | 58 42 | (-) 7028 | -0.004501 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.011224 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.009164 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.007861 | | 5 2 1 3 | 17 3 3 1 | 73 42 | (-) 7043 | -0.003615 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005175 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004234 | | 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | -0.003961 | | 1 2 5 3 | 26 3 1 1 | 142 42 | (-) 7112 | -0.003373 | | 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.003611 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008562 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005422 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.003724 | | 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.003591 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003703 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.004898 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.003290 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.008137 | | 6 4 1 2 | 15 4 3 1 | 47 49 | (+) 17419 | -0.005365 | | 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.007442 | | 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.004371 | | 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | -0.005044 | | 5 4 2 2 | 2 4 1 1 | 50 49 | (+) 17422 | 0.003514 | | 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.003844 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003319 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.003921 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.005549 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004560 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.008374 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006171 | | 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.003611 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.003724 | | 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.003591 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008562 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005422 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.003290 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003702 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.004898 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.008374 | | 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.004371 | | 7 1 1 2 | 15 12 2 1 | 31 57 | (+) 31083 | -0.005365 | | 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.007442 | | 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | -0.005045 | | 7 1 1 2 | 2 12 3 1 | 34 57 | (+) 31086 | 0.003515 | | 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.003844 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003319 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006170 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.008137 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.003921 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.005549 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004560 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004720 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.004131 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.004080 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.003653 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.005199 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.003329 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.003334 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.004219 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.003591 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.003375 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003336 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004720 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.004132 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.003589 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.003376 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.003334 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.004219 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.010855 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.007707 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007546 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.004080 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.005200 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.003329 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003336 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.003653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.199326 Printed all double excitations greater than 0.003282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1192 % Double Excitation Contribution (+/-): 0.1993 % / 0.6815 % ||T1||/||T2|| : 10.6083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | -0.695009 | | 7 2 | 1 1 | 25 | | 0.695017 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.020049 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.020049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199117 Printed all double excitations greater than 0.018770 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4477 % Double Excitation Contribution (+/-): 0.3537 % / 1.1986 % ||T1||/||T2|| : 7.9637 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 | 42 | | 0.687868 | | 7 2 | 2 1 | 26 | | 0.687847 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.025833 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.030678 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.030680 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.025831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198442 Printed all double excitations greater than 0.024918 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 167 Number of t2 amplitudes : 59442 Total number of amplitudes in ccsd : 59609 Iter. 1: Coupled cluster RSTAR energy : -109.3919765888978759 Iter. 1: Coupled cluster CCSD energy : -109.2447901459592998 Iter. 2: Coupled cluster CCSD energy : -109.2969432458104677 Iter. 3: Coupled cluster CCSD energy : -109.3015067798098556 Iter. 4: Coupled cluster CCSD energy : -109.3055033343638911 Iter. 5: Coupled cluster CCSD energy : -109.3065299045662044 Iter. 6: Coupled cluster CCSD energy : -109.3067472196735253 Iter. 7: Coupled cluster CCSD energy : -109.3068127051783165 Iter. 8: Coupled cluster CCSD energy : -109.3068310482048844 Iter. 9: Coupled cluster CCSD energy : -109.3068313164230858 Iter. 10: Coupled cluster CCSD energy : -109.3068317228366055 Iter. 11: Coupled cluster CCSD energy : -109.3068316937215769 Iter. 12: Coupled cluster CCSD energy : -109.3068318339674789 Iter. 13: Coupled cluster CCSD energy : -109.3068317682921133 Iter. 14: Coupled cluster CCSD energy : -109.3068318221372550 Iter. 15: Coupled cluster CCSD energy : -109.3068318167606492 CCSD energy converged to within 0.10D-07 is -109.306831816761 Final 2-norm of the CC vector function: 7.17282749D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.7694569189 Total RSTAR energy: -109.3919765889 Total CCSD energy: -109.3068318168 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59609 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3963710949 10.7858061540 2 0.5289402548 14.3931964982 3 0.5371127082 14.6155802657 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.910460721825501 @@ 1 2 -108.777891561932520 @@ 1 3 -108.769719108604377 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6962 % Double Excitation Contribution : 98.3038 % ||T1||/||T2|| : 0.1314 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 | 82 | | -0.077315 | | 2 2 | 2 1 | 83 | | -0.027237 | | 3 3 | 1 1 | 97 | | -0.077315 | | 3 3 | 2 1 | 98 | | -0.027237 | | 5 5 | 1 2 | 140 | | 0.032400 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.379912 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.379912 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.752632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9325 Printed all single excitations greater than 0.026048 Printed all double excitations greater than 0.198297 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.0259 % Double Excitation Contribution : 70.9741 % ||T1||/||T2|| : 0.6395 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 | 82 | | -0.364802 | | 3 3 | 1 1 | 97 | | 0.364802 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.503480 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.503480 | | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.185815 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.185815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9177 Printed all single excitations greater than 0.107751 Printed all double excitations greater than 0.168492 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6609 % Double Excitation Contribution : 98.3391 % ||T1||/||T2|| : 0.1300 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 | 82 | | -0.086279 | | 3 3 | 1 1 | 97 | | 0.086279 | +-----------------------------------------------------------------------------+ | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.641040 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.641040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9147 Printed all single excitations greater than 0.025776 Printed all double excitations greater than 0.198332 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 119051 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3950074086 10.7486983620 2 0.5327543202 14.4969824969 3 0.5698984239 15.5077249743 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.911824408130144 @@ 1 2 -108.774077496546070 @@ 1 3 -108.736933392827964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5138 % Double Excitation Contribution (+/-): 0.0808 % / 99.4054 % ||T1||/||T2|| : 0.0719 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 | 82 | | -0.045766 | | 3 3 | 1 1 | 97 | | 0.045766 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.964817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.014337 Printed all double excitations greater than 0.199485 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3671 % Double Excitation Contribution (+/-): 0.3478 % / 1.2851 % ||T1||/||T2|| : 7.7614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.962297 | +-----------------------------------------------------------------------------+ | 1 5 5 1 | 1 2 2 3 | 144 58 | (-) 39523 | -0.028078 | | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.041972 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.041972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.198360 Printed all double excitations greater than 0.025557 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.8941 % Double Excitation Contribution (+/-): 3.0126 % / 36.0933 % ||T1||/||T2|| : 1.2479 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 | 82 | | 0.538390 | | 3 3 | 1 1 | 97 | | -0.538390 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 101 85 | (-) 34304 | 0.570517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.156069 Printed all double excitations greater than 0.125069 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4243634672 11.5475173500 2 0.5459307725 14.8555320012 3 0.5530721169 15.0498578688 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.882468349585665 @@ 2 2 -108.760901044309747 @@ 2 3 -108.753759699859245 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.5025 % Double Excitation Contribution : 42.4975 % ||T1||/||T2|| : 1.1632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.739425 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.484264 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.174277 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.309478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.151661 Printed all double excitations greater than 0.130380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9968 % Double Excitation Contribution : 6.0032 % ||T1||/||T2|| : 3.9570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.960895 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.060356 | | 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.054178 | | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.051181 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.107370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.193904 Printed all double excitations greater than 0.049003 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.0421 % Double Excitation Contribution : 63.9579 % ||T1||/||T2|| : 0.7507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.581070 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.337588 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.306780 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.575609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9365 Printed all single excitations greater than 0.120070 Printed all double excitations greater than 0.159947 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3758468535 10.2273131353 2 0.4562313374 12.4146862110 3 0.5170300916 14.0691044704 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.930984963236952 @@ 2 2 -108.850600479345985 @@ 2 3 -108.789801725170420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9790 % Double Excitation Contribution (+/-): 0.1372 % / 3.8838 % ||T1||/||T2|| : 4.8856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.960777 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 10 21 2 2 | 26 49 | (-) 32042 | -0.041834 | | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.047740 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.116515 | | 2 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | -0.045636 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.085773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.195938 Printed all double excitations greater than 0.040105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1065 % Double Excitation Contribution (+/-): 11.8670 % / 82.0265 % ||T1||/||T2|| : 0.2550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.091279 | | 2 1 | 1 3 | 31 | | 0.199543 | | 2 1 | 2 3 | 32 | | 0.051846 | | 2 1 | 3 3 | 33 | | 0.051981 | | 6 5 | 1 2 | 97 | | 0.060850 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.596874 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.329537 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.628554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.049423 Printed all double excitations greater than 0.193797 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.2245 % Double Excitation Contribution (+/-): 34.3335 % / 44.4420 % ||T1||/||T2|| : 0.5191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.313631 | | 6 5 | 1 2 | 97 | | 0.315667 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.566455 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.501356 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.387957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.092140 Printed all double excitations greater than 0.177511 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4243634672 11.5475173500 2 0.5459307725 14.8555320012 3 0.5530721169 15.0498578688 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.882468349585665 @@ 3 2 -108.760901044309762 @@ 3 3 -108.753759699859245 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.5025 % Double Excitation Contribution : 42.4975 % ||T1||/||T2|| : 1.1632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.739425 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.174277 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.484264 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.309478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.151661 Printed all double excitations greater than 0.130380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9968 % Double Excitation Contribution : 6.0032 % ||T1||/||T2|| : 3.9570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.960895 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.060356 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.051181 | | 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.054178 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.107370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.193904 Printed all double excitations greater than 0.049003 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.0421 % Double Excitation Contribution : 63.9579 % ||T1||/||T2|| : 0.7507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.581070 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.337588 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.575609 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.306780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9365 Printed all single excitations greater than 0.120070 Printed all double excitations greater than 0.159947 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3758468535 10.2273131353 2 0.4562313374 12.4146862110 3 0.5170300916 14.0691044704 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.930984963236952 @@ 3 2 -108.850600479345985 @@ 3 3 -108.789801725170420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9790 % Double Excitation Contribution (+/-): 0.1372 % / 3.8838 % ||T1||/||T2|| : 4.8856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.960777 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 10 21 2 2 | 26 49 | (-) 32042 | -0.041834 | | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.116515 | | 5 5 3 1 | 13 25 1 1 | 69 25 | (-) 29349 | -0.045636 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.047740 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.085773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.195938 Printed all double excitations greater than 0.040105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1065 % Double Excitation Contribution (+/-): 11.8670 % / 82.0265 % ||T1||/||T2|| : 0.2550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | -0.091279 | | 3 1 | 1 3 | 31 | | 0.199543 | | 3 1 | 2 3 | 32 | | 0.051846 | | 3 1 | 3 3 | 33 | | 0.051981 | | 7 5 | 1 2 | 97 | | 0.060850 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.596874 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.329537 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.628554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.049423 Printed all double excitations greater than 0.193797 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.2245 % Double Excitation Contribution (+/-): 34.3335 % / 44.4420 % ||T1||/||T2|| : 0.5191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | -0.313631 | | 7 5 | 1 2 | 97 | | 0.315667 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.501356 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.566455 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.387957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.092140 Printed all double excitations greater than 0.177511 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49540 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4567932639 12.4299770092 2 0.5289403539 14.3931991944 3 0.5371124533 14.6155733303 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.850038552835983 @@ 4 2 -108.777891462852139 @@ 4 3 -108.769719363475403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0318 % Double Excitation Contribution : 99.9682 % ||T1||/||T2|| : 0.0178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 44 | | 0.012027 | | 2 3 | 11 1 | 50 | | 0.003634 | | 3 2 | 5 1 | 29 | | -0.012026 | | 3 2 | 11 1 | 35 | | -0.003633 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.486790 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.486785 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.486785 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.486790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.003565 Printed all double excitations greater than 0.199968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.2071 % Double Excitation Contribution : 81.7929 % ||T1||/||T2|| : 0.4718 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.288925 | | 3 2 | 1 1 | 25 | | -0.288925 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.545927 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.251588 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.545927 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.251588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.085340 Printed all double excitations greater than 0.180879 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8740 % Double Excitation Contribution : 99.1260 % ||T1||/||T2|| : 0.0939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.062588 | | 3 2 | 1 1 | 25 | | -0.062588 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.333219 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.597195 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.333219 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.597195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.018698 Printed all double excitations greater than 0.199124 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 99010 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3950074281 10.7486988906 2 0.4537016097 12.3458488183 3 0.5504847601 14.9794523099 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.911824388704119 @@ 4 2 -108.853130207058996 @@ 4 3 -108.756347056621124 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5138 % Double Excitation Contribution (+/-): 0.0807 % / 99.4054 % ||T1||/||T2|| : 0.0719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.045764 | | 3 2 | 1 1 | 25 | | -0.045764 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.488489 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.476329 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.488489 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.476329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.014336 Printed all double excitations greater than 0.199486 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5186 % Double Excitation Contribution (+/-): 0.1959 % / 97.2855 % ||T1||/||T2|| : 0.1607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.106224 | | 3 2 | 1 1 | 25 | | 0.106224 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.497634 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.458963 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.497634 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.458963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.031740 Printed all double excitations greater than 0.197465 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.5362 % Double Excitation Contribution (+/-): 3.3128 % / 53.1510 % ||T1||/||T2|| : 0.8781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.449146 | | 3 2 | 1 1 | 25 | | -0.449145 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.235098 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.300282 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.349503 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.300282 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.349503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.131964 Printed all double excitations greater than 0.150285 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59136 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2235394424 6.0828176519 2 0.3813746464 10.3777320299 3 0.5596998202 15.2302068487 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.083292374409297 @@ 5 2 -108.925457170404997 @@ 5 3 -108.747131996598199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6463 % Double Excitation Contribution : 4.3537 % ||T1||/||T2|| : 4.6871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | -0.683334 | | 7 3 | 1 1 | 101 | | 0.683334 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 1 3 1 1 | 1 84 | 14111 | -0.046608 | | 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | -0.051840 | | 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | 0.051840 | | 1 3 5 3 | 22 3 1 1 | 138 99 | 16798 | 0.046608 | | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.044358 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.053625 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.044358 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.053625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195598 Printed all double excitations greater than 0.041731 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9308 % Double Excitation Contribution : 4.0692 % ||T1||/||T2|| : 4.8554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | -0.397643 | | 5 1 | 2 3 | 58 | | -0.406073 | | 6 2 | 1 1 | 85 | | 0.544530 | | 7 3 | 1 1 | 101 | | 0.544530 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.048671 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.048671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.195889 Printed all double excitations greater than 0.040344 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2320 % Double Excitation Contribution : 5.7680 % ||T1||/||T2|| : 4.0419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.869944 | | 6 2 | 1 1 | 85 | | 0.236187 | | 7 3 | 1 1 | 101 | | 0.236187 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.056048 | | 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | 0.065703 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.073898 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.073898 | | 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.048836 | | 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.048836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.194146 Printed all double excitations greater than 0.048033 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118102 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0986690898 2.6849225124 2 0.1550702351 4.2196757477 3 0.4383807267 11.9289463851 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.208162726954569 @@ 5 2 -109.151761581630012 @@ 5 3 -108.868451090038349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4034 % Double Excitation Contribution (+/-): 0.1730 % / 0.4236 % ||T1||/||T2|| : 12.9076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.689305 | | 7 3 | 1 1 | 101 | | 0.689305 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003453 | | 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003100 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005644 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.005867 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.005044 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005644 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.005867 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.005044 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003453 | | 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003100 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.003726 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.005174 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.003199 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.003373 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003839 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003380 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.007635 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003455 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.003373 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003839 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003380 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.003455 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003502 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.007506 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.005174 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.009567 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.006242 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.003199 | | 1 3 5 3 | 9 3 1 1 | 125 99 | (+) 16785 | -0.003736 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.007635 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003726 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.006718 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.004967 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003115 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003115 | | 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.004047 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010094 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004332 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003946 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006027 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010094 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006027 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.005044 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003359 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004163 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003134 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003701 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.005897 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003634 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003508 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.005044 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003554 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003359 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.011109 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003496 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.003865 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.006228 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.003565 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.004108 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.006405 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.004141 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010327 | | 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006941 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006599 | | 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003202 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003835 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003611 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010327 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006941 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003434 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003643 | | 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.004047 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010094 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006027 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010094 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004332 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.003946 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006027 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004163 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003134 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.003701 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.005897 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.005044 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003359 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003634 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003508 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.005044 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003554 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003359 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010327 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006941 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.003565 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.003865 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.006228 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.004108 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006599 | | 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003202 | | 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003835 | | 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.003611 | | 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006941 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.011109 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003496 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.006405 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.004141 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010327 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003434 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003643 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.007506 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.009567 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.006242 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (+) 56754 | 0.003736 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.006718 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.004967 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.199402 Printed all double excitations greater than 0.003090 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.2197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3117 % Double Excitation Contribution (+/-): 0.0957 % / 0.5925 % ||T1||/||T2|| : 12.0123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.692640 | | 7 3 | 1 1 | 101 | | -0.692640 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003333 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005863 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.005849 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.005127 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.005863 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.005849 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.005127 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003333 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.014354 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.014378 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.010120 | | 5 2 1 2 | 18 3 1 1 | 18 84 | (-) 14128 | 0.005671 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.003518 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009698 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006657 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003729 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004729 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003691 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003838 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.003956 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.006949 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003371 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.003518 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003729 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.003371 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004729 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003838 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.003956 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.014354 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.014378 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.010120 | | 1 3 5 3 | 9 3 1 1 | 125 99 | (-) 16785 | -0.005671 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.006949 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009698 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006657 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003691 | | 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.004132 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010313 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004397 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004014 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006072 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.003542 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003822 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003345 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003604 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.005708 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003948 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003439 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004625 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003547 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.011528 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003526 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.006085 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.003571 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.003643 | | 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | -0.003456 | | 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | -0.004656 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.006686 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.004321 | | 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | 0.003337 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010237 | | 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006879 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003462 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003624 | | 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | 0.004132 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.003542 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.010313 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.004397 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004014 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006072 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.003822 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003345 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003604 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.005708 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.003948 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003439 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.004625 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003547 | | 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003462 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.003571 | | 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | 0.003456 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.006085 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003643 | | 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | 0.004656 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | 0.003337 | | 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.006879 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.011528 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003526 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.006686 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.004321 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.010237 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003624 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004889 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005308 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.006460 | | 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | 0.005671 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004547 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.005823 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004115 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004889 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005308 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.006460 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | -0.005671 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004547 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.005823 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.199311 Printed all double excitations greater than 0.003318 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6158 % Double Excitation Contribution (+/-): 0.2364 % / 1.1478 % ||T1||/||T2|| : 8.4405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.785131 | | 5 1 | 2 3 | 58 | | 0.548737 | | 5 1 | 3 3 | 59 | | 0.240384 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.031724 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.031724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198611 Printed all double excitations greater than 0.023531 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2230639227 6.0698781038 2 0.4843326416 13.1793615959 3 0.6449566736 17.5501638432 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.083767894068529 @@ 6 2 -108.822499175165945 @@ 6 3 -108.661875143192489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4555 % Double Excitation Contribution : 5.5445 % ||T1||/||T2|| : 4.1275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.958791 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.060553 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.076296 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.127015 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.048570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.194376 Printed all double excitations greater than 0.047094 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7376 % Double Excitation Contribution : 4.2624 % ||T1||/||T2|| : 4.7393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.830056 | | 5 2 | 2 1 | 50 | | 0.455561 | | 5 2 | 3 1 | 51 | | 0.220047 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.067858 | | 6 3 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.044674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195691 Printed all double excitations greater than 0.041291 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1838 % Double Excitation Contribution : 6.8162 % ||T1||/||T2|| : 3.6974 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | -0.468923 | | 5 2 | 2 1 | 50 | | 0.829321 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 26 22 1 1 | 26 67 | 11246 | 0.064718 | | 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | 0.132419 | | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | 0.054732 | | 8 3 1 1 | 6 9 1 3 | 6 39 | 48800 | 0.057341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.193064 Printed all double excitations greater than 0.052216 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1798148523 4.8930110330 2 0.4397369723 11.9658517038 3 0.6357683924 17.3001379938 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.127016964447392 @@ 6 2 -108.867094844487582 @@ 6 3 -108.671063424374566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7371 % Double Excitation Contribution (+/-): 0.2104 % / 1.0525 % ||T1||/||T2|| : 8.8423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.977537 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.024104 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.045278 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.030255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198733 Printed all double excitations greater than 0.022475 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0317 % Double Excitation Contribution (+/-): 0.1434 % / 0.8248 % ||T1||/||T2|| : 10.1133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.792721 | | 5 2 | 2 1 | 50 | | 0.525028 | | 5 2 | 3 1 | 51 | | 0.258978 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.026979 | | 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.022281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.199029 Printed all double excitations greater than 0.019680 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1693 % Double Excitation Contribution (+/-): 0.2492 % / 1.5815 % ||T1||/||T2|| : 7.3228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | -0.556835 | | 5 2 | 2 1 | 50 | | 0.787918 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 26 22 1 1 | 26 67 | (-) 11246 | 0.039263 | | 7 1 3 2 | 4 11 1 1 | 104 56 | (-) 9454 | 0.038481 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.034804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.198161 Printed all double excitations greater than 0.027061 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2230639227 6.0698781038 2 0.4843326416 13.1793615959 3 0.6449566736 17.5501638432 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.083767894068515 @@ 7 2 -108.822499175165945 @@ 7 3 -108.661875143192503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4555 % Double Excitation Contribution : 5.5445 % ||T1||/||T2|| : 4.1275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.958791 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.060553 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.127015 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.076296 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.048570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.194376 Printed all double excitations greater than 0.047094 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7376 % Double Excitation Contribution : 4.2624 % ||T1||/||T2|| : 4.7393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.830056 | | 5 3 | 2 1 | 58 | | 0.455561 | | 5 3 | 3 1 | 59 | | 0.220047 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.067858 | | 6 1 3 2 | 1 19 1 1 | 41 64 | 50635 | 0.044674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195691 Printed all double excitations greater than 0.041291 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1838 % Double Excitation Contribution : 6.8162 % ||T1||/||T2|| : 3.6974 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | -0.468923 | | 5 3 | 2 1 | 58 | | 0.829321 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | 0.132419 | | 7 1 3 3 | 12 3 1 1 | 112 56 | 9462 | 0.064718 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | 0.054732 | | 4 1 5 2 | 6 18 1 1 | 62 63 | 50584 | 0.057341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.193064 Printed all double excitations greater than 0.052216 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1798148523 4.8930110330 2 0.4397369723 11.9658517038 3 0.6357683924 17.3001379938 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.127016964447392 @@ 7 2 -108.867094844487582 @@ 7 3 -108.671063424374580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7371 % Double Excitation Contribution (+/-): 0.2104 % / 1.0525 % ||T1||/||T2|| : 8.8423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.977537 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.024104 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.030255 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.045278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198733 Printed all double excitations greater than 0.022475 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0317 % Double Excitation Contribution (+/-): 0.1434 % / 0.8248 % ||T1||/||T2|| : 10.1133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.792721 | | 5 3 | 2 1 | 58 | | 0.525028 | | 5 3 | 3 1 | 59 | | 0.258978 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.026979 | | 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.022281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.199029 Printed all double excitations greater than 0.019680 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1693 % Double Excitation Contribution (+/-): 0.2492 % / 1.5815 % ||T1||/||T2|| : 7.3228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | -0.556835 | | 5 3 | 2 1 | 58 | | 0.787918 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 2 1 | 34 67 | (-) 11254 | 0.038481 | | 7 1 3 3 | 12 3 1 1 | 112 56 | (-) 9462 | 0.039263 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.034804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.198161 Printed all double excitations greater than 0.027061 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49532 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2020808296 5.4988990965 2 0.2235396668 6.0828237594 3 0.7278061485 19.8046127369 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.104750987131652 @@ 8 2 -109.083292149963000 @@ 8 3 -108.579025668270376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9572 % Double Excitation Contribution : 3.0428 % ||T1||/||T2|| : 5.6448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.686818 | | 7 2 | 1 1 | 25 | | -0.686819 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.010605 | | 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.011124 | | 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | -0.009543 | | 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.010605 | | 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.011124 | | 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | 0.009543 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.012268 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007977 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.010124 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007800 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.010769 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.030007 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.017571 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.016316 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.007823 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010890 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.023020 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.023163 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.016786 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.008245 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010890 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.011809 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008288 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.010769 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.023020 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.023163 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.016786 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.008245 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010890 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.030007 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.017572 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.016316 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.007823 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010890 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.011809 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008288 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.010124 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007800 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.012269 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007977 | | 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.008250 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.020353 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.011951 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.020353 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.011951 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.006980 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.007469 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.011267 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.009658 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.009658 | | 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.007051 | | 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.007051 | | 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | -0.009583 | | 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | 0.009583 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.020981 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.020981 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013974 | | 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.013974 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.007707 | | 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.008250 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.020353 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.011951 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.020353 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.011951 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.009658 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.006980 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.007469 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.011267 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.009658 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.020981 | | 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | 0.009583 | | 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.007051 | | 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.007051 | | 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | 0.009583 | | 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.013974 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013974 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.020981 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.007707 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.010769 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.018840 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.015020 | | 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | -0.010960 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010890 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.012768 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008492 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.014912 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008669 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011809 | | 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | -0.008288 | | 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.006985 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.011853 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.020611 | | 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | -0.011430 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.007043 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010890 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007536 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.010769 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.011853 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.020611 | | 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | 0.011430 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.007043 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010890 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011809 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.018840 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.015020 | | 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | 0.010960 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010890 | | 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | -0.008288 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.014912 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008669 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007536 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.012768 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008492 | | 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.006985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196934 Printed all double excitations greater than 0.006977 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6463 % Double Excitation Contribution : 4.3537 % ||T1||/||T2|| : 4.6871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.683333 | | 7 2 | 1 1 | 25 | | 0.683333 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.044358 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.053626 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.044358 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.053626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.195598 Printed all double excitations greater than 0.041731 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1314 % Double Excitation Contribution : 10.8686 % ||T1||/||T2|| : 2.8637 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 | 42 | | 0.656034 | | 7 2 | 2 1 | 26 | | 0.656083 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.082566 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.090968 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.090972 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.082560 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.108830 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.082186 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.082182 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.108825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.188819 Printed all double excitations greater than 0.065935 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 98992 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1550696107 4.2196587568 2 0.1918687830 5.2210151714 3 0.7267271016 19.7752503782 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.151762206032686 @@ 8 2 -109.114963033787632 @@ 8 3 -108.580104715132734 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3117 % Double Excitation Contribution (+/-): 0.0957 % / 0.5926 % ||T1||/||T2|| : 12.0121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.692638 | | 7 2 | 1 1 | 25 | | 0.692638 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | -0.003333 | | 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.005863 | | 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.005849 | | 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.005128 | | 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | -0.003333 | | 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.005863 | | 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.005849 | | 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.005128 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005522 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003903 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.008008 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.007190 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.005423 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.013300 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008920 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.007912 | | 1 3 5 2 | 27 11 1 1 | 143 35 | (-) 5923 | -0.003860 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.013300 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008920 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.007912 | | 5 2 1 3 | 2 3 3 1 | 58 42 | (-) 7028 | -0.003860 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.008008 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.007190 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.005423 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005522 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003903 | | 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.004133 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010314 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006072 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003542 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.004397 | | 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.004014 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003821 | | 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003345 | | 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.003604 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.005709 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.004625 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003949 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003437 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003547 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.011526 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003526 | | 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.006085 | | 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.003571 | | 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003456 | | 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | -0.003643 | | 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.004656 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003462 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.006684 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.004321 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004547 | | 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003337 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010237 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006879 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003624 | | 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.004133 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003542 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.004397 | | 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.004014 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010314 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006072 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.004625 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003821 | | 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003345 | | 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.003604 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.005709 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003949 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003437 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003547 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010237 | | 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.003571 | | 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.006085 | | 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | -0.003643 | | 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.004656 | | 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003456 | | 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003337 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003462 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006879 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.011526 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003526 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.006684 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.004321 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004547 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003624 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004889 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005308 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | -0.007511 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.005983 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.004447 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005671 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.003832 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.006791 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004032 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.003519 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005824 | | 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004115 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.003372 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006663 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003728 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004889 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005308 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006663 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.003519 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005824 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | -0.007511 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.005983 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.004447 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005671 | | 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004115 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.003372 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.006791 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004032 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003728 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.003832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.199311 Printed all double excitations greater than 0.003318 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9086 % Double Excitation Contribution (+/-): 0.1141 % / 0.9772 % ||T1||/||T2|| : 9.5198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | -0.693422 | | 7 2 | 1 1 | 25 | | 0.693422 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.022011 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.026811 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.022011 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.026811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198906 Printed all double excitations greater than 0.020894 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2750 % Double Excitation Contribution (+/-): 0.2676 % / 2.4574 % ||T1||/||T2|| : 5.9747 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 | 42 | | 0.681790 | | 7 2 | 2 1 | 26 | | 0.681782 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.047751 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.047750 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | -0.034204 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | -0.034204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.197256 Printed all double excitations greater than 0.033015 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 167 Number of t2 amplitudes : 59442 Total number of amplitudes in ccsd : 59609 Iter. 1: Coupled cluster RSTAR energy : -109.3068318167606492 Iter. 1: Coupled cluster CC3 energy : -109.3594909927358572 Iter. 2: Coupled cluster CC3 energy : -109.3472646968840536 Iter. 3: Coupled cluster CC3 energy : -109.3490552149187494 Iter. 4: Coupled cluster CC3 energy : -109.3494965535688266 Iter. 5: Coupled cluster CC3 energy : -109.3497297019154502 Iter. 6: Coupled cluster CC3 energy : -109.3498342411745341 Iter. 7: Coupled cluster CC3 energy : -109.3498710894279782 Iter. 8: Coupled cluster CC3 energy : -109.3498770597914245 Iter. 9: Coupled cluster CC3 energy : -109.3498787982225195 Iter. 10: Coupled cluster CC3 energy : -109.3498784912226824 Iter. 11: Coupled cluster CC3 energy : -109.3498790472231263 Iter. 12: Coupled cluster CC3 energy : -109.3498791010388658 Iter. 13: Coupled cluster CC3 energy : -109.3498791899873197 Iter. 14: Coupled cluster CC3 energy : -109.3498792047350037 Iter. 15: Coupled cluster CC3 energy : -109.3498792188511857 Iter. 16: Coupled cluster CC3 energy : -109.3498792190582378 CC3 energy converged to within 0.10D-07 is -109.349879219058 Final 2-norm of the CC vector function: 1.33221969D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.7694569189 Total RSTAR energy: -109.3068318168 Total CC3 energy: -109.3498792191 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59609 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.537113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3060041483 8.3267964486 2 0.4354840650 11.8501242088 3 0.4508758535 12.2689560809 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -109.043875070782505 @@ 1 2 -108.914395154103843 @@ 1 3 -108.899003365545710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0097 % Double Excitation Contribution : 98.9903 % ||T1||/||T2|| : 0.1010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.026761 | | 2 2 | 1 1 | 82 | | -0.058956 | | 2 2 | 2 1 | 83 | | -0.021939 | | 3 3 | 1 1 | 97 | | -0.058956 | | 3 3 | 2 1 | 98 | | -0.021939 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.373481 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.373481 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.758082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9286 Printed all single excitations greater than 0.020097 Printed all double excitations greater than 0.198988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2853 % Double Excitation Contribution : 99.7147 % ||T1||/||T2|| : 0.0535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | -0.015606 | | 2 2 | 1 1 | 82 | | -0.030061 | | 2 2 | 2 1 | 83 | | -0.012193 | | 3 3 | 1 1 | 97 | | 0.030061 | | 3 3 | 2 1 | 98 | | 0.012193 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | 0.209888 | | 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | -0.209888 | | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.607267 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.607267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9099 Printed all single excitations greater than 0.010682 Printed all double excitations greater than 0.199715 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.3537 % Double Excitation Contribution : 91.6463 % ||T1||/||T2|| : 0.3019 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 | 82 | | -0.188457 | | 2 2 | 2 1 | 83 | | -0.058312 | | 3 3 | 1 1 | 97 | | 0.188457 | | 3 3 | 2 1 | 98 | | 0.058312 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.507486 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.507486 | | 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | 0.215740 | | 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | -0.215740 | | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.293294 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.293294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9263 Printed all single excitations greater than 0.057805 Printed all double excitations greater than 0.191464 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= 0.450876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308846 8.404124 2 0.439114 11.948887 3 0.453553 12.341817 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= 0.453553 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308763 8.401873 2 0.439007 11.946001 3 0.453477 12.339733 Converged root to diff. 0.000077 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.896402362204910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0253 % Double Excitation Contribution : 98.9747 % ||T1||/||T2|| : 0.1018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.026420 | | 2 2 | 1 1 | 82 | | -0.059483 | | 2 2 | 2 1 | 83 | | -0.022116 | | 3 3 | 1 1 | 97 | | -0.059483 | | 3 3 | 2 1 | 98 | | -0.022116 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.373612 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.373612 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.757766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9285 Printed all single excitations greater than 0.020251 Printed all double excitations greater than 0.198972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2740 % Double Excitation Contribution : 99.7260 % ||T1||/||T2|| : 0.0524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | -0.014893 | | 2 2 | 1 1 | 82 | | -0.029642 | | 2 2 | 2 1 | 83 | | -0.011762 | | 3 3 | 1 1 | 97 | | 0.029642 | | 3 3 | 2 1 | 98 | | 0.011762 | +-----------------------------------------------------------------------------+ | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.613130 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.613130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8684 Printed all single excitations greater than 0.010468 Printed all double excitations greater than 0.199726 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.8836 % Double Excitation Contribution : 91.1164 % ||T1||/||T2|| : 0.3122 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 | 82 | | -0.194747 | | 3 3 | 1 1 | 97 | | 0.194747 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.512518 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.512518 | | 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | 0.211544 | | 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | -0.211544 | | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.282053 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.282053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9219 Printed all single excitations greater than 0.059611 Printed all double excitations greater than 0.190910 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= 0.439007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309224 8.414414 2 0.439591 11.961877 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= 0.439591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309206 8.413928 2 0.439568 11.961264 Converged root to diff. 0.000023 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.910310843727515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0268 % Double Excitation Contribution : 98.9732 % ||T1||/||T2|| : 0.1019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.026395 | | 2 2 | 1 1 | 82 | | -0.059531 | | 2 2 | 2 1 | 83 | | -0.022148 | | 3 3 | 1 1 | 97 | | -0.059531 | | 3 3 | 2 1 | 98 | | -0.022148 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.373628 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.373628 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.757730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9285 Printed all single excitations greater than 0.020266 Printed all double excitations greater than 0.198971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2711 % Double Excitation Contribution : 99.7289 % ||T1||/||T2|| : 0.0521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | -0.014801 | | 2 2 | 1 1 | 82 | | -0.029490 | | 2 2 | 2 1 | 83 | | -0.011684 | | 3 3 | 1 1 | 97 | | 0.029490 | | 3 3 | 2 1 | 98 | | 0.011684 | +-----------------------------------------------------------------------------+ | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.614010 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.614010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8696 Printed all single excitations greater than 0.010414 Printed all double excitations greater than 0.199729 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.309206 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313167 8.521698 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.313167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313058 8.518735 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.313058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313061 8.518818 Converged root to diff. -0.000003 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -109.036818392935828 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0490 % Double Excitation Contribution : 98.9510 % ||T1||/||T2|| : 0.1030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.025970 | | 2 2 | 1 1 | 82 | | -0.060264 | | 2 2 | 2 1 | 83 | | -0.022392 | | 3 3 | 1 1 | 97 | | -0.060264 | | 3 3 | 2 1 | 98 | | -0.022392 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.373857 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.373857 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.757272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9284 Printed all single excitations greater than 0.020485 Printed all double excitations greater than 0.198948 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 119051 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.569898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3073873182 8.3644344158 2 0.4756033500 12.9418254887 3 0.4775542152 12.9949112313 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -109.042491900896991 @@ 1 2 -108.874275869048859 @@ 1 3 -108.872325003841809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3528 % Double Excitation Contribution (+/-): 0.0697 % / 99.5775 % ||T1||/||T2|| : 0.0595 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 | 82 | | -0.037189 | | 3 3 | 1 1 | 97 | | 0.037189 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.964617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.011879 Printed all double excitations greater than 0.199647 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.2606 % Double Excitation Contribution (+/-): 7.8718 % / 80.8676 % ||T1||/||T2|| : 0.3562 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 | 82 | | 0.218091 | | 2 2 | 2 1 | 83 | | 0.069070 | | 3 3 | 1 1 | 97 | | -0.218091 | | 3 3 | 2 1 | 98 | | -0.069070 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 101 85 | (-) 34304 | 0.854131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9133 Printed all single excitations greater than 0.067114 Printed all double excitations greater than 0.188403 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.2192 % Double Excitation Contribution (+/-): 81.8118 % / 11.9690 % ||T1||/||T2|| : 0.2575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.064875 | | 2 2 | 1 1 | 82 | | -0.133592 | | 3 3 | 1 1 | 97 | | -0.133592 | | 5 5 | 1 2 | 140 | | -0.086976 | | 5 5 | 2 2 | 141 | | -0.066695 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.848750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8788 Printed all single excitations greater than 0.049877 Printed all double excitations greater than 0.193681 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= 0.477554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310411 8.446726 2 0.479221 13.040270 3 0.481508 13.102499 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= 0.481508 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310286 8.443302 2 0.479072 13.036211 3 0.481344 13.098025 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= 0.481344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310291 8.443444 2 0.479077 13.036348 3 0.481349 13.098186 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.868529738643716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3550 % Double Excitation Contribution (+/-): 0.0697 % / 99.5753 % ||T1||/||T2|| : 0.0597 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 | 82 | | -0.037314 | | 3 3 | 1 1 | 97 | | 0.037314 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.964509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.011916 Printed all double excitations greater than 0.199645 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.2784 % Double Excitation Contribution (+/-): 7.7546 % / 79.9671 % ||T1||/||T2|| : 0.3741 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 | 82 | | 0.228840 | | 3 3 | 1 1 | 97 | | -0.228840 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 101 85 | (-) 34304 | 0.849328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9089 Printed all single excitations greater than 0.070081 Printed all double excitations greater than 0.187320 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.0541 % Double Excitation Contribution (+/-): 81.1087 % / 11.8372 % ||T1||/||T2|| : 0.2755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.067000 | | 2 2 | 1 1 | 82 | | -0.146420 | | 3 3 | 1 1 | 97 | | -0.146420 | | 5 5 | 1 2 | 140 | | -0.088249 | | 5 5 | 2 2 | 141 | | -0.067242 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.845228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8798 Printed all single excitations greater than 0.053119 Printed all double excitations greater than 0.192817 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= 0.479077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310363 8.445408 2 0.479146 13.038231 Converged root to diff. -0.000069 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.870733022359303 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3550 % Double Excitation Contribution (+/-): 0.0697 % / 99.5753 % ||T1||/||T2|| : 0.0597 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 | 82 | | -0.037317 | | 3 3 | 1 1 | 97 | | 0.037317 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.964509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.011917 Printed all double excitations greater than 0.199645 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.2783 % Double Excitation Contribution (+/-): 7.7546 % / 79.9671 % ||T1||/||T2|| : 0.3741 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 | 82 | | 0.228840 | | 3 3 | 1 1 | 97 | | -0.228840 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 101 85 | (-) 34304 | 0.849328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9089 Printed all single excitations greater than 0.070081 Printed all double excitations greater than 0.187320 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.310363 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315418 8.582972 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.315418 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315275 8.579060 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.315275 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315279 8.579171 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -109.034600458420684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3590 % Double Excitation Contribution (+/-): 0.0696 % / 99.5713 % ||T1||/||T2|| : 0.0600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.037546 | | 3 3 | 1 1 | 97 | | 0.037546 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.964337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.011984 Printed all double excitations greater than 0.199641 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.553072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3536669097 9.6237661612 2 0.4655875149 12.6692807501 3 0.5000989866 13.6083856669 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.996212309394224 @@ 2 2 -108.884291704202710 @@ 2 3 -108.849780232477755 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.5188 % Double Excitation Contribution : 78.4812 % ||T1||/||T2|| : 0.5236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.447378 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.645172 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.212279 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.504616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.092777 Printed all double excitations greater than 0.177179 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.0438 % Double Excitation Contribution : 86.9562 % ||T1||/||T2|| : 0.3873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.075678 | | 6 5 | 1 2 | 97 | | 0.340937 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.303088 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.761629 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.355547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.072232 Printed all double excitations greater than 0.186501 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.5082 % Double Excitation Contribution : 40.4918 % ||T1||/||T2|| : 1.2123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.165974 | | 6 5 | 1 2 | 97 | | 0.736452 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.157947 | | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.243095 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.286265 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.333207 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.196153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.154283 Printed all double excitations greater than 0.127266 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= 0.500099 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355747 9.680376 2 0.467740 12.727855 3 0.501500 13.646499 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= 0.501500 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355686 9.678709 2 0.467690 12.726480 3 0.501482 13.646017 Converged root to diff. 0.000018 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.848397300550346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.0550 % Double Excitation Contribution : 77.9450 % ||T1||/||T2|| : 0.5319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.453018 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.643316 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.211643 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.502042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.093925 Printed all double excitations greater than 0.176573 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.8033 % Double Excitation Contribution : 86.1967 % ||T1||/||T2|| : 0.4002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.077989 | | 6 5 | 1 2 | 97 | | 0.351108 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.293826 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.757253 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.361061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.074306 Printed all double excitations greater than 0.185684 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.0215 % Double Excitation Contribution : 40.9785 % ||T1||/||T2|| : 1.2001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.171176 | | 6 5 | 1 2 | 97 | | 0.732154 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.156459 | | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.254987 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.279364 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.339644 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.194707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9414 Printed all single excitations greater than 0.153651 Printed all double excitations greater than 0.128029 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= 0.467690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.356968 9.713592 2 0.469008 12.762366 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= 0.469008 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.356919 9.712252 2 0.468958 12.760997 Converged root to diff. 0.000050 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.880921198268197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.3925 % Double Excitation Contribution : 77.6075 % ||T1||/||T2|| : 0.5372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.456539 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.642146 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.211339 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.500361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.094641 Printed all double excitations greater than 0.176190 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.3117 % Double Excitation Contribution : 85.6883 % ||T1||/||T2|| : 0.4087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.079194 | | 6 5 | 1 2 | 97 | | 0.357833 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.287982 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.754216 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.364539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.075662 Printed all double excitations greater than 0.185136 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.356919 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.360865 9.819634 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.360865 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.360735 9.816091 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.360735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.360739 9.816211 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.989140093468421 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.4450 % Double Excitation Contribution : 76.5550 % ||T1||/||T2|| : 0.5534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.467351 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.638538 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.210241 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.495116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.096840 Printed all double excitations greater than 0.174991 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.517030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3423952172 9.3170478063 2 0.3540669434 9.6346516329 3 0.4121841634 11.2161016346 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.007484001880329 @@ 2 2 -108.995812275658878 @@ 2 3 -108.937695055692814 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.3600 % Double Excitation Contribution (+/-): 5.6362 % / 65.0038 % ||T1||/||T2|| : 0.6447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | -0.518961 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.441138 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.224824 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.622408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.108370 Printed all double excitations greater than 0.168095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.3347 % Double Excitation Contribution (+/-): 12.3130 % / 27.3523 % ||T1||/||T2|| : 1.2333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.758583 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.350632 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.338045 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.348531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.155351 Printed all double excitations greater than 0.125961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.7611 % Double Excitation Contribution (+/-): 15.6969 % / 15.5420 % ||T1||/||T2|| : 1.4836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.809407 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.111920 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.383553 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.210942 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.264573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.165845 Printed all double excitations greater than 0.111783 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= 0.412184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346492 9.428538 2 0.357503 9.728142 3 0.415380 11.303061 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= 0.415380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346380 9.425473 2 0.357403 9.725426 3 0.415286 11.300510 Converged root to diff. 0.000094 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.934593117172682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.3730 % Double Excitation Contribution (+/-): 4.5765 % / 60.0505 % ||T1||/||T2|| : 0.7398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | -0.573144 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.408355 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.201661 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.603861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.118950 Printed all double excitations greater than 0.160782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.2877 % Double Excitation Contribution (+/-): 12.4074 % / 29.3048 % ||T1||/||T2|| : 1.1821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.744318 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.382546 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.339193 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.328833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.152693 Printed all double excitations greater than 0.129170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.8429 % Double Excitation Contribution (+/-): 16.9968 % / 17.1603 % ||T1||/||T2|| : 1.3884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.791931 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.399170 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.233347 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.279185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.162287 Printed all double excitations greater than 0.116888 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= 0.357403 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348433 9.481335 2 0.359169 9.773486 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= 0.359169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348378 9.479850 2 0.359123 9.772223 Converged root to diff. 0.000046 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.990756638655427 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.0471 % Double Excitation Contribution (+/-): 4.0116 % / 56.9413 % ||T1||/||T2|| : 0.8004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | -0.603915 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.388040 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.188176 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.590917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.124975 Printed all double excitations greater than 0.156145 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.5671 % Double Excitation Contribution (+/-): 12.5317 % / 30.9012 % ||T1||/||T2|| : 1.1412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.732355 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.400933 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.340817 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.317897 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.134336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.150422 Printed all double excitations greater than 0.131807 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.348378 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348739 9.489670 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.348739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348729 9.489400 Converged root to diff. 0.000010 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -109.001150192412879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.7941 % Double Excitation Contribution (+/-): 3.8977 % / 56.3083 % ||T1||/||T2|| : 0.8130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | -0.609995 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.383771 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.185341 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.588227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.126165 Printed all double excitations greater than 0.155185 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.553072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3536669097 9.6237661612 2 0.4655875149 12.6692807501 3 0.5000989866 13.6083856669 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.996212309394224 @@ 3 2 -108.884291704202695 @@ 3 3 -108.849780232477755 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.5188 % Double Excitation Contribution : 78.4812 % ||T1||/||T2|| : 0.5236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.447378 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.212279 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.645172 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.504616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.092777 Printed all double excitations greater than 0.177179 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.0438 % Double Excitation Contribution : 86.9562 % ||T1||/||T2|| : 0.3873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.075678 | | 7 5 | 1 2 | 97 | | 0.340937 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.303088 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.355547 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.761629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.072232 Printed all double excitations greater than 0.186501 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.5082 % Double Excitation Contribution : 40.4918 % ||T1||/||T2|| : 1.2123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | -0.165974 | | 7 5 | 1 2 | 97 | | 0.736452 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.286265 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.243095 | | 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.157947 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.196153 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.333207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.154283 Printed all double excitations greater than 0.127266 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= 0.500099 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355747 9.680376 2 0.467740 12.727855 3 0.501500 13.646499 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= 0.501500 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355686 9.678709 2 0.467690 12.726480 3 0.501482 13.646017 Converged root to diff. 0.000018 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.848397300550346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.0550 % Double Excitation Contribution : 77.9450 % ||T1||/||T2|| : 0.5319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.453018 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.211643 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.643316 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.502042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.093925 Printed all double excitations greater than 0.176573 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.8033 % Double Excitation Contribution : 86.1967 % ||T1||/||T2|| : 0.4002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.077989 | | 7 5 | 1 2 | 97 | | 0.351108 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.293826 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.361061 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.757253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.074306 Printed all double excitations greater than 0.185684 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.0215 % Double Excitation Contribution : 40.9785 % ||T1||/||T2|| : 1.2001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | -0.171176 | | 7 5 | 1 2 | 97 | | 0.732154 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.279364 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.254987 | | 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.156459 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.194707 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.339644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9414 Printed all single excitations greater than 0.153651 Printed all double excitations greater than 0.128029 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= 0.467690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.356968 9.713592 2 0.469008 12.762366 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= 0.469008 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.356919 9.712252 2 0.468958 12.760997 Converged root to diff. 0.000050 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.880921198268183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.3925 % Double Excitation Contribution : 77.6075 % ||T1||/||T2|| : 0.5372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.456539 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.211339 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.642146 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.500361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.094641 Printed all double excitations greater than 0.176190 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.3117 % Double Excitation Contribution : 85.6883 % ||T1||/||T2|| : 0.4087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.079194 | | 7 5 | 1 2 | 97 | | 0.357833 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.287982 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.364539 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.754216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.075662 Printed all double excitations greater than 0.185136 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.356919 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.360865 9.819634 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.360865 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.360735 9.816091 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.360735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.360739 9.816211 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.989140093468436 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.4450 % Double Excitation Contribution : 76.5550 % ||T1||/||T2|| : 0.5534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.467351 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.210241 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.638538 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.495116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.096840 Printed all double excitations greater than 0.174991 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.517030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3423952172 9.3170478063 2 0.3540669434 9.6346516329 3 0.4121841634 11.2161016346 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.007484001880343 @@ 3 2 -108.995812275658878 @@ 3 3 -108.937695055692814 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.3600 % Double Excitation Contribution (+/-): 5.6362 % / 65.0038 % ||T1||/||T2|| : 0.6447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | -0.518961 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.441138 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.224824 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.622408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.108370 Printed all double excitations greater than 0.168095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.3347 % Double Excitation Contribution (+/-): 12.3130 % / 27.3523 % ||T1||/||T2|| : 1.2333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.758583 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.348531 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.350632 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.338045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.155351 Printed all double excitations greater than 0.125961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.7611 % Double Excitation Contribution (+/-): 15.6969 % / 15.5420 % ||T1||/||T2|| : 1.4836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.809407 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.210942 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.111920 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.383553 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.264573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.165845 Printed all double excitations greater than 0.111783 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= 0.412184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346492 9.428538 2 0.357503 9.728142 3 0.415380 11.303061 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= 0.415380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346380 9.425473 2 0.357403 9.725426 3 0.415286 11.300510 Converged root to diff. 0.000094 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.934593117172682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.3730 % Double Excitation Contribution (+/-): 4.5765 % / 60.0505 % ||T1||/||T2|| : 0.7398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | -0.573144 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.408355 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.201661 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.603861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.118950 Printed all double excitations greater than 0.160782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.2877 % Double Excitation Contribution (+/-): 12.4074 % / 29.3048 % ||T1||/||T2|| : 1.1821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.744318 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.328833 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.382546 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.339193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.152693 Printed all double excitations greater than 0.129170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.8429 % Double Excitation Contribution (+/-): 16.9968 % / 17.1603 % ||T1||/||T2|| : 1.3884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.791931 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.233347 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.399170 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.279185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.162287 Printed all double excitations greater than 0.116888 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= 0.357403 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348433 9.481335 2 0.359169 9.773486 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= 0.359169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348378 9.479850 2 0.359123 9.772223 Converged root to diff. 0.000046 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.990756638655441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.0471 % Double Excitation Contribution (+/-): 4.0116 % / 56.9413 % ||T1||/||T2|| : 0.8004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | -0.603915 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.388040 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.188176 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.590917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.124975 Printed all double excitations greater than 0.156145 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.5671 % Double Excitation Contribution (+/-): 12.5317 % / 30.9012 % ||T1||/||T2|| : 1.1412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.732355 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.317897 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.400933 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.340817 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.134336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.150422 Printed all double excitations greater than 0.131807 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.348378 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348739 9.489670 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.348739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348729 9.489400 Converged root to diff. 0.000010 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -109.001150192412879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.7941 % Double Excitation Contribution (+/-): 3.8977 % / 56.3083 % ||T1||/||T2|| : 0.8130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | -0.609995 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.383771 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.185341 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.588227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.126165 Printed all double excitations greater than 0.155185 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49540 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.537112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3747386390 10.1971570853 2 0.4354837707 11.8501162011 3 0.4508752960 12.2689409097 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.975140580014241 @@ 4 2 -108.914395448381327 @@ 4 3 -108.899003923079363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0283 % Double Excitation Contribution : 99.9717 % ||T1||/||T2|| : 0.0168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 44 | | 0.011291 | | 2 3 | 11 1 | 50 | | 0.003613 | | 3 2 | 5 1 | 29 | | -0.011291 | | 3 2 | 11 1 | 35 | | -0.003613 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.486383 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.486382 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.486382 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.486382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.003364 Printed all double excitations greater than 0.199972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1499 % Double Excitation Contribution : 99.8501 % ||T1||/||T2|| : 0.0387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.021790 | | 2 3 | 2 1 | 41 | | -0.008839 | | 3 2 | 1 1 | 25 | | -0.021790 | | 3 2 | 2 1 | 26 | | -0.008839 | | 4 1 | 1 3 | 17 | | -0.011311 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.304231 | | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.302684 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.577521 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.302684 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.577521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.007743 Printed all double excitations greater than 0.199850 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.6813 % Double Excitation Contribution : 95.3187 % ||T1||/||T2|| : 0.2216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.141076 | | 2 3 | 2 1 | 41 | | -0.043653 | | 3 2 | 1 1 | 25 | | -0.141076 | | 3 2 | 2 1 | 26 | | -0.043653 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.322981 | | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.599461 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.599461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9309 Printed all single excitations greater than 0.043272 Printed all double excitations greater than 0.195263 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= 0.450875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377319 10.267360 2 0.439114 11.948897 3 0.453554 12.341826 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= 0.453554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377240 10.265232 2 0.439006 11.945972 3 0.453473 12.339630 Converged root to diff. 0.000081 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.896406136868933 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0284 % Double Excitation Contribution : 99.9716 % ||T1||/||T2|| : 0.0169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 44 | | 0.011310 | | 2 3 | 11 1 | 50 | | 0.003616 | | 3 2 | 5 1 | 29 | | -0.011310 | | 3 2 | 11 1 | 35 | | -0.003616 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.486335 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.486335 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.486335 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.486335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.003370 Printed all double excitations greater than 0.199972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1441 % Double Excitation Contribution : 99.8559 % ||T1||/||T2|| : 0.0380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.021500 | | 2 3 | 2 1 | 41 | | -0.008530 | | 3 2 | 1 1 | 25 | | -0.021500 | | 3 2 | 2 1 | 26 | | -0.008530 | | 4 1 | 1 3 | 17 | | -0.010794 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.287291 | | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.311234 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.577350 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.311234 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.577350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.007592 Printed all double excitations greater than 0.199856 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.9985 % Double Excitation Contribution : 95.0015 % ||T1||/||T2|| : 0.2294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.146081 | | 3 2 | 1 1 | 25 | | -0.146081 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.317258 | | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.595875 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.595875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9238 Printed all single excitations greater than 0.044715 Printed all double excitations greater than 0.194937 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= 0.439006 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377662 10.276708 2 0.439591 11.961876 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= 0.439591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377645 10.276247 2 0.439568 11.961246 Converged root to diff. 0.000023 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.910311488212926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0284 % Double Excitation Contribution : 99.9716 % ||T1||/||T2|| : 0.0168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 44 | | 0.011307 | | 2 3 | 11 1 | 50 | | 0.003614 | | 3 2 | 5 1 | 29 | | -0.011307 | | 3 2 | 11 1 | 35 | | -0.003614 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.486328 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.486328 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.486328 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.486328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.003369 Printed all double excitations greater than 0.199972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1424 % Double Excitation Contribution : 99.8576 % ||T1||/||T2|| : 0.0378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.021367 | | 2 3 | 2 1 | 41 | | -0.008473 | | 3 2 | 1 1 | 25 | | -0.021367 | | 3 2 | 2 1 | 26 | | -0.008473 | | 4 1 | 1 3 | 17 | | -0.010725 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.284853 | | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.312628 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.577217 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.312628 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.577217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.007547 Printed all double excitations greater than 0.199858 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.377645 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379396 10.323886 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.379396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379347 10.322561 Converged root to diff. 0.000049 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.970532081628775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0284 % Double Excitation Contribution : 99.9716 % ||T1||/||T2|| : 0.0169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 44 | | 0.011323 | | 2 3 | 11 1 | 50 | | 0.003617 | | 3 2 | 5 1 | 29 | | -0.011323 | | 3 2 | 11 1 | 35 | | -0.003617 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.486295 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.486295 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.486295 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.486295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.003373 Printed all double excitations greater than 0.199972 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 99010 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.550485 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3080400560 8.3821963161 2 0.3598738203 9.7926647925 3 0.4504712672 12.2579467279 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -109.041839163049502 @@ 4 2 -108.990005398715567 @@ 4 3 -108.899407951836409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3533 % Double Excitation Contribution (+/-): 0.0697 % / 99.5770 % ||T1||/||T2|| : 0.0595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.037221 | | 3 2 | 1 1 | 25 | | -0.037221 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.483834 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.480763 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.483834 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.480763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.011888 Printed all double excitations greater than 0.199646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1674 % Double Excitation Contribution (+/-): 0.2027 % / 98.6299 % ||T1||/||T2|| : 0.1087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.071299 | | 3 2 | 1 1 | 25 | | 0.071299 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.469181 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.485363 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.469181 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.485363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.021609 Printed all double excitations greater than 0.198829 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7906 % Double Excitation Contribution (+/-): 2.3044 % / 93.9050 % ||T1||/||T2|| : 0.1985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.124615 | | 2 3 | 2 1 | 41 | | 0.045374 | | 3 2 | 1 1 | 25 | | -0.124615 | | 3 2 | 2 1 | 26 | | -0.045374 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.787001 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.295419 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.295419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9105 Printed all single excitations greater than 0.038939 Printed all double excitations greater than 0.196173 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= 0.450471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311261 8.469841 2 0.363639 9.895115 3 0.455152 12.385303 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= 0.455152 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311116 8.465892 2 0.363470 9.890509 3 0.454941 12.379585 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= 0.454941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311122 8.466071 2 0.363477 9.890715 3 0.454950 12.379826 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.894928960582249 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3553 % Double Excitation Contribution (+/-): 0.0696 % / 99.5750 % ||T1||/||T2|| : 0.0597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.037334 | | 3 2 | 1 1 | 25 | | -0.037334 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.483894 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.480589 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.483894 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.480589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.011922 Printed all double excitations greater than 0.199644 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1923 % Double Excitation Contribution (+/-): 0.1994 % / 98.6083 % ||T1||/||T2|| : 0.1098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.072052 | | 3 2 | 1 1 | 25 | | 0.072052 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.471034 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.484204 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.471034 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.484204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.021838 Printed all double excitations greater than 0.198804 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.3512 % Double Excitation Contribution (+/-): 2.4302 % / 93.2186 % ||T1||/||T2|| : 0.2133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.134179 | | 2 3 | 2 1 | 41 | | 0.047427 | | 3 2 | 1 1 | 25 | | -0.134179 | | 3 2 | 2 1 | 26 | | -0.047427 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.774446 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.298221 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.298221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9045 Printed all single excitations greater than 0.041719 Printed all double excitations greater than 0.195600 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= 0.363477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313887 8.541305 2 0.366671 9.977635 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= 0.366671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313793 8.538747 2 0.366563 9.974698 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= 0.366563 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313796 8.538834 2 0.366567 9.974796 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.983312198819561 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3574 % Double Excitation Contribution (+/-): 0.0696 % / 99.5730 % ||T1||/||T2|| : 0.0599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.037450 | | 3 2 | 1 1 | 25 | | -0.037450 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.483962 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.480424 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.483962 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.480424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.011956 Printed all double excitations greater than 0.199642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2154 % Double Excitation Contribution (+/-): 0.1968 % / 98.5878 % ||T1||/||T2|| : 0.1109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.072744 | | 3 2 | 1 1 | 25 | | 0.072744 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.472579 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.483169 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.472579 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.483169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.022049 Printed all double excitations greater than 0.198781 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.313796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315321 8.580310 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.315321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315277 8.579129 Converged root to diff. 0.000043 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -109.034602012371337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3585 % Double Excitation Contribution (+/-): 0.0696 % / 99.5718 % ||T1||/||T2|| : 0.0600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.037514 | | 3 2 | 1 1 | 25 | | -0.037514 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.484002 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.480338 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.484002 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.480338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.011975 Printed all double excitations greater than 0.199641 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59136 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.559700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2034484411 5.5361136982 2 0.3086194200 8.3979616128 3 0.5267182154 14.3327317310 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.146430777939486 @@ 5 2 -109.041259799038087 @@ 5 3 -108.823161003609101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8074 % Double Excitation Contribution : 4.1926 % ||T1||/||T2|| : 4.7803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | -0.686464 | | 7 3 | 1 1 | 101 | | 0.686464 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.054423 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.062617 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.054423 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.062617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.195763 Printed all double excitations greater than 0.040952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3105 % Double Excitation Contribution : 3.6895 % ||T1||/||T2|| : 5.1092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | -0.239421 | | 5 1 | 2 3 | 58 | | -0.306149 | | 6 2 | 1 1 | 85 | | 0.624541 | | 7 3 | 1 1 | 101 | | 0.624541 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.058541 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.058541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.196276 Printed all double excitations greater than 0.038416 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5472 % Double Excitation Contribution : 7.4528 % ||T1||/||T2|| : 3.5239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.901052 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.063653 | | 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | 0.076651 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.084511 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.084511 | | 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.059520 | | 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.059520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9183 Printed all single excitations greater than 0.192403 Printed all double excitations greater than 0.054600 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= 0.526718 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204392 5.561799 2 0.311320 8.471460 3 0.527404 14.351400 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= 0.527404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204374 5.561302 2 0.311271 8.470122 3 0.527392 14.351061 Converged root to diff. 0.000012 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.822487427206184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8022 % Double Excitation Contribution : 4.1978 % ||T1||/||T2|| : 4.7773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | -0.686405 | | 7 3 | 1 1 | 101 | | 0.686405 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.054257 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.062505 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.054257 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.062505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.195757 Printed all double excitations greater than 0.040977 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2928 % Double Excitation Contribution : 3.7072 % ||T1||/||T2|| : 5.0965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | -0.243468 | | 5 1 | 2 3 | 58 | | -0.309012 | | 6 2 | 1 1 | 85 | | 0.622870 | | 7 3 | 1 1 | 101 | | 0.622870 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.058462 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.058462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.196258 Printed all double excitations greater than 0.038508 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5729 % Double Excitation Contribution : 7.4271 % ||T1||/||T2|| : 3.5305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.900588 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.063562 | | 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | 0.076520 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.084338 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.084338 | | 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.059402 | | 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.059402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9177 Printed all single excitations greater than 0.192430 Printed all double excitations greater than 0.054505 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= 0.311271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209658 5.705084 2 0.325405 8.854708 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= 0.325405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209353 5.696778 2 0.324633 8.833721 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= 0.324633 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209369 5.697213 2 0.324671 8.834759 Converged root to diff. -0.000038 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.025207786976708 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7777 % Double Excitation Contribution : 4.2223 % ||T1||/||T2|| : 4.7627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | -0.686102 | | 7 3 | 1 1 | 101 | | 0.686102 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.053342 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.061890 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.053342 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.061890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.195732 Printed all double excitations greater than 0.041097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2002 % Double Excitation Contribution : 3.7998 % ||T1||/||T2|| : 5.0316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | -0.265012 | | 5 1 | 2 3 | 58 | | -0.323438 | | 6 2 | 1 1 | 85 | | 0.613809 | | 7 3 | 1 1 | 101 | | 0.613809 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.057928 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.057928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.196163 Printed all double excitations greater than 0.038986 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211717 5.761122 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.211717 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211674 5.759954 Converged root to diff. 0.000043 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.138204794315726 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7681 % Double Excitation Contribution : 4.2319 % ||T1||/||T2|| : 4.7571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | -0.685968 | | 7 3 | 1 1 | 101 | | 0.685968 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.052892 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.061570 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.052892 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.061570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195722 Printed all double excitations greater than 0.041143 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118102 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.438381 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1012752692 2.7558402625 2 0.1485889025 4.0433097164 3 0.4311318695 11.7316949474 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.248603949810871 @@ 5 2 -109.201290316516165 @@ 5 3 -108.918747349510852 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3275 % Double Excitation Contribution (+/-): 0.1677 % / 0.5048 % ||T1||/||T2|| : 12.1529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.691420 | | 7 3 | 1 1 | 101 | | 0.691420 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003409 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005684 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.006013 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.005007 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005684 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.006013 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.005007 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003409 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004790 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008323 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.003282 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004404 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004753 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004069 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003498 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003867 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010612 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003919 | | 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | 0.003285 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.004753 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004069 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003498 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003867 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.003919 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | 0.003285 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003676 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | -0.003461 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003519 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.004089 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008323 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.008074 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.003282 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004609 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004404 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010612 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004790 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.007100 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005359 | | 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.004178 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011030 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004627 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004087 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006257 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011030 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006257 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.005576 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003378 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004776 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003532 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003365 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003761 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.006258 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004196 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004223 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.005576 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003766 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003378 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.013130 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004032 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.003755 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.006385 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.003667 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.004075 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.004084 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.007885 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.004827 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011202 | | 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.007200 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006922 | | 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003416 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003933 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003822 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011202 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.007200 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003599 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003838 | | 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.004178 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011030 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006257 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011030 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004627 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.004087 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006257 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004776 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003532 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003365 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.003761 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.006258 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.005576 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003378 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004196 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004223 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.005576 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003766 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003378 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011202 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.007200 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.003667 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.003755 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.006385 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.004075 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006922 | | 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003416 | | 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003933 | | 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.003822 | | 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.007200 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.013130 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004032 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.004084 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.007885 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.004827 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011202 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003599 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003838 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.004089 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.008074 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004609 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.007100 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005359 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003676 | | 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | 0.003461 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.199326 Printed all double excitations greater than 0.003280 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.0433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2909 % Double Excitation Contribution (+/-): 0.1118 % / 0.5973 % ||T1||/||T2|| : 11.8331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.694843 | | 7 3 | 1 1 | 101 | | -0.694843 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005585 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.005744 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.004876 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.005585 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.005744 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004876 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004301 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008970 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.011608 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.007138 | | 5 2 1 2 | 18 3 1 1 | 18 84 | (-) 14128 | 0.004750 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004893 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009882 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006870 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003936 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004816 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003891 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.004296 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004400 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009750 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003755 | | 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | 0.003393 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.004893 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003936 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.003755 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | -0.003393 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004816 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.004296 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004400 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005347 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008970 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.004295 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.011608 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004009 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.007138 | | 1 3 5 3 | 9 3 1 1 | 125 99 | (-) 16785 | -0.004750 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009750 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.004301 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009882 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006870 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003891 | | 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.004205 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011090 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004618 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004110 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006266 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.003529 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004054 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003622 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003515 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003584 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.005917 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004413 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003985 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.005049 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003689 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.013153 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003938 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.006017 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.003536 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.003400 | | 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | -0.003570 | | 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | -0.004828 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.004906 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.008069 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.004898 | | 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | 0.003409 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011035 | | 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.007107 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003506 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003398 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003812 | | 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | 0.004205 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.003529 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.011090 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.004618 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004110 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006266 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004054 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003622 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003515 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003584 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.005917 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004413 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003985 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.005049 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003689 | | 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003506 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.003536 | | 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | 0.003570 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.006017 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003400 | | 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | 0.004828 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | 0.003409 | | 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.007107 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.013153 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003938 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | -0.004906 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.008069 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.004898 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.011035 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003398 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003812 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.005322 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005763 | | 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | 0.003412 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.007408 | | 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | 0.005746 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004959 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006341 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004289 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.005322 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005763 | | 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | -0.003412 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005347 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.007408 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.004295 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004009 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | -0.005746 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004959 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006341 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199290 Printed all double excitations greater than 0.003368 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1649 % Double Excitation Contribution (+/-): 0.2799 % / 1.5553 % ||T1||/||T2|| : 7.3138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.799136 | | 5 1 | 2 3 | 58 | | 0.527884 | | 5 1 | 3 3 | 59 | | 0.232911 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.036185 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.036185 | | 6 2 1 1 | 1 3 3 3 | 33 33 | (-) 32071 | -0.033410 | | 7 3 1 1 | 1 3 3 3 | 33 33 | (-) 44839 | -0.033410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198156 Printed all double excitations greater than 0.027093 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= 0.431132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101329 2.757306 2 0.148713 4.046694 3 0.431171 11.732762 Converged root to diff. -0.000039 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.918708140473598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3275 % Double Excitation Contribution (+/-): 0.1677 % / 0.5048 % ||T1||/||T2|| : 12.1529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.691420 | | 7 3 | 1 1 | 101 | | 0.691420 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003409 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005683 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.006013 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.005007 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005683 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.006013 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.005007 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003409 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004790 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008323 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.003282 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004404 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004753 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004069 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003498 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003867 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010612 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003919 | | 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | 0.003285 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.004753 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004069 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003498 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003867 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.003919 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | 0.003285 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003676 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | -0.003461 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003519 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.004089 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008323 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.008074 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.003282 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004609 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004404 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010612 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004790 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.007100 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005359 | | 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.004178 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011030 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004627 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004087 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006257 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011030 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006257 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.005576 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003379 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004776 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003532 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003365 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003761 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.006258 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004196 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004223 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.005576 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003766 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003379 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.013131 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004032 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.003755 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.006385 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.003667 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.004075 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.004084 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.007885 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.004827 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011202 | | 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.007200 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006922 | | 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003416 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003933 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003822 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011202 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.007200 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003599 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003838 | | 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.004178 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011030 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006257 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011030 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004627 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.004087 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006257 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004776 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003532 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003365 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.003761 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.006258 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.005576 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003379 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004196 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004223 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.005576 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003766 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003379 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011202 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.007200 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.003667 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.003755 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.006385 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.004075 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006922 | | 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003416 | | 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003933 | | 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.003822 | | 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.007200 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.013131 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004032 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.004084 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.007885 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.004827 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011202 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003599 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003838 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.004089 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.008074 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004609 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.007100 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005359 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003676 | | 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | 0.003461 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.199326 Printed all double excitations greater than 0.003280 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.0467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2909 % Double Excitation Contribution (+/-): 0.1118 % / 0.5973 % ||T1||/||T2|| : 11.8331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.694843 | | 7 3 | 1 1 | 101 | | -0.694843 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005585 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.005744 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.004876 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.005585 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.005744 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004876 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004301 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008970 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.011608 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.007138 | | 5 2 1 2 | 18 3 1 1 | 18 84 | (-) 14128 | 0.004750 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004893 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009882 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006870 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003936 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004816 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003891 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.004296 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004400 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009750 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003755 | | 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | 0.003393 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.004893 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003936 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.003755 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | -0.003393 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004816 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.004296 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004400 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005347 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008970 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.004295 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.011608 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004009 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.007138 | | 1 3 5 3 | 9 3 1 1 | 125 99 | (-) 16785 | -0.004750 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009750 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.004301 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009882 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006870 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003891 | | 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.004205 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011090 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004618 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004110 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006266 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.003529 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004054 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003622 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003515 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003584 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.005917 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004413 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003985 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.005049 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003689 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.013153 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003938 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.006017 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.003536 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.003400 | | 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | -0.003570 | | 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | -0.004828 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.004906 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.008069 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.004898 | | 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | 0.003409 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011035 | | 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.007107 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003506 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003398 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003812 | | 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | 0.004205 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.003529 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.011090 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.004618 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004110 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006266 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004054 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003622 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003515 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003584 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.005917 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004413 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003985 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.005049 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003689 | | 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003506 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.003536 | | 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | 0.003570 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.006017 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003400 | | 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | 0.004828 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | 0.003409 | | 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.007107 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.013153 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003938 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | -0.004906 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.008069 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.004898 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.011035 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003398 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003812 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.005322 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005763 | | 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | 0.003412 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.007408 | | 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | 0.005746 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004959 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006341 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004289 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.005322 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005763 | | 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | -0.003412 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005347 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.007408 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.004295 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004009 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | -0.005746 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004959 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006341 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199290 Printed all double excitations greater than 0.003368 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1649 % Double Excitation Contribution (+/-): 0.2799 % / 1.5553 % ||T1||/||T2|| : 7.3138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.799136 | | 5 1 | 2 3 | 58 | | 0.527884 | | 5 1 | 3 3 | 59 | | 0.232911 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.036185 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.036185 | | 6 2 1 1 | 1 3 3 3 | 33 33 | (-) 32071 | -0.033410 | | 7 3 1 1 | 1 3 3 3 | 33 33 | (-) 44839 | -0.033410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198156 Printed all double excitations greater than 0.027093 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= 0.148713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103353 2.812383 2 0.152984 4.162894 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= 0.152984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103330 2.811743 2 0.152931 4.161467 Converged root to diff. 0.000052 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.196948108115450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3336 % Double Excitation Contribution (+/-): 0.1670 % / 0.4993 % ||T1||/||T2|| : 12.2094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.691165 | | 7 3 | 1 1 | 101 | | 0.691165 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003440 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005714 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.006030 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.005029 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005714 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.006030 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.005029 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003440 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004720 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008163 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004326 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004581 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004046 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003497 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003732 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010471 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003867 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.004581 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004046 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003497 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003732 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.003867 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003650 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | -0.003419 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003487 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.004219 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008163 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.008157 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004697 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004326 | | 1 3 5 3 | 9 3 1 1 | 125 99 | (+) 16785 | -0.003283 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010471 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004720 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.006995 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005300 | | 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.004175 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010972 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004610 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004080 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006247 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010972 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006247 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.005544 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003383 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004737 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003485 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003352 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003762 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.006246 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004152 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004156 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.005544 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003758 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003383 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.012955 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003992 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.003770 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.006383 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.003671 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.004083 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.003881 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.007761 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.004778 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011149 | | 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.007190 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006891 | | 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003404 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003928 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003815 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011149 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.007190 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003601 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003831 | | 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.004175 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010972 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006247 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010972 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004610 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.004080 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006247 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004737 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003485 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003352 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.003762 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.006246 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.005544 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003383 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004152 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004156 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.005544 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003758 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003383 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011149 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.007190 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.003671 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.003770 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.006383 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.004083 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006891 | | 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003404 | | 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003928 | | 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.003815 | | 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.007190 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.012955 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003992 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003881 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.007761 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.004778 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011149 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003601 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003831 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.004219 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.008157 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004697 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (+) 56754 | 0.003283 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.006995 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005300 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003650 | | 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | 0.003419 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199333 Printed all double excitations greater than 0.003265 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.1615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2911 % Double Excitation Contribution (+/-): 0.1100 % / 0.5990 % ||T1||/||T2|| : 11.8346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.694588 | | 7 3 | 1 1 | 101 | | -0.694588 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005634 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.005782 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.004917 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.005634 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.005782 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004917 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004220 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.009530 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.012047 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.007509 | | 5 2 1 2 | 18 3 1 1 | 18 84 | (-) 14128 | 0.004905 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004699 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009841 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006847 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003905 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004811 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003878 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.004261 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004369 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009605 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003704 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.004699 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003905 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.003704 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004811 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.004261 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004369 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005109 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.009530 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.004201 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.012047 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.003887 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.007509 | | 1 3 5 3 | 9 3 1 1 | 125 99 | (-) 16785 | -0.004905 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009605 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.004220 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009841 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006847 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003878 | | 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.004207 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011032 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004610 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004109 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006259 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.003542 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004035 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003576 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003507 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003589 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.005912 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004387 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003943 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.005011 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003690 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.013040 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003914 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.006041 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.003560 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.003431 | | 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | -0.003570 | | 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | -0.004833 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.004610 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.007968 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.004869 | | 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | 0.003403 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010975 | | 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.007096 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003502 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003401 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003806 | | 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | 0.004207 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.003542 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.011032 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.004610 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004109 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006259 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004035 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003576 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003507 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003589 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.005912 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004387 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003943 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.005011 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003690 | | 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003502 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.003560 | | 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | 0.003570 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.006041 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003431 | | 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | 0.004833 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | 0.003403 | | 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.007096 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.013040 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003914 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | -0.004610 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.007968 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.004869 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.010975 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003401 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003806 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.005300 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005740 | | 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | 0.003407 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.007321 | | 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | 0.005738 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004934 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006314 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004282 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.005300 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005740 | | 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | -0.003407 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005109 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.007321 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.004201 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.003887 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | -0.005738 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004934 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006314 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199290 Printed all double excitations greater than 0.003368 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.103330 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103631 2.819949 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.103631 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103630 2.819906 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.246249582917599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3346 % Double Excitation Contribution (+/-): 0.1669 % / 0.4985 % ||T1||/||T2|| : 12.2185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.691134 | | 7 3 | 1 1 | 101 | | 0.691134 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003444 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005716 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.006032 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.005031 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005716 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.006032 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.005031 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003444 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004709 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008140 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004314 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004559 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004043 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003496 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003713 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010450 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003860 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.004559 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004043 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003496 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003713 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.003860 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003645 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | -0.003412 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003481 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.004233 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008140 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.008168 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004707 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004314 | | 1 3 5 3 | 9 3 1 1 | 125 99 | (+) 16785 | -0.003289 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010450 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004709 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.006977 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005289 | | 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.004175 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010963 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004607 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004080 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006245 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010963 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006245 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.005539 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003384 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004730 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003480 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003349 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003762 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.006244 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004142 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004146 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.005539 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003757 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003384 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.012928 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003986 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.003770 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.006383 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.003671 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.004083 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.003855 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.007744 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.004770 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011141 | | 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.007188 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006885 | | 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003402 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003927 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003813 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011141 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.007188 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003601 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003830 | | 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.004175 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010963 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006245 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010963 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004607 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.004080 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006245 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004730 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003480 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003349 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.003762 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.006244 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.005539 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003384 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004142 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004146 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.005539 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003757 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003384 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011141 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.007188 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.003671 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.003770 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.006383 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.004083 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006885 | | 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003402 | | 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003927 | | 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.003813 | | 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.007188 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.012928 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003986 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003855 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.007744 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.004770 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011141 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003601 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003830 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.004233 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.008168 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004707 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (+) 56754 | 0.003289 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.006977 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005289 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003645 | | 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | 0.003412 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199334 Printed all double excitations greater than 0.003263 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.644957 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2117426388 5.7618102988 2 0.4619288120 12.5697223808 3 0.5974779136 16.2582010636 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.138136580228419 @@ 6 2 -108.887950407065915 @@ 6 3 -108.752401305470528 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2770 % Double Excitation Contribution : 6.7230 % ||T1||/||T2|| : 3.7248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.954874 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.070245 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.085949 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.142490 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.058901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.193160 Printed all double excitations greater than 0.051857 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2632 % Double Excitation Contribution : 5.7368 % ||T1||/||T2|| : 4.0535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.847943 | | 5 2 | 2 1 | 50 | | 0.411495 | | 5 2 | 3 1 | 51 | | 0.202001 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.106655 | | 6 3 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.056226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.194178 Printed all double excitations greater than 0.047903 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.5099 % Double Excitation Contribution : 66.4901 % ||T1||/||T2|| : 0.7099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.155315 | | 6 1 | 1 2 | 17 | | -0.525473 | | 6 1 | 1 3 | 33 | | 0.117899 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.221911 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.595448 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.429848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.115775 Printed all double excitations greater than 0.163083 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= 0.597478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212499 5.782379 2 0.463068 12.600716 3 0.599663 16.317664 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= 0.599663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212466 5.781494 2 0.463020 12.599408 3 0.599565 16.314997 Converged root to diff. 0.000098 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.750314101403518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2906 % Double Excitation Contribution : 6.7094 % ||T1||/||T2|| : 3.7289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.954903 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.070077 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.085909 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.142430 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.058819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.193174 Printed all double excitations greater than 0.051805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3007 % Double Excitation Contribution : 5.6993 % ||T1||/||T2|| : 4.0677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.847636 | | 5 2 | 2 1 | 50 | | 0.412348 | | 5 2 | 3 1 | 51 | | 0.202448 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.105649 | | 6 3 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.056118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.194217 Printed all double excitations greater than 0.047747 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.8451 % Double Excitation Contribution : 66.1549 % ||T1||/||T2|| : 0.7153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.153950 | | 6 1 | 1 2 | 17 | | -0.528747 | | 6 1 | 1 3 | 33 | | 0.118638 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.220310 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.593524 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.429356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.116353 Printed all double excitations greater than 0.162671 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= 0.463020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214413 5.834482 2 0.465937 12.678791 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= 0.465937 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214377 5.833494 2 0.465882 12.677306 Converged root to diff. 0.000055 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.883996788122275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3327 % Double Excitation Contribution : 6.6673 % ||T1||/||T2|| : 3.7415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.955020 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.069622 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.085718 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.142158 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.058555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.193218 Printed all double excitations greater than 0.051642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3960 % Double Excitation Contribution : 5.6040 % ||T1||/||T2|| : 4.1042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.846817 | | 5 2 | 2 1 | 50 | | 0.414629 | | 5 2 | 3 1 | 51 | | 0.203527 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.103079 | | 6 3 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.055854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.194315 Printed all double excitations greater than 0.047345 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.214377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217297 5.912964 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.217297 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217267 5.912125 Converged root to diff. 0.000031 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.132612602999373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4087 % Double Excitation Contribution : 6.5913 % ||T1||/||T2|| : 3.7645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.955266 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.068909 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.085248 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.141526 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.058109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.193296 Printed all double excitations greater than 0.051347 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.635768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1704590935 4.6384278862 2 0.4234859099 11.5236378018 3 0.5722270038 15.5710888551 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.179420125526661 @@ 6 2 -108.926393309156964 @@ 6 3 -108.777652215280099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5107 % Double Excitation Contribution (+/-): 0.2615 % / 1.2278 % ||T1||/||T2|| : 8.1331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.978808 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.026877 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.051805 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.028226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198505 Printed all double excitations greater than 0.024407 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7425 % Double Excitation Contribution (+/-): 0.1709 % / 1.0867 % ||T1||/||T2|| : 8.8612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.820579 | | 5 2 | 2 1 | 50 | | 0.488651 | | 5 2 | 3 1 | 51 | | 0.243530 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.040752 | | 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.030129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198738 Printed all double excitations greater than 0.022428 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.0582 % Double Excitation Contribution (+/-): 13.7497 % / 70.1921 % ||T1||/||T2|| : 0.4374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.153657 | | 6 1 | 1 2 | 17 | | -0.339108 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.535382 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.349830 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.577417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.080145 Printed all double excitations greater than 0.183239 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= 0.572227 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171436 4.665013 2 0.424782 11.558909 3 0.575442 15.658564 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= 0.575442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171394 4.663865 2 0.424725 11.557362 3 0.575287 15.654356 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= 0.575287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171396 4.663920 2 0.424728 11.557437 3 0.575294 15.654546 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.774585219025624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5146 % Double Excitation Contribution (+/-): 0.2602 % / 1.2252 % ||T1||/||T2|| : 8.1437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.978756 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.026824 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.051752 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.028425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198509 Printed all double excitations greater than 0.024376 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7530 % Double Excitation Contribution (+/-): 0.1700 % / 1.0770 % ||T1||/||T2|| : 8.8989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.819743 | | 5 2 | 2 1 | 50 | | 0.489785 | | 5 2 | 3 1 | 51 | | 0.244081 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.040238 | | 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.029919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198749 Printed all double excitations greater than 0.022334 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.9040 % Double Excitation Contribution (+/-): 13.4271 % / 69.6690 % ||T1||/||T2|| : 0.4510 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.155155 | | 6 1 | 1 2 | 17 | | -0.349454 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.530181 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.345555 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.577927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9385 Printed all single excitations greater than 0.082229 Printed all double excitations greater than 0.182314 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= 0.424728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173416 4.718880 2 0.427413 11.630487 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= 0.427413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173387 4.718106 2 0.427373 11.629418 Converged root to diff. 0.000039 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.922505941719905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5236 % Double Excitation Contribution (+/-): 0.2573 % / 1.2190 % ||T1||/||T2|| : 8.1690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.978655 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.026714 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.051608 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.028804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198518 Printed all double excitations greater than 0.024301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7744 % Double Excitation Contribution (+/-): 0.1683 % / 1.0573 % ||T1||/||T2|| : 8.9774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.818000 | | 5 2 | 2 1 | 50 | | 0.492152 | | 5 2 | 3 1 | 51 | | 0.245153 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.039189 | | 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.029451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.022141 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.173387 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176118 4.792415 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.176118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176096 4.791826 Converged root to diff. 0.000022 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.173782851202589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5395 % Double Excitation Contribution (+/-): 0.2529 % / 1.2076 % ||T1||/||T2|| : 8.2140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.978542 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.026546 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.051300 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.029216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198534 Printed all double excitations greater than 0.024170 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.644957 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2117426388 5.7618102988 2 0.4619288120 12.5697223808 3 0.5974779136 16.2582010636 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.138136580228419 @@ 7 2 -108.887950407065915 @@ 7 3 -108.752401305470542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2770 % Double Excitation Contribution : 6.7230 % ||T1||/||T2|| : 3.7248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.954874 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.070245 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.142490 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.085949 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.058901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.193160 Printed all double excitations greater than 0.051857 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2632 % Double Excitation Contribution : 5.7368 % ||T1||/||T2|| : 4.0535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.847943 | | 5 3 | 2 1 | 58 | | 0.411495 | | 5 3 | 3 1 | 59 | | 0.202001 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.106655 | | 6 1 3 2 | 1 19 1 1 | 41 64 | 50635 | 0.056226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.194178 Printed all double excitations greater than 0.047903 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.5099 % Double Excitation Contribution : 66.4901 % ||T1||/||T2|| : 0.7099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.155315 | | 7 1 | 1 2 | 17 | | -0.525473 | | 7 1 | 1 3 | 33 | | 0.117899 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.595448 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.221911 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.429848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.115775 Printed all double excitations greater than 0.163083 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= 0.597478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212499 5.782379 2 0.463068 12.600716 3 0.599663 16.317664 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= 0.599663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212466 5.781494 2 0.463020 12.599408 3 0.599565 16.314997 Converged root to diff. 0.000098 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.750314101403532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2906 % Double Excitation Contribution : 6.7094 % ||T1||/||T2|| : 3.7289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.954903 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.070077 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.142430 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.085909 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.058819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.193174 Printed all double excitations greater than 0.051805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3007 % Double Excitation Contribution : 5.6993 % ||T1||/||T2|| : 4.0677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.847636 | | 5 3 | 2 1 | 58 | | 0.412348 | | 5 3 | 3 1 | 59 | | 0.202448 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.105649 | | 6 1 3 2 | 1 19 1 1 | 41 64 | 50635 | 0.056118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.194217 Printed all double excitations greater than 0.047747 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.8451 % Double Excitation Contribution : 66.1549 % ||T1||/||T2|| : 0.7153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.153950 | | 7 1 | 1 2 | 17 | | -0.528747 | | 7 1 | 1 3 | 33 | | 0.118638 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.593524 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.220310 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.429356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.116353 Printed all double excitations greater than 0.162671 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= 0.463020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214413 5.834482 2 0.465937 12.678791 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= 0.465937 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214377 5.833494 2 0.465882 12.677306 Converged root to diff. 0.000055 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.883996788122289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3327 % Double Excitation Contribution : 6.6673 % ||T1||/||T2|| : 3.7415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.955020 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.069622 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.142158 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.085718 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.058555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.193218 Printed all double excitations greater than 0.051642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3960 % Double Excitation Contribution : 5.6040 % ||T1||/||T2|| : 4.1042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.846817 | | 5 3 | 2 1 | 58 | | 0.414629 | | 5 3 | 3 1 | 59 | | 0.203527 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.103079 | | 6 1 3 2 | 1 19 1 1 | 41 64 | 50635 | 0.055854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.194315 Printed all double excitations greater than 0.047345 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.214377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217297 5.912964 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.217297 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217267 5.912125 Converged root to diff. 0.000031 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.132612602999387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4087 % Double Excitation Contribution : 6.5913 % ||T1||/||T2|| : 3.7645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.955266 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.068909 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.141526 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.085248 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.058109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.193296 Printed all double excitations greater than 0.051347 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.635768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1704590935 4.6384278862 2 0.4234859099 11.5236378018 3 0.5722270038 15.5710888551 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.179420125526661 @@ 7 2 -108.926393309156978 @@ 7 3 -108.777652215280114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5107 % Double Excitation Contribution (+/-): 0.2615 % / 1.2278 % ||T1||/||T2|| : 8.1331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.978808 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.026877 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.028226 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.051805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198505 Printed all double excitations greater than 0.024407 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7425 % Double Excitation Contribution (+/-): 0.1709 % / 1.0867 % ||T1||/||T2|| : 8.8612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.820579 | | 5 3 | 2 1 | 58 | | 0.488651 | | 5 3 | 3 1 | 59 | | 0.243530 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.040752 | | 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.030129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198738 Printed all double excitations greater than 0.022428 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.0582 % Double Excitation Contribution (+/-): 13.7497 % / 70.1921 % ||T1||/||T2|| : 0.4374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.153657 | | 7 1 | 1 2 | 17 | | -0.339108 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.535382 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.349830 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.577417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.080145 Printed all double excitations greater than 0.183239 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= 0.572227 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171436 4.665013 2 0.424782 11.558909 3 0.575442 15.658564 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= 0.575442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171394 4.663865 2 0.424725 11.557362 3 0.575287 15.654356 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= 0.575287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171396 4.663920 2 0.424728 11.557437 3 0.575294 15.654546 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.774585219025639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5146 % Double Excitation Contribution (+/-): 0.2602 % / 1.2252 % ||T1||/||T2|| : 8.1437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.978756 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.026824 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.028425 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.051752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198509 Printed all double excitations greater than 0.024376 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7530 % Double Excitation Contribution (+/-): 0.1700 % / 1.0770 % ||T1||/||T2|| : 8.8989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.819743 | | 5 3 | 2 1 | 58 | | 0.489785 | | 5 3 | 3 1 | 59 | | 0.244081 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.040238 | | 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.029919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198749 Printed all double excitations greater than 0.022334 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.9040 % Double Excitation Contribution (+/-): 13.4271 % / 69.6690 % ||T1||/||T2|| : 0.4510 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.155155 | | 7 1 | 1 2 | 17 | | -0.349454 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.530181 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.345555 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.577927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9385 Printed all single excitations greater than 0.082229 Printed all double excitations greater than 0.182314 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= 0.424728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173416 4.718880 2 0.427413 11.630487 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= 0.427413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173387 4.718106 2 0.427373 11.629418 Converged root to diff. 0.000039 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.922505941719905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5236 % Double Excitation Contribution (+/-): 0.2573 % / 1.2190 % ||T1||/||T2|| : 8.1690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.978655 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.026714 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.028804 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.051608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198518 Printed all double excitations greater than 0.024301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7744 % Double Excitation Contribution (+/-): 0.1683 % / 1.0573 % ||T1||/||T2|| : 8.9774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.818000 | | 5 3 | 2 1 | 58 | | 0.492152 | | 5 3 | 3 1 | 59 | | 0.245153 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.039189 | | 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.029451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.022141 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.173387 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176118 4.792415 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.176118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176096 4.791826 Converged root to diff. 0.000022 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.173782851202603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5395 % Double Excitation Contribution (+/-): 0.2529 % / 1.2076 % ||T1||/||T2|| : 8.2140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.978542 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.026546 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.029216 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.051300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198534 Printed all double excitations greater than 0.024170 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49532 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.727806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1781089485 4.8465910275 2 0.1978569188 5.3839606352 3 0.6960096306 18.9393854709 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.171770270608064 @@ 8 2 -109.152022300288422 @@ 8 3 -108.653869588502943 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3224 % Double Excitation Contribution : 2.6776 % ||T1||/||T2|| : 6.0288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.690834 | | 7 2 | 1 1 | 25 | | -0.690834 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.009232 | | 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.010344 | | 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | -0.008455 | | 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.009232 | | 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.010344 | | 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | 0.008455 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011465 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007579 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.009790 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007598 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011319 | | 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.006548 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.022618 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.012400 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.011666 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.011075 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.017338 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.019165 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.012915 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.006842 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.011075 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012479 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008573 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011319 | | 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.006548 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.017338 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.019165 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.012915 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.006842 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.011075 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.022618 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.012400 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.011666 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.011075 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012479 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008573 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009790 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007598 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011465 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007579 | | 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.008331 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021517 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.012201 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021517 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.012201 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.007557 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007596 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.007409 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.011634 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.010342 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.010342 | | 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.007047 | | 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.007047 | | 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | -0.009585 | | 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | 0.009585 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022179 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022179 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.014284 | | 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.014284 | | 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | 0.006606 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008021 | | 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.008331 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021517 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.012201 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021517 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.012201 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.010342 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.007557 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007596 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.007409 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.011634 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.010342 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022179 | | 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | 0.009585 | | 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.007047 | | 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.007047 | | 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | 0.009585 | | 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.014284 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.014284 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022179 | | 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | -0.006606 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008021 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011319 | | 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | -0.006548 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.008476 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.011075 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.013330 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008917 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.015005 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008899 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.008022 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.011103 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012479 | | 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | -0.008573 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.007527 | | 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.006840 | | 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.006813 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.015242 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.011075 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007802 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011319 | | 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | -0.006548 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.015242 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.011075 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.008022 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.011103 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012479 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.008476 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.011075 | | 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | -0.008573 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.007527 | | 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.006840 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.015005 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008899 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007802 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.013330 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008917 | | 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.006813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197304 Printed all double excitations greater than 0.006545 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8410 % Double Excitation Contribution : 4.1590 % ||T1||/||T2|| : 4.8004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.686821 | | 7 2 | 1 1 | 25 | | 0.686821 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.055388 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.063232 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.055388 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.063232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.195797 Printed all double excitations greater than 0.040787 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.7542 % Double Excitation Contribution : 18.2458 % ||T1||/||T2|| : 2.1168 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 | 42 | | 0.630739 | | 7 2 | 2 1 | 26 | | 0.630754 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.099223 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.109749 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.109751 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.099222 | | 2 3 5 1 | 5 2 2 3 | 104 32 | 15538 | -0.099102 | | 3 2 5 1 | 12 2 1 3 | 96 32 | 28298 | -0.099103 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.150904 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.104679 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.104677 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.150902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.180836 Printed all double excitations greater than 0.085430 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= 0.696010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179314 4.879394 2 0.199029 5.415862 3 0.696842 18.962041 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= 0.696842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179285 4.878601 2 0.199001 5.415082 3 0.696822 18.961505 Converged root to diff. 0.000020 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.653056727481996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3116 % Double Excitation Contribution : 2.6884 % ||T1||/||T2|| : 6.0164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.690745 | | 7 2 | 1 1 | 25 | | -0.690745 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.009260 | | 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.010365 | | 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | -0.008479 | | 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.009260 | | 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.010365 | | 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | 0.008479 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011495 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007593 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.009811 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007609 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011318 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.022847 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.012591 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.011806 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.011067 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.017523 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.019331 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.013038 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.006894 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.011067 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012477 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008572 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011318 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.017523 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.019331 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.013038 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.006894 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.011067 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.022847 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.012591 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.011806 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.011067 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012477 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008572 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009811 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007609 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011495 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007593 | | 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.008333 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021513 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.012202 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021513 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.012202 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.007555 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007577 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.007414 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.011636 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.010341 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.010341 | | 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.007058 | | 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.007058 | | 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | -0.009602 | | 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | 0.009602 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022175 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022175 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.014285 | | 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.014285 | | 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | 0.006613 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008020 | | 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.008333 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021513 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.012202 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021513 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.012202 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.010341 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.007555 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007577 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.007414 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.011636 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.010341 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022175 | | 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | 0.009602 | | 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.007058 | | 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.007058 | | 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | 0.009602 | | 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.014285 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.014285 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022175 | | 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | -0.006613 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008020 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011318 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.008679 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.011067 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.013326 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008913 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.015010 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008897 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.007923 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.010999 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012477 | | 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | -0.008572 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.007509 | | 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.006826 | | 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.006822 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.015419 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.011067 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007796 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011318 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.015418 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.011067 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.007923 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.010999 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012477 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.008679 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.011067 | | 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | -0.008572 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.007509 | | 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.006826 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.015010 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008897 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007796 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.013326 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008913 | | 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.006822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197293 Printed all double excitations greater than 0.006559 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8336 % Double Excitation Contribution : 4.1664 % ||T1||/||T2|| : 4.7960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.686747 | | 7 2 | 1 1 | 25 | | 0.686747 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.055198 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.063104 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.055198 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.063104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.195789 Printed all double excitations greater than 0.040824 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.9080 % Double Excitation Contribution : 18.0920 % ||T1||/||T2|| : 2.1277 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 | 42 | | 0.631290 | | 7 2 | 2 1 | 26 | | 0.631299 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.099045 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.109499 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.109500 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.099044 | | 2 3 5 1 | 5 2 2 3 | 104 32 | 15538 | -0.097959 | | 3 2 5 1 | 12 2 1 3 | 96 32 | 28298 | -0.097960 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.150238 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.104246 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.104245 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.150236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.181006 Printed all double excitations greater than 0.085069 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= 0.199001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192353 5.234200 2 0.211915 5.766493 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= 0.211915 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192109 5.227564 2 0.211671 5.759855 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= 0.211671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192114 5.227685 2 0.211675 5.759977 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.138203957247384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2019 % Double Excitation Contribution : 2.7981 % ||T1||/||T2|| : 5.8939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.689800 | | 7 2 | 1 1 | 25 | | -0.689800 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.009557 | | 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.010603 | | 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | -0.008738 | | 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.009557 | | 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.010603 | | 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | 0.008738 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011821 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007736 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.009988 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007713 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011284 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.025182 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.014413 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.013199 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.006726 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010987 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.019297 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.020884 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.014242 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.007401 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010987 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012430 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008552 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011284 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.019297 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.020884 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.014242 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.007401 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010987 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.025182 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.014413 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.013199 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.006726 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010987 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012430 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008552 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009988 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007713 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011821 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007736 | | 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.008352 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021429 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.012205 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021429 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.012205 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.007497 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007358 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.007439 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.011636 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.010290 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.010290 | | 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.007135 | | 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.007135 | | 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | -0.009737 | | 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | 0.009737 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022088 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022088 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.014287 | | 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.014287 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008015 | | 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.008352 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021429 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.012205 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021429 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.012205 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.010290 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.007497 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007358 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.007439 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.011636 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.010290 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022088 | | 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | 0.009737 | | 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.007135 | | 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.007135 | | 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | 0.009737 | | 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.014287 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.014287 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022088 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008015 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011284 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.009138 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.010623 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010987 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.013199 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008842 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.015032 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008864 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.006874 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.009877 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012430 | | 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | -0.008552 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.007306 | | 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.006905 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.017094 | | 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | -0.006878 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010987 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007718 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011284 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.017094 | | 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | 0.006878 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010987 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.006874 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.009877 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012430 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.009138 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.010623 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010987 | | 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | -0.008552 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.007306 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.015032 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008864 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007718 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.013199 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008842 | | 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.006905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197182 Printed all double excitations greater than 0.006691 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7682 % Double Excitation Contribution : 4.2318 % ||T1||/||T2|| : 4.7571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.685965 | | 7 2 | 1 1 | 25 | | 0.685965 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.052896 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.061578 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.052896 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.061578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195722 Printed all double excitations greater than 0.041143 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.192114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192483 5.237718 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.192483 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192476 5.237539 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.157403199319774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1991 % Double Excitation Contribution : 2.8009 % ||T1||/||T2|| : 5.8909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.689778 | | 7 2 | 1 1 | 25 | | -0.689778 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.009566 | | 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.010614 | | 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | -0.008745 | | 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.009566 | | 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.010614 | | 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | 0.008745 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011825 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007739 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.009989 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007715 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011282 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.025233 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.014463 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.013236 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.006745 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010985 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.019336 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.020927 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.014274 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.007416 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010985 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012428 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008551 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011282 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.019336 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.020927 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.014274 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.007416 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010985 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.025233 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.014463 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.013236 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.006745 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010985 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012428 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008551 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009989 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007715 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011825 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007739 | | 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.008353 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021426 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.012205 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021426 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.012205 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.007495 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007355 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.007440 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.011635 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.010289 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.010289 | | 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.007134 | | 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.007134 | | 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | -0.009737 | | 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | 0.009737 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022086 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022086 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.014287 | | 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.014287 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008014 | | 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.008353 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021426 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.012205 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021426 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.012205 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.010289 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.007495 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007355 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.007440 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.011635 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.010289 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022086 | | 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | 0.009737 | | 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.007134 | | 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.007134 | | 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | 0.009737 | | 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.014287 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.014287 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022086 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008014 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011282 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.009201 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.010672 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010985 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.013190 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008839 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.015026 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008863 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.006850 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.009851 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012428 | | 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | -0.008551 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.007303 | | 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.006904 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.017136 | | 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | -0.006920 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010985 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007717 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011282 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.017136 | | 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | 0.006920 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010985 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.006850 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.009851 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012428 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.009201 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.010672 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010985 | | 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | -0.008551 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.007303 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.015026 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008863 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007717 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.013190 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008839 | | 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.006904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197179 Printed all double excitations greater than 0.006694 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 98992 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.726727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1421639354 3.8684774677 2 0.1712864983 4.6609427158 3 0.6344954162 17.2654985499 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.207715283633064 @@ 8 2 -109.178592720737896 @@ 8 3 -108.715383802850070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2928 % Double Excitation Contribution (+/-): 0.1144 % / 0.5928 % ||T1||/||T2|| : 11.8489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.695214 | | 7 2 | 1 1 | 25 | | 0.695214 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.005508 | | 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.005682 | | 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.004813 | | 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.005508 | | 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.005682 | | 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.004813 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005776 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004009 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.005550 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.005441 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.004036 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.012425 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.007788 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.006910 | | 1 3 5 2 | 27 11 1 1 | 143 35 | (-) 5923 | -0.003408 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005702 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.012425 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004431 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.007788 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.004173 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.006910 | | 5 2 1 3 | 2 3 3 1 | 58 42 | (-) 7028 | -0.003408 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.005550 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.005441 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.004036 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005776 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004009 | | 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.004200 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011152 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006272 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003506 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.004624 | | 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.004108 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004070 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003683 | | 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003521 | | 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.003574 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.005918 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.005089 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004439 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004031 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003681 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.013271 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003959 | | 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.005975 | | 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.003493 | | 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003558 | | 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.004809 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003509 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.005330 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.008182 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.004924 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004986 | | 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003415 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011099 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.007116 | | 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | -0.003392 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003816 | | 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.004200 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003506 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.004624 | | 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.004108 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011152 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006272 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.005089 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004070 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003683 | | 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003521 | | 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.003574 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.005918 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004439 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004031 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003681 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011099 | | 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.003493 | | 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.005975 | | 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.004809 | | 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003558 | | 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003415 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003509 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.007116 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.013271 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003959 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.005330 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.008182 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.004924 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004986 | | 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | -0.003392 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003816 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005345 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005786 | | 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003415 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.003838 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005759 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.003897 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.007235 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004336 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.005172 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006369 | | 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004295 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.003823 | | 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003448 | | 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003383 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.005009 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.004680 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003972 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005345 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005786 | | 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003415 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.005009 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.004680 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.005172 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006369 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005702 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004431 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.003838 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.004173 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005759 | | 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004295 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.003823 | | 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003448 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.007235 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004336 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003972 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.003897 | | 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199292 Printed all double excitations greater than 0.003364 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7895 % Double Excitation Contribution (+/-): 0.1357 % / 1.0748 % ||T1||/||T2|| : 9.0340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | -0.695537 | | 7 2 | 1 1 | 25 | | 0.695537 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.028819 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.032212 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.028819 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.032212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198786 Printed all double excitations greater than 0.022004 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6238 % Double Excitation Contribution (+/-): 0.7674 % / 96.6088 % ||T1||/||T2|| : 0.1641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.054803 | | 6 3 | 2 1 | 42 | | -0.041506 | | 7 2 | 2 1 | 26 | | -0.041506 | | 8 1 | 1 3 | 17 | | -0.128560 | | 8 1 | 2 3 | 18 | | 0.048324 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.673158 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.673158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.032396 Printed all double excitations greater than 0.197359 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= 0.634495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144533 3.932935 2 0.173937 4.733077 3 0.638717 17.380363 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= 0.638717 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144436 3.930303 2 0.173832 4.730205 3 0.638529 17.375270 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= 0.638529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144440 3.930420 2 0.173837 4.730333 3 0.638537 17.375486 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.711341830692490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2919 % Double Excitation Contribution (+/-): 0.1135 % / 0.5947 % ||T1||/||T2|| : 11.8412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.695078 | | 7 2 | 1 1 | 25 | | 0.695078 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.005537 | | 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.005705 | | 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.004836 | | 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.005537 | | 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.005705 | | 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.004836 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005779 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004012 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.005721 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.005591 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.004137 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.012540 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.007910 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.006998 | | 1 3 5 2 | 27 11 1 1 | 143 35 | (-) 5923 | -0.003448 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005576 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.012540 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004380 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.007910 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.004115 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.006998 | | 5 2 1 3 | 2 3 3 1 | 58 42 | (-) 7028 | -0.003448 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.005721 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.005591 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.004137 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005779 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004012 | | 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.004202 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011131 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006270 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003515 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.004623 | | 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.004109 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004066 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003662 | | 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003519 | | 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.003578 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.005919 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.005076 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004431 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004016 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003684 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.013231 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003952 | | 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.005991 | | 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.003510 | | 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003564 | | 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | -0.003369 | | 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.004818 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003508 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.005175 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.008141 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.004915 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004978 | | 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003414 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011078 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.007114 | | 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | -0.003396 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003815 | | 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.004202 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003515 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.004623 | | 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.004109 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011131 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006270 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.005076 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004066 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003662 | | 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003519 | | 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.003578 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.005919 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004431 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004016 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003684 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011078 | | 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.003510 | | 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.005991 | | 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | -0.003369 | | 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.004818 | | 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003564 | | 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003414 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003508 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.007114 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.013231 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003952 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.005175 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.008141 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.004915 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004978 | | 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | -0.003396 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003815 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005338 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005779 | | 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003414 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.003986 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005754 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.003883 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.007210 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004321 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.005072 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006361 | | 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004293 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.003800 | | 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003429 | | 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003383 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.004794 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.004828 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003960 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005338 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005779 | | 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003414 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.004794 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.004828 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.005072 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006361 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005576 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004380 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.003986 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.004115 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005754 | | 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004293 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.003800 | | 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003429 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.007210 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004321 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003960 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.003883 | | 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199291 Printed all double excitations greater than 0.003366 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7942 % Double Excitation Contribution (+/-): 0.1348 % / 1.0709 % ||T1||/||T2|| : 9.0517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | -0.695427 | | 7 2 | 1 1 | 25 | | 0.695427 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.028444 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.031997 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.028444 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.031997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198791 Printed all double excitations greater than 0.021962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7068 % Double Excitation Contribution (+/-): 0.7606 % / 96.5326 % ||T1||/||T2|| : 0.1668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.055960 | | 6 3 | 2 1 | 42 | | -0.043338 | | 7 2 | 2 1 | 26 | | -0.043338 | | 8 1 | 1 3 | 17 | | -0.129973 | | 8 1 | 2 3 | 18 | | 0.048491 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.672730 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.672730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.032905 Printed all double excitations greater than 0.197275 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= 0.173837 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152656 4.153971 2 0.183219 4.985646 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= 0.183219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152537 4.150742 2 0.183087 4.982041 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= 0.183087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152539 4.150788 2 0.183089 4.982092 Converged root to diff. -0.000002 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.166790698135728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2910 % Double Excitation Contribution (+/-): 0.1101 % / 0.5989 % ||T1||/||T2|| : 11.8343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.694607 | | 7 2 | 1 1 | 25 | | 0.694607 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.005631 | | 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.005779 | | 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.004914 | | 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.005631 | | 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.005779 | | 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.004914 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005771 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004014 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.006246 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006050 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.004450 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.012854 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008266 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.007259 | | 1 3 5 2 | 27 11 1 1 | 143 35 | (-) 5923 | -0.003571 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005132 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.012854 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004207 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008266 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003897 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.007259 | | 5 2 1 3 | 2 3 3 1 | 58 42 | (-) 7028 | -0.003571 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.006246 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006050 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.004450 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005771 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004014 | | 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.004207 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011037 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006259 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003541 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.004610 | | 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.004109 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004037 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003580 | | 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003507 | | 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.003589 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.005913 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.005015 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004390 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003946 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003690 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.013046 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003915 | | 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.006039 | | 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.003559 | | 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003570 | | 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | -0.003429 | | 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.004832 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003502 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.004632 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.007974 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.004870 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004936 | | 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003403 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010980 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.007096 | | 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | -0.003402 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003806 | | 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.004207 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003541 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.004610 | | 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.004109 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011037 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006259 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.005015 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004037 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003580 | | 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003507 | | 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.003589 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.005913 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004390 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003946 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003690 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010980 | | 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.003559 | | 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.006039 | | 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | -0.003429 | | 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.004832 | | 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003570 | | 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003403 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003502 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.007096 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.013046 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003915 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.004632 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.007974 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.004870 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004936 | | 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | -0.003402 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003806 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005302 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005742 | | 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003408 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | -0.003958 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004439 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005738 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.003818 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.007096 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004261 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.004715 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006316 | | 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004283 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.003709 | | 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003376 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.004086 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.005281 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003907 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005302 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005742 | | 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003408 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.004086 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.005281 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.004715 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006316 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005132 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | -0.003958 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004207 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004439 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003897 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005738 | | 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004283 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.003709 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.007096 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004261 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003907 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.003818 | | 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199290 Printed all double excitations greater than 0.003368 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.9821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8157 % Double Excitation Contribution (+/-): 0.1313 % / 1.0529 % ||T1||/||T2|| : 9.1346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | -0.695064 | | 7 2 | 1 1 | 25 | | 0.695064 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.027027 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.031155 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.027027 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.031155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198812 Printed all double excitations greater than 0.021765 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.152539 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152936 4.161588 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.152936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152931 4.161455 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.196948546254404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2911 % Double Excitation Contribution (+/-): 0.1100 % / 0.5990 % ||T1||/||T2|| : 11.8345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.694594 | | 7 2 | 1 1 | 25 | | 0.694594 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.005633 | | 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.005783 | | 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.004916 | | 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.005633 | | 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.005783 | | 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.004916 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005771 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004013 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.006263 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006062 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.004459 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.012866 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008276 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.007266 | | 1 3 5 2 | 27 11 1 1 | 143 35 | (-) 5923 | -0.003575 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005112 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.012866 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004205 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008276 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003889 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.007266 | | 5 2 1 3 | 2 3 3 1 | 58 42 | (-) 7028 | -0.003575 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.006263 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006062 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.004459 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005771 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004013 | | 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.004207 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011034 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006259 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003540 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.004610 | | 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.004110 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004036 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003577 | | 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003507 | | 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.003589 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.005912 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.005012 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004387 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003944 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003691 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.013042 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003915 | | 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.006043 | | 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.003560 | | 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003570 | | 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | -0.003431 | | 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.004833 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003502 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.004616 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.007971 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.004869 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004935 | | 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003402 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010978 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.007096 | | 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | -0.003401 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003805 | | 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.004207 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003540 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.004610 | | 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.004110 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011034 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006259 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.005012 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004036 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003577 | | 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003507 | | 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.003589 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.005912 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004387 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003944 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003691 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010978 | | 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.003560 | | 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.006043 | | 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | -0.003431 | | 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.004833 | | 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003570 | | 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003402 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003502 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.007096 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.013042 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003915 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.004616 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.007971 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.004869 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004935 | | 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | -0.003401 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003805 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005300 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005740 | | 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003408 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | -0.003980 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004451 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005738 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.003814 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.007090 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004257 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.004702 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006314 | | 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004283 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.003705 | | 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003374 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.004065 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.005293 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003906 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005300 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005740 | | 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003408 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.004065 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.005293 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.004702 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006314 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005112 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | -0.003980 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004205 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004451 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003889 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005738 | | 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004283 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.003705 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.007090 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004257 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003906 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.003814 | | 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.199290 Printed all double excitations greater than 0.003368 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.7694569189 Total MP2 energy: -109.3640938038 Total CC2 energy: -109.3919765889 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5458489 | 14.85330 | 119799.974 | 92.93 | | ^1Ag | 2 | 0.6490238 | 17.66084 | 142444.261 | 94.19 | | ^1Ag | 3 | 0.6562544 | 17.85759 | 144031.201 | 92.55 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5222480 | 14.21109 | 114620.180 | 97.50 | | ^3Ag | 2 | 0.6248532 | 17.00312 | 137139.421 | 97.99 | | ^3Ag | 3 | 0.6456247 | 17.56834 | 141698.243 | 98.14 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4603539 | 12.52687 | 101035.997 | 84.70 | | ^1B3u | 2 | 0.5751273 | 15.65001 | 126225.856 | 96.08 | | ^1B3u | 3 | 0.6270644 | 17.06329 | 137624.732 | 93.24 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3874566 | 10.54323 | 85036.891 | 96.77 | | ^3B3u | 2 | 0.5569698 | 15.15592 | 122240.741 | 98.79 | | ^3B3u | 3 | 0.6205613 | 16.88633 | 136197.458 | 97.25 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4603539 | 12.52687 | 101035.997 | 84.70 | | ^1B2u | 2 | 0.5751273 | 15.65001 | 126225.856 | 96.08 | | ^1B2u | 3 | 0.6270644 | 17.06329 | 137624.732 | 93.24 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3874566 | 10.54323 | 85036.891 | 96.77 | | ^3B2u | 2 | 0.5569698 | 15.15592 | 122240.741 | 98.79 | | ^3B2u | 3 | 0.6205613 | 16.88633 | 136197.458 | 97.25 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6490231 | 17.66082 | 142444.114 | 92.43 | | ^1B1g | 2 | 0.6553310 | 17.83246 | 143828.520 | 93.15 | | ^1B1g | 3 | 0.9629592 | 26.20345 | 211345.108 | 92.72 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6456272 | 17.56841 | 141698.783 | 98.14 | | ^3B1g | 2 | 0.6551822 | 17.82841 | 143795.860 | 97.84 | | ^3B1g | 3 | 0.9616494 | 26.16781 | 211057.655 | 97.53 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2746911 | 7.47473 | 60287.738 | 97.15 | | ^1B1u | 2 | 0.3996930 | 10.87620 | 87722.476 | 96.45 | | ^1B1u | 3 | 0.5405406 | 14.70886 | 118634.956 | 93.52 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1650740 | 4.49189 | 36229.547 | 99.37 | | ^3B1u | 2 | 0.2085362 | 5.67456 | 45768.413 | 99.33 | | ^3B1u | 3 | 0.4566359 | 12.42570 | 100219.996 | 98.32 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2417359 | 6.57797 | 53054.887 | 94.06 | | ^1B2g | 2 | 0.5295389 | 14.40949 | 116220.349 | 97.08 | | ^1B2g | 3 | 0.6763533 | 18.40451 | 148442.382 | 94.72 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2058487 | 5.60143 | 45178.577 | 98.39 | | ^3B2g | 2 | 0.4875655 | 13.26733 | 107008.258 | 99.23 | | ^3B2g | 3 | 0.6636759 | 18.05954 | 145660.019 | 98.20 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2417359 | 6.57797 | 53054.887 | 94.06 | | ^1B3g | 2 | 0.5295389 | 14.40949 | 116220.349 | 97.08 | | ^1B3g | 3 | 0.6763533 | 18.40451 | 148442.382 | 94.72 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2058487 | 5.60143 | 45178.577 | 98.39 | | ^3B3g | 2 | 0.4875655 | 13.26733 | 107008.258 | 99.23 | | ^3B3g | 3 | 0.6636759 | 18.05954 | 145660.019 | 98.20 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2480560 | 6.74995 | 54441.990 | 97.61 | | ^1Au | 2 | 0.2746912 | 7.47473 | 60287.748 | 97.15 | | ^1Au | 3 | 0.7636027 | 20.77869 | 167591.421 | 94.52 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2085353 | 5.67453 | 45768.199 | 99.33 | | ^3Au | 2 | 0.2458357 | 6.68953 | 53954.701 | 99.12 | | ^3Au | 3 | 0.7594483 | 20.66564 | 166679.626 | 98.45 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8461277373 2 ^1Ag -108.7429527751 3 ^1Ag -108.7357221448 1 ^3Ag -108.8697286169 2 ^3Ag -108.7671234062 3 ^3Ag -108.7463518833 1 ^1B3u -108.9316227105 2 ^1B3u -108.8168492674 3 ^1B3u -108.7649121638 1 ^3B3u -109.0045199995 2 ^3B3u -108.8350067860 3 ^3B3u -108.7714153034 1 ^1B2u -108.9316227105 2 ^1B2u -108.8168492674 3 ^1B2u -108.7649121638 1 ^3B2u -109.0045199995 2 ^3B2u -108.8350067860 3 ^3B2u -108.7714153034 1 ^1B1g -108.7429534448 2 ^1B1g -108.7366456286 3 ^1B1g -108.4290174151 1 ^3B1g -108.7463494226 2 ^3B1g -108.7367944360 3 ^3B1g -108.4303271469 1 ^1B1u -109.1172854391 2 ^1B1u -108.9922835745 3 ^1B1u -108.8514359504 1 ^3B1u -109.2269026273 2 ^3B1u -109.1834403521 3 ^3B1u -108.9353406829 1 ^1B2g -109.1502407333 2 ^1B2g -108.8624377129 3 ^1B2g -108.7156233263 1 ^3B2g -109.1861278459 2 ^3B2g -108.9044110860 3 ^3B2g -108.7283007038 1 ^1B3g -109.1502407333 2 ^1B3g -108.8624377129 3 ^1B3g -108.7156233263 1 ^3B3g -109.1861278459 2 ^3B3g -108.9044110860 3 ^3B3g -108.7283007038 1 ^1Au -109.1439206268 2 ^1Au -109.1172853927 3 ^1Au -108.6283738813 1 ^3Au -109.1834413272 2 ^3Au -109.1461408795 3 ^3Au -108.6325283242 Total SCF energy: -108.7694569189 Total RSTAR energy: -109.3919765889 Total CCSD energy: -109.3068318168 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.3963711 | 10.78581 | 86993.399 | 1.70 | | ^1Ag | 2 | 0.5289403 | 14.39320 | 116088.966 | 29.03 | | ^1Ag | 3 | 0.5371127 | 14.61558 | 117882.613 | 1.66 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.3950074 | 10.74870 | 86694.105 | 0.51 | | ^3Ag | 2 | 0.5327543 | 14.49698 | 116926.057 | 98.37 | | ^3Ag | 3 | 0.5698984 | 15.50772 | 125078.245 | 60.89 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4243635 | 11.54752 | 93137.015 | 57.50 | | ^1B3u | 2 | 0.5459308 | 14.85553 | 119817.954 | 94.00 | | ^1B3u | 3 | 0.5530721 | 15.04986 | 121385.298 | 36.04 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3758469 | 10.22731 | 82488.849 | 95.98 | | ^3B3u | 2 | 0.4562313 | 12.41469 | 100131.204 | 6.11 | | ^3B3u | 3 | 0.5170301 | 14.06910 | 113474.988 | 21.22 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4243635 | 11.54752 | 93137.015 | 57.50 | | ^1B2u | 2 | 0.5459308 | 14.85553 | 119817.954 | 94.00 | | ^1B2u | 3 | 0.5530721 | 15.04986 | 121385.298 | 36.04 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3758469 | 10.22731 | 82488.849 | 95.98 | | ^3B2u | 2 | 0.4562313 | 12.41469 | 100131.204 | 6.11 | | ^3B2u | 3 | 0.5170301 | 14.06910 | 113474.988 | 21.22 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.4567933 | 12.42998 | 100254.532 | 0.03 | | ^1B1g | 2 | 0.5289404 | 14.39320 | 116088.988 | 18.21 | | ^1B1g | 3 | 0.5371125 | 14.61557 | 117882.557 | 0.87 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.3950074 | 10.74870 | 86694.109 | 0.51 | | ^3B1g | 2 | 0.4537016 | 12.34585 | 99575.993 | 2.52 | | ^3B1g | 3 | 0.5504848 | 14.97945 | 120817.439 | 43.54 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2235394 | 6.08282 | 49061.236 | 95.65 | | ^1B1u | 2 | 0.3813746 | 10.37773 | 83702.059 | 95.93 | | ^1B1u | 3 | 0.5596998 | 15.23021 | 122839.911 | 94.23 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0986691 | 2.68492 | 21655.362 | 99.40 | | ^3B1u | 2 | 0.1550702 | 4.21968 | 34033.982 | 99.31 | | ^3B1u | 3 | 0.4383807 | 11.92895 | 96213.448 | 98.62 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2230639 | 6.06988 | 48956.872 | 94.46 | | ^1B2g | 2 | 0.4843326 | 13.17936 | 106298.727 | 95.74 | | ^1B2g | 3 | 0.6449567 | 17.55016 | 141551.627 | 93.18 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1798149 | 4.89301 | 39464.798 | 98.74 | | ^3B2g | 2 | 0.4397370 | 11.96585 | 96511.109 | 99.03 | | ^3B2g | 3 | 0.6357684 | 17.30014 | 139535.032 | 98.17 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2230639 | 6.06988 | 48956.872 | 94.46 | | ^1B3g | 2 | 0.4843326 | 13.17936 | 106298.727 | 95.74 | | ^1B3g | 3 | 0.6449567 | 17.55016 | 141551.627 | 93.18 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1798149 | 4.89301 | 39464.798 | 98.74 | | ^3B3g | 2 | 0.4397370 | 11.96585 | 96511.109 | 99.03 | | ^3B3g | 3 | 0.6357684 | 17.30014 | 139535.032 | 98.17 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2020808 | 5.49890 | 44351.615 | 96.96 | | ^1Au | 2 | 0.2235397 | 6.08282 | 49061.286 | 95.65 | | ^1Au | 3 | 0.7278061 | 19.80461 | 159734.985 | 89.13 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1550696 | 4.21966 | 34033.845 | 99.31 | | ^3Au | 2 | 0.1918688 | 5.22102 | 42110.330 | 98.91 | | ^3Au | 3 | 0.7267271 | 19.77525 | 159498.161 | 97.27 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.9104607218 2 ^1Ag -108.7778915619 3 ^1Ag -108.7697191086 1 ^3Ag -108.9118244081 2 ^3Ag -108.7740774965 3 ^3Ag -108.7369333928 1 ^1B3u -108.8824683496 2 ^1B3u -108.7609010443 3 ^1B3u -108.7537596999 1 ^3B3u -108.9309849632 2 ^3B3u -108.8506004793 3 ^3B3u -108.7898017252 1 ^1B2u -108.8824683496 2 ^1B2u -108.7609010443 3 ^1B2u -108.7537596999 1 ^3B2u -108.9309849632 2 ^3B2u -108.8506004793 3 ^3B2u -108.7898017252 1 ^1B1g -108.8500385528 2 ^1B1g -108.7778914629 3 ^1B1g -108.7697193635 1 ^3B1g -108.9118243887 2 ^3B1g -108.8531302071 3 ^3B1g -108.7563470566 1 ^1B1u -109.0832923744 2 ^1B1u -108.9254571704 3 ^1B1u -108.7471319966 1 ^3B1u -109.2081627270 2 ^3B1u -109.1517615816 3 ^3B1u -108.8684510900 1 ^1B2g -109.0837678941 2 ^1B2g -108.8224991752 3 ^1B2g -108.6618751432 1 ^3B2g -109.1270169644 2 ^3B2g -108.8670948445 3 ^3B2g -108.6710634244 1 ^1B3g -109.0837678941 2 ^1B3g -108.8224991752 3 ^1B3g -108.6618751432 1 ^3B3g -109.1270169644 2 ^3B3g -108.8670948445 3 ^3B3g -108.6710634244 1 ^1Au -109.1047509871 2 ^1Au -109.0832921500 3 ^1Au -108.5790256683 1 ^3Au -109.1517622060 2 ^3Au -109.1149630338 3 ^3Au -108.5801047151 Total SCF energy: -108.7694569189 Total RSTAR energy: -109.3068318168 Total CC3 energy: -109.3498792191 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.3130608 | 8.51882 | 68708.909 | 1.05 | | ^1Ag | 2 | 0.4395684 | 11.96126 | 96474.106 | 0.27 | | ^1Ag | 3 | 0.4534769 | 12.33973 | 99526.665 | 8.88 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.3152788 | 8.57917 | 69195.689 | 0.36 | | ^3Ag | 2 | 0.4791462 | 13.03823 | 105160.434 | 12.28 | | ^3Ag | 3 | 0.4813495 | 13.09819 | 105643.999 | 7.05 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3607391 | 9.81621 | 79173.086 | 23.44 | | ^1B3u | 2 | 0.4689580 | 12.76100 | 102924.388 | 14.31 | | ^1B3u | 3 | 0.5014819 | 13.64602 | 110062.558 | 59.02 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3487290 | 9.48940 | 76537.174 | 39.79 | | ^3B3u | 2 | 0.3591226 | 9.77222 | 78818.295 | 56.57 | | ^3B3u | 3 | 0.4152861 | 11.30051 | 91144.763 | 65.84 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3607391 | 9.81621 | 79173.086 | 23.44 | | ^1B2u | 2 | 0.4689580 | 12.76100 | 102924.388 | 14.31 | | ^1B2u | 3 | 0.5014819 | 13.64602 | 110062.558 | 59.02 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3487290 | 9.48940 | 76537.174 | 39.79 | | ^3B2u | 2 | 0.3591226 | 9.77222 | 78818.295 | 56.57 | | ^3B2u | 3 | 0.4152861 | 11.30051 | 91144.763 | 65.84 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3793471 | 10.32256 | 83257.072 | 0.03 | | ^1B1g | 2 | 0.4395677 | 11.96125 | 96473.965 | 0.14 | | ^1B1g | 3 | 0.4534731 | 12.33963 | 99525.837 | 5.00 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.3152772 | 8.57913 | 69195.348 | 0.36 | | ^3B1g | 2 | 0.3665670 | 9.97480 | 80452.161 | 1.22 | | ^3B1g | 3 | 0.4549503 | 12.37983 | 99850.039 | 4.35 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2116744 | 5.75995 | 46457.166 | 95.77 | | ^1B1u | 2 | 0.3246714 | 8.83476 | 71257.142 | 96.20 | | ^1B1u | 3 | 0.5273918 | 14.35106 | 115749.118 | 92.57 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1036296 | 2.81991 | 22744.076 | 99.33 | | ^3B1u | 2 | 0.1529311 | 4.16147 | 33564.499 | 99.29 | | ^3B1u | 3 | 0.4311711 | 11.73276 | 94631.113 | 98.16 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2172666 | 5.91213 | 47684.510 | 93.41 | | ^1B2g | 2 | 0.4658824 | 12.67731 | 102249.374 | 94.40 | | ^1B2g | 3 | 0.5995651 | 16.31500 | 131589.332 | 33.85 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1760964 | 4.79183 | 38648.685 | 98.54 | | ^3B2g | 2 | 0.4273733 | 11.62942 | 93797.592 | 98.77 | | ^3B2g | 3 | 0.5752940 | 15.65455 | 126262.437 | 16.90 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2172666 | 5.91213 | 47684.510 | 93.41 | | ^1B3g | 2 | 0.4658824 | 12.67731 | 102249.374 | 94.40 | | ^1B3g | 3 | 0.5995651 | 16.31500 | 131589.332 | 33.85 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1760964 | 4.79183 | 38648.685 | 98.54 | | ^3B3g | 2 | 0.4273733 | 11.62942 | 93797.592 | 98.77 | | ^3B3g | 3 | 0.5752940 | 15.65455 | 126262.437 | 16.90 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1924760 | 5.23754 | 42243.603 | 97.20 | | ^1Au | 2 | 0.2116753 | 5.75998 | 46457.350 | 95.77 | | ^1Au | 3 | 0.6968225 | 18.96150 | 152934.858 | 81.91 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1529307 | 4.16146 | 33564.403 | 99.29 | | ^3Au | 2 | 0.1830885 | 4.98209 | 40183.285 | 98.82 | | ^3Au | 3 | 0.6385374 | 17.37549 | 140142.757 | 2.71 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -109.0368183929 2 ^1Ag -108.9103108437 3 ^1Ag -108.8964023622 1 ^3Ag -109.0346004584 2 ^3Ag -108.8707330224 3 ^3Ag -108.8685297386 1 ^1B3u -108.9891400935 2 ^1B3u -108.8809211983 3 ^1B3u -108.8483973006 1 ^3B3u -109.0011501924 2 ^3B3u -108.9907566387 3 ^3B3u -108.9345931172 1 ^1B2u -108.9891400935 2 ^1B2u -108.8809211983 3 ^1B2u -108.8483973006 1 ^3B2u -109.0011501924 2 ^3B2u -108.9907566387 3 ^3B2u -108.9345931172 1 ^1B1g -108.9705320816 2 ^1B1g -108.9103114882 3 ^1B1g -108.8964061369 1 ^3B1g -109.0346020124 2 ^3B1g -108.9833121988 3 ^3B1g -108.8949289606 1 ^1B1u -109.1382047943 2 ^1B1u -109.0252077870 3 ^1B1u -108.8224874272 1 ^3B1u -109.2462495829 2 ^3B1u -109.1969481081 3 ^3B1u -108.9187081405 1 ^1B2g -109.1326126030 2 ^1B2g -108.8839967881 3 ^1B2g -108.7503141014 1 ^3B2g -109.1737828512 2 ^3B2g -108.9225059417 3 ^3B2g -108.7745852190 1 ^1B3g -109.1326126030 2 ^1B3g -108.8839967881 3 ^1B3g -108.7503141014 1 ^3B3g -109.1737828512 2 ^3B3g -108.9225059417 3 ^3B3g -108.7745852190 1 ^1Au -109.1574031993 2 ^1Au -109.1382039572 3 ^1Au -108.6530567275 1 ^3Au -109.1969485463 2 ^3Au -109.1667906981 3 ^3Au -108.7113418307 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 132769.471 34262.971 Date and time (Linux) : Sat Jan 25 23:01:53 2020 Host name : nazare054.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 36 hours 52 minutes 52 seconds Total wall time used in DALTON: 9 hours 31 minutes 4 seconds Date and time (Linux) : Sat Jan 25 23:01:53 2020 Host name : nazare054.cluster